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_B DATA FIRST_RESID 2 DATA SEQUENCE LAKVLKKRGA VLRGDFVLSS GRRSSVYIDX RRLLGDESSY SVALDLLLEV DATA SEQUENCE GGQDLARSSA VIGVATGGLP WAAXLALRLS KPLGYVRPXX XXXXXXSQVE DATA SEQUENCE GDPPKGRVVV VDDVATTGTS IAKSIEVLRS NGYTVGTALV LVDRGEGAGE DATA SEQUENCE LLARXGVRLV SVATLKTILE KLGW 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 0.000 176.827 176.870 -0.071 0.000 1.165 2 L CA 0.000 54.800 54.840 -0.067 0.000 0.813 2 L CB 0.000 42.003 42.059 -0.093 0.000 0.961 3 A N 0.570 123.347 122.820 -0.072 0.000 1.883 3 A HA -0.261 4.059 4.320 0.000 0.000 0.217 3 A C 2.189 179.738 177.584 -0.059 0.000 1.186 3 A CA 2.420 54.408 52.037 -0.081 0.000 0.624 3 A CB -0.560 18.396 19.000 -0.073 0.000 0.822 3 A HN 0.483 nan 8.150 nan 0.000 0.444 4 K N -0.388 119.990 120.400 -0.035 0.000 2.097 4 K HA -0.072 4.248 4.320 0.000 0.000 0.205 4 K C 1.747 178.338 176.600 -0.015 0.000 1.050 4 K CA 1.485 57.762 56.287 -0.017 0.000 0.938 4 K CB -0.234 32.260 32.500 -0.010 0.000 0.718 4 K HN 0.232 nan 8.250 nan 0.000 0.442 5 V N 1.816 121.717 119.914 -0.021 0.000 2.343 5 V HA -0.244 3.876 4.120 0.000 0.000 0.247 5 V C 2.306 178.393 176.094 -0.011 0.000 1.051 5 V CA 1.531 63.824 62.300 -0.011 0.000 1.036 5 V CB -0.370 31.449 31.823 -0.008 0.000 0.654 5 V HN 0.320 nan 8.190 nan 0.000 0.451 6 L N -0.078 121.122 121.223 -0.037 0.000 2.017 6 L HA -0.220 4.120 4.340 0.000 0.000 0.208 6 L C 2.597 179.448 176.870 -0.033 0.000 1.073 6 L CA 2.097 56.906 54.840 -0.051 0.000 0.745 6 L CB -0.689 41.306 42.059 -0.108 0.000 0.894 6 L HN 0.325 nan 8.230 nan 0.000 0.432 7 K N 0.650 121.034 120.400 -0.028 0.000 2.032 7 K HA -0.249 4.071 4.320 0.000 0.000 0.209 7 K C 2.340 178.959 176.600 0.032 0.000 1.048 7 K CA 1.462 57.757 56.287 0.012 0.000 0.927 7 K CB -0.094 32.423 32.500 0.029 0.000 0.712 7 K HN 0.006 nan 8.250 nan 0.000 0.441 8 K N 0.606 121.019 120.400 0.022 0.000 2.211 8 K HA -0.136 4.184 4.320 0.000 0.000 0.204 8 K C 1.289 177.907 176.600 0.030 0.000 1.047 8 K CA 1.171 57.473 56.287 0.025 0.000 0.935 8 K CB 0.144 32.653 32.500 0.016 0.000 0.728 8 K HN 0.113 nan 8.250 nan 0.000 0.452 9 R N -0.562 119.956 120.500 0.029 0.000 2.393 9 R HA 0.084 4.424 4.340 0.000 0.000 0.244 9 R C 0.547 176.873 176.300 0.043 0.000 0.920 9 R CA 0.593 56.716 56.100 0.038 0.000 1.076 9 R CB 0.032 30.359 30.300 0.045 0.000 1.119 9 R HN 0.404 nan 8.270 nan 0.000 0.524 10 G N 1.228 110.055 108.800 0.046 0.000 2.323 10 G HA2 -0.337 3.623 3.960 0.000 0.000 0.292 10 G HA3 -0.337 3.623 3.960 0.000 0.000 0.292 10 G C 0.851 175.780 174.900 0.049 0.000 1.040 10 G CA 0.509 45.647 45.100 0.063 0.000 0.942 10 G HN 0.426 nan 8.290 nan 0.000 0.506 11 A N -1.318 121.507 122.820 0.008 0.000 2.169 11 A HA 0.518 4.838 4.320 0.000 0.000 0.212 11 A C 1.208 178.739 177.584 -0.088 0.000 1.153 11 A CA 1.335 53.353 52.037 -0.032 0.000 0.756 11 A CB 0.408 19.375 19.000 -0.056 0.000 0.813 11 A HN 1.097 nan 8.150 nan 0.000 0.471 12 V N 2.741 122.604 119.914 -0.085 0.000 2.333 12 V HA 0.374 4.494 4.120 0.000 0.000 0.274 12 V C -0.598 175.542 176.094 0.077 0.000 1.028 12 V CA -0.608 61.594 62.300 -0.164 0.000 0.851 12 V CB 0.945 32.487 31.823 -0.468 0.000 1.000 12 V HN 0.215 nan 8.190 nan 0.000 0.456 13 L N 5.149 126.462 121.223 0.149 0.000 2.334 13 L HA 0.668 5.008 4.340 0.000 0.000 0.272 13 L C 0.265 177.446 176.870 0.517 0.000 1.020 13 L CA -0.571 54.474 54.840 0.341 0.000 0.812 13 L CB 1.848 44.110 42.059 0.338 0.000 1.264 13 L HN 0.596 nan 8.230 nan 0.000 0.439 14 R N 0.207 121.009 120.500 0.503 0.000 2.668 14 R HA 0.830 5.170 4.340 0.000 0.000 0.279 14 R C 0.028 176.516 176.300 0.313 0.000 0.976 14 R CA -0.534 55.834 56.100 0.448 0.000 0.978 14 R CB 2.109 32.545 30.300 0.227 0.000 1.133 14 R HN 0.903 nan 8.270 nan 0.000 0.484 15 G N 0.512 109.348 108.800 0.059 0.000 2.360 15 G HA2 -0.012 3.948 3.960 0.000 0.000 0.276 15 G HA3 -0.012 3.948 3.960 0.000 0.000 0.276 15 G C -1.873 172.609 174.900 -0.696 0.000 1.256 15 G CA -0.553 44.265 45.100 -0.470 0.000 0.890 15 G HN 0.475 nan 8.290 nan 0.000 0.486 16 D N 0.378 120.243 120.400 -0.892 0.000 2.438 16 D HA 0.594 5.234 4.640 0.000 0.000 0.257 16 D C -1.040 174.922 176.300 -0.564 0.000 1.148 16 D CA -0.273 53.417 54.000 -0.517 0.000 0.902 16 D CB 0.332 40.975 40.800 -0.261 0.000 1.062 16 D HN 0.128 nan 8.370 nan 0.000 0.518 17 F N 1.013 120.983 119.950 0.033 0.000 2.470 17 F HA 0.471 4.998 4.527 0.000 0.000 0.329 17 F C 0.607 176.423 175.800 0.025 0.000 1.072 17 F CA -1.114 56.899 58.000 0.020 0.000 0.989 17 F CB 1.628 40.656 39.000 0.047 0.000 1.193 17 F HN -0.109 nan 8.300 nan 0.000 0.481 18 V N 4.352 124.389 119.914 0.204 0.000 2.293 18 V HA 0.287 4.407 4.120 0.000 0.000 0.275 18 V C 0.131 176.298 176.094 0.122 0.000 1.021 18 V CA -0.710 61.663 62.300 0.122 0.000 0.815 18 V CB 0.649 32.515 31.823 0.072 0.000 1.025 18 V HN 0.556 nan 8.190 nan 0.000 0.448 19 L N 3.211 124.506 121.223 0.120 0.000 2.476 19 L HA 0.158 4.498 4.340 0.000 0.000 0.264 19 L C 1.939 178.848 176.870 0.064 0.000 1.224 19 L CA 0.142 55.039 54.840 0.094 0.000 0.821 19 L CB 0.559 42.669 42.059 0.084 0.000 1.101 19 L HN 0.771 nan 8.230 nan 0.000 0.488 20 S N -1.299 114.433 115.700 0.053 0.000 2.469 20 S HA -0.154 4.316 4.470 0.000 0.000 0.238 20 S C 1.653 176.272 174.600 0.032 0.000 0.998 20 S CA 0.900 59.124 58.200 0.039 0.000 0.957 20 S CB -0.469 62.751 63.200 0.034 0.000 0.764 20 S HN 0.805 nan 8.310 nan 0.000 0.514 21 S N 0.493 116.213 115.700 0.034 0.000 2.522 21 S HA 0.413 4.883 4.470 0.000 0.000 0.227 21 S C 1.732 176.349 174.600 0.029 0.000 0.986 21 S CA 0.545 58.762 58.200 0.027 0.000 0.929 21 S CB -0.548 62.667 63.200 0.026 0.000 0.769 21 S HN 1.314 nan 8.310 nan 0.000 0.529 22 G N 1.128 109.949 108.800 0.035 0.000 2.213 22 G HA2 -0.257 3.703 3.960 0.000 0.000 0.236 22 G HA3 -0.257 3.703 3.960 0.000 0.000 0.236 22 G C 0.151 175.074 174.900 0.038 0.000 0.991 22 G CA -0.013 45.107 45.100 0.034 0.000 0.629 22 G HN 0.655 nan 8.290 nan 0.000 0.517 23 R N 0.914 121.440 120.500 0.043 0.000 2.441 23 R HA 0.560 4.900 4.340 0.000 0.000 0.284 23 R C 0.373 176.713 176.300 0.066 0.000 1.070 23 R CA -0.564 55.565 56.100 0.047 0.000 1.047 23 R CB 0.373 30.699 30.300 0.044 0.000 1.016 23 R HN 0.299 nan 8.270 nan 0.000 0.477 24 R N 1.102 121.640 120.500 0.064 0.000 2.459 24 R HA 0.226 4.566 4.340 0.000 0.000 0.281 24 R C -0.578 175.786 176.300 0.107 0.000 1.050 24 R CA -0.097 56.053 56.100 0.083 0.000 1.055 24 R CB 1.672 32.004 30.300 0.053 0.000 1.045 24 R HN 0.512 nan 8.270 nan 0.000 0.495 25 S N -0.559 115.240 115.700 0.165 0.000 2.579 25 S HA 0.196 4.666 4.470 0.000 0.000 0.272 25 S C 0.058 174.829 174.600 0.286 0.000 1.141 25 S CA -0.691 57.632 58.200 0.205 0.000 0.843 25 S CB 1.636 64.966 63.200 0.217 0.000 1.122 25 S HN 0.615 nan 8.310 nan 0.000 0.468 26 S N 1.261 117.122 115.700 0.269 0.000 2.557 26 S HA 0.423 4.893 4.470 0.000 0.000 0.223 26 S C -0.164 174.739 174.600 0.506 0.000 0.969 26 S CA -0.262 58.101 58.200 0.272 0.000 0.927 26 S CB -0.031 63.262 63.200 0.155 0.000 0.806 26 S HN 0.483 nan 8.310 nan 0.000 0.489 27 V N 1.916 122.147 119.914 0.527 0.000 2.656 27 V HA 0.582 4.702 4.120 0.000 0.000 0.307 27 V C -1.481 174.678 176.094 0.108 0.000 1.051 27 V CA -0.877 61.661 62.300 0.396 0.000 0.893 27 V CB 1.676 33.629 31.823 0.217 0.000 0.999 27 V HN 0.464 nan 8.190 nan 0.000 0.426 28 Y N 5.049 125.185 120.300 -0.273 0.000 2.406 28 Y HA 0.755 5.305 4.550 -0.000 0.000 0.340 28 Y C -1.083 174.644 175.900 -0.289 0.000 0.975 28 Y CA -1.277 56.483 58.100 -0.567 0.000 1.056 28 Y CB 1.839 39.559 38.460 -1.234 0.000 1.210 28 Y HN 0.611 nan 8.280 nan 0.000 0.448 29 I N 6.503 126.481 120.570 -0.987 0.000 2.330 29 I HA 0.356 4.526 4.170 0.000 0.000 0.289 29 I C -0.843 174.758 176.117 -0.861 0.000 1.001 29 I CA 0.037 60.916 61.300 -0.702 0.000 1.193 29 I CB 0.462 38.188 38.000 -0.457 0.000 1.345 29 I HN 0.760 nan 8.210 nan 0.000 0.461 33 R N 1.362 121.926 120.500 0.107 0.000 2.193 33 R HA 0.028 4.368 4.340 0.000 0.000 0.229 33 R C 1.747 178.118 176.300 0.118 0.000 1.110 33 R CA 1.065 57.218 56.100 0.090 0.000 0.988 33 R CB -0.175 30.167 30.300 0.070 0.000 0.871 33 R HN 0.183 nan 8.270 nan 0.000 0.458 34 L N 0.395 121.732 121.223 0.190 0.000 2.217 34 L HA -0.114 4.226 4.340 0.000 0.000 0.211 34 L C 2.067 179.095 176.870 0.264 0.000 1.107 34 L CA 0.841 55.833 54.840 0.253 0.000 0.783 34 L CB -0.352 41.950 42.059 0.405 0.000 0.919 34 L HN 0.215 nan 8.230 nan 0.000 0.442 35 L N -0.169 121.141 121.223 0.146 0.000 2.265 35 L HA -0.093 4.247 4.340 0.000 0.000 0.215 35 L C 2.227 179.172 176.870 0.126 0.000 1.117 35 L CA 0.968 55.807 54.840 -0.001 0.000 0.782 35 L CB -0.765 41.140 42.059 -0.257 0.000 0.914 35 L HN 0.286 nan 8.230 nan 0.000 0.441 36 G N -1.022 107.838 108.800 0.100 0.000 3.124 36 G HA2 -0.052 3.908 3.960 0.000 0.000 0.212 36 G HA3 -0.052 3.908 3.960 0.000 0.000 0.212 36 G C -0.448 174.501 174.900 0.083 0.000 1.181 36 G CA 0.015 45.163 45.100 0.080 0.000 0.803 36 G HN 0.297 nan 8.290 nan 0.000 0.529 37 D N -1.146 119.317 120.400 0.105 0.000 2.616 37 D HA 0.153 4.793 4.640 0.000 0.000 0.238 37 D C 1.076 177.258 176.300 -0.196 0.000 1.354 37 D CA -0.605 53.392 54.000 -0.006 0.000 0.970 37 D CB 1.155 41.954 40.800 -0.001 0.000 1.369 37 D HN -0.139 nan 8.370 nan 0.000 0.585 38 E N 2.103 122.082 120.200 -0.368 0.000 2.085 38 E HA -0.199 4.151 4.350 0.000 0.000 0.194 38 E C 1.411 177.595 176.600 -0.694 0.000 0.994 38 E CA 1.678 57.526 56.400 -0.919 0.000 0.801 38 E CB 0.046 29.471 29.700 -0.459 0.000 0.743 38 E HN 0.535 nan 8.360 nan 0.000 0.453 39 S N -0.437 115.071 115.700 -0.319 0.000 2.399 39 S HA -0.064 4.406 4.470 0.000 0.000 0.231 39 S C 2.258 176.774 174.600 -0.140 0.000 1.022 39 S CA 1.350 59.436 58.200 -0.190 0.000 0.983 39 S CB -0.160 62.977 63.200 -0.105 0.000 0.803 39 S HN 0.101 nan 8.310 nan 0.000 0.480 40 S N 1.627 117.258 115.700 -0.116 0.000 2.362 40 S HA 0.035 4.505 4.470 0.000 0.000 0.221 40 S C 1.763 176.434 174.600 0.118 0.000 1.032 40 S CA 1.081 59.285 58.200 0.007 0.000 0.973 40 S CB -0.585 62.647 63.200 0.054 0.000 0.849 40 S HN 0.889 nan 8.310 nan 0.000 0.465 41 Y N 2.641 123.022 120.300 0.136 0.000 2.439 41 Y HA 0.093 4.643 4.550 -0.000 0.000 0.292 41 Y C 2.251 178.272 175.900 0.201 0.000 1.130 41 Y CA 0.541 58.789 58.100 0.247 0.000 1.254 41 Y CB -1.331 37.181 38.460 0.087 0.000 1.000 41 Y HN 0.288 nan 8.280 nan 0.000 0.554 42 S N -0.012 115.751 115.700 0.104 0.000 2.368 42 S HA -0.145 4.325 4.470 0.000 0.000 0.224 42 S C 1.909 176.580 174.600 0.117 0.000 1.029 42 S CA 1.141 59.418 58.200 0.130 0.000 0.988 42 S CB -1.164 62.006 63.200 -0.051 0.000 0.838 42 S HN 0.282 nan 8.310 nan 0.000 0.462 43 V N 2.653 122.608 119.914 0.069 0.000 2.343 43 V HA -0.098 4.022 4.120 0.000 0.000 0.247 43 V C 3.173 179.302 176.094 0.059 0.000 1.051 43 V CA 1.682 64.010 62.300 0.045 0.000 1.036 43 V CB -1.490 30.344 31.823 0.017 0.000 0.654 43 V HN 0.671 nan 8.190 nan 0.000 0.451 44 A N -0.358 122.524 122.820 0.103 0.000 1.902 44 A HA -0.156 4.164 4.320 0.000 0.000 0.217 44 A C 2.213 179.828 177.584 0.052 0.000 1.181 44 A CA 1.760 53.812 52.037 0.025 0.000 0.623 44 A CB -0.519 18.475 19.000 -0.009 0.000 0.818 44 A HN 0.504 nan 8.150 nan 0.000 0.443 45 L N -0.569 120.783 121.223 0.214 0.000 2.056 45 L HA -0.175 4.165 4.340 0.000 0.000 0.207 45 L C 2.066 178.993 176.870 0.094 0.000 1.078 45 L CA 1.329 56.285 54.840 0.194 0.000 0.749 45 L CB -0.643 41.569 42.059 0.254 0.000 0.901 45 L HN 0.312 nan 8.230 nan 0.000 0.433 46 D N 0.214 120.661 120.400 0.078 0.000 2.117 46 D HA -0.161 4.479 4.640 0.000 0.000 0.197 46 D C 2.372 178.681 176.300 0.015 0.000 0.987 46 D CA 1.240 55.265 54.000 0.042 0.000 0.829 46 D CB -0.131 40.688 40.800 0.032 0.000 0.961 46 D HN 0.279 nan 8.370 nan 0.000 0.460 47 L N 0.154 121.376 121.223 -0.002 0.000 2.093 47 L HA -0.094 4.246 4.340 0.000 0.000 0.208 47 L C 2.559 179.405 176.870 -0.040 0.000 1.085 47 L CA 0.442 55.264 54.840 -0.030 0.000 0.755 47 L CB -0.256 41.772 42.059 -0.053 0.000 0.904 47 L HN 0.017 nan 8.230 nan 0.000 0.435 48 L N -0.580 120.617 121.223 -0.043 0.000 2.046 48 L HA -0.233 4.107 4.340 0.000 0.000 0.208 48 L C 2.468 179.327 176.870 -0.018 0.000 1.077 48 L CA 1.224 56.035 54.840 -0.049 0.000 0.747 48 L CB -0.338 41.694 42.059 -0.045 0.000 0.896 48 L HN 0.250 nan 8.230 nan 0.000 0.432 49 L N -0.737 120.488 121.223 0.004 0.000 2.093 49 L HA -0.205 4.135 4.340 0.000 0.000 0.208 49 L C 2.567 179.437 176.870 -0.000 0.000 1.085 49 L CA 0.832 55.678 54.840 0.009 0.000 0.755 49 L CB -0.323 41.749 42.059 0.022 0.000 0.904 49 L HN 0.230 nan 8.230 nan 0.000 0.435 50 E N 0.081 120.277 120.200 -0.006 0.000 2.047 50 E HA -0.152 4.198 4.350 0.000 0.000 0.191 50 E C 2.101 178.691 176.600 -0.016 0.000 0.987 50 E CA 1.286 57.680 56.400 -0.010 0.000 0.799 50 E CB -0.113 29.579 29.700 -0.013 0.000 0.752 50 E HN 0.177 nan 8.360 nan 0.000 0.449 51 V N 0.083 119.982 119.914 -0.025 0.000 2.548 51 V HA -0.092 4.028 4.120 0.000 0.000 0.249 51 V C 2.249 178.329 176.094 -0.024 0.000 1.055 51 V CA 1.643 63.925 62.300 -0.029 0.000 1.065 51 V CB -0.882 30.915 31.823 -0.044 0.000 0.681 51 V HN 0.445 nan 8.190 nan 0.000 0.462 52 G N -0.484 108.304 108.800 -0.020 0.000 2.432 52 G HA2 0.167 4.127 3.960 0.000 0.000 0.219 52 G HA3 0.167 4.127 3.960 0.000 0.000 0.219 52 G C 1.140 176.035 174.900 -0.008 0.000 1.135 52 G CA 1.064 46.156 45.100 -0.014 0.000 0.767 52 G HN 0.889 nan 8.290 nan 0.000 0.550 53 G N 0.582 109.379 108.800 -0.006 0.000 2.581 53 G HA2 -0.367 3.593 3.960 0.000 0.000 0.291 53 G HA3 -0.367 3.593 3.960 0.000 0.000 0.291 53 G C 1.281 176.181 174.900 0.000 0.000 1.277 53 G CA 1.008 46.106 45.100 -0.004 0.000 0.959 53 G HN 0.823 nan 8.290 nan 0.000 0.554 54 Q N 0.217 120.017 119.800 0.001 0.000 2.297 54 Q HA -0.035 4.305 4.340 0.000 0.000 0.204 54 Q C 1.820 177.823 176.000 0.004 0.000 0.962 54 Q CA 2.370 58.175 55.803 0.003 0.000 0.879 54 Q CB -0.343 28.396 28.738 0.003 0.000 0.947 54 Q HN 0.704 nan 8.270 nan 0.000 0.462 55 D N 1.416 121.818 120.400 0.003 0.000 2.117 55 D HA -0.128 4.513 4.640 0.000 0.000 0.197 55 D C 1.863 178.167 176.300 0.006 0.000 0.987 55 D CA 1.065 55.067 54.000 0.004 0.000 0.829 55 D CB -0.122 40.679 40.800 0.001 0.000 0.961 55 D HN 0.199 nan 8.370 nan 0.000 0.460 56 L N 0.487 121.713 121.223 0.005 0.000 2.072 56 L HA 0.111 4.452 4.340 0.000 0.000 0.205 56 L C 1.989 178.865 176.870 0.011 0.000 1.079 56 L CA 1.432 56.276 54.840 0.008 0.000 0.752 56 L CB -0.768 41.295 42.059 0.006 0.000 0.906 56 L HN 0.008 nan 8.230 nan 0.000 0.436 57 A N 0.413 123.239 122.820 0.010 0.000 2.019 57 A HA -0.191 4.129 4.320 0.000 0.000 0.219 57 A C 2.274 179.866 177.584 0.013 0.000 1.164 57 A CA 1.579 53.623 52.037 0.012 0.000 0.644 57 A CB -0.643 18.363 19.000 0.010 0.000 0.805 57 A HN 0.662 nan 8.150 nan 0.000 0.449 58 R N 0.478 120.986 120.500 0.013 0.000 2.317 58 R HA 0.111 4.451 4.340 0.000 0.000 0.208 58 R C 0.581 176.893 176.300 0.019 0.000 0.914 58 R CA 0.619 56.727 56.100 0.014 0.000 1.060 58 R CB -0.492 29.815 30.300 0.012 0.000 1.015 58 R HN 0.422 nan 8.270 nan 0.000 0.498 59 S N 0.789 116.501 115.700 0.020 0.000 2.579 59 S HA -0.002 4.468 4.470 0.000 0.000 0.275 59 S C 1.140 175.760 174.600 0.032 0.000 1.345 59 S CA -0.176 58.039 58.200 0.026 0.000 1.031 59 S CB 1.698 64.911 63.200 0.022 0.000 0.892 59 S HN 0.374 nan 8.310 nan 0.000 0.529 60 S N 1.345 117.073 115.700 0.046 0.000 2.496 60 S HA 0.448 4.918 4.470 0.000 0.000 0.224 60 S C 0.562 175.196 174.600 0.056 0.000 0.996 60 S CA 0.072 58.305 58.200 0.056 0.000 0.927 60 S CB -0.597 62.650 63.200 0.080 0.000 0.774 60 S HN 1.618 nan 8.310 nan 0.000 0.524 61 A N 0.001 122.848 122.820 0.044 0.000 2.597 61 A HA 0.619 4.939 4.320 0.000 0.000 0.292 61 A C -1.315 176.271 177.584 0.004 0.000 1.057 61 A CA -0.689 51.362 52.037 0.024 0.000 0.674 61 A CB 1.028 20.040 19.000 0.020 0.000 1.278 61 A HN 0.350 nan 8.150 nan 0.000 0.416 62 V N 2.513 122.430 119.914 0.004 0.000 2.394 62 V HA 0.475 4.595 4.120 0.000 0.000 0.282 62 V C -0.514 175.577 176.094 -0.005 0.000 1.031 62 V CA -0.466 61.837 62.300 0.005 0.000 0.881 62 V CB 1.259 33.093 31.823 0.020 0.000 0.982 62 V HN 0.617 nan 8.190 nan 0.000 0.451 63 I N 4.253 124.813 120.570 -0.016 0.000 2.362 63 I HA 0.537 4.707 4.170 0.000 0.000 0.289 63 I C 0.713 176.844 176.117 0.024 0.000 0.994 63 I CA -0.032 61.258 61.300 -0.017 0.000 1.158 63 I CB 1.336 39.287 38.000 -0.082 0.000 1.315 63 I HN 0.692 nan 8.210 nan 0.000 0.451 64 G N 5.097 113.938 108.800 0.069 0.000 2.437 64 G HA2 0.516 4.476 3.960 0.000 0.000 0.319 64 G HA3 0.516 4.476 3.960 0.000 0.000 0.319 64 G C -0.666 174.281 174.900 0.077 0.000 1.158 64 G CA -0.374 44.763 45.100 0.062 0.000 0.899 64 G HN 0.315 nan 8.290 nan 0.000 0.502 65 V N 1.871 121.814 119.914 0.049 0.000 2.304 65 V HA 0.430 4.550 4.120 0.000 0.000 0.262 65 V C 1.001 177.112 176.094 0.028 0.000 1.061 65 V CA -0.765 61.564 62.300 0.049 0.000 0.872 65 V CB 0.351 32.194 31.823 0.033 0.000 1.077 65 V HN 0.999 nan 8.190 nan 0.000 0.480 66 A N 4.156 126.997 122.820 0.034 0.000 2.563 66 A HA 0.281 4.601 4.320 0.000 0.000 0.256 66 A C 1.337 178.918 177.584 -0.006 0.000 1.056 66 A CA 0.976 52.995 52.037 -0.031 0.000 0.775 66 A CB -0.088 18.925 19.000 0.022 0.000 0.973 66 A HN 1.083 nan 8.150 nan 0.000 0.516 67 T N -0.597 113.945 114.554 -0.021 0.000 2.966 67 T HA 0.216 4.566 4.350 0.000 0.000 0.254 67 T C 1.741 176.410 174.700 -0.051 0.000 0.961 67 T CA 1.109 63.167 62.100 -0.069 0.000 0.915 67 T CB -0.335 68.495 68.868 -0.064 0.000 1.186 67 T HN 0.853 nan 8.240 nan 0.000 0.505 68 G N 1.792 110.594 108.800 0.004 0.000 2.491 68 G HA2 0.037 3.997 3.960 0.000 0.000 0.218 68 G HA3 0.037 3.997 3.960 0.000 0.000 0.218 68 G C 1.501 176.476 174.900 0.125 0.000 1.180 68 G CA 0.798 45.932 45.100 0.056 0.000 0.774 68 G HN 0.704 nan 8.290 nan 0.000 0.562 69 G N -0.367 108.495 108.800 0.103 0.000 2.985 69 G HA2 0.222 4.182 3.960 0.000 0.000 0.209 69 G HA3 0.222 4.182 3.960 0.000 0.000 0.209 69 G C 1.443 176.402 174.900 0.099 0.000 1.165 69 G CA 0.289 45.494 45.100 0.175 0.000 0.776 69 G HN 0.328 nan 8.290 nan 0.000 0.541 70 L N 1.370 122.576 121.223 -0.028 0.000 2.027 70 L HA 0.158 4.498 4.340 0.000 0.000 0.206 70 L C -0.066 176.704 176.870 -0.166 0.000 1.074 70 L CA 1.637 56.394 54.840 -0.139 0.000 0.745 70 L CB -0.801 41.086 42.059 -0.287 0.000 0.898 70 L HN 0.005 nan 8.230 nan 0.000 0.433 71 P HA -0.155 nan 4.420 nan 0.000 0.216 71 P C 1.109 178.174 177.300 -0.391 0.000 1.153 71 P CA 1.671 64.529 63.100 -0.404 0.000 0.848 71 P CB -0.214 31.124 31.700 -0.603 0.000 0.787 72 W N 0.121 121.354 121.300 -0.111 0.000 2.355 72 W HA -0.074 4.586 4.660 0.000 0.000 0.309 72 W C 2.645 179.121 176.519 -0.072 0.000 1.206 72 W CA 0.957 58.248 57.345 -0.090 0.000 1.284 72 W CB -1.278 28.141 29.460 -0.068 0.000 1.145 72 W HN -0.129 nan 8.180 nan 0.000 0.502 73 A N 0.736 123.640 122.820 0.141 0.000 1.902 73 A HA 0.125 4.445 4.320 0.000 0.000 0.217 73 A C 1.651 179.248 177.584 0.022 0.000 1.181 73 A CA 1.359 53.439 52.037 0.072 0.000 0.623 73 A CB -1.320 17.710 19.000 0.051 0.000 0.818 73 A HN 0.132 nan 8.150 nan 0.000 0.443 77 A N 0.515 123.349 122.820 0.024 0.000 1.908 77 A HA -0.207 4.113 4.320 0.000 0.000 0.218 77 A C 1.965 179.557 177.584 0.014 0.000 1.181 77 A CA 2.241 54.290 52.037 0.019 0.000 0.627 77 A CB -0.461 18.549 19.000 0.017 0.000 0.818 77 A HN 0.309 nan 8.150 nan 0.000 0.445 78 L N -0.249 120.978 121.223 0.007 0.000 2.017 78 L HA -0.112 4.228 4.340 0.000 0.000 0.208 78 L C 2.469 179.347 176.870 0.013 0.000 1.073 78 L CA 1.925 56.768 54.840 0.005 0.000 0.745 78 L CB -0.515 41.539 42.059 -0.007 0.000 0.894 78 L HN 0.334 nan 8.230 nan 0.000 0.432 79 R N -0.876 119.636 120.500 0.020 0.000 2.120 79 R HA -0.048 4.292 4.340 0.000 0.000 0.234 79 R C 1.883 178.198 176.300 0.025 0.000 1.123 79 R CA 1.283 57.399 56.100 0.028 0.000 0.975 79 R CB -0.322 30.002 30.300 0.041 0.000 0.866 79 R HN 0.380 nan 8.270 nan 0.000 0.446 80 L N 0.378 121.616 121.223 0.023 0.000 2.611 80 L HA 0.123 4.463 4.340 0.000 0.000 0.229 80 L C 0.207 177.087 176.870 0.018 0.000 1.137 80 L CA -0.095 54.758 54.840 0.021 0.000 0.901 80 L CB 0.282 42.354 42.059 0.022 0.000 1.098 80 L HN 0.035 nan 8.230 nan 0.000 0.456 81 S N 0.224 115.934 115.700 0.017 0.000 3.581 81 S HA -0.192 4.278 4.470 0.000 0.000 0.354 81 S C 0.203 174.813 174.600 0.016 0.000 1.059 81 S CA 1.042 59.251 58.200 0.015 0.000 1.060 81 S CB -1.277 61.932 63.200 0.014 0.000 0.908 81 S HN 0.493 nan 8.310 nan 0.000 0.475 82 K N 0.416 120.827 120.400 0.018 0.000 2.281 82 K HA 0.578 4.898 4.320 0.000 0.000 0.242 82 K C -2.749 173.864 176.600 0.022 0.000 0.971 82 K CA -2.458 53.841 56.287 0.021 0.000 0.834 82 K CB 0.877 33.390 32.500 0.022 0.000 1.181 82 K HN -0.075 nan 8.250 nan 0.000 0.435 83 P HA 0.081 nan 4.420 nan 0.000 0.272 83 P C -1.259 176.056 177.300 0.025 0.000 1.223 83 P CA -0.441 62.676 63.100 0.028 0.000 0.784 83 P CB 0.469 32.191 31.700 0.037 0.000 0.923 84 L N 1.399 122.639 121.223 0.028 0.000 2.342 84 L HA 0.883 5.223 4.340 0.000 0.000 0.271 84 L C -0.151 176.741 176.870 0.036 0.000 1.008 84 L CA -0.143 54.719 54.840 0.037 0.000 0.818 84 L CB 1.754 43.845 42.059 0.053 0.000 1.296 84 L HN 0.558 nan 8.230 nan 0.000 0.427 85 G N 2.047 110.868 108.800 0.035 0.000 2.695 85 G HA2 0.642 4.602 3.960 0.000 0.000 0.290 85 G HA3 0.642 4.602 3.960 0.000 0.000 0.290 85 G C -2.212 172.743 174.900 0.091 0.000 1.410 85 G CA -0.230 44.860 45.100 -0.018 0.000 0.844 85 G HN 0.961 nan 8.290 nan 0.000 0.478 86 Y N -2.186 118.070 120.300 -0.074 0.000 2.604 86 Y HA 0.729 5.279 4.550 -0.000 0.000 0.331 86 Y C -1.521 174.347 175.900 -0.052 0.000 1.158 86 Y CA -1.508 56.557 58.100 -0.059 0.000 1.056 86 Y CB 1.131 39.569 38.460 -0.038 0.000 1.330 86 Y HN 0.545 nan 8.280 nan 0.000 0.457 87 V N 2.881 122.888 119.914 0.154 0.000 2.680 87 V HA 0.580 4.700 4.120 0.000 0.000 0.309 87 V C -0.494 175.691 176.094 0.151 0.000 1.052 87 V CA -1.162 61.180 62.300 0.069 0.000 0.908 87 V CB 1.960 33.793 31.823 0.017 0.000 1.001 87 V HN 0.797 nan 8.190 nan 0.000 0.431 88 R N 4.450 125.016 120.500 0.110 0.000 2.369 88 R HA 0.385 4.725 4.340 0.000 0.000 0.310 88 R C -2.169 174.166 176.300 0.057 0.000 1.141 88 R CA -1.275 54.889 56.100 0.106 0.000 1.116 88 R CB 0.740 31.104 30.300 0.108 0.000 1.135 88 R HN 0.586 nan 8.270 nan 0.000 0.529 99 Q N -0.245 119.547 119.800 -0.014 0.000 2.496 99 Q HA 0.836 5.176 4.340 0.000 0.000 0.286 99 Q C -1.475 174.494 176.000 -0.050 0.000 1.103 99 Q CA -1.107 54.687 55.803 -0.015 0.000 0.813 99 Q CB 1.447 30.170 28.738 -0.025 0.000 1.444 99 Q HN 0.394 nan 8.270 nan 0.000 0.443 100 V N 2.649 122.538 119.914 -0.041 0.000 2.334 100 V HA 0.144 4.264 4.120 0.000 0.000 0.267 100 V C -0.192 175.787 176.094 -0.191 0.000 1.040 100 V CA -0.624 61.602 62.300 -0.124 0.000 0.866 100 V CB 0.600 32.338 31.823 -0.143 0.000 1.019 100 V HN 0.647 nan 8.190 nan 0.000 0.468 101 E N 3.384 123.361 120.200 -0.372 0.000 2.414 101 E HA 0.298 4.648 4.350 0.000 0.000 0.263 101 E C 1.302 177.667 176.600 -0.391 0.000 1.000 101 E CA 0.971 57.061 56.400 -0.517 0.000 0.914 101 E CB 0.750 29.756 29.700 -1.156 0.000 0.948 101 E HN 0.957 nan 8.360 nan 0.000 0.444 102 G N 2.987 111.661 108.800 -0.210 0.000 2.279 102 G HA2 -0.332 3.628 3.960 0.000 0.000 0.223 102 G HA3 -0.332 3.628 3.960 0.000 0.000 0.223 102 G C 0.352 175.233 174.900 -0.032 0.000 1.015 102 G CA 0.192 45.239 45.100 -0.089 0.000 0.621 102 G HN 0.702 nan 8.290 nan 0.000 0.506 103 D N 1.051 121.438 120.400 -0.022 0.000 2.697 103 D HA -0.116 4.524 4.640 0.000 0.000 0.235 103 D C -0.766 175.590 176.300 0.094 0.000 1.167 103 D CA 1.188 55.220 54.000 0.054 0.000 0.656 103 D CB -0.490 40.327 40.800 0.028 0.000 1.025 103 D HN 0.677 nan 8.370 nan 0.000 0.419 104 P HA 0.251 nan 4.420 nan 0.000 0.272 104 P C -2.484 174.953 177.300 0.229 0.000 1.240 104 P CA -1.008 62.170 63.100 0.130 0.000 0.791 104 P CB 0.047 31.789 31.700 0.070 0.000 0.978 105 P HA 0.031 nan 4.420 nan 0.000 0.266 105 P C -0.119 177.262 177.300 0.136 0.000 1.195 105 P CA 0.191 63.352 63.100 0.102 0.000 0.768 105 P CB 0.354 32.091 31.700 0.061 0.000 0.838 106 K N 1.662 122.025 120.400 -0.061 0.000 2.436 106 K HA 0.480 4.800 4.320 0.000 0.000 0.275 106 K C 1.044 177.623 176.600 -0.035 0.000 0.999 106 K CA 0.474 56.617 56.287 -0.239 0.000 0.980 106 K CB 0.043 32.348 32.500 -0.324 0.000 0.919 106 K HN 0.914 nan 8.250 nan 0.000 0.484 107 G N 1.146 109.968 108.800 0.037 0.000 2.351 107 G HA2 0.040 4.000 3.960 0.000 0.000 0.279 107 G HA3 0.040 4.000 3.960 0.000 0.000 0.279 107 G C -1.502 173.475 174.900 0.128 0.000 1.297 107 G CA -0.987 44.154 45.100 0.069 0.000 0.886 107 G HN 0.467 nan 8.290 nan 0.000 0.493 108 R N 0.094 120.645 120.500 0.086 0.000 2.234 108 R HA 0.567 4.907 4.340 0.000 0.000 0.324 108 R C 0.315 176.660 176.300 0.075 0.000 1.054 108 R CA -0.153 55.993 56.100 0.077 0.000 0.912 108 R CB 0.688 31.015 30.300 0.045 0.000 1.030 108 R HN 0.966 nan 8.270 nan 0.000 0.455 109 V N 1.476 121.432 119.914 0.070 0.000 3.103 109 V HA 0.701 4.821 4.120 0.000 0.000 0.318 109 V C -0.702 175.398 176.094 0.009 0.000 1.114 109 V CA -0.829 61.488 62.300 0.029 0.000 1.020 109 V CB 2.158 33.969 31.823 -0.019 0.000 1.085 109 V HN 0.388 nan 8.190 nan 0.000 0.446 110 V N 1.861 121.774 119.914 -0.002 0.000 2.495 110 V HA 0.521 4.641 4.120 0.000 0.000 0.298 110 V C -0.152 175.935 176.094 -0.011 0.000 1.031 110 V CA -0.525 61.773 62.300 -0.004 0.000 0.871 110 V CB 1.817 33.641 31.823 0.001 0.000 0.988 110 V HN 0.812 nan 8.190 nan 0.000 0.432 111 V N 5.540 125.447 119.914 -0.012 0.000 2.509 111 V HA 0.501 4.621 4.120 0.000 0.000 0.284 111 V C -0.136 175.956 176.094 -0.004 0.000 1.047 111 V CA -0.336 61.958 62.300 -0.010 0.000 0.952 111 V CB 1.761 33.577 31.823 -0.012 0.000 0.988 111 V HN 0.605 nan 8.190 nan 0.000 0.469 112 V N 3.874 123.792 119.914 0.008 0.000 2.604 112 V HA 0.637 4.757 4.120 0.000 0.000 0.305 112 V C -0.698 175.409 176.094 0.021 0.000 1.043 112 V CA -0.437 61.870 62.300 0.011 0.000 0.888 112 V CB 2.058 33.902 31.823 0.035 0.000 0.995 112 V HN 0.958 nan 8.190 nan 0.000 0.429 113 D N 1.009 121.405 120.400 -0.006 0.000 2.570 113 D HA 0.353 4.993 4.640 0.000 0.000 0.244 113 D C 0.142 176.405 176.300 -0.063 0.000 1.178 113 D CA -0.339 53.663 54.000 0.003 0.000 0.881 113 D CB 2.443 43.239 40.800 -0.007 0.000 1.453 113 D HN 0.579 nan 8.370 nan 0.000 0.447 114 D N -0.179 120.194 120.400 -0.045 0.000 2.110 114 D HA -0.003 4.637 4.640 0.000 0.000 0.202 114 D C 0.358 176.547 176.300 -0.185 0.000 0.975 114 D CA 0.901 54.792 54.000 -0.182 0.000 0.839 114 D CB -0.050 40.731 40.800 -0.032 0.000 0.996 114 D HN 0.105 nan 8.370 nan 0.000 0.464 115 V N 0.301 120.145 119.914 -0.116 0.000 2.638 115 V HA 0.680 4.800 4.120 0.000 0.000 0.306 115 V C -0.541 175.502 176.094 -0.085 0.000 1.052 115 V CA -1.174 61.050 62.300 -0.128 0.000 0.885 115 V CB 1.646 33.374 31.823 -0.158 0.000 0.999 115 V HN 0.457 nan 8.190 nan 0.000 0.424 116 A N 3.165 125.935 122.820 -0.083 0.000 2.260 116 A HA 0.750 5.070 4.320 0.000 0.000 0.314 116 A C 0.480 178.035 177.584 -0.048 0.000 1.257 116 A CA -0.178 51.826 52.037 -0.055 0.000 0.871 116 A CB 1.056 20.024 19.000 -0.052 0.000 1.166 116 A HN 0.834 nan 8.150 nan 0.000 0.522 117 T N 0.777 115.314 114.554 -0.029 0.000 3.556 117 T HA 0.055 4.405 4.350 0.000 0.000 0.204 117 T C 2.129 176.824 174.700 -0.008 0.000 0.896 117 T CA 1.243 63.333 62.100 -0.017 0.000 1.380 117 T CB -0.545 68.323 68.868 -0.001 0.000 1.584 117 T HN 0.808 nan 8.240 nan 0.000 0.411 118 T N -0.745 113.810 114.554 0.002 0.000 3.043 118 T HA 0.332 4.682 4.350 0.000 0.000 0.263 118 T C 1.820 176.520 174.700 -0.000 0.000 1.094 118 T CA 1.212 63.314 62.100 0.004 0.000 1.127 118 T CB -0.318 68.555 68.868 0.010 0.000 0.905 118 T HN 0.830 nan 8.240 nan 0.000 0.490 119 G N 0.312 109.110 108.800 -0.003 0.000 2.176 119 G HA2 -0.314 3.646 3.960 0.000 0.000 0.253 119 G HA3 -0.314 3.646 3.960 0.000 0.000 0.253 119 G C 0.951 175.851 174.900 0.001 0.000 0.979 119 G CA 0.644 45.741 45.100 -0.005 0.000 0.641 119 G HN 0.523 nan 8.290 nan 0.000 0.530 120 T N 1.097 115.655 114.554 0.005 0.000 2.720 120 T HA -0.103 4.247 4.350 0.000 0.000 0.268 120 T C 2.616 177.322 174.700 0.010 0.000 1.037 120 T CA 2.127 64.232 62.100 0.009 0.000 1.144 120 T CB -0.298 68.577 68.868 0.012 0.000 0.864 120 T HN 0.455 nan 8.240 nan 0.000 0.444 121 S N 1.056 116.763 115.700 0.011 0.000 2.368 121 S HA 0.005 4.475 4.470 0.000 0.000 0.225 121 S C 2.044 176.651 174.600 0.012 0.000 1.030 121 S CA 0.910 59.119 58.200 0.014 0.000 0.999 121 S CB -0.392 62.818 63.200 0.017 0.000 0.844 121 S HN 0.429 nan 8.310 nan 0.000 0.459 122 I N 1.586 122.160 120.570 0.006 0.000 2.286 122 I HA -0.150 4.020 4.170 0.000 0.000 0.245 122 I C 2.693 178.813 176.117 0.004 0.000 1.104 122 I CA 0.933 62.235 61.300 0.003 0.000 1.397 122 I CB -0.492 37.506 38.000 -0.004 0.000 1.072 122 I HN 0.253 nan 8.210 nan 0.000 0.417 123 A N 1.096 123.919 122.820 0.005 0.000 1.908 123 A HA -0.243 4.077 4.320 0.000 0.000 0.218 123 A C 2.310 179.899 177.584 0.009 0.000 1.181 123 A CA 1.759 53.800 52.037 0.006 0.000 0.627 123 A CB -0.475 18.529 19.000 0.006 0.000 0.818 123 A HN 0.329 nan 8.150 nan 0.000 0.445 124 K N -0.093 120.314 120.400 0.010 0.000 2.057 124 K HA -0.087 4.233 4.320 0.000 0.000 0.207 124 K C 2.345 178.952 176.600 0.012 0.000 1.049 124 K CA 1.551 57.846 56.287 0.013 0.000 0.931 124 K CB -0.230 32.279 32.500 0.015 0.000 0.714 124 K HN 0.438 nan 8.250 nan 0.000 0.440 125 S N 1.344 117.050 115.700 0.010 0.000 2.368 125 S HA -0.080 4.390 4.470 0.000 0.000 0.225 125 S C 1.973 176.572 174.600 -0.003 0.000 1.030 125 S CA 0.993 59.196 58.200 0.004 0.000 0.999 125 S CB -0.219 62.984 63.200 0.006 0.000 0.844 125 S HN 0.210 nan 8.310 nan 0.000 0.459 126 I N 1.514 122.086 120.570 0.002 0.000 2.286 126 I HA -0.194 3.976 4.170 0.000 0.000 0.248 126 I C 2.475 178.602 176.117 0.018 0.000 1.115 126 I CA 1.244 62.548 61.300 0.007 0.000 1.392 126 I CB -0.453 37.552 38.000 0.008 0.000 1.065 126 I HN 0.356 nan 8.210 nan 0.000 0.418 127 E N 0.398 120.608 120.200 0.017 0.000 2.051 127 E HA -0.186 4.164 4.350 0.000 0.000 0.192 127 E C 2.308 178.925 176.600 0.028 0.000 0.991 127 E CA 1.355 57.768 56.400 0.021 0.000 0.799 127 E CB -0.053 29.657 29.700 0.017 0.000 0.748 127 E HN 0.270 nan 8.360 nan 0.000 0.449 128 V N 1.286 121.214 119.914 0.023 0.000 2.427 128 V HA -0.234 3.886 4.120 0.000 0.000 0.248 128 V C 2.266 178.393 176.094 0.054 0.000 1.051 128 V CA 1.337 63.654 62.300 0.028 0.000 1.048 128 V CB -0.382 31.448 31.823 0.011 0.000 0.666 128 V HN 0.249 nan 8.190 nan 0.000 0.456 129 L N -0.560 120.687 121.223 0.040 0.000 2.017 129 L HA -0.188 4.152 4.340 0.000 0.000 0.208 129 L C 2.780 179.770 176.870 0.199 0.000 1.073 129 L CA 1.785 56.678 54.840 0.088 0.000 0.745 129 L CB -0.528 41.524 42.059 -0.011 0.000 0.894 129 L HN 0.212 nan 8.230 nan 0.000 0.432 130 R N -0.898 119.669 120.500 0.111 0.000 2.115 130 R HA -0.083 4.257 4.340 0.000 0.000 0.230 130 R C 2.417 178.759 176.300 0.070 0.000 1.111 130 R CA 1.302 57.456 56.100 0.090 0.000 0.976 130 R CB -0.274 30.058 30.300 0.054 0.000 0.870 130 R HN 0.227 nan 8.270 nan 0.000 0.445 131 S N 0.836 116.575 115.700 0.063 0.000 2.419 131 S HA -0.024 4.446 4.470 0.000 0.000 0.233 131 S C 1.128 175.755 174.600 0.046 0.000 1.016 131 S CA 0.843 59.070 58.200 0.044 0.000 0.974 131 S CB -0.065 63.156 63.200 0.036 0.000 0.786 131 S HN 0.347 nan 8.310 nan 0.000 0.492 132 N N 0.232 118.988 118.700 0.093 0.000 2.276 132 N HA 0.168 4.908 4.740 0.000 0.000 0.212 132 N C 1.053 176.532 175.510 -0.051 0.000 1.127 132 N CA 0.640 53.736 53.050 0.077 0.000 0.834 132 N CB 0.954 39.564 38.487 0.204 0.000 1.014 132 N HN 0.489 nan 8.380 nan 0.000 0.491 133 G N 0.391 109.167 108.800 -0.039 0.000 2.176 133 G HA2 -0.283 3.677 3.960 0.000 0.000 0.253 133 G HA3 -0.283 3.677 3.960 0.000 0.000 0.253 133 G C -0.176 174.623 174.900 -0.167 0.000 0.979 133 G CA -0.073 44.946 45.100 -0.135 0.000 0.641 133 G HN 0.343 nan 8.290 nan 0.000 0.530 134 Y N 1.555 121.853 120.300 -0.005 0.000 2.300 134 Y HA 0.551 5.101 4.550 -0.000 0.000 0.328 134 Y C 1.285 177.185 175.900 -0.001 0.000 1.270 134 Y CA 0.407 58.506 58.100 -0.003 0.000 1.352 134 Y CB 1.177 39.636 38.460 -0.002 0.000 1.286 134 Y HN 0.270 nan 8.280 nan 0.000 0.536 135 T N -0.842 113.815 114.554 0.172 0.000 2.912 135 T HA 0.714 5.064 4.350 0.000 0.000 0.288 135 T C -1.198 173.553 174.700 0.085 0.000 1.030 135 T CA -0.891 61.266 62.100 0.095 0.000 1.020 135 T CB 1.618 70.520 68.868 0.056 0.000 1.056 135 T HN 0.611 nan 8.240 nan 0.000 0.480 136 V N 0.781 120.727 119.914 0.054 0.000 2.817 136 V HA 0.768 4.888 4.120 0.000 0.000 0.303 136 V C 0.092 176.199 176.094 0.022 0.000 1.151 136 V CA 0.118 62.439 62.300 0.034 0.000 0.929 136 V CB 1.817 33.654 31.823 0.023 0.000 1.030 136 V HN 1.260 nan 8.190 nan 0.000 0.427 137 G N 3.261 112.071 108.800 0.016 0.000 3.443 137 G HA2 0.412 4.372 3.960 0.000 0.000 0.252 137 G HA3 0.412 4.372 3.960 0.000 0.000 0.252 137 G C 0.186 175.088 174.900 0.004 0.000 1.015 137 G CA 0.548 45.654 45.100 0.010 0.000 0.891 137 G HN 0.766 nan 8.290 nan 0.000 0.510 138 T N 0.503 115.059 114.554 0.003 0.000 2.916 138 T HA 0.688 5.038 4.350 0.000 0.000 0.298 138 T C -0.901 173.795 174.700 -0.007 0.000 1.031 138 T CA -0.177 61.921 62.100 -0.003 0.000 0.993 138 T CB 2.129 70.995 68.868 -0.003 0.000 1.045 138 T HN 0.398 nan 8.240 nan 0.000 0.454 139 A N 2.535 125.348 122.820 -0.012 0.000 2.355 139 A HA 0.878 5.198 4.320 0.000 0.000 0.317 139 A C -1.385 176.184 177.584 -0.026 0.000 1.094 139 A CA -0.666 51.361 52.037 -0.017 0.000 0.764 139 A CB 1.151 20.141 19.000 -0.016 0.000 1.230 139 A HN 0.701 nan 8.150 nan 0.000 0.448 140 L N 3.384 124.589 121.223 -0.030 0.000 2.362 140 L HA 0.829 5.169 4.340 0.000 0.000 0.275 140 L C -0.528 176.301 176.870 -0.069 0.000 0.998 140 L CA -0.405 54.407 54.840 -0.046 0.000 0.820 140 L CB 1.997 44.034 42.059 -0.037 0.000 1.270 140 L HN 1.028 nan 8.230 nan 0.000 0.415 141 V N 2.545 122.401 119.914 -0.096 0.000 3.130 141 V HA 0.514 4.634 4.120 0.000 0.000 0.310 141 V C 0.390 176.369 176.094 -0.191 0.000 1.158 141 V CA -0.737 61.479 62.300 -0.141 0.000 1.029 141 V CB 1.763 33.516 31.823 -0.117 0.000 1.057 141 V HN 0.838 nan 8.190 nan 0.000 0.436 142 L N 1.091 122.147 121.223 -0.277 0.000 2.127 142 L HA 0.281 4.621 4.340 0.000 0.000 0.203 142 L C 0.297 177.031 176.870 -0.227 0.000 1.080 142 L CA 1.161 55.814 54.840 -0.312 0.000 0.768 142 L CB 0.375 42.142 42.059 -0.487 0.000 0.924 142 L HN 0.601 nan 8.230 nan 0.000 0.444 143 V N -0.723 119.066 119.914 -0.208 0.000 2.686 143 V HA 0.275 4.395 4.120 0.000 0.000 0.306 143 V C -1.399 174.612 176.094 -0.138 0.000 1.065 143 V CA -0.881 61.317 62.300 -0.170 0.000 0.894 143 V CB 2.116 33.825 31.823 -0.190 0.000 1.004 143 V HN -0.011 nan 8.190 nan 0.000 0.424 144 D N 3.053 123.385 120.400 -0.113 0.000 2.344 144 D HA 0.382 5.022 4.640 0.000 0.000 0.239 144 D C 0.925 177.176 176.300 -0.082 0.000 1.064 144 D CA -0.523 53.425 54.000 -0.087 0.000 0.829 144 D CB 1.505 42.263 40.800 -0.070 0.000 1.129 144 D HN 0.395 nan 8.370 nan 0.000 0.506 145 R N 2.451 122.905 120.500 -0.076 0.000 2.276 145 R HA 0.163 4.503 4.340 0.000 0.000 0.203 145 R C 1.065 177.340 176.300 -0.041 0.000 1.017 145 R CA 0.550 56.610 56.100 -0.066 0.000 1.010 145 R CB 0.089 30.353 30.300 -0.061 0.000 0.900 145 R HN 0.691 nan 8.270 nan 0.000 0.469 146 G N 1.913 110.691 108.800 -0.036 0.000 2.256 146 G HA2 -0.225 3.735 3.960 0.000 0.000 0.272 146 G HA3 -0.225 3.735 3.960 0.000 0.000 0.272 146 G C 0.096 174.988 174.900 -0.013 0.000 1.076 146 G CA 0.023 45.109 45.100 -0.024 0.000 0.882 146 G HN 0.289 nan 8.290 nan 0.000 0.497 147 E N -0.417 119.776 120.200 -0.012 0.000 2.585 147 E HA 0.395 4.745 4.350 0.000 0.000 0.206 147 E C 1.628 178.228 176.600 -0.001 0.000 1.007 147 E CA 0.599 56.998 56.400 -0.002 0.000 1.028 147 E CB 0.206 29.908 29.700 0.003 0.000 1.087 147 E HN 1.503 nan 8.360 nan 0.000 0.455 148 G N 0.808 109.606 108.800 -0.005 0.000 2.201 148 G HA2 -0.327 3.633 3.960 0.000 0.000 0.212 148 G HA3 -0.327 3.633 3.960 0.000 0.000 0.212 148 G C 1.243 176.140 174.900 -0.006 0.000 0.994 148 G CA 0.340 45.439 45.100 -0.003 0.000 0.644 148 G HN 0.401 nan 8.290 nan 0.000 0.508 149 A N 0.643 123.456 122.820 -0.010 0.000 1.883 149 A HA 0.288 4.608 4.320 0.000 0.000 0.217 149 A C 2.826 180.403 177.584 -0.013 0.000 1.186 149 A CA 2.567 54.596 52.037 -0.012 0.000 0.624 149 A CB -1.129 17.859 19.000 -0.020 0.000 0.822 149 A HN 1.634 nan 8.150 nan 0.000 0.444 150 G N -0.532 108.259 108.800 -0.015 0.000 2.440 150 G HA2 -0.215 3.745 3.960 0.000 0.000 0.218 150 G HA3 -0.215 3.745 3.960 0.000 0.000 0.218 150 G C 1.379 176.273 174.900 -0.009 0.000 1.154 150 G CA 1.344 46.435 45.100 -0.014 0.000 0.767 150 G HN 0.552 nan 8.290 nan 0.000 0.552 151 E N -0.206 119.990 120.200 -0.007 0.000 2.072 151 E HA -0.033 4.317 4.350 0.000 0.000 0.191 151 E C 2.307 178.906 176.600 -0.002 0.000 0.985 151 E CA 0.450 56.848 56.400 -0.004 0.000 0.801 151 E CB -0.397 29.302 29.700 -0.002 0.000 0.750 151 E HN 0.350 nan 8.360 nan 0.000 0.452 152 L N 0.289 121.510 121.223 -0.002 0.000 2.017 152 L HA -0.123 4.217 4.340 0.000 0.000 0.208 152 L C 1.867 178.737 176.870 -0.001 0.000 1.073 152 L CA 1.625 56.465 54.840 -0.000 0.000 0.745 152 L CB -0.320 41.739 42.059 0.000 0.000 0.894 152 L HN 0.146 nan 8.230 nan 0.000 0.432 153 L N -0.766 120.455 121.223 -0.003 0.000 2.093 153 L HA -0.114 4.226 4.340 0.000 0.000 0.208 153 L C 2.668 179.537 176.870 -0.002 0.000 1.085 153 L CA 1.004 55.843 54.840 -0.003 0.000 0.755 153 L CB -0.958 41.097 42.059 -0.006 0.000 0.904 153 L HN 0.358 nan 8.230 nan 0.000 0.435 154 A N -0.051 122.768 122.820 -0.003 0.000 1.933 154 A HA -0.170 4.150 4.320 0.000 0.000 0.218 154 A C 1.766 179.350 177.584 0.000 0.000 1.175 154 A CA 0.669 52.704 52.037 -0.002 0.000 0.628 154 A CB -0.441 18.556 19.000 -0.003 0.000 0.814 154 A HN 0.316 nan 8.150 nan 0.000 0.444 158 V N 0.639 120.554 119.914 0.002 0.000 2.531 158 V HA 0.547 4.667 4.120 0.000 0.000 0.301 158 V C 0.127 176.219 176.094 -0.003 0.000 1.034 158 V CA -1.030 61.270 62.300 0.001 0.000 0.865 158 V CB 1.915 33.738 31.823 0.001 0.000 0.995 158 V HN 0.359 nan 8.190 nan 0.000 0.424 159 R N 3.720 124.217 120.500 -0.005 0.000 2.221 159 R HA 0.519 4.859 4.340 0.000 0.000 0.327 159 R C -0.900 175.392 176.300 -0.013 0.000 1.033 159 R CA -0.641 55.454 56.100 -0.008 0.000 0.887 159 R CB 0.923 31.218 30.300 -0.008 0.000 1.057 159 R HN 0.613 nan 8.270 nan 0.000 0.455 160 L N 6.681 127.893 121.223 -0.017 0.000 2.290 160 L HA 0.318 4.658 4.340 0.000 0.000 0.284 160 L C -0.881 175.972 176.870 -0.029 0.000 1.078 160 L CA -0.279 54.547 54.840 -0.024 0.000 0.815 160 L CB 1.512 43.556 42.059 -0.026 0.000 1.162 160 L HN 0.460 nan 8.230 nan 0.000 0.435 161 V N 2.497 122.391 119.914 -0.034 0.000 2.555 161 V HA 0.971 5.091 4.120 0.000 0.000 0.302 161 V C -0.310 175.751 176.094 -0.055 0.000 1.038 161 V CA -0.082 62.194 62.300 -0.039 0.000 0.887 161 V CB 1.337 33.140 31.823 -0.033 0.000 0.991 161 V HN 0.939 nan 8.190 nan 0.000 0.434 162 S N 2.308 117.971 115.700 -0.061 0.000 2.570 162 S HA 0.645 5.115 4.470 0.000 0.000 0.286 162 S C 0.373 174.923 174.600 -0.084 0.000 1.099 162 S CA -0.334 57.817 58.200 -0.082 0.000 0.913 162 S CB 1.640 64.789 63.200 -0.084 0.000 1.085 162 S HN 0.728 nan 8.310 nan 0.000 0.480 163 V N 0.708 120.557 119.914 -0.108 0.000 2.427 163 V HA 0.269 4.389 4.120 0.000 0.000 0.248 163 V C 1.192 177.230 176.094 -0.093 0.000 1.051 163 V CA 2.007 64.246 62.300 -0.102 0.000 1.048 163 V CB -0.916 30.828 31.823 -0.132 0.000 0.666 163 V HN 1.159 nan 8.190 nan 0.000 0.456 164 A N -0.934 121.824 122.820 -0.104 0.000 2.612 164 A HA 0.645 4.965 4.320 0.000 0.000 0.293 164 A C -0.237 177.288 177.584 -0.098 0.000 1.075 164 A CA 0.085 52.066 52.037 -0.094 0.000 0.680 164 A CB 1.218 20.157 19.000 -0.101 0.000 1.279 164 A HN 0.211 nan 8.150 nan 0.000 0.411 165 T N -0.702 113.802 114.554 -0.084 0.000 2.934 165 T HA 0.475 4.825 4.350 0.000 0.000 0.283 165 T C 0.939 175.582 174.700 -0.095 0.000 1.005 165 T CA -0.262 61.789 62.100 -0.081 0.000 1.041 165 T CB 1.060 69.892 68.868 -0.059 0.000 1.042 165 T HN 1.220 nan 8.240 nan 0.000 0.505 166 L N 1.150 122.313 121.223 -0.100 0.000 2.131 166 L HA 0.091 4.431 4.340 0.000 0.000 0.210 166 L C 2.559 179.371 176.870 -0.097 0.000 1.092 166 L CA 1.813 56.581 54.840 -0.119 0.000 0.759 166 L CB -0.909 41.082 42.059 -0.114 0.000 0.903 166 L HN 0.909 nan 8.230 nan 0.000 0.435 167 K N -1.347 119.016 120.400 -0.063 0.000 2.032 167 K HA -0.191 4.129 4.320 0.000 0.000 0.209 167 K C 1.885 178.459 176.600 -0.044 0.000 1.048 167 K CA 2.058 58.321 56.287 -0.039 0.000 0.927 167 K CB -0.223 32.262 32.500 -0.025 0.000 0.712 167 K HN 0.391 nan 8.250 nan 0.000 0.441 168 T N 1.487 116.009 114.554 -0.053 0.000 2.708 168 T HA -0.104 4.246 4.350 0.000 0.000 0.266 168 T C 1.832 176.491 174.700 -0.068 0.000 1.037 168 T CA 1.532 63.601 62.100 -0.051 0.000 1.146 168 T CB -0.155 68.681 68.868 -0.054 0.000 0.865 168 T HN 0.192 nan 8.240 nan 0.000 0.435 169 I N 0.817 121.325 120.570 -0.104 0.000 2.163 169 I HA -0.161 4.009 4.170 0.000 0.000 0.243 169 I C 2.295 178.309 176.117 -0.171 0.000 1.085 169 I CA 1.329 62.542 61.300 -0.146 0.000 1.347 169 I CB -0.469 37.413 38.000 -0.197 0.000 1.044 169 I HN 0.199 nan 8.210 nan 0.000 0.408 170 L N 0.275 121.395 121.223 -0.171 0.000 2.083 170 L HA -0.206 4.134 4.340 0.000 0.000 0.209 170 L C 2.516 179.395 176.870 0.015 0.000 1.083 170 L CA 1.446 56.205 54.840 -0.136 0.000 0.752 170 L CB -0.636 41.395 42.059 -0.048 0.000 0.899 170 L HN 0.307 nan 8.230 nan 0.000 0.433 171 E N 0.166 120.370 120.200 0.007 0.000 2.072 171 E HA -0.196 4.154 4.350 0.000 0.000 0.191 171 E C 2.162 178.784 176.600 0.036 0.000 0.985 171 E CA 0.883 57.304 56.400 0.036 0.000 0.801 171 E CB 0.008 29.718 29.700 0.016 0.000 0.750 171 E HN 0.425 nan 8.360 nan 0.000 0.452 172 K N 0.643 121.045 120.400 0.003 0.000 2.097 172 K HA -0.051 4.269 4.320 0.000 0.000 0.205 172 K C 1.944 178.565 176.600 0.034 0.000 1.050 172 K CA 0.767 57.058 56.287 0.006 0.000 0.938 172 K CB 0.003 32.489 32.500 -0.022 0.000 0.718 172 K HN 0.119 nan 8.250 nan 0.000 0.442 173 L N -0.015 121.229 121.223 0.036 0.000 2.599 173 L HA 0.056 4.396 4.340 0.000 0.000 0.230 173 L C 1.017 178.068 176.870 0.302 0.000 1.141 173 L CA 0.356 55.273 54.840 0.128 0.000 0.877 173 L CB -0.231 41.823 42.059 -0.008 0.000 1.009 173 L HN 0.440 nan 8.230 nan 0.000 0.447 174 G N -1.184 107.747 108.800 0.218 0.000 2.153 174 G HA2 -0.273 3.687 3.960 0.000 0.000 0.252 174 G HA3 -0.273 3.687 3.960 0.000 0.000 0.252 174 G C -0.044 175.011 174.900 0.259 0.000 0.994 174 G CA -0.155 45.061 45.100 0.193 0.000 0.698 174 G HN 0.222 nan 8.290 nan 0.000 0.521 175 W N 0.000 121.304 121.300 0.007 0.000 2.388 175 W HA 0.000 4.660 4.660 0.000 0.000 0.303 175 W CA 0.000 57.352 57.345 0.012 0.000 1.226 175 W CB 0.000 29.469 29.460 0.014 0.000 1.126 175 W HN 0.000 nan 8.180 nan 0.000 0.535