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 3pd2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVLLIHSDY IEYEVKDKAL KNPEPISEDM KRGRMEEVLV AFISVEKVDE DATA SEQUENCE KNPEEVSLKA IEEISKVAEQ VKAENVFVYP FAHLSSELAK PSVAMDILNR DATA SEQUENCE VYQGLKERGF NVGKAPFGYY KAFKISCKGH PLAELSRTIV PEEARVE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.324 176.300 0.041 0.000 1.140 1 M CA 0.000 55.323 55.300 0.038 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 R N 2.866 123.398 120.500 0.055 0.000 2.445 2 R HA 0.834 5.147 4.340 -0.044 0.000 0.308 2 R C -1.436 174.905 176.300 0.067 0.000 0.961 2 R CA -0.868 55.264 56.100 0.055 0.000 0.862 2 R CB 2.479 32.815 30.300 0.060 0.000 1.144 2 R HN 0.484 nan 8.270 nan 0.000 0.447 3 V N 4.160 124.104 119.914 0.051 0.000 2.588 3 V HA 0.375 4.469 4.120 -0.044 0.000 0.304 3 V C -1.035 175.084 176.094 0.042 0.000 1.042 3 V CA -0.929 61.403 62.300 0.054 0.000 0.877 3 V CB 1.996 33.837 31.823 0.031 0.000 0.996 3 V HN 0.480 nan 8.190 nan 0.000 0.425 4 L N 6.240 127.501 121.223 0.062 0.000 2.319 4 L HA 0.636 4.949 4.340 -0.044 0.000 0.281 4 L C -0.907 176.008 176.870 0.075 0.000 1.005 4 L CA -0.021 54.852 54.840 0.055 0.000 0.828 4 L CB 1.215 43.285 42.059 0.018 0.000 1.227 4 L HN 0.564 nan 8.230 nan 0.000 0.415 5 L N 6.329 127.567 121.223 0.026 0.000 2.272 5 L HA 0.533 4.847 4.340 -0.044 0.000 0.289 5 L C -0.692 176.184 176.870 0.010 0.000 1.032 5 L CA -0.438 54.395 54.840 -0.012 0.000 0.810 5 L CB 1.388 43.427 42.059 -0.034 0.000 1.205 5 L HN 0.442 nan 8.230 nan 0.000 0.422 6 I N 2.974 123.541 120.570 -0.005 0.000 2.411 6 I HA 0.188 4.331 4.170 -0.044 0.000 0.284 6 I C -0.188 175.955 176.117 0.044 0.000 1.012 6 I CA -0.607 60.710 61.300 0.028 0.000 1.119 6 I CB 1.200 39.241 38.000 0.069 0.000 1.261 6 I HN 0.524 nan 8.210 nan 0.000 0.448 7 H N 5.799 124.835 119.070 -0.056 0.000 2.944 7 H HA 0.456 4.985 4.556 -0.044 0.000 0.278 7 H C -0.632 174.647 175.328 -0.082 0.000 1.083 7 H CA -0.025 55.993 56.048 -0.051 0.000 1.479 7 H CB 0.585 30.342 29.762 -0.009 0.000 1.486 7 H HN 0.540 nan 8.280 nan 0.000 0.493 8 S N 3.494 119.160 115.700 -0.056 0.000 2.634 8 S HA 0.176 4.620 4.470 -0.044 0.000 0.296 8 S C 0.602 175.062 174.600 -0.233 0.000 1.104 8 S CA -0.940 57.131 58.200 -0.215 0.000 0.920 8 S CB 1.628 64.710 63.200 -0.196 0.000 1.111 8 S HN 0.644 nan 8.310 nan 0.000 0.493 9 D N 0.091 120.313 120.400 -0.297 0.000 2.224 9 D HA 0.074 4.688 4.640 -0.044 0.000 0.205 9 D C 0.005 176.308 176.300 0.005 0.000 0.965 9 D CA 1.679 55.589 54.000 -0.150 0.000 0.852 9 D CB 0.007 40.736 40.800 -0.117 0.000 0.947 9 D HN 0.676 nan 8.370 nan 0.000 0.494 10 Y N -1.706 118.575 120.300 -0.032 0.000 2.732 10 Y HA 0.520 5.040 4.550 -0.049 0.000 0.342 10 Y C -1.979 173.898 175.900 -0.038 0.000 1.203 10 Y CA -1.671 56.409 58.100 -0.033 0.000 1.092 10 Y CB 0.703 39.148 38.460 -0.024 0.000 1.345 10 Y HN -0.243 nan 8.280 nan 0.000 0.458 11 I N 1.471 122.147 120.570 0.178 0.000 2.656 11 I HA 0.664 4.808 4.170 -0.044 0.000 0.292 11 I C -1.592 174.566 176.117 0.068 0.000 1.144 11 I CA -0.643 60.697 61.300 0.067 0.000 1.038 11 I CB 2.191 40.037 38.000 -0.256 0.000 1.244 11 I HN 0.855 nan 8.210 nan 0.000 0.420 12 E N 6.003 126.324 120.200 0.202 0.000 2.308 12 E HA 0.528 4.852 4.350 -0.044 0.000 0.275 12 E C -2.088 174.691 176.600 0.297 0.000 0.890 12 E CA -0.616 55.855 56.400 0.119 0.000 0.754 12 E CB 1.909 31.652 29.700 0.071 0.000 1.207 12 E HN 0.514 nan 8.360 nan 0.000 0.426 13 Y N 0.806 121.231 120.300 0.208 0.000 2.605 13 Y HA 0.679 5.200 4.550 -0.049 0.000 0.343 13 Y C -1.303 174.707 175.900 0.184 0.000 1.036 13 Y CA -1.167 57.113 58.100 0.300 0.000 1.065 13 Y CB 1.687 40.361 38.460 0.356 0.000 1.288 13 Y HN 0.438 nan 8.280 nan 0.000 0.481 14 E N 2.137 122.596 120.200 0.431 0.000 2.281 14 E HA 0.450 4.774 4.350 -0.044 0.000 0.266 14 E C -1.849 174.933 176.600 0.304 0.000 0.893 14 E CA -0.785 55.764 56.400 0.249 0.000 0.798 14 E CB 2.185 31.965 29.700 0.134 0.000 1.245 14 E HN 0.735 nan 8.360 nan 0.000 0.410 15 V N 5.735 125.802 119.914 0.255 0.000 2.529 15 V HA 0.010 4.104 4.120 -0.044 0.000 0.292 15 V C 1.171 177.346 176.094 0.135 0.000 1.028 15 V CA 0.360 62.747 62.300 0.145 0.000 1.074 15 V CB 0.998 32.782 31.823 -0.064 0.000 0.958 15 V HN 0.671 nan 8.190 nan 0.000 0.481 16 K N 2.304 122.812 120.400 0.180 0.000 2.313 16 K HA 0.254 4.548 4.320 -0.044 0.000 0.197 16 K C 0.187 176.886 176.600 0.166 0.000 1.061 16 K CA 0.384 56.764 56.287 0.156 0.000 0.980 16 K CB 0.397 32.990 32.500 0.156 0.000 0.888 16 K HN 0.823 nan 8.250 nan 0.000 0.502 17 D N -0.103 120.442 120.400 0.242 0.000 2.926 17 D HA 0.024 4.637 4.640 -0.044 0.000 0.282 17 D C -1.761 174.740 176.300 0.334 0.000 1.201 17 D CA -0.519 53.632 54.000 0.251 0.000 0.735 17 D CB 0.891 41.816 40.800 0.208 0.000 1.257 17 D HN -0.057 nan 8.370 nan 0.000 0.428 18 K N 0.365 120.911 120.400 0.244 0.000 2.205 18 K HA 0.774 5.068 4.320 -0.044 0.000 0.279 18 K C 0.078 176.652 176.600 -0.045 0.000 1.027 18 K CA -0.441 55.872 56.287 0.043 0.000 0.932 18 K CB 1.922 34.376 32.500 -0.077 0.000 1.032 18 K HN 0.255 nan 8.250 nan 0.000 0.466 19 A N 4.314 126.934 122.820 -0.334 0.000 2.267 19 A HA 0.238 4.532 4.320 -0.044 0.000 0.213 19 A C 0.336 177.749 177.584 -0.285 0.000 1.192 19 A CA -0.085 51.662 52.037 -0.483 0.000 0.851 19 A CB -0.079 18.178 19.000 -1.237 0.000 0.881 19 A HN 0.659 nan 8.150 nan 0.000 0.494 20 L N -1.688 119.369 121.223 -0.277 0.000 2.327 20 L HA 0.390 4.703 4.340 -0.044 0.000 0.258 20 L C 0.779 177.568 176.870 -0.135 0.000 1.024 20 L CA -1.182 53.545 54.840 -0.188 0.000 0.825 20 L CB 1.287 43.221 42.059 -0.208 0.000 1.386 20 L HN -0.139 nan 8.230 nan 0.000 0.417 21 K N 0.784 121.136 120.400 -0.080 0.000 2.057 21 K HA -0.064 4.229 4.320 -0.044 0.000 0.207 21 K C -0.063 176.500 176.600 -0.061 0.000 1.049 21 K CA 1.455 57.711 56.287 -0.052 0.000 0.931 21 K CB -0.209 32.273 32.500 -0.030 0.000 0.714 21 K HN 0.535 nan 8.250 nan 0.000 0.440 22 N N 1.310 119.967 118.700 -0.072 0.000 2.762 22 N HA 0.163 4.877 4.740 -0.044 0.000 0.252 22 N C -2.621 172.833 175.510 -0.093 0.000 1.269 22 N CA -0.950 52.062 53.050 -0.064 0.000 0.799 22 N CB 1.388 39.856 38.487 -0.031 0.000 1.173 22 N HN 0.058 nan 8.380 nan 0.000 0.516 23 P HA 0.051 nan 4.420 nan 0.000 0.274 23 P C -0.251 176.994 177.300 -0.092 0.000 1.256 23 P CA -0.366 62.536 63.100 -0.330 0.000 0.795 23 P CB 0.981 32.057 31.700 -1.041 0.000 1.038 24 E N 1.363 121.587 120.200 0.040 0.000 2.558 24 E HA 0.021 4.344 4.350 -0.044 0.000 0.255 24 E C -1.913 174.798 176.600 0.186 0.000 0.968 24 E CA -1.256 55.224 56.400 0.132 0.000 0.939 24 E CB -0.354 29.456 29.700 0.183 0.000 0.921 24 E HN 0.212 nan 8.360 nan 0.000 0.477 25 P HA 0.068 nan 4.420 nan 0.000 0.267 25 P C -0.792 176.562 177.300 0.089 0.000 1.209 25 P CA 0.455 63.615 63.100 0.099 0.000 0.763 25 P CB 0.238 31.966 31.700 0.047 0.000 0.816 26 I N -0.788 119.837 120.570 0.092 0.000 3.191 26 I HA 0.717 4.861 4.170 -0.044 0.000 0.313 26 I C -0.446 175.685 176.117 0.024 0.000 1.193 26 I CA -1.206 60.117 61.300 0.038 0.000 0.968 26 I CB 2.374 40.371 38.000 -0.005 0.000 1.262 26 I HN 0.218 nan 8.210 nan 0.000 0.456 27 S N 0.487 116.193 115.700 0.011 0.000 2.747 27 S HA 0.444 4.887 4.470 -0.044 0.000 0.300 27 S C 0.563 175.164 174.600 0.002 0.000 1.121 27 S CA -0.528 57.679 58.200 0.010 0.000 0.995 27 S CB 1.833 65.040 63.200 0.012 0.000 1.113 27 S HN 0.792 nan 8.310 nan 0.000 0.547 28 E N 1.276 121.479 120.200 0.004 0.000 2.049 28 E HA -0.233 4.091 4.350 -0.044 0.000 0.198 28 E C 1.557 178.156 176.600 -0.003 0.000 1.007 28 E CA 1.748 58.148 56.400 -0.000 0.000 0.809 28 E CB -0.293 29.408 29.700 0.003 0.000 0.749 28 E HN 0.866 nan 8.360 nan 0.000 0.450 29 D N 0.294 120.695 120.400 0.002 0.000 2.354 29 D HA -0.201 4.412 4.640 -0.044 0.000 0.216 29 D C 1.509 177.813 176.300 0.006 0.000 0.970 29 D CA 0.923 54.923 54.000 0.000 0.000 0.905 29 D CB -0.127 40.677 40.800 0.006 0.000 0.903 29 D HN 0.302 nan 8.370 nan 0.000 0.508 30 M N -0.447 119.166 119.600 0.021 0.000 2.428 30 M HA 0.104 4.557 4.480 -0.044 0.000 0.239 30 M C 1.399 177.760 176.300 0.102 0.000 1.121 30 M CA -0.164 55.177 55.300 0.068 0.000 1.019 30 M CB 0.461 33.097 32.600 0.060 0.000 1.485 30 M HN -0.204 nan 8.290 nan 0.000 0.484 31 K N 0.891 121.307 120.400 0.026 0.000 2.288 31 K HA 0.089 4.383 4.320 -0.044 0.000 0.201 31 K C 0.575 177.197 176.600 0.038 0.000 1.048 31 K CA 0.776 57.080 56.287 0.029 0.000 0.956 31 K CB 0.148 32.641 32.500 -0.010 0.000 0.746 31 K HN 0.378 nan 8.250 nan 0.000 0.461 32 R N -0.382 120.049 120.500 -0.115 0.000 2.686 32 R HA 0.507 4.821 4.340 -0.044 0.000 0.286 32 R C -0.251 175.692 176.300 -0.594 0.000 0.969 32 R CA -0.493 55.393 56.100 -0.358 0.000 0.898 32 R CB 2.238 32.425 30.300 -0.190 0.000 1.183 32 R HN 0.083 nan 8.270 nan 0.000 0.456 33 G N 1.112 109.240 108.800 -1.119 0.000 2.690 33 G HA2 0.626 4.559 3.960 -0.044 0.000 0.293 33 G HA3 0.626 4.559 3.960 -0.044 0.000 0.293 33 G C -1.612 173.055 174.900 -0.389 0.000 1.399 33 G CA -0.519 44.172 45.100 -0.682 0.000 0.890 33 G HN 0.454 nan 8.290 nan 0.000 0.485 34 R N 0.033 120.464 120.500 -0.116 0.000 2.663 34 R HA 0.712 5.026 4.340 -0.044 0.000 0.267 34 R C -1.857 174.431 176.300 -0.020 0.000 1.038 34 R CA -0.815 55.230 56.100 -0.090 0.000 0.886 34 R CB 2.117 32.367 30.300 -0.083 0.000 1.249 34 R HN 0.654 nan 8.270 nan 0.000 0.463 35 M N 2.305 121.878 119.600 -0.046 0.000 2.413 35 M HA 0.385 4.838 4.480 -0.044 0.000 0.287 35 M C -1.535 174.795 176.300 0.051 0.000 1.186 35 M CA -0.636 54.681 55.300 0.029 0.000 0.927 35 M CB 2.219 34.858 32.600 0.065 0.000 1.715 35 M HN 0.554 nan 8.290 nan 0.000 0.478 36 E N 2.550 122.798 120.200 0.080 0.000 2.227 36 E HA 0.277 4.601 4.350 -0.044 0.000 0.268 36 E C -0.707 175.950 176.600 0.095 0.000 0.990 36 E CA -0.312 56.147 56.400 0.099 0.000 0.856 36 E CB 0.824 30.574 29.700 0.083 0.000 1.159 36 E HN 0.634 nan 8.360 nan 0.000 0.401 37 E N -0.221 120.032 120.200 0.088 0.000 2.272 37 E HA -0.184 4.140 4.350 -0.044 0.000 0.160 37 E C -0.661 176.019 176.600 0.134 0.000 1.627 37 E CA 0.559 57.013 56.400 0.089 0.000 0.641 37 E CB -1.328 28.432 29.700 0.100 0.000 1.060 37 E HN 0.279 nan 8.360 nan 0.000 0.324 38 V N 1.864 121.851 119.914 0.122 0.000 3.007 38 V HA 0.551 4.644 4.120 -0.044 0.000 0.311 38 V C -1.034 175.148 176.094 0.146 0.000 1.120 38 V CA -1.201 61.176 62.300 0.127 0.000 0.980 38 V CB 2.273 34.150 31.823 0.091 0.000 1.033 38 V HN 0.363 nan 8.190 nan 0.000 0.429 39 L N 6.201 127.462 121.223 0.064 0.000 2.255 39 L HA 0.578 4.891 4.340 -0.044 0.000 0.289 39 L C -0.512 176.334 176.870 -0.041 0.000 1.046 39 L CA 0.267 55.101 54.840 -0.009 0.000 0.816 39 L CB 1.133 43.106 42.059 -0.143 0.000 1.197 39 L HN 0.508 nan 8.230 nan 0.000 0.427 40 V N 5.267 125.127 119.914 -0.090 0.000 2.461 40 V HA 0.589 4.682 4.120 -0.044 0.000 0.275 40 V C 0.630 176.526 176.094 -0.331 0.000 1.047 40 V CA -0.254 61.912 62.300 -0.224 0.000 0.955 40 V CB 0.924 32.473 31.823 -0.456 0.000 0.988 40 V HN 0.909 nan 8.190 nan 0.000 0.471 41 A N 5.959 128.622 122.820 -0.262 0.000 2.394 41 A HA 0.712 5.006 4.320 -0.044 0.000 0.333 41 A C -0.654 176.835 177.584 -0.159 0.000 1.397 41 A CA -0.390 51.539 52.037 -0.180 0.000 0.884 41 A CB -0.206 18.742 19.000 -0.087 0.000 1.147 41 A HN 0.592 nan 8.150 nan 0.000 0.505 42 F N 2.388 122.319 119.950 -0.031 0.000 2.444 42 F HA 0.431 4.936 4.527 -0.036 0.000 0.360 42 F C 0.386 176.212 175.800 0.044 0.000 1.106 42 F CA -0.064 57.913 58.000 -0.038 0.000 1.170 42 F CB 0.675 39.424 39.000 -0.418 0.000 1.113 42 F HN 0.348 nan 8.300 nan 0.000 0.521 43 I N 2.381 123.142 120.570 0.319 0.000 2.465 43 I HA 0.281 4.425 4.170 -0.044 0.000 0.291 43 I C -0.370 175.892 176.117 0.242 0.000 1.014 43 I CA -0.638 60.794 61.300 0.221 0.000 1.093 43 I CB 2.107 40.196 38.000 0.148 0.000 1.267 43 I HN 0.414 nan 8.210 nan 0.000 0.431 44 S N 5.688 121.499 115.700 0.183 0.000 2.530 44 S HA 0.527 4.970 4.470 -0.044 0.000 0.322 44 S C -0.635 174.025 174.600 0.099 0.000 1.085 44 S CA -0.538 57.751 58.200 0.147 0.000 1.096 44 S CB 0.969 64.252 63.200 0.138 0.000 0.988 44 S HN 0.311 nan 8.310 nan 0.000 0.466 45 V N 5.965 125.934 119.914 0.092 0.000 2.461 45 V HA 0.342 4.435 4.120 -0.044 0.000 0.275 45 V C 0.411 176.532 176.094 0.045 0.000 1.047 45 V CA -0.303 62.037 62.300 0.066 0.000 0.955 45 V CB 0.838 32.703 31.823 0.070 0.000 0.988 45 V HN 0.852 nan 8.190 nan 0.000 0.471 46 E N 2.862 123.083 120.200 0.034 0.000 2.250 46 E HA 0.280 4.604 4.350 -0.044 0.000 0.269 46 E C 0.512 177.122 176.600 0.017 0.000 1.018 46 E CA -0.822 55.593 56.400 0.024 0.000 0.873 46 E CB 1.424 31.139 29.700 0.025 0.000 1.134 46 E HN 0.488 nan 8.360 nan 0.000 0.403 47 K N 1.067 121.475 120.400 0.013 0.000 2.089 47 K HA -0.196 4.098 4.320 -0.044 0.000 0.210 47 K C 1.673 178.278 176.600 0.008 0.000 1.048 47 K CA 1.470 57.762 56.287 0.009 0.000 0.926 47 K CB -0.673 31.831 32.500 0.008 0.000 0.714 47 K HN 0.382 nan 8.250 nan 0.000 0.448 48 V N 1.227 121.147 119.914 0.010 0.000 2.594 48 V HA -0.219 3.874 4.120 -0.044 0.000 0.253 48 V C 0.888 176.987 176.094 0.007 0.000 1.069 48 V CA 2.371 64.676 62.300 0.008 0.000 1.082 48 V CB -0.484 31.345 31.823 0.010 0.000 0.680 48 V HN 0.408 nan 8.190 nan 0.000 0.469 49 D N -0.195 120.211 120.400 0.009 0.000 2.264 49 D HA -0.155 4.459 4.640 -0.044 0.000 0.208 49 D C 2.031 178.332 176.300 0.002 0.000 0.966 49 D CA 1.065 55.069 54.000 0.007 0.000 0.864 49 D CB -0.143 40.664 40.800 0.011 0.000 0.933 49 D HN 0.633 nan 8.370 nan 0.000 0.499 50 E N 0.640 120.841 120.200 0.002 0.000 2.204 50 E HA -0.142 4.182 4.350 -0.044 0.000 0.195 50 E C 1.790 178.388 176.600 -0.003 0.000 0.990 50 E CA 0.683 57.081 56.400 -0.003 0.000 0.821 50 E CB 0.074 29.773 29.700 -0.002 0.000 0.750 50 E HN 0.292 nan 8.360 nan 0.000 0.477 51 K N 0.138 120.538 120.400 -0.001 0.000 2.147 51 K HA -0.054 4.239 4.320 -0.044 0.000 0.205 51 K C 0.842 177.441 176.600 -0.003 0.000 1.049 51 K CA 0.660 56.946 56.287 -0.001 0.000 0.936 51 K CB 0.129 32.630 32.500 0.000 0.000 0.722 51 K HN -0.053 nan 8.250 nan 0.000 0.446 52 N N -0.725 117.974 118.700 -0.003 0.000 2.839 52 N HA 0.119 4.833 4.740 -0.044 0.000 0.230 52 N C -2.685 172.822 175.510 -0.005 0.000 1.388 52 N CA -1.051 51.996 53.050 -0.004 0.000 0.747 52 N CB 1.304 39.789 38.487 -0.002 0.000 1.411 52 N HN -0.250 nan 8.380 nan 0.000 0.556 53 P HA -0.122 nan 4.420 nan 0.000 0.215 53 P C 1.119 178.414 177.300 -0.009 0.000 1.153 53 P CA 1.171 64.264 63.100 -0.011 0.000 0.853 53 P CB 0.603 32.291 31.700 -0.019 0.000 0.788 54 E N 0.066 120.261 120.200 -0.009 0.000 2.072 54 E HA -0.208 4.115 4.350 -0.044 0.000 0.191 54 E C 2.037 178.635 176.600 -0.004 0.000 0.985 54 E CA 1.314 57.709 56.400 -0.007 0.000 0.801 54 E CB -0.713 28.983 29.700 -0.007 0.000 0.750 54 E HN 0.227 nan 8.360 nan 0.000 0.452 55 E N -0.468 119.730 120.200 -0.003 0.000 2.051 55 E HA -0.153 4.171 4.350 -0.044 0.000 0.192 55 E C 1.991 178.591 176.600 0.001 0.000 0.991 55 E CA 1.475 57.875 56.400 -0.001 0.000 0.799 55 E CB 0.072 29.771 29.700 -0.000 0.000 0.748 55 E HN 0.202 nan 8.360 nan 0.000 0.449 56 V N 0.710 120.624 119.914 0.001 0.000 2.343 56 V HA -0.236 3.857 4.120 -0.044 0.000 0.247 56 V C 2.409 178.505 176.094 0.003 0.000 1.051 56 V CA 1.880 64.182 62.300 0.004 0.000 1.036 56 V CB -0.449 31.377 31.823 0.005 0.000 0.654 56 V HN 0.246 nan 8.190 nan 0.000 0.451 57 S N 0.187 115.888 115.700 0.001 0.000 2.359 57 S HA -0.152 4.292 4.470 -0.044 0.000 0.224 57 S C 1.925 176.526 174.600 0.001 0.000 1.035 57 S CA 1.601 59.801 58.200 0.001 0.000 1.018 57 S CB -0.404 62.794 63.200 -0.002 0.000 0.876 57 S HN 0.455 nan 8.310 nan 0.000 0.448 58 L N 1.104 122.328 121.223 0.001 0.000 2.017 58 L HA -0.142 4.172 4.340 -0.044 0.000 0.208 58 L C 2.466 179.337 176.870 0.003 0.000 1.073 58 L CA 1.332 56.173 54.840 0.002 0.000 0.745 58 L CB -0.459 41.601 42.059 0.002 0.000 0.894 58 L HN 0.259 nan 8.230 nan 0.000 0.432 59 K N -0.163 120.238 120.400 0.003 0.000 2.148 59 K HA -0.081 4.212 4.320 -0.044 0.000 0.204 59 K C 2.198 178.799 176.600 0.001 0.000 1.050 59 K CA 1.119 57.407 56.287 0.003 0.000 0.942 59 K CB -0.153 32.349 32.500 0.003 0.000 0.724 59 K HN 0.277 nan 8.250 nan 0.000 0.446 60 A N 1.545 124.365 122.820 0.001 0.000 1.898 60 A HA -0.111 4.182 4.320 -0.044 0.000 0.216 60 A C 2.087 179.664 177.584 -0.011 0.000 1.181 60 A CA 1.088 53.123 52.037 -0.002 0.000 0.620 60 A CB -0.486 18.516 19.000 0.003 0.000 0.819 60 A HN 0.142 nan 8.150 nan 0.000 0.442 61 I N -0.520 120.046 120.570 -0.007 0.000 2.226 61 I HA -0.256 3.887 4.170 -0.044 0.000 0.245 61 I C 2.563 178.680 176.117 -0.001 0.000 1.100 61 I CA 1.841 63.137 61.300 -0.007 0.000 1.374 61 I CB -0.246 37.756 38.000 0.004 0.000 1.057 61 I HN 0.426 nan 8.210 nan 0.000 0.413 62 E N 1.190 121.393 120.200 0.005 0.000 2.028 62 E HA -0.225 4.098 4.350 -0.044 0.000 0.191 62 E C 2.059 178.658 176.600 -0.000 0.000 0.988 62 E CA 1.463 57.870 56.400 0.011 0.000 0.799 62 E CB -0.051 29.655 29.700 0.010 0.000 0.755 62 E HN 0.270 nan 8.360 nan 0.000 0.447 63 E N 0.317 120.511 120.200 -0.009 0.000 2.051 63 E HA -0.151 4.172 4.350 -0.044 0.000 0.192 63 E C 2.365 178.940 176.600 -0.041 0.000 0.991 63 E CA 1.152 57.541 56.400 -0.018 0.000 0.799 63 E CB -0.345 29.347 29.700 -0.013 0.000 0.748 63 E HN 0.442 nan 8.360 nan 0.000 0.449 64 I N 0.905 121.441 120.570 -0.058 0.000 2.252 64 I HA -0.232 3.912 4.170 -0.044 0.000 0.245 64 I C 2.312 178.326 176.117 -0.171 0.000 1.102 64 I CA 0.870 62.105 61.300 -0.110 0.000 1.385 64 I CB -0.206 37.724 38.000 -0.117 0.000 1.064 64 I HN -0.042 nan 8.210 nan 0.000 0.414 65 S N 0.535 116.161 115.700 -0.123 0.000 2.382 65 S HA -0.160 4.283 4.470 -0.044 0.000 0.228 65 S C 1.941 176.534 174.600 -0.012 0.000 1.027 65 S CA 1.189 59.334 58.200 -0.091 0.000 0.991 65 S CB -0.153 63.136 63.200 0.148 0.000 0.823 65 S HN 0.372 nan 8.310 nan 0.000 0.469 66 K N 0.649 121.045 120.400 -0.007 0.000 2.057 66 K HA -0.023 4.270 4.320 -0.044 0.000 0.207 66 K C 2.013 178.598 176.600 -0.025 0.000 1.049 66 K CA 1.113 57.403 56.287 0.006 0.000 0.931 66 K CB -0.305 32.196 32.500 0.001 0.000 0.714 66 K HN 0.177 nan 8.250 nan 0.000 0.440 67 V N 1.308 121.183 119.914 -0.065 0.000 2.358 67 V HA -0.219 3.874 4.120 -0.044 0.000 0.246 67 V C 2.335 178.351 176.094 -0.130 0.000 1.047 67 V CA 1.906 64.155 62.300 -0.085 0.000 1.035 67 V CB -0.603 31.166 31.823 -0.091 0.000 0.658 67 V HN 0.333 nan 8.190 nan 0.000 0.452 68 A N -0.237 122.467 122.820 -0.193 0.000 1.908 68 A HA -0.276 4.017 4.320 -0.044 0.000 0.218 68 A C 2.178 179.724 177.584 -0.064 0.000 1.181 68 A CA 2.087 53.974 52.037 -0.250 0.000 0.627 68 A CB -0.473 18.159 19.000 -0.613 0.000 0.818 68 A HN 0.629 nan 8.150 nan 0.000 0.445 69 E N -0.645 119.580 120.200 0.042 0.000 2.072 69 E HA -0.218 4.105 4.350 -0.044 0.000 0.191 69 E C 2.330 178.944 176.600 0.023 0.000 0.985 69 E CA 1.283 57.741 56.400 0.097 0.000 0.801 69 E CB -0.189 29.578 29.700 0.113 0.000 0.750 69 E HN 0.728 nan 8.360 nan 0.000 0.452 70 Q N 0.100 119.894 119.800 -0.011 0.000 2.096 70 Q HA -0.144 4.170 4.340 -0.044 0.000 0.204 70 Q C 2.273 178.252 176.000 -0.035 0.000 0.982 70 Q CA 1.846 57.638 55.803 -0.020 0.000 0.850 70 Q CB 0.013 28.736 28.738 -0.024 0.000 0.901 70 Q HN 0.308 nan 8.270 nan 0.000 0.422 71 V N -4.038 115.820 119.914 -0.093 0.000 3.633 71 V HA 0.349 4.442 4.120 -0.044 0.000 0.283 71 V C 0.525 176.557 176.094 -0.103 0.000 1.305 71 V CA 0.675 62.899 62.300 -0.127 0.000 1.153 71 V CB -0.700 30.911 31.823 -0.352 0.000 0.950 71 V HN 0.336 nan 8.190 nan 0.000 0.432 72 K N -0.865 119.506 120.400 -0.049 0.000 3.125 72 K HA -0.044 4.250 4.320 -0.044 0.000 0.268 72 K C 0.235 176.852 176.600 0.028 0.000 1.078 72 K CA 1.171 57.469 56.287 0.018 0.000 0.775 72 K CB -2.696 29.831 32.500 0.045 0.000 1.253 72 K HN 2.313 nan 8.250 nan 0.000 0.486 73 A N 0.884 123.671 122.820 -0.055 0.000 2.309 73 A HA 0.570 4.863 4.320 -0.044 0.000 0.290 73 A C 1.131 178.782 177.584 0.112 0.000 1.206 73 A CA 0.008 52.035 52.037 -0.016 0.000 0.850 73 A CB 0.400 19.288 19.000 -0.187 0.000 1.118 73 A HN 0.443 nan 8.150 nan 0.000 0.523 74 E N 1.917 122.212 120.200 0.159 0.000 2.340 74 E HA -0.019 4.304 4.350 -0.044 0.000 0.194 74 E C -0.323 176.421 176.600 0.240 0.000 0.996 74 E CA 0.579 57.117 56.400 0.229 0.000 0.869 74 E CB 0.091 29.876 29.700 0.143 0.000 0.835 74 E HN 0.824 nan 8.360 nan 0.000 0.493 75 N N 0.351 119.141 118.700 0.150 0.000 2.362 75 N HA 0.368 5.081 4.740 -0.044 0.000 0.298 75 N C -1.170 174.376 175.510 0.059 0.000 1.048 75 N CA -0.370 52.756 53.050 0.128 0.000 0.858 75 N CB 2.599 41.166 38.487 0.133 0.000 1.218 75 N HN -0.243 nan 8.380 nan 0.000 0.488 76 V N 2.161 122.099 119.914 0.040 0.000 2.656 76 V HA 0.439 4.533 4.120 -0.044 0.000 0.307 76 V C -1.293 174.866 176.094 0.108 0.000 1.051 76 V CA -0.747 61.538 62.300 -0.025 0.000 0.893 76 V CB 1.558 33.250 31.823 -0.218 0.000 0.999 76 V HN 0.575 nan 8.190 nan 0.000 0.426 77 F N 4.302 124.223 119.950 -0.048 0.000 2.445 77 F HA 0.622 5.123 4.527 -0.045 0.000 0.348 77 F C -0.142 175.649 175.800 -0.014 0.000 1.125 77 F CA -0.611 57.394 58.000 0.009 0.000 0.983 77 F CB 1.567 40.584 39.000 0.027 0.000 1.198 77 F HN 0.275 nan 8.300 nan 0.000 0.436 78 V N 7.314 127.060 119.914 -0.281 0.000 2.405 78 V HA 0.026 4.119 4.120 -0.044 0.000 0.264 78 V C -0.728 175.221 176.094 -0.242 0.000 1.048 78 V CA -0.195 62.009 62.300 -0.161 0.000 0.966 78 V CB 0.178 31.974 31.823 -0.045 0.000 1.015 78 V HN 0.668 nan 8.190 nan 0.000 0.477 79 Y N 7.443 127.667 120.300 -0.128 0.000 2.464 79 Y HA 0.430 4.954 4.550 -0.044 0.000 0.326 79 Y C -2.338 173.665 175.900 0.171 0.000 0.969 79 Y CA -2.802 55.311 58.100 0.022 0.000 1.270 79 Y CB 2.080 40.570 38.460 0.051 0.000 1.103 79 Y HN 0.534 nan 8.280 nan 0.000 0.491 80 P HA -0.016 nan 4.420 nan 0.000 0.263 80 P C -1.135 176.448 177.300 0.472 0.000 1.195 80 P CA 0.722 63.993 63.100 0.285 0.000 0.762 80 P CB 0.122 31.905 31.700 0.137 0.000 0.799 81 F N 3.186 123.293 119.950 0.261 0.000 2.809 81 F HA 0.457 4.952 4.527 -0.053 0.000 0.369 81 F C 1.136 176.998 175.800 0.104 0.000 1.225 81 F CA -0.504 57.632 58.000 0.226 0.000 1.201 81 F CB 0.419 39.562 39.000 0.237 0.000 1.527 81 F HN 0.326 nan 8.300 nan 0.000 0.565 82 A N 1.697 124.494 122.820 -0.038 0.000 1.892 82 A HA -0.260 4.033 4.320 -0.044 0.000 0.218 82 A C 1.406 178.892 177.584 -0.163 0.000 1.188 82 A CA 1.967 53.918 52.037 -0.144 0.000 0.631 82 A CB -0.891 17.901 19.000 -0.345 0.000 0.822 82 A HN 0.804 nan 8.150 nan 0.000 0.447 83 H N -1.179 117.875 119.070 -0.026 0.000 2.612 83 H HA 0.190 4.725 4.556 -0.035 0.000 0.285 83 H C 1.175 176.621 175.328 0.197 0.000 1.066 83 H CA 0.214 56.293 56.048 0.053 0.000 1.180 83 H CB -0.024 29.730 29.762 -0.013 0.000 1.312 83 H HN 0.357 nan 8.280 nan 0.000 0.606 84 L N -0.808 120.621 121.223 0.344 0.000 2.418 84 L HA 0.132 4.446 4.340 -0.044 0.000 0.218 84 L C 0.742 177.704 176.870 0.155 0.000 1.125 84 L CA 0.589 55.599 54.840 0.283 0.000 0.835 84 L CB 0.250 42.467 42.059 0.264 0.000 0.953 84 L HN 0.153 nan 8.230 nan 0.000 0.454 85 S N -2.946 112.826 115.700 0.120 0.000 2.632 85 S HA 0.469 4.912 4.470 -0.044 0.000 0.289 85 S C 0.629 175.263 174.600 0.056 0.000 1.115 85 S CA -0.184 58.061 58.200 0.074 0.000 0.889 85 S CB 1.831 65.064 63.200 0.055 0.000 1.116 85 S HN 0.050 nan 8.310 nan 0.000 0.486 86 S N 0.968 116.696 115.700 0.048 0.000 2.523 86 S HA 0.326 4.770 4.470 -0.044 0.000 0.217 86 S C 0.328 174.942 174.600 0.024 0.000 0.996 86 S CA 0.394 58.620 58.200 0.044 0.000 0.921 86 S CB 0.485 63.715 63.200 0.049 0.000 0.829 86 S HN 0.894 nan 8.310 nan 0.000 0.495 87 E N 1.659 121.870 120.200 0.018 0.000 2.489 87 E HA 0.596 4.919 4.350 -0.044 0.000 0.232 87 E C -0.510 176.094 176.600 0.006 0.000 0.990 87 E CA -0.436 55.971 56.400 0.012 0.000 0.768 87 E CB -0.003 29.707 29.700 0.016 0.000 1.270 87 E HN 0.379 nan 8.360 nan 0.000 0.423 88 L N 0.922 122.141 121.223 -0.007 0.000 2.375 88 L HA 0.766 5.079 4.340 -0.044 0.000 0.271 88 L C 0.996 177.866 176.870 0.000 0.000 1.107 88 L CA -0.959 53.873 54.840 -0.012 0.000 0.806 88 L CB 1.698 43.728 42.059 -0.048 0.000 1.146 88 L HN 0.614 nan 8.230 nan 0.000 0.447 89 A N 2.491 125.318 122.820 0.011 0.000 2.304 89 A HA 0.274 4.567 4.320 -0.044 0.000 0.271 89 A C -0.001 177.595 177.584 0.020 0.000 1.091 89 A CA -0.521 51.525 52.037 0.015 0.000 0.812 89 A CB 0.419 19.431 19.000 0.020 0.000 1.056 89 A HN 0.763 nan 8.150 nan 0.000 0.489 90 K N 1.474 121.883 120.400 0.014 0.000 2.524 90 K HA 0.049 4.342 4.320 -0.044 0.000 0.279 90 K C -1.803 174.822 176.600 0.042 0.000 0.993 90 K CA -0.792 55.505 56.287 0.016 0.000 1.030 90 K CB 0.400 32.902 32.500 0.004 0.000 0.891 90 K HN 0.315 nan 8.250 nan 0.000 0.488 91 P HA -0.265 nan 4.420 nan 0.000 0.216 91 P C 1.040 178.401 177.300 0.102 0.000 1.157 91 P CA 1.911 65.115 63.100 0.174 0.000 0.880 91 P CB 0.103 31.883 31.700 0.133 0.000 0.791 92 S N -1.331 114.377 115.700 0.014 0.000 2.383 92 S HA -0.135 4.309 4.470 -0.044 0.000 0.229 92 S C 1.986 176.519 174.600 -0.111 0.000 1.030 92 S CA 1.619 59.780 58.200 -0.065 0.000 1.002 92 S CB -1.742 61.432 63.200 -0.043 0.000 0.829 92 S HN -0.028 nan 8.310 nan 0.000 0.467 93 V N 2.358 122.234 119.914 -0.063 0.000 2.453 93 V HA -0.012 4.082 4.120 -0.044 0.000 0.247 93 V C 3.091 179.133 176.094 -0.087 0.000 1.048 93 V CA 1.354 63.615 62.300 -0.065 0.000 1.049 93 V CB -1.465 30.341 31.823 -0.029 0.000 0.672 93 V HN 0.650 nan 8.190 nan 0.000 0.457 94 A N 0.012 122.798 122.820 -0.056 0.000 1.877 94 A HA -0.285 4.008 4.320 -0.044 0.000 0.216 94 A C 2.190 179.605 177.584 -0.283 0.000 1.186 94 A CA 2.450 54.470 52.037 -0.029 0.000 0.620 94 A CB -0.588 18.537 19.000 0.209 0.000 0.822 94 A HN 0.466 nan 8.150 nan 0.000 0.443 95 M N 0.556 119.720 119.600 -0.727 0.000 2.073 95 M HA -0.202 4.251 4.480 -0.044 0.000 0.258 95 M C 1.614 177.627 176.300 -0.478 0.000 1.070 95 M CA 2.688 57.328 55.300 -1.100 0.000 1.103 95 M CB -0.721 31.225 32.600 -1.091 0.000 1.321 95 M HN 0.477 nan 8.290 nan 0.000 0.405 96 D N -0.388 119.831 120.400 -0.301 0.000 2.092 96 D HA -0.180 4.433 4.640 -0.044 0.000 0.193 96 D C 1.881 178.107 176.300 -0.124 0.000 0.994 96 D CA 2.118 56.014 54.000 -0.174 0.000 0.828 96 D CB -0.320 40.407 40.800 -0.121 0.000 0.963 96 D HN 0.581 nan 8.370 nan 0.000 0.450 97 I N -0.075 120.432 120.570 -0.105 0.000 2.286 97 I HA -0.234 3.910 4.170 -0.044 0.000 0.248 97 I C 2.355 178.446 176.117 -0.043 0.000 1.115 97 I CA 0.636 61.903 61.300 -0.055 0.000 1.392 97 I CB -0.198 37.784 38.000 -0.030 0.000 1.065 97 I HN 0.140 nan 8.210 nan 0.000 0.418 98 L N 0.287 121.468 121.223 -0.070 0.000 2.141 98 L HA -0.179 4.134 4.340 -0.044 0.000 0.209 98 L C 2.255 179.112 176.870 -0.023 0.000 1.094 98 L CA 0.968 55.789 54.840 -0.032 0.000 0.763 98 L CB -0.674 41.367 42.059 -0.030 0.000 0.908 98 L HN 0.316 nan 8.230 nan 0.000 0.437 99 N N 0.397 119.052 118.700 -0.075 0.000 2.142 99 N HA -0.122 4.591 4.740 -0.044 0.000 0.186 99 N C 1.927 177.456 175.510 0.032 0.000 1.023 99 N CA 1.112 54.138 53.050 -0.041 0.000 0.852 99 N CB -0.140 38.291 38.487 -0.092 0.000 0.998 99 N HN 0.332 nan 8.380 nan 0.000 0.424 100 R N 0.432 120.933 120.500 0.002 0.000 2.096 100 R HA -0.013 4.301 4.340 -0.044 0.000 0.235 100 R C 2.159 178.476 176.300 0.029 0.000 1.127 100 R CA 0.805 56.913 56.100 0.013 0.000 0.968 100 R CB -0.443 29.854 30.300 -0.006 0.000 0.861 100 R HN 0.038 nan 8.270 nan 0.000 0.440 101 V N 0.307 120.239 119.914 0.031 0.000 2.358 101 V HA -0.268 3.826 4.120 -0.044 0.000 0.246 101 V C 1.960 178.075 176.094 0.035 0.000 1.047 101 V CA 1.658 63.973 62.300 0.025 0.000 1.035 101 V CB -0.599 31.236 31.823 0.021 0.000 0.658 101 V HN 0.276 nan 8.190 nan 0.000 0.452 102 Y N 1.056 121.328 120.300 -0.046 0.000 2.097 102 Y HA -0.318 4.205 4.550 -0.045 0.000 0.282 102 Y C 2.715 178.602 175.900 -0.021 0.000 1.152 102 Y CA 2.189 60.260 58.100 -0.048 0.000 1.136 102 Y CB -0.281 38.137 38.460 -0.068 0.000 0.975 102 Y HN 0.289 nan 8.280 nan 0.000 0.498 103 Q N -0.609 119.275 119.800 0.141 0.000 2.096 103 Q HA -0.183 4.130 4.340 -0.044 0.000 0.204 103 Q C 2.492 178.480 176.000 -0.021 0.000 0.982 103 Q CA 1.408 57.250 55.803 0.065 0.000 0.850 103 Q CB -0.622 28.164 28.738 0.080 0.000 0.901 103 Q HN 0.675 nan 8.270 nan 0.000 0.422 104 G N 0.701 109.492 108.800 -0.014 0.000 2.402 104 G HA2 -0.198 3.736 3.960 -0.044 0.000 0.216 104 G HA3 -0.198 3.736 3.960 -0.044 0.000 0.216 104 G C 1.376 176.267 174.900 -0.015 0.000 1.162 104 G CA 0.440 45.533 45.100 -0.012 0.000 0.777 104 G HN 0.173 nan 8.290 nan 0.000 0.539 105 L N -0.116 121.077 121.223 -0.050 0.000 2.141 105 L HA 0.026 4.339 4.340 -0.044 0.000 0.209 105 L C 2.720 179.594 176.870 0.006 0.000 1.094 105 L CA 1.195 56.036 54.840 0.001 0.000 0.763 105 L CB -0.201 41.798 42.059 -0.100 0.000 0.908 105 L HN 0.157 nan 8.230 nan 0.000 0.437 106 K N 0.725 121.037 120.400 -0.148 0.000 2.057 106 K HA -0.226 4.067 4.320 -0.044 0.000 0.206 106 K C 1.988 178.554 176.600 -0.056 0.000 1.050 106 K CA 1.382 57.587 56.287 -0.136 0.000 0.935 106 K CB -0.051 32.328 32.500 -0.203 0.000 0.715 106 K HN 0.033 nan 8.250 nan 0.000 0.439 107 E N 0.183 120.359 120.200 -0.041 0.000 2.153 107 E HA -0.100 4.224 4.350 -0.044 0.000 0.194 107 E C 1.506 178.082 176.600 -0.040 0.000 0.988 107 E CA 1.004 57.386 56.400 -0.030 0.000 0.811 107 E CB 0.012 29.701 29.700 -0.017 0.000 0.746 107 E HN 0.114 nan 8.360 nan 0.000 0.466 108 R N -0.914 119.576 120.500 -0.018 0.000 2.285 108 R HA 0.052 4.366 4.340 -0.044 0.000 0.213 108 R C 1.395 177.550 176.300 -0.241 0.000 1.068 108 R CA 0.927 56.993 56.100 -0.058 0.000 1.004 108 R CB -0.368 30.000 30.300 0.112 0.000 0.873 108 R HN 0.362 nan 8.270 nan 0.000 0.467 109 G N -0.432 108.254 108.800 -0.189 0.000 2.179 109 G HA2 -0.243 3.691 3.960 -0.044 0.000 0.220 109 G HA3 -0.243 3.691 3.960 -0.044 0.000 0.220 109 G C 0.026 174.754 174.900 -0.287 0.000 0.990 109 G CA -0.343 44.607 45.100 -0.249 0.000 0.646 109 G HN 0.193 nan 8.290 nan 0.000 0.517 110 F N 0.795 120.710 119.950 -0.058 0.000 2.378 110 F HA 0.560 5.061 4.527 -0.043 0.000 0.319 110 F C 0.818 176.587 175.800 -0.052 0.000 1.155 110 F CA -0.751 57.218 58.000 -0.050 0.000 1.157 110 F CB 0.671 39.634 39.000 -0.062 0.000 1.252 110 F HN 0.055 nan 8.300 nan 0.000 0.550 111 N N 1.069 119.889 118.700 0.200 0.000 2.437 111 N HA 0.325 5.038 4.740 -0.044 0.000 0.243 111 N C -1.563 174.013 175.510 0.110 0.000 1.041 111 N CA -0.117 53.004 53.050 0.118 0.000 0.940 111 N CB 0.419 38.976 38.487 0.116 0.000 1.133 111 N HN 0.287 nan 8.380 nan 0.000 0.506 112 V N 2.018 121.953 119.914 0.035 0.000 2.435 112 V HA 0.808 4.901 4.120 -0.044 0.000 0.290 112 V C 1.044 177.225 176.094 0.145 0.000 1.030 112 V CA -0.745 61.536 62.300 -0.031 0.000 0.881 112 V CB 1.174 32.752 31.823 -0.409 0.000 0.983 112 V HN 0.700 nan 8.190 nan 0.000 0.445 113 G N 3.411 112.341 108.800 0.217 0.000 2.630 113 G HA2 0.871 4.805 3.960 -0.044 0.000 0.296 113 G HA3 0.871 4.805 3.960 -0.044 0.000 0.296 113 G C -1.123 173.659 174.900 -0.196 0.000 1.285 113 G CA -0.828 44.426 45.100 0.256 0.000 0.958 113 G HN 0.867 nan 8.290 nan 0.000 0.479 114 K N -1.631 118.467 120.400 -0.503 0.000 2.579 114 K HA 0.753 5.046 4.320 -0.044 0.000 0.284 114 K C -1.143 175.000 176.600 -0.761 0.000 0.990 114 K CA -0.938 54.786 56.287 -0.938 0.000 0.880 114 K CB 1.845 34.070 32.500 -0.458 0.000 1.488 114 K HN 0.858 nan 8.250 nan 0.000 0.425 115 A N 1.921 124.261 122.820 -0.800 0.000 2.305 115 A HA 0.578 4.872 4.320 -0.044 0.000 0.322 115 A C -2.382 174.902 177.584 -0.500 0.000 1.187 115 A CA -1.885 49.697 52.037 -0.758 0.000 0.825 115 A CB 0.223 18.562 19.000 -1.101 0.000 1.164 115 A HN 0.612 nan 8.150 nan 0.000 0.498 116 P HA 0.025 nan 4.420 nan 0.000 0.265 116 P C -0.682 176.663 177.300 0.074 0.000 1.193 116 P CA 0.349 63.392 63.100 -0.094 0.000 0.765 116 P CB 0.261 31.895 31.700 -0.110 0.000 0.823 117 F N 2.447 122.389 119.950 -0.012 0.000 2.412 117 F HA 0.446 4.949 4.527 -0.039 0.000 0.348 117 F C 1.378 177.108 175.800 -0.115 0.000 1.102 117 F CA 1.388 59.353 58.000 -0.057 0.000 1.196 117 F CB 0.518 39.463 39.000 -0.093 0.000 1.144 117 F HN 0.689 nan 8.300 nan 0.000 0.541 118 G N 3.318 111.623 108.800 -0.825 0.000 2.144 118 G HA2 -0.277 3.657 3.960 -0.044 0.000 0.218 118 G HA3 -0.277 3.657 3.960 -0.044 0.000 0.218 118 G C -0.749 173.688 174.900 -0.771 0.000 0.988 118 G CA -0.047 44.587 45.100 -0.777 0.000 0.659 118 G HN 0.691 nan 8.290 nan 0.000 0.522 119 Y N -1.332 118.755 120.300 -0.356 0.000 2.598 119 Y HA 0.732 5.253 4.550 -0.047 0.000 0.340 119 Y C -0.000 175.732 175.900 -0.279 0.000 1.038 119 Y CA -1.510 56.440 58.100 -0.250 0.000 1.100 119 Y CB 1.098 39.495 38.460 -0.105 0.000 1.281 119 Y HN 0.055 nan 8.280 nan 0.000 0.488 120 Y N 1.407 121.802 120.300 0.157 0.000 2.326 120 Y HA 0.471 5.000 4.550 -0.035 0.000 0.337 120 Y C -0.362 175.636 175.900 0.162 0.000 1.023 120 Y CA -1.050 57.115 58.100 0.109 0.000 1.143 120 Y CB 1.093 39.597 38.460 0.072 0.000 1.183 120 Y HN 0.276 nan 8.280 nan 0.000 0.485 121 K N 2.291 122.908 120.400 0.361 0.000 2.427 121 K HA 0.811 5.105 4.320 -0.044 0.000 0.252 121 K C -0.908 175.952 176.600 0.432 0.000 0.931 121 K CA -1.034 55.475 56.287 0.370 0.000 0.793 121 K CB 2.354 35.070 32.500 0.360 0.000 1.211 121 K HN 0.657 nan 8.250 nan 0.000 0.426 122 A N 2.324 125.352 122.820 0.347 0.000 2.286 122 A HA 0.805 5.098 4.320 -0.044 0.000 0.286 122 A C -0.685 177.165 177.584 0.442 0.000 1.097 122 A CA -0.256 51.934 52.037 0.256 0.000 0.821 122 A CB -0.001 19.079 19.000 0.133 0.000 1.076 122 A HN 0.681 nan 8.150 nan 0.000 0.490 123 F N -1.636 118.471 119.950 0.261 0.000 2.693 123 F HA 0.732 5.251 4.527 -0.012 0.000 0.309 123 F C -1.079 174.847 175.800 0.209 0.000 1.129 123 F CA -1.100 57.082 58.000 0.303 0.000 0.948 123 F CB 1.350 40.614 39.000 0.440 0.000 1.315 123 F HN 0.463 nan 8.300 nan 0.000 0.447 124 K N 2.996 123.668 120.400 0.454 0.000 2.378 124 K HA 0.787 5.080 4.320 -0.044 0.000 0.252 124 K C -1.669 175.225 176.600 0.490 0.000 0.931 124 K CA -0.826 55.666 56.287 0.343 0.000 0.794 124 K CB 2.991 35.659 32.500 0.281 0.000 1.181 124 K HN 0.841 nan 8.250 nan 0.000 0.425 125 I N 0.113 120.883 120.570 0.333 0.000 2.913 125 I HA 0.296 4.439 4.170 -0.044 0.000 0.302 125 I C -1.477 174.517 176.117 -0.205 0.000 1.246 125 I CA -0.394 60.954 61.300 0.079 0.000 1.010 125 I CB 2.429 40.566 38.000 0.229 0.000 1.259 125 I HN 0.558 nan 8.210 nan 0.000 0.434 126 S N 5.918 121.281 115.700 -0.561 0.000 2.664 126 S HA 0.287 4.730 4.470 -0.044 0.000 0.262 126 S C -0.812 173.586 174.600 -0.337 0.000 1.229 126 S CA -0.496 57.417 58.200 -0.479 0.000 1.151 126 S CB 0.413 63.155 63.200 -0.764 0.000 1.054 126 S HN 0.727 nan 8.310 nan 0.000 0.483 127 C N 5.760 124.941 119.300 -0.198 0.000 2.629 127 C HA 0.344 4.778 4.460 -0.044 0.000 0.410 127 C C 1.684 176.535 174.990 -0.232 0.000 1.339 127 C CA 0.001 58.915 59.018 -0.173 0.000 1.810 127 C CB -0.769 26.913 27.740 -0.097 0.000 2.549 127 C HN 1.037 nan 8.230 nan 0.000 0.589 128 K N 3.375 123.580 120.400 -0.326 0.000 2.280 128 K HA 0.056 4.350 4.320 -0.044 0.000 0.202 128 K C 1.720 177.983 176.600 -0.561 0.000 1.047 128 K CA 1.106 57.090 56.287 -0.506 0.000 0.942 128 K CB -0.167 31.884 32.500 -0.747 0.000 0.739 128 K HN 1.175 nan 8.250 nan 0.000 0.457 129 G N 1.685 110.279 108.800 -0.344 0.000 2.184 129 G HA2 -0.244 3.689 3.960 -0.044 0.000 0.264 129 G HA3 -0.244 3.689 3.960 -0.044 0.000 0.264 129 G C -0.038 174.793 174.900 -0.115 0.000 0.975 129 G CA 0.266 45.246 45.100 -0.199 0.000 0.642 129 G HN 0.325 nan 8.290 nan 0.000 0.536 130 H N 0.410 119.483 119.070 0.004 0.000 2.730 130 H HA 0.220 4.751 4.556 -0.042 0.000 0.376 130 H C -0.885 174.459 175.328 0.027 0.000 1.299 130 H CA -1.005 55.056 56.048 0.022 0.000 1.447 130 H CB -0.213 29.578 29.762 0.049 0.000 1.493 130 H HN 0.030 nan 8.280 nan 0.000 0.619 131 P HA -0.118 nan 4.420 nan 0.000 0.217 131 P C 0.904 178.250 177.300 0.076 0.000 1.148 131 P CA 1.416 64.568 63.100 0.087 0.000 0.834 131 P CB 0.267 32.004 31.700 0.062 0.000 0.783 132 L N -2.680 118.603 121.223 0.101 0.000 2.910 132 L HA 0.331 4.644 4.340 -0.044 0.000 0.252 132 L C 1.769 178.693 176.870 0.091 0.000 1.195 132 L CA -0.127 54.757 54.840 0.072 0.000 1.003 132 L CB -0.222 41.867 42.059 0.049 0.000 1.328 132 L HN -0.115 nan 8.230 nan 0.000 0.540 133 A N 0.117 123.007 122.820 0.117 0.000 2.119 133 A HA -0.007 4.286 4.320 -0.044 0.000 0.217 133 A C 0.668 178.287 177.584 0.058 0.000 1.153 133 A CA 0.870 52.974 52.037 0.112 0.000 0.692 133 A CB -0.059 18.952 19.000 0.018 0.000 0.799 133 A HN 0.450 nan 8.150 nan 0.000 0.458 134 E N -0.568 119.654 120.200 0.036 0.000 2.265 134 E HA 0.669 4.993 4.350 -0.044 0.000 0.262 134 E C -1.587 175.023 176.600 0.016 0.000 0.889 134 E CA -0.320 56.092 56.400 0.021 0.000 0.789 134 E CB 1.794 31.498 29.700 0.008 0.000 1.221 134 E HN 0.263 nan 8.360 nan 0.000 0.414 135 L N 1.169 122.399 121.223 0.012 0.000 2.424 135 L HA 0.577 4.891 4.340 -0.044 0.000 0.258 135 L C -0.636 176.237 176.870 0.005 0.000 0.995 135 L CA -0.971 53.872 54.840 0.006 0.000 0.821 135 L CB 2.430 44.489 42.059 0.000 0.000 1.383 135 L HN 0.399 nan 8.230 nan 0.000 0.410 136 S N 1.340 117.042 115.700 0.005 0.000 2.503 136 S HA 0.748 5.191 4.470 -0.044 0.000 0.301 136 S C -1.099 173.505 174.600 0.006 0.000 1.087 136 S CA -0.700 57.505 58.200 0.007 0.000 1.042 136 S CB 1.190 64.395 63.200 0.007 0.000 1.043 136 S HN 0.512 nan 8.310 nan 0.000 0.489 137 R N 2.423 122.928 120.500 0.009 0.000 2.574 137 R HA 0.456 4.770 4.340 -0.044 0.000 0.288 137 R C -1.336 174.972 176.300 0.014 0.000 1.004 137 R CA -0.578 55.527 56.100 0.008 0.000 0.895 137 R CB 1.695 31.996 30.300 0.002 0.000 1.191 137 R HN 0.663 nan 8.270 nan 0.000 0.444 138 T N 3.852 118.414 114.554 0.013 0.000 2.786 138 T HA 0.600 4.924 4.350 -0.044 0.000 0.283 138 T C 0.203 174.911 174.700 0.014 0.000 0.992 138 T CA -0.416 61.694 62.100 0.017 0.000 0.954 138 T CB 0.995 69.873 68.868 0.016 0.000 0.934 138 T HN 0.344 nan 8.240 nan 0.000 0.440 139 I N 4.113 124.692 120.570 0.016 0.000 2.439 139 I HA 0.614 4.757 4.170 -0.044 0.000 0.285 139 I C -0.279 175.846 176.117 0.013 0.000 1.021 139 I CA -1.114 60.194 61.300 0.013 0.000 1.091 139 I CB 1.647 39.654 38.000 0.012 0.000 1.242 139 I HN 0.395 nan 8.210 nan 0.000 0.439 140 V N 3.552 123.472 119.914 0.011 0.000 3.078 140 V HA 0.708 4.802 4.120 -0.044 0.000 0.311 140 V C -2.916 173.182 176.094 0.007 0.000 1.138 140 V CA -2.700 59.606 62.300 0.010 0.000 1.007 140 V CB 1.873 33.703 31.823 0.011 0.000 1.045 140 V HN 0.374 nan 8.190 nan 0.000 0.432 141 P HA 0.138 nan 4.420 nan 0.000 0.268 141 P C 0.712 178.014 177.300 0.004 0.000 1.204 141 P CA 0.203 63.306 63.100 0.004 0.000 0.768 141 P CB 0.591 32.292 31.700 0.003 0.000 0.842 142 E N 3.973 124.175 120.200 0.003 0.000 2.160 142 E HA -0.249 4.075 4.350 -0.044 0.000 0.195 142 E C 1.277 177.879 176.600 0.003 0.000 0.991 142 E CA 1.615 58.017 56.400 0.003 0.000 0.810 142 E CB 0.046 29.747 29.700 0.002 0.000 0.742 142 E HN 0.648 nan 8.360 nan 0.000 0.466 143 E N -0.476 119.726 120.200 0.003 0.000 2.338 143 E HA -0.069 4.255 4.350 -0.044 0.000 0.197 143 E C 1.386 177.988 176.600 0.003 0.000 1.007 143 E CA 0.990 57.392 56.400 0.002 0.000 0.849 143 E CB -0.062 29.639 29.700 0.002 0.000 0.774 143 E HN 0.195 nan 8.360 nan 0.000 0.506 144 A N 0.849 123.672 122.820 0.004 0.000 2.430 144 A HA 0.269 4.562 4.320 -0.044 0.000 0.243 144 A C 0.545 178.133 177.584 0.005 0.000 1.254 144 A CA -0.414 51.626 52.037 0.005 0.000 0.914 144 A CB 0.445 19.448 19.000 0.005 0.000 0.998 144 A HN 0.002 nan 8.150 nan 0.000 0.515 145 R N -0.307 120.196 120.500 0.005 0.000 2.660 145 R HA 0.057 4.371 4.340 -0.044 0.000 0.249 145 R C -1.404 174.899 176.300 0.005 0.000 1.018 145 R CA -0.197 55.906 56.100 0.005 0.000 0.824 145 R CB -0.411 29.893 30.300 0.007 0.000 1.444 145 R HN 0.035 nan 8.270 nan 0.000 0.327 146 V N 2.837 122.754 119.914 0.004 0.000 2.568 146 V HA 0.090 4.184 4.120 -0.044 0.000 0.270 146 V C 1.089 177.186 176.094 0.004 0.000 0.963 146 V CA 1.556 63.858 62.300 0.004 0.000 1.161 146 V CB -0.212 31.613 31.823 0.003 0.000 0.969 146 V HN 0.695 nan 8.190 nan 0.000 0.464 147 E N 0.000 120.202 120.200 0.004 0.000 2.725 147 E HA 0.000 4.324 4.350 -0.044 0.000 0.291 147 E CA 0.000 56.403 56.400 0.004 0.000 0.976 147 E CB 0.000 29.703 29.700 0.005 0.000 0.812 147 E HN 0.000 nan 8.360 nan 0.000 0.440