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_B DATA FIRST_RESID 1 DATA SEQUENCE MRVLLIHSDY IEYEVKDKAL KNPEPISEDM KRGRMEEVLV AFISVEKVDE DATA SEQUENCE KNPEEVSLKA IEEISKVAEQ VKAENVFVYP FAHLSSELAK PSVAMDILNR DATA SEQUENCE VYQGLKERGF NVGKAPFGYY KAFKISCKGH PLAELSRTIV PEE 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 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.622 32.600 0.037 0.000 1.302 2 R N 2.798 123.335 120.500 0.061 0.000 2.534 2 R HA 0.809 4.312 4.340 -1.395 0.000 0.301 2 R C -1.552 174.795 176.300 0.078 0.000 0.961 2 R CA -0.886 55.252 56.100 0.064 0.000 0.871 2 R CB 2.538 32.881 30.300 0.072 0.000 1.170 2 R HN 0.478 nan 8.270 nan 0.000 0.446 3 V N 4.223 124.173 119.914 0.061 0.000 2.540 3 V HA 0.392 3.675 4.120 -1.395 0.000 0.302 3 V C -0.944 175.183 176.094 0.054 0.000 1.035 3 V CA -0.925 61.413 62.300 0.064 0.000 0.873 3 V CB 1.973 33.821 31.823 0.041 0.000 0.992 3 V HN 0.494 nan 8.190 nan 0.000 0.428 4 L N 6.357 127.625 121.223 0.074 0.000 2.319 4 L HA 0.638 4.141 4.340 -1.395 0.000 0.281 4 L C -0.925 176.007 176.870 0.104 0.000 1.005 4 L CA 0.010 54.886 54.840 0.059 0.000 0.828 4 L CB 1.227 43.280 42.059 -0.011 0.000 1.227 4 L HN 0.567 nan 8.230 nan 0.000 0.415 5 L N 6.443 127.698 121.223 0.055 0.000 2.272 5 L HA 0.533 4.036 4.340 -1.395 0.000 0.289 5 L C -0.722 176.178 176.870 0.051 0.000 1.032 5 L CA -0.422 54.438 54.840 0.034 0.000 0.810 5 L CB 1.335 43.392 42.059 -0.002 0.000 1.205 5 L HN 0.441 nan 8.230 nan 0.000 0.422 6 I N 2.846 123.455 120.570 0.065 0.000 2.411 6 I HA 0.203 3.536 4.170 -1.395 0.000 0.284 6 I C -0.139 176.026 176.117 0.079 0.000 1.012 6 I CA -0.626 60.717 61.300 0.073 0.000 1.119 6 I CB 1.147 39.218 38.000 0.119 0.000 1.261 6 I HN 0.520 nan 8.210 nan 0.000 0.448 7 H N 5.514 124.558 119.070 -0.043 0.000 2.878 7 H HA 0.453 5.008 4.556 -0.001 0.000 0.290 7 H C -0.603 174.671 175.328 -0.089 0.000 1.065 7 H CA 0.112 56.128 56.048 -0.053 0.000 1.477 7 H CB 0.669 30.412 29.762 -0.032 0.000 1.484 7 H HN 0.543 nan 8.280 nan 0.000 0.504 8 S N 3.580 119.191 115.700 -0.149 0.000 2.599 8 S HA 0.172 3.805 4.470 -1.395 0.000 0.294 8 S C 0.576 174.999 174.600 -0.294 0.000 1.094 8 S CA -0.908 57.137 58.200 -0.258 0.000 0.931 8 S CB 1.654 64.738 63.200 -0.193 0.000 1.093 8 S HN 0.685 nan 8.310 nan 0.000 0.488 9 D N 0.095 120.300 120.400 -0.325 0.000 2.183 9 D HA 0.069 3.872 4.640 -1.395 0.000 0.203 9 D C -0.017 176.261 176.300 -0.038 0.000 0.969 9 D CA 1.669 55.555 54.000 -0.190 0.000 0.842 9 D CB 0.102 40.802 40.800 -0.167 0.000 0.957 9 D HN 0.663 nan 8.370 nan 0.000 0.484 10 Y N -1.366 118.900 120.300 -0.057 0.000 2.702 10 Y HA 0.544 4.267 4.550 -1.378 0.000 0.336 10 Y C -1.910 173.960 175.900 -0.050 0.000 1.203 10 Y CA -1.745 56.326 58.100 -0.049 0.000 1.072 10 Y CB 0.854 39.293 38.460 -0.036 0.000 1.327 10 Y HN -0.238 nan 8.280 nan 0.000 0.456 11 I N 1.537 122.222 120.570 0.191 0.000 2.607 11 I HA 0.650 3.983 4.170 -1.395 0.000 0.290 11 I C -1.638 174.523 176.117 0.073 0.000 1.129 11 I CA -0.637 60.710 61.300 0.078 0.000 1.042 11 I CB 2.123 39.983 38.000 -0.234 0.000 1.242 11 I HN 0.874 nan 8.210 nan 0.000 0.421 12 E N 6.273 126.594 120.200 0.202 0.000 2.314 12 E HA 0.547 4.060 4.350 -1.395 0.000 0.272 12 E C -2.085 174.695 176.600 0.300 0.000 0.884 12 E CA -0.620 55.853 56.400 0.122 0.000 0.753 12 E CB 1.959 31.689 29.700 0.050 0.000 1.213 12 E HN 0.540 nan 8.360 nan 0.000 0.432 13 Y N 0.688 121.091 120.300 0.171 0.000 2.609 13 Y HA 0.673 4.382 4.550 -1.401 0.000 0.342 13 Y C -1.288 174.708 175.900 0.160 0.000 1.058 13 Y CA -1.089 57.172 58.100 0.267 0.000 1.055 13 Y CB 1.717 40.371 38.460 0.324 0.000 1.292 13 Y HN 0.430 nan 8.280 nan 0.000 0.476 14 E N 2.121 122.542 120.200 0.369 0.000 2.317 14 E HA 0.439 3.952 4.350 -1.395 0.000 0.270 14 E C -1.889 174.871 176.600 0.268 0.000 0.899 14 E CA -0.711 55.804 56.400 0.192 0.000 0.814 14 E CB 2.227 31.991 29.700 0.105 0.000 1.296 14 E HN 0.731 nan 8.360 nan 0.000 0.404 15 V N 5.450 125.498 119.914 0.224 0.000 2.637 15 V HA 0.026 3.309 4.120 -1.395 0.000 0.296 15 V C 1.169 177.341 176.094 0.131 0.000 1.046 15 V CA 0.160 62.548 62.300 0.147 0.000 1.066 15 V CB 1.157 32.946 31.823 -0.057 0.000 0.968 15 V HN 0.679 nan 8.190 nan 0.000 0.483 16 K N 2.820 123.333 120.400 0.188 0.000 2.107 16 K HA 0.207 3.690 4.320 -1.395 0.000 0.211 16 K C 0.317 177.030 176.600 0.188 0.000 1.024 16 K CA 0.818 57.207 56.287 0.171 0.000 0.953 16 K CB 0.143 32.758 32.500 0.192 0.000 0.831 16 K HN 0.986 nan 8.250 nan 0.000 0.454 17 D N -0.203 120.369 120.400 0.287 0.000 2.692 17 D HA 0.041 3.844 4.640 -1.395 0.000 0.290 17 D C -1.004 175.511 176.300 0.358 0.000 1.281 17 D CA -0.631 53.549 54.000 0.300 0.000 0.804 17 D CB 1.264 42.196 40.800 0.220 0.000 1.331 17 D HN -0.000 nan 8.370 nan 0.000 0.432 18 K N -1.020 119.514 120.400 0.224 0.000 2.414 18 K HA 0.496 3.979 4.320 -1.395 0.000 0.272 18 K C 0.208 176.678 176.600 -0.218 0.000 0.993 18 K CA -0.156 56.046 56.287 -0.142 0.000 0.964 18 K CB 1.114 33.471 32.500 -0.238 0.000 0.925 18 K HN 0.425 nan 8.250 nan 0.000 0.487 19 A N 3.082 125.572 122.820 -0.550 0.000 2.390 19 A HA 0.210 3.693 4.320 -1.395 0.000 0.232 19 A C -0.136 177.203 177.584 -0.408 0.000 1.233 19 A CA -0.191 51.360 52.037 -0.810 0.000 0.907 19 A CB -0.324 17.830 19.000 -1.410 0.000 0.967 19 A HN 0.642 nan 8.150 nan 0.000 0.512 20 L N -5.779 115.249 121.223 -0.325 0.000 2.491 20 L HA 0.562 4.065 4.340 -1.395 0.000 0.254 20 L C 0.519 177.296 176.870 -0.155 0.000 1.048 20 L CA -0.961 53.757 54.840 -0.203 0.000 0.855 20 L CB 0.513 42.449 42.059 -0.206 0.000 1.466 20 L HN -0.094 nan 8.230 nan 0.000 0.409 21 K N -0.219 120.126 120.400 -0.091 0.000 2.009 21 K HA 0.020 3.504 4.320 -1.395 0.000 0.210 21 K C -0.095 176.464 176.600 -0.068 0.000 1.049 21 K CA 1.857 58.106 56.287 -0.062 0.000 0.929 21 K CB -0.170 32.309 32.500 -0.035 0.000 0.714 21 K HN 0.602 nan 8.250 nan 0.000 0.440 22 N N 1.744 120.407 118.700 -0.062 0.000 2.898 22 N HA 0.210 4.113 4.740 -1.395 0.000 0.245 22 N C -2.524 172.956 175.510 -0.050 0.000 1.185 22 N CA -0.892 52.131 53.050 -0.045 0.000 0.879 22 N CB 1.323 39.801 38.487 -0.016 0.000 1.157 22 N HN 0.166 nan 8.380 nan 0.000 0.503 23 P HA 0.137 nan 4.420 nan 0.000 0.282 23 P C -0.195 177.102 177.300 -0.005 0.000 1.287 23 P CA -0.388 62.591 63.100 -0.203 0.000 0.792 23 P CB 1.502 32.741 31.700 -0.768 0.000 1.163 24 E N 0.790 121.065 120.200 0.125 0.000 2.366 24 E HA 0.111 3.624 4.350 -1.395 0.000 0.266 24 E C -1.959 174.767 176.600 0.211 0.000 1.015 24 E CA -1.605 54.899 56.400 0.174 0.000 0.906 24 E CB -0.202 29.628 29.700 0.217 0.000 0.979 24 E HN 0.200 nan 8.360 nan 0.000 0.443 25 P HA 0.051 nan 4.420 nan 0.000 0.268 25 P C -0.827 176.545 177.300 0.119 0.000 1.204 25 P CA 0.426 63.600 63.100 0.123 0.000 0.768 25 P CB 0.287 32.028 31.700 0.069 0.000 0.842 26 I N -1.179 119.458 120.570 0.112 0.000 2.828 26 I HA 0.656 3.989 4.170 -1.395 0.000 0.302 26 I C -0.276 175.857 176.117 0.026 0.000 1.101 26 I CA -1.061 60.266 61.300 0.045 0.000 1.031 26 I CB 2.517 40.493 38.000 -0.040 0.000 1.231 26 I HN 0.213 nan 8.210 nan 0.000 0.427 27 S N 1.806 117.514 115.700 0.014 0.000 2.693 27 S HA 0.320 3.953 4.470 -1.395 0.000 0.276 27 S C 0.751 175.351 174.600 -0.001 0.000 1.192 27 S CA -0.272 57.935 58.200 0.012 0.000 0.994 27 S CB 1.921 65.131 63.200 0.016 0.000 1.012 27 S HN 0.817 nan 8.310 nan 0.000 0.550 28 E N 1.562 121.762 120.200 0.001 0.000 2.070 28 E HA -0.234 3.279 4.350 -1.395 0.000 0.197 28 E C 1.593 178.185 176.600 -0.013 0.000 1.004 28 E CA 2.182 58.578 56.400 -0.007 0.000 0.805 28 E CB -0.527 29.171 29.700 -0.002 0.000 0.744 28 E HN 0.806 nan 8.360 nan 0.000 0.451 29 D N -0.188 120.209 120.400 -0.005 0.000 2.221 29 D HA -0.229 3.575 4.640 -1.395 0.000 0.204 29 D C 1.706 178.005 176.300 -0.002 0.000 0.982 29 D CA 1.063 55.059 54.000 -0.007 0.000 0.857 29 D CB -0.401 40.401 40.800 0.004 0.000 0.934 29 D HN 0.368 nan 8.370 nan 0.000 0.475 30 M N -0.052 119.555 119.600 0.013 0.000 2.630 30 M HA 0.028 3.671 4.480 -1.395 0.000 0.254 30 M C 1.838 178.181 176.300 0.071 0.000 1.092 30 M CA 0.586 55.917 55.300 0.051 0.000 1.087 30 M CB 0.052 32.667 32.600 0.024 0.000 1.453 30 M HN -0.116 nan 8.290 nan 0.000 0.509 31 K N 0.256 120.654 120.400 -0.004 0.000 2.365 31 K HA 0.031 3.514 4.320 -1.395 0.000 0.199 31 K C 0.308 176.899 176.600 -0.014 0.000 1.045 31 K CA 0.672 56.953 56.287 -0.011 0.000 0.962 31 K CB 0.277 32.751 32.500 -0.043 0.000 0.759 31 K HN 0.335 nan 8.250 nan 0.000 0.469 32 R N -1.155 119.240 120.500 -0.176 0.000 2.836 32 R HA 0.533 4.036 4.340 -1.395 0.000 0.269 32 R C -0.746 175.108 176.300 -0.744 0.000 1.010 32 R CA -0.821 54.972 56.100 -0.511 0.000 0.930 32 R CB 2.395 32.537 30.300 -0.263 0.000 1.218 32 R HN 0.103 nan 8.270 nan 0.000 0.473 33 G N 0.486 108.664 108.800 -1.036 0.000 2.579 33 G HA2 0.524 3.647 3.960 -1.395 0.000 0.292 33 G HA3 0.524 3.647 3.960 -1.395 0.000 0.292 33 G C -1.929 172.787 174.900 -0.306 0.000 1.484 33 G CA -0.614 44.173 45.100 -0.523 0.000 0.813 33 G HN 0.464 nan 8.290 nan 0.000 0.515 34 R N -0.014 120.432 120.500 -0.090 0.000 2.629 34 R HA 0.738 4.241 4.340 -1.395 0.000 0.266 34 R C -1.806 174.484 176.300 -0.016 0.000 1.051 34 R CA -0.832 55.221 56.100 -0.077 0.000 0.895 34 R CB 2.054 32.307 30.300 -0.079 0.000 1.246 34 R HN 0.721 nan 8.270 nan 0.000 0.459 35 M N 2.247 121.826 119.600 -0.036 0.000 2.470 35 M HA 0.404 4.048 4.480 -1.395 0.000 0.285 35 M C -1.685 174.647 176.300 0.055 0.000 1.213 35 M CA -0.451 54.870 55.300 0.034 0.000 0.901 35 M CB 2.594 35.239 32.600 0.074 0.000 1.718 35 M HN 0.663 nan 8.290 nan 0.000 0.469 36 E N 1.602 121.849 120.200 0.079 0.000 2.281 36 E HA 0.359 3.872 4.350 -1.395 0.000 0.262 36 E C -0.947 175.698 176.600 0.075 0.000 0.933 36 E CA -0.838 55.616 56.400 0.090 0.000 0.809 36 E CB 1.117 30.871 29.700 0.089 0.000 1.242 36 E HN 0.599 nan 8.360 nan 0.000 0.418 37 E N 0.103 120.331 120.200 0.047 0.000 2.197 37 E HA -0.178 3.335 4.350 -1.395 0.000 0.184 37 E C -1.139 175.528 176.600 0.111 0.000 1.439 37 E CA 0.616 57.044 56.400 0.047 0.000 0.688 37 E CB -1.260 28.486 29.700 0.076 0.000 1.090 37 E HN 0.277 nan 8.360 nan 0.000 0.341 38 V N 1.196 121.166 119.914 0.093 0.000 2.789 38 V HA 0.530 3.813 4.120 -1.395 0.000 0.311 38 V C -0.884 175.312 176.094 0.171 0.000 1.073 38 V CA -1.183 61.195 62.300 0.130 0.000 0.921 38 V CB 2.118 33.998 31.823 0.094 0.000 1.009 38 V HN 0.292 nan 8.190 nan 0.000 0.426 39 L N 7.251 128.548 121.223 0.124 0.000 2.268 39 L HA 0.553 4.056 4.340 -1.395 0.000 0.289 39 L C -0.433 176.441 176.870 0.007 0.000 1.064 39 L CA 0.353 55.230 54.840 0.062 0.000 0.824 39 L CB 1.064 43.073 42.059 -0.083 0.000 1.202 39 L HN 0.529 nan 8.230 nan 0.000 0.433 40 V N 5.351 125.248 119.914 -0.029 0.000 2.461 40 V HA 0.591 3.874 4.120 -1.395 0.000 0.275 40 V C 0.631 176.586 176.094 -0.232 0.000 1.047 40 V CA -0.237 61.971 62.300 -0.153 0.000 0.955 40 V CB 0.940 32.557 31.823 -0.343 0.000 0.988 40 V HN 0.918 nan 8.190 nan 0.000 0.471 41 A N 5.960 128.647 122.820 -0.221 0.000 2.394 41 A HA 0.718 4.201 4.320 -1.395 0.000 0.333 41 A C -0.678 176.795 177.584 -0.186 0.000 1.397 41 A CA -0.385 51.561 52.037 -0.151 0.000 0.884 41 A CB -0.158 18.798 19.000 -0.072 0.000 1.147 41 A HN 0.606 nan 8.150 nan 0.000 0.505 42 F N 2.299 122.211 119.950 -0.064 0.000 2.445 42 F HA 0.475 4.165 4.527 -1.396 0.000 0.359 42 F C 0.376 176.189 175.800 0.021 0.000 1.101 42 F CA 0.075 58.021 58.000 -0.090 0.000 1.177 42 F CB 0.851 39.552 39.000 -0.498 0.000 1.110 42 F HN 0.347 nan 8.300 nan 0.000 0.522 43 I N 2.367 123.108 120.570 0.286 0.000 2.498 43 I HA 0.271 3.604 4.170 -1.395 0.000 0.290 43 I C -0.507 175.758 176.117 0.247 0.000 1.032 43 I CA -0.628 60.799 61.300 0.211 0.000 1.073 43 I CB 2.171 40.249 38.000 0.130 0.000 1.251 43 I HN 0.414 nan 8.210 nan 0.000 0.426 44 S N 5.710 121.528 115.700 0.196 0.000 2.530 44 S HA 0.528 4.162 4.470 -1.395 0.000 0.322 44 S C -0.651 174.013 174.600 0.106 0.000 1.085 44 S CA -0.527 57.769 58.200 0.160 0.000 1.096 44 S CB 0.911 64.203 63.200 0.153 0.000 0.988 44 S HN 0.311 nan 8.310 nan 0.000 0.466 45 V N 5.953 125.925 119.914 0.097 0.000 2.488 45 V HA 0.335 3.618 4.120 -1.395 0.000 0.277 45 V C 0.433 176.556 176.094 0.048 0.000 1.046 45 V CA -0.305 62.035 62.300 0.067 0.000 0.986 45 V CB 0.830 32.692 31.823 0.064 0.000 0.989 45 V HN 0.847 nan 8.190 nan 0.000 0.475 46 E N 2.948 123.170 120.200 0.036 0.000 2.250 46 E HA 0.285 3.798 4.350 -1.395 0.000 0.269 46 E C 0.512 177.122 176.600 0.017 0.000 1.018 46 E CA -0.725 55.691 56.400 0.025 0.000 0.873 46 E CB 1.622 31.337 29.700 0.025 0.000 1.134 46 E HN 0.510 nan 8.360 nan 0.000 0.403 47 K N 0.866 121.274 120.400 0.012 0.000 2.211 47 K HA -0.142 3.341 4.320 -1.395 0.000 0.204 47 K C 1.706 178.310 176.600 0.007 0.000 1.047 47 K CA 0.610 56.902 56.287 0.008 0.000 0.935 47 K CB -0.033 32.470 32.500 0.005 0.000 0.728 47 K HN 0.358 nan 8.250 nan 0.000 0.452 48 V N 1.258 121.177 119.914 0.009 0.000 2.594 48 V HA -0.208 3.075 4.120 -1.395 0.000 0.253 48 V C 0.858 176.956 176.094 0.007 0.000 1.069 48 V CA 2.062 64.367 62.300 0.008 0.000 1.082 48 V CB -0.279 31.550 31.823 0.010 0.000 0.680 48 V HN 0.369 nan 8.190 nan 0.000 0.469 49 D N -0.118 120.287 120.400 0.009 0.000 2.264 49 D HA -0.145 3.658 4.640 -1.395 0.000 0.208 49 D C 2.031 178.331 176.300 0.001 0.000 0.966 49 D CA 1.061 55.066 54.000 0.007 0.000 0.864 49 D CB -0.149 40.658 40.800 0.011 0.000 0.933 49 D HN 0.624 nan 8.370 nan 0.000 0.499 50 E N 0.715 120.915 120.200 -0.001 0.000 2.267 50 E HA -0.141 3.372 4.350 -1.395 0.000 0.197 50 E C 1.800 178.396 176.600 -0.005 0.000 0.998 50 E CA 0.605 57.001 56.400 -0.005 0.000 0.830 50 E CB 0.090 29.787 29.700 -0.005 0.000 0.751 50 E HN 0.310 nan 8.360 nan 0.000 0.491 51 K N 0.246 120.644 120.400 -0.002 0.000 2.147 51 K HA -0.086 3.397 4.320 -1.395 0.000 0.205 51 K C 0.920 177.518 176.600 -0.003 0.000 1.049 51 K CA 0.739 57.025 56.287 -0.002 0.000 0.936 51 K CB 0.043 32.543 32.500 -0.000 0.000 0.722 51 K HN -0.032 nan 8.250 nan 0.000 0.446 52 N N -0.771 117.927 118.700 -0.003 0.000 2.976 52 N HA 0.125 4.028 4.740 -1.395 0.000 0.220 52 N C -2.659 172.848 175.510 -0.005 0.000 1.428 52 N CA -1.189 51.859 53.050 -0.004 0.000 0.748 52 N CB 1.259 39.745 38.487 -0.002 0.000 1.484 52 N HN -0.265 nan 8.380 nan 0.000 0.578 53 P HA -0.141 nan 4.420 nan 0.000 0.216 53 P C 1.110 178.405 177.300 -0.008 0.000 1.153 53 P CA 1.200 64.293 63.100 -0.011 0.000 0.858 53 P CB 0.582 32.271 31.700 -0.019 0.000 0.789 54 E N 0.015 120.210 120.200 -0.008 0.000 2.077 54 E HA -0.219 3.295 4.350 -1.395 0.000 0.193 54 E C 2.047 178.646 176.600 -0.003 0.000 0.989 54 E CA 1.416 57.812 56.400 -0.006 0.000 0.800 54 E CB -0.771 28.925 29.700 -0.007 0.000 0.746 54 E HN 0.233 nan 8.360 nan 0.000 0.452 55 E N -0.410 119.789 120.200 -0.002 0.000 2.031 55 E HA -0.173 3.340 4.350 -1.395 0.000 0.193 55 E C 2.105 178.707 176.600 0.003 0.000 0.994 55 E CA 1.459 57.859 56.400 0.001 0.000 0.800 55 E CB -0.189 29.512 29.700 0.001 0.000 0.752 55 E HN 0.237 nan 8.360 nan 0.000 0.447 56 V N 0.323 120.239 119.914 0.003 0.000 2.515 56 V HA -0.206 3.077 4.120 -1.395 0.000 0.250 56 V C 2.114 178.213 176.094 0.008 0.000 1.058 56 V CA 2.204 64.507 62.300 0.007 0.000 1.064 56 V CB -0.184 31.643 31.823 0.008 0.000 0.675 56 V HN 0.258 nan 8.190 nan 0.000 0.461 57 S N 0.010 115.713 115.700 0.005 0.000 2.355 57 S HA -0.074 3.559 4.470 -1.395 0.000 0.222 57 S C 1.783 176.388 174.600 0.008 0.000 1.031 57 S CA 1.707 59.911 58.200 0.006 0.000 0.993 57 S CB -0.334 62.866 63.200 0.001 0.000 0.859 57 S HN 0.551 nan 8.310 nan 0.000 0.453 58 L N 1.194 122.421 121.223 0.006 0.000 2.046 58 L HA -0.148 3.355 4.340 -1.395 0.000 0.208 58 L C 2.433 179.309 176.870 0.010 0.000 1.077 58 L CA 1.287 56.132 54.840 0.007 0.000 0.747 58 L CB -0.403 41.658 42.059 0.004 0.000 0.896 58 L HN 0.260 nan 8.230 nan 0.000 0.432 59 K N -0.276 120.129 120.400 0.009 0.000 2.103 59 K HA -0.086 3.397 4.320 -1.395 0.000 0.204 59 K C 2.239 178.846 176.600 0.012 0.000 1.052 59 K CA 1.169 57.462 56.287 0.010 0.000 0.945 59 K CB -0.200 32.306 32.500 0.009 0.000 0.722 59 K HN 0.267 nan 8.250 nan 0.000 0.443 60 A N 1.679 124.506 122.820 0.012 0.000 1.877 60 A HA -0.146 3.337 4.320 -1.395 0.000 0.216 60 A C 2.129 179.718 177.584 0.009 0.000 1.186 60 A CA 1.256 53.300 52.037 0.011 0.000 0.620 60 A CB -0.615 18.394 19.000 0.014 0.000 0.822 60 A HN 0.158 nan 8.150 nan 0.000 0.443 61 I N -0.553 120.025 120.570 0.013 0.000 2.163 61 I HA -0.283 3.051 4.170 -1.395 0.000 0.243 61 I C 2.579 178.714 176.117 0.030 0.000 1.085 61 I CA 1.917 63.229 61.300 0.021 0.000 1.347 61 I CB -0.333 37.683 38.000 0.026 0.000 1.044 61 I HN 0.428 nan 8.210 nan 0.000 0.408 62 E N 1.220 121.436 120.200 0.027 0.000 2.031 62 E HA -0.237 3.277 4.350 -1.395 0.000 0.193 62 E C 2.062 178.676 176.600 0.024 0.000 0.994 62 E CA 1.535 57.954 56.400 0.031 0.000 0.800 62 E CB -0.068 29.645 29.700 0.022 0.000 0.752 62 E HN 0.301 nan 8.360 nan 0.000 0.447 63 E N 0.193 120.400 120.200 0.012 0.000 2.077 63 E HA -0.143 3.370 4.350 -1.395 0.000 0.193 63 E C 2.369 178.961 176.600 -0.013 0.000 0.989 63 E CA 1.091 57.493 56.400 0.003 0.000 0.800 63 E CB -0.300 29.401 29.700 0.003 0.000 0.746 63 E HN 0.449 nan 8.360 nan 0.000 0.452 64 I N 0.908 121.463 120.570 -0.025 0.000 2.315 64 I HA -0.217 3.116 4.170 -1.395 0.000 0.248 64 I C 2.305 178.355 176.117 -0.111 0.000 1.117 64 I CA 0.750 62.008 61.300 -0.070 0.000 1.404 64 I CB -0.178 37.773 38.000 -0.081 0.000 1.071 64 I HN -0.042 nan 8.210 nan 0.000 0.419 65 S N 0.708 116.382 115.700 -0.043 0.000 2.368 65 S HA -0.179 3.454 4.470 -1.395 0.000 0.225 65 S C 1.955 176.596 174.600 0.070 0.000 1.030 65 S CA 1.319 59.547 58.200 0.046 0.000 0.999 65 S CB -0.162 63.177 63.200 0.231 0.000 0.844 65 S HN 0.366 nan 8.310 nan 0.000 0.459 66 K N 0.680 121.103 120.400 0.040 0.000 2.057 66 K HA -0.029 3.454 4.320 -1.395 0.000 0.207 66 K C 2.026 178.627 176.600 0.001 0.000 1.049 66 K CA 1.145 57.451 56.287 0.032 0.000 0.931 66 K CB -0.349 32.163 32.500 0.020 0.000 0.714 66 K HN 0.138 nan 8.250 nan 0.000 0.440 67 V N 1.287 121.182 119.914 -0.032 0.000 2.358 67 V HA -0.248 3.035 4.120 -1.395 0.000 0.246 67 V C 2.308 178.344 176.094 -0.095 0.000 1.047 67 V CA 1.993 64.259 62.300 -0.056 0.000 1.035 67 V CB -0.688 31.097 31.823 -0.063 0.000 0.658 67 V HN 0.367 nan 8.190 nan 0.000 0.452 68 A N -0.255 122.484 122.820 -0.136 0.000 1.940 68 A HA -0.221 3.262 4.320 -1.395 0.000 0.219 68 A C 2.189 179.746 177.584 -0.045 0.000 1.176 68 A CA 1.763 53.689 52.037 -0.184 0.000 0.631 68 A CB -0.394 18.349 19.000 -0.429 0.000 0.814 68 A HN 0.548 nan 8.150 nan 0.000 0.446 69 E N -0.038 120.187 120.200 0.042 0.000 2.072 69 E HA -0.201 3.312 4.350 -1.395 0.000 0.191 69 E C 2.151 178.761 176.600 0.016 0.000 0.985 69 E CA 1.327 57.771 56.400 0.073 0.000 0.801 69 E CB -0.461 29.291 29.700 0.087 0.000 0.750 69 E HN 0.795 nan 8.360 nan 0.000 0.452 70 Q N 0.334 120.128 119.800 -0.010 0.000 2.119 70 Q HA -0.092 3.411 4.340 -1.395 0.000 0.201 70 Q C 2.235 178.213 176.000 -0.037 0.000 0.972 70 Q CA 1.640 57.433 55.803 -0.017 0.000 0.847 70 Q CB 0.012 28.740 28.738 -0.017 0.000 0.903 70 Q HN 0.277 nan 8.270 nan 0.000 0.433 71 V N -2.806 117.046 119.914 -0.103 0.000 3.623 71 V HA 0.172 3.455 4.120 -1.395 0.000 0.271 71 V C 0.118 176.127 176.094 -0.142 0.000 1.248 71 V CA 0.070 62.265 62.300 -0.176 0.000 1.156 71 V CB -0.147 31.386 31.823 -0.483 0.000 0.870 71 V HN 0.183 nan 8.190 nan 0.000 0.453 72 K N 0.006 120.370 120.400 -0.060 0.000 3.125 72 K HA -0.134 3.349 4.320 -1.395 0.000 0.268 72 K C 0.076 176.698 176.600 0.037 0.000 1.078 72 K CA 0.982 57.278 56.287 0.016 0.000 0.775 72 K CB -2.004 30.525 32.500 0.049 0.000 1.253 72 K HN 1.134 nan 8.250 nan 0.000 0.486 73 A N 0.196 123.003 122.820 -0.022 0.000 2.312 73 A HA 0.618 4.101 4.320 -1.395 0.000 0.326 73 A C 0.817 178.484 177.584 0.139 0.000 1.172 73 A CA -0.235 51.827 52.037 0.042 0.000 0.821 73 A CB 1.170 20.119 19.000 -0.085 0.000 1.166 73 A HN 0.236 nan 8.150 nan 0.000 0.493 74 E N 1.420 121.731 120.200 0.186 0.000 2.447 74 E HA 0.081 3.594 4.350 -1.395 0.000 0.204 74 E C -0.296 176.472 176.600 0.280 0.000 0.977 74 E CA 0.525 57.101 56.400 0.292 0.000 0.950 74 E CB 0.062 29.876 29.700 0.190 0.000 0.975 74 E HN 0.792 nan 8.360 nan 0.000 0.496 75 N N -0.381 118.419 118.700 0.166 0.000 2.399 75 N HA 0.479 4.382 4.740 -1.395 0.000 0.295 75 N C -1.547 174.006 175.510 0.072 0.000 1.048 75 N CA -0.658 52.477 53.050 0.143 0.000 0.886 75 N CB 2.498 41.072 38.487 0.144 0.000 1.185 75 N HN -0.196 nan 8.380 nan 0.000 0.487 76 V N 1.981 121.932 119.914 0.063 0.000 2.876 76 V HA 0.494 3.777 4.120 -1.395 0.000 0.312 76 V C -1.311 174.870 176.094 0.146 0.000 1.085 76 V CA -0.807 61.497 62.300 0.007 0.000 0.945 76 V CB 1.821 33.538 31.823 -0.176 0.000 1.017 76 V HN 0.569 nan 8.190 nan 0.000 0.428 77 F N 3.266 123.194 119.950 -0.036 0.000 2.539 77 F HA 0.664 4.352 4.527 -1.399 0.000 0.328 77 F C -0.403 175.359 175.800 -0.063 0.000 1.148 77 F CA -0.583 57.409 58.000 -0.013 0.000 0.940 77 F CB 1.682 40.677 39.000 -0.007 0.000 1.194 77 F HN 0.265 nan 8.300 nan 0.000 0.438 78 V N 7.115 126.778 119.914 -0.418 0.000 2.408 78 V HA 0.075 3.359 4.120 -1.395 0.000 0.267 78 V C -0.852 175.021 176.094 -0.369 0.000 1.047 78 V CA -0.272 61.860 62.300 -0.280 0.000 0.937 78 V CB 0.576 32.286 31.823 -0.189 0.000 0.999 78 V HN 0.683 nan 8.190 nan 0.000 0.472 79 Y N 7.397 127.558 120.300 -0.231 0.000 2.464 79 Y HA 0.432 4.143 4.550 -1.398 0.000 0.326 79 Y C -2.328 173.604 175.900 0.055 0.000 0.969 79 Y CA -2.753 55.280 58.100 -0.111 0.000 1.270 79 Y CB 1.984 40.298 38.460 -0.244 0.000 1.103 79 Y HN 0.539 nan 8.280 nan 0.000 0.491 80 P HA -0.041 nan 4.420 nan 0.000 0.263 80 P C -1.238 176.341 177.300 0.465 0.000 1.195 80 P CA 0.815 64.046 63.100 0.219 0.000 0.762 80 P CB 0.100 31.853 31.700 0.088 0.000 0.799 81 F N 3.213 123.321 119.950 0.263 0.000 2.949 81 F HA 0.470 4.167 4.527 -1.385 0.000 0.376 81 F C 0.809 176.700 175.800 0.150 0.000 1.205 81 F CA -0.582 57.591 58.000 0.289 0.000 1.155 81 F CB 0.754 39.970 39.000 0.359 0.000 1.495 81 F HN 0.316 nan 8.300 nan 0.000 0.551 82 A N 2.399 125.176 122.820 -0.071 0.000 2.168 82 A HA -0.106 3.377 4.320 -1.395 0.000 0.215 82 A C 0.843 178.218 177.584 -0.348 0.000 1.152 82 A CA 1.110 53.018 52.037 -0.216 0.000 0.716 82 A CB -0.808 17.965 19.000 -0.377 0.000 0.794 82 A HN 0.808 nan 8.150 nan 0.000 0.465 83 H N -0.750 118.210 119.070 -0.183 0.000 2.640 83 H HA 0.403 4.122 4.556 -1.396 0.000 0.312 83 H C 0.899 176.329 175.328 0.172 0.000 1.110 83 H CA -0.005 56.002 56.048 -0.067 0.000 1.098 83 H CB -0.066 29.572 29.762 -0.208 0.000 1.485 83 H HN 0.335 nan 8.280 nan 0.000 0.526 84 L N -1.235 120.162 121.223 0.291 0.000 2.590 84 L HA 0.203 3.706 4.340 -1.395 0.000 0.227 84 L C 0.664 177.614 176.870 0.133 0.000 1.099 84 L CA 0.097 55.086 54.840 0.248 0.000 0.872 84 L CB 0.616 42.823 42.059 0.246 0.000 1.088 84 L HN 0.150 nan 8.230 nan 0.000 0.479 85 S N -2.180 113.575 115.700 0.091 0.000 2.618 85 S HA 0.312 3.945 4.470 -1.395 0.000 0.277 85 S C 0.336 174.947 174.600 0.017 0.000 1.138 85 S CA -0.214 58.016 58.200 0.051 0.000 0.844 85 S CB 2.018 65.244 63.200 0.045 0.000 1.127 85 S HN -0.082 nan 8.310 nan 0.000 0.474 86 S N 0.655 116.364 115.700 0.016 0.000 2.497 86 S HA 0.296 3.929 4.470 -1.395 0.000 0.218 86 S C -0.152 174.445 174.600 -0.004 0.000 1.023 86 S CA 0.064 58.266 58.200 0.003 0.000 0.913 86 S CB -0.161 63.048 63.200 0.015 0.000 0.800 86 S HN 0.706 nan 8.310 nan 0.000 0.505 87 E N 2.085 122.287 120.200 0.003 0.000 2.206 87 E HA 0.320 3.834 4.350 -1.395 0.000 0.244 87 E C -1.023 175.578 176.600 0.002 0.000 1.055 87 E CA -0.149 56.253 56.400 0.003 0.000 0.970 87 E CB 0.702 30.407 29.700 0.008 0.000 1.256 87 E HN 0.451 nan 8.360 nan 0.000 0.456 88 L N 1.520 122.739 121.223 -0.008 0.000 2.375 88 L HA 0.494 3.997 4.340 -1.395 0.000 0.271 88 L C 0.693 177.566 176.870 0.006 0.000 1.107 88 L CA -0.857 53.980 54.840 -0.004 0.000 0.806 88 L CB 0.840 42.882 42.059 -0.028 0.000 1.146 88 L HN 0.361 nan 8.230 nan 0.000 0.447 89 A N 2.642 125.473 122.820 0.018 0.000 2.332 89 A HA 0.327 3.810 4.320 -1.395 0.000 0.258 89 A C -0.106 177.492 177.584 0.023 0.000 1.087 89 A CA -0.620 51.427 52.037 0.017 0.000 0.802 89 A CB 0.292 19.302 19.000 0.017 0.000 1.042 89 A HN 0.795 nan 8.150 nan 0.000 0.489 90 K N 1.369 121.777 120.400 0.014 0.000 2.414 90 K HA 0.154 3.637 4.320 -1.395 0.000 0.272 90 K C -2.300 174.323 176.600 0.038 0.000 0.993 90 K CA -0.697 55.600 56.287 0.017 0.000 0.964 90 K CB -0.007 32.495 32.500 0.003 0.000 0.925 90 K HN 0.255 nan 8.250 nan 0.000 0.487 91 P HA -0.341 nan 4.420 nan 0.000 0.217 91 P C 1.397 178.693 177.300 -0.008 0.000 1.162 91 P CA 2.279 65.486 63.100 0.178 0.000 0.901 91 P CB -0.027 31.777 31.700 0.173 0.000 0.793 92 S N -1.194 114.480 115.700 -0.043 0.000 2.365 92 S HA -0.165 3.468 4.470 -1.395 0.000 0.225 92 S C 2.012 176.523 174.600 -0.148 0.000 1.039 92 S CA 1.944 60.078 58.200 -0.109 0.000 1.033 92 S CB -1.804 61.359 63.200 -0.061 0.000 0.887 92 S HN -0.019 nan 8.310 nan 0.000 0.447 93 V N 2.513 122.371 119.914 -0.093 0.000 2.453 93 V HA -0.017 3.266 4.120 -1.395 0.000 0.247 93 V C 3.097 179.124 176.094 -0.113 0.000 1.048 93 V CA 1.363 63.612 62.300 -0.085 0.000 1.049 93 V CB -1.523 30.275 31.823 -0.043 0.000 0.672 93 V HN 0.671 nan 8.190 nan 0.000 0.457 94 A N -0.194 122.562 122.820 -0.108 0.000 1.877 94 A HA -0.270 3.213 4.320 -1.395 0.000 0.216 94 A C 2.280 179.671 177.584 -0.322 0.000 1.186 94 A CA 2.363 54.349 52.037 -0.085 0.000 0.620 94 A CB -0.516 18.561 19.000 0.130 0.000 0.822 94 A HN 0.496 nan 8.150 nan 0.000 0.443 95 M N -0.554 118.565 119.600 -0.801 0.000 2.159 95 M HA -0.194 3.449 4.480 -1.395 0.000 0.263 95 M C 1.781 177.824 176.300 -0.429 0.000 1.063 95 M CA 2.498 57.182 55.300 -1.027 0.000 1.110 95 M CB -0.256 31.586 32.600 -1.263 0.000 1.374 95 M HN 0.499 nan 8.290 nan 0.000 0.411 96 D N 0.173 120.399 120.400 -0.291 0.000 2.097 96 D HA -0.164 3.639 4.640 -1.395 0.000 0.195 96 D C 1.742 177.978 176.300 -0.107 0.000 0.989 96 D CA 1.704 55.608 54.000 -0.160 0.000 0.827 96 D CB -0.144 40.586 40.800 -0.117 0.000 0.966 96 D HN 0.487 nan 8.370 nan 0.000 0.456 97 I N -0.024 120.488 120.570 -0.096 0.000 2.286 97 I HA -0.215 3.118 4.170 -1.395 0.000 0.248 97 I C 2.282 178.380 176.117 -0.033 0.000 1.115 97 I CA 0.571 61.842 61.300 -0.048 0.000 1.392 97 I CB -0.170 37.812 38.000 -0.030 0.000 1.065 97 I HN 0.144 nan 8.210 nan 0.000 0.418 98 L N 0.492 121.682 121.223 -0.056 0.000 2.083 98 L HA -0.210 3.293 4.340 -1.395 0.000 0.209 98 L C 2.176 179.042 176.870 -0.007 0.000 1.083 98 L CA 1.192 56.017 54.840 -0.025 0.000 0.752 98 L CB -0.600 41.444 42.059 -0.026 0.000 0.899 98 L HN 0.316 nan 8.230 nan 0.000 0.433 99 N N -0.035 118.645 118.700 -0.033 0.000 2.270 99 N HA -0.095 3.808 4.740 -1.395 0.000 0.181 99 N C 1.866 177.425 175.510 0.081 0.000 1.016 99 N CA 0.864 53.940 53.050 0.043 0.000 0.870 99 N CB -0.119 38.365 38.487 -0.006 0.000 0.979 99 N HN 0.291 nan 8.380 nan 0.000 0.431 100 R N 0.287 120.800 120.500 0.023 0.000 2.073 100 R HA -0.002 3.501 4.340 -1.395 0.000 0.234 100 R C 2.087 178.403 176.300 0.026 0.000 1.134 100 R CA 0.982 57.091 56.100 0.015 0.000 0.952 100 R CB -0.560 29.738 30.300 -0.003 0.000 0.850 100 R HN 0.010 nan 8.270 nan 0.000 0.433 101 V N 0.482 120.418 119.914 0.036 0.000 2.295 101 V HA -0.291 2.992 4.120 -1.395 0.000 0.246 101 V C 2.043 178.175 176.094 0.064 0.000 1.049 101 V CA 1.877 64.200 62.300 0.039 0.000 1.024 101 V CB -0.683 31.161 31.823 0.034 0.000 0.648 101 V HN 0.314 nan 8.190 nan 0.000 0.447 102 Y N 1.120 121.389 120.300 -0.051 0.000 2.128 102 Y HA -0.269 3.440 4.550 -1.401 0.000 0.284 102 Y C 2.662 178.544 175.900 -0.030 0.000 1.154 102 Y CA 1.967 60.030 58.100 -0.062 0.000 1.149 102 Y CB -0.386 38.021 38.460 -0.088 0.000 0.976 102 Y HN 0.211 nan 8.280 nan 0.000 0.505 103 Q N -0.117 119.598 119.800 -0.141 0.000 2.119 103 Q HA -0.069 3.434 4.340 -1.395 0.000 0.201 103 Q C 2.582 178.500 176.000 -0.136 0.000 0.972 103 Q CA 1.315 56.981 55.803 -0.228 0.000 0.847 103 Q CB -1.062 27.623 28.738 -0.089 0.000 0.903 103 Q HN 0.662 nan 8.270 nan 0.000 0.433 104 G N 0.897 109.662 108.800 -0.058 0.000 2.422 104 G HA2 -0.204 2.919 3.960 -1.395 0.000 0.218 104 G HA3 -0.204 2.919 3.960 -1.395 0.000 0.218 104 G C 1.559 176.461 174.900 0.004 0.000 1.146 104 G CA 0.493 45.580 45.100 -0.022 0.000 0.769 104 G HN 0.259 nan 8.290 nan 0.000 0.547 105 L N -0.224 121.004 121.223 0.008 0.000 2.093 105 L HA -0.010 3.493 4.340 -1.395 0.000 0.208 105 L C 2.934 179.874 176.870 0.117 0.000 1.085 105 L CA 1.103 56.006 54.840 0.105 0.000 0.755 105 L CB -0.257 41.830 42.059 0.046 0.000 0.904 105 L HN 0.170 nan 8.230 nan 0.000 0.435 106 K N 0.170 120.535 120.400 -0.058 0.000 2.097 106 K HA -0.182 3.302 4.320 -1.395 0.000 0.206 106 K C 1.907 178.473 176.600 -0.056 0.000 1.049 106 K CA 1.289 57.525 56.287 -0.085 0.000 0.933 106 K CB -0.087 32.270 32.500 -0.238 0.000 0.717 106 K HN 0.344 nan 8.250 nan 0.000 0.442 107 E N 0.258 120.424 120.200 -0.056 0.000 2.265 107 E HA -0.120 3.393 4.350 -1.395 0.000 0.196 107 E C 1.730 178.299 176.600 -0.052 0.000 0.996 107 E CA 0.535 56.905 56.400 -0.050 0.000 0.832 107 E CB 0.188 29.863 29.700 -0.040 0.000 0.756 107 E HN 0.115 nan 8.360 nan 0.000 0.491 108 R N -0.694 119.788 120.500 -0.030 0.000 2.275 108 R HA 0.036 3.539 4.340 -1.395 0.000 0.199 108 R C 1.391 177.515 176.300 -0.292 0.000 0.989 108 R CA 0.872 56.909 56.100 -0.106 0.000 1.016 108 R CB 0.386 30.697 30.300 0.018 0.000 0.918 108 R HN 0.340 nan 8.270 nan 0.000 0.473 109 G N -0.049 108.622 108.800 -0.215 0.000 2.179 109 G HA2 -0.236 2.887 3.960 -1.395 0.000 0.220 109 G HA3 -0.236 2.887 3.960 -1.395 0.000 0.220 109 G C 0.037 174.795 174.900 -0.236 0.000 0.990 109 G CA -0.434 44.523 45.100 -0.237 0.000 0.646 109 G HN 0.166 nan 8.290 nan 0.000 0.517 110 F N 0.910 120.845 119.950 -0.025 0.000 2.440 110 F HA 0.529 4.224 4.527 -1.387 0.000 0.323 110 F C 0.886 176.682 175.800 -0.006 0.000 1.192 110 F CA -0.500 57.494 58.000 -0.010 0.000 1.252 110 F CB 0.518 39.514 39.000 -0.007 0.000 1.214 110 F HN 0.067 nan 8.300 nan 0.000 0.578 111 N N 0.859 119.711 118.700 0.253 0.000 2.437 111 N HA 0.395 4.298 4.740 -1.395 0.000 0.243 111 N C -1.607 174.005 175.510 0.170 0.000 1.041 111 N CA -0.121 53.024 53.050 0.159 0.000 0.940 111 N CB 0.494 39.066 38.487 0.141 0.000 1.133 111 N HN 0.283 nan 8.380 nan 0.000 0.506 112 V N 1.682 121.678 119.914 0.136 0.000 2.581 112 V HA 0.858 4.141 4.120 -1.395 0.000 0.303 112 V C 0.934 177.177 176.094 0.247 0.000 1.041 112 V CA -0.816 61.577 62.300 0.155 0.000 0.907 112 V CB 1.421 33.284 31.823 0.067 0.000 0.994 112 V HN 0.688 nan 8.190 nan 0.000 0.442 113 G N 2.707 111.637 108.800 0.216 0.000 2.714 113 G HA2 0.876 3.999 3.960 -1.395 0.000 0.292 113 G HA3 0.876 3.999 3.960 -1.395 0.000 0.292 113 G C -1.172 173.403 174.900 -0.543 0.000 1.308 113 G CA -0.779 44.390 45.100 0.114 0.000 0.964 113 G HN 0.935 nan 8.290 nan 0.000 0.484 114 K N -1.603 118.255 120.400 -0.903 0.000 2.625 114 K HA 0.699 4.182 4.320 -1.395 0.000 0.284 114 K C -1.140 174.935 176.600 -0.875 0.000 0.984 114 K CA -0.788 54.699 56.287 -1.333 0.000 0.865 114 K CB 1.432 33.342 32.500 -0.984 0.000 1.468 114 K HN 0.984 nan 8.250 nan 0.000 0.407 115 A N 2.032 124.348 122.820 -0.840 0.000 2.295 115 A HA 0.654 4.137 4.320 -1.395 0.000 0.318 115 A C -2.390 174.894 177.584 -0.501 0.000 1.134 115 A CA -1.815 49.757 52.037 -0.776 0.000 0.827 115 A CB 0.210 18.494 19.000 -1.194 0.000 1.136 115 A HN 0.630 nan 8.150 nan 0.000 0.493 116 P HA 0.107 nan 4.420 nan 0.000 0.268 116 P C -0.772 176.565 177.300 0.061 0.000 1.205 116 P CA 0.189 63.242 63.100 -0.079 0.000 0.771 116 P CB 0.372 32.037 31.700 -0.059 0.000 0.858 117 F N 1.999 121.944 119.950 -0.008 0.000 2.396 117 F HA 0.466 4.155 4.527 -1.397 0.000 0.343 117 F C 1.279 177.036 175.800 -0.073 0.000 1.104 117 F CA 1.251 59.225 58.000 -0.043 0.000 1.161 117 F CB 0.500 39.451 39.000 -0.082 0.000 1.146 117 F HN 0.693 nan 8.300 nan 0.000 0.522 118 G N 3.409 111.647 108.800 -0.937 0.000 2.131 118 G HA2 -0.272 2.852 3.960 -1.395 0.000 0.223 118 G HA3 -0.272 2.852 3.960 -1.395 0.000 0.223 118 G C -0.867 173.542 174.900 -0.819 0.000 0.990 118 G CA -0.040 44.534 45.100 -0.876 0.000 0.671 118 G HN 0.714 nan 8.290 nan 0.000 0.521 119 Y N -1.429 118.660 120.300 -0.351 0.000 2.570 119 Y HA 0.704 4.417 4.550 -1.395 0.000 0.345 119 Y C 0.088 175.855 175.900 -0.221 0.000 1.014 119 Y CA -1.544 56.409 58.100 -0.244 0.000 1.063 119 Y CB 1.117 39.522 38.460 -0.092 0.000 1.272 119 Y HN 0.079 nan 8.280 nan 0.000 0.477 120 Y N 1.501 121.902 120.300 0.168 0.000 2.316 120 Y HA 0.463 4.175 4.550 -1.396 0.000 0.331 120 Y C -0.203 175.807 175.900 0.183 0.000 1.083 120 Y CA -0.823 57.353 58.100 0.128 0.000 1.206 120 Y CB 0.923 39.436 38.460 0.089 0.000 1.195 120 Y HN 0.273 nan 8.280 nan 0.000 0.497 121 K N 1.963 122.594 120.400 0.385 0.000 2.464 121 K HA 0.802 4.286 4.320 -1.395 0.000 0.253 121 K C -1.106 175.756 176.600 0.436 0.000 0.933 121 K CA -1.064 55.455 56.287 0.386 0.000 0.801 121 K CB 2.380 35.113 32.500 0.387 0.000 1.271 121 K HN 0.656 nan 8.250 nan 0.000 0.430 122 A N 2.380 125.412 122.820 0.354 0.000 2.293 122 A HA 0.819 4.302 4.320 -1.395 0.000 0.302 122 A C -0.786 177.060 177.584 0.436 0.000 1.119 122 A CA -0.362 51.832 52.037 0.261 0.000 0.823 122 A CB -0.002 19.078 19.000 0.134 0.000 1.097 122 A HN 0.665 nan 8.150 nan 0.000 0.491 123 F N -0.960 119.142 119.950 0.253 0.000 2.668 123 F HA 0.772 4.461 4.527 -1.397 0.000 0.309 123 F C -0.999 174.914 175.800 0.188 0.000 1.117 123 F CA -1.113 57.058 58.000 0.285 0.000 0.951 123 F CB 1.498 40.738 39.000 0.400 0.000 1.323 123 F HN 0.455 nan 8.300 nan 0.000 0.451 124 K N 3.137 123.790 120.400 0.422 0.000 2.378 124 K HA 0.779 4.262 4.320 -1.395 0.000 0.252 124 K C -1.700 175.185 176.600 0.476 0.000 0.931 124 K CA -0.795 55.682 56.287 0.316 0.000 0.794 124 K CB 3.025 35.679 32.500 0.256 0.000 1.181 124 K HN 0.850 nan 8.250 nan 0.000 0.425 125 I N 0.312 121.076 120.570 0.324 0.000 2.827 125 I HA 0.293 3.626 4.170 -1.395 0.000 0.298 125 I C -1.514 174.477 176.117 -0.211 0.000 1.235 125 I CA -0.382 60.969 61.300 0.084 0.000 1.021 125 I CB 2.378 40.507 38.000 0.215 0.000 1.259 125 I HN 0.585 nan 8.210 nan 0.000 0.427 126 S N 6.539 121.871 115.700 -0.613 0.000 2.718 126 S HA 0.330 3.963 4.470 -1.395 0.000 0.294 126 S C -0.768 173.610 174.600 -0.370 0.000 1.157 126 S CA -0.502 57.373 58.200 -0.541 0.000 1.121 126 S CB 0.512 63.178 63.200 -0.890 0.000 1.015 126 S HN 0.723 nan 8.310 nan 0.000 0.479 127 C N 5.756 124.925 119.300 -0.218 0.000 2.593 127 C HA 0.401 4.024 4.460 -1.395 0.000 0.409 127 C C 1.709 176.561 174.990 -0.230 0.000 1.304 127 C CA -0.125 58.784 59.018 -0.182 0.000 2.007 127 C CB -0.530 27.147 27.740 -0.104 0.000 2.614 127 C HN 1.074 nan 8.230 nan 0.000 0.585 128 K N 3.015 123.230 120.400 -0.309 0.000 2.211 128 K HA 0.063 3.546 4.320 -1.395 0.000 0.203 128 K C 1.613 177.947 176.600 -0.443 0.000 1.050 128 K CA 1.207 57.219 56.287 -0.459 0.000 0.945 128 K CB -0.197 31.876 32.500 -0.712 0.000 0.732 128 K HN 1.180 nan 8.250 nan 0.000 0.451 129 G N 1.660 110.301 108.800 -0.266 0.000 2.143 129 G HA2 -0.272 2.851 3.960 -1.395 0.000 0.248 129 G HA3 -0.272 2.851 3.960 -1.395 0.000 0.248 129 G C -0.321 174.569 174.900 -0.016 0.000 0.991 129 G CA 0.255 45.281 45.100 -0.123 0.000 0.689 129 G HN 0.501 nan 8.290 nan 0.000 0.522 130 H N 0.082 119.163 119.070 0.018 0.000 2.544 130 H HA 0.302 4.018 4.556 -1.401 0.000 0.365 130 H C -0.933 174.412 175.328 0.029 0.000 1.268 130 H CA -1.610 54.456 56.048 0.030 0.000 1.400 130 H CB 0.816 30.612 29.762 0.057 0.000 1.538 130 H HN 0.029 nan 8.280 nan 0.000 0.597 131 P HA -0.179 nan 4.420 nan 0.000 0.217 131 P C 0.517 177.862 177.300 0.074 0.000 1.148 131 P CA 1.494 64.646 63.100 0.085 0.000 0.834 131 P CB 0.240 31.973 31.700 0.056 0.000 0.783 132 L N -2.709 118.572 121.223 0.096 0.000 2.857 132 L HA 0.323 3.826 4.340 -1.395 0.000 0.249 132 L C 1.841 178.758 176.870 0.077 0.000 1.172 132 L CA -0.096 54.784 54.840 0.066 0.000 0.980 132 L CB -0.275 41.811 42.059 0.045 0.000 1.299 132 L HN -0.122 nan 8.230 nan 0.000 0.535 133 A N 0.110 122.993 122.820 0.105 0.000 2.119 133 A HA -0.019 3.464 4.320 -1.395 0.000 0.217 133 A C 0.704 178.324 177.584 0.059 0.000 1.153 133 A CA 0.881 52.980 52.037 0.103 0.000 0.692 133 A CB -0.083 18.938 19.000 0.035 0.000 0.799 133 A HN 0.444 nan 8.150 nan 0.000 0.458 134 E N -0.381 119.841 120.200 0.037 0.000 2.255 134 E HA 0.649 4.162 4.350 -1.395 0.000 0.256 134 E C -1.526 175.084 176.600 0.017 0.000 0.887 134 E CA -0.255 56.157 56.400 0.021 0.000 0.782 134 E CB 1.596 31.300 29.700 0.006 0.000 1.214 134 E HN 0.300 nan 8.360 nan 0.000 0.417 135 L N 1.284 122.516 121.223 0.015 0.000 2.409 135 L HA 0.642 4.145 4.340 -1.395 0.000 0.255 135 L C -0.402 176.475 176.870 0.011 0.000 1.027 135 L CA -0.912 53.934 54.840 0.010 0.000 0.834 135 L CB 2.318 44.381 42.059 0.006 0.000 1.426 135 L HN 0.564 nan 8.230 nan 0.000 0.411 136 S N 0.434 116.140 115.700 0.010 0.000 2.627 136 S HA 0.822 4.455 4.470 -1.395 0.000 0.283 136 S C -1.184 173.424 174.600 0.014 0.000 1.127 136 S CA -1.058 57.151 58.200 0.014 0.000 0.863 136 S CB 2.849 66.056 63.200 0.013 0.000 1.121 136 S HN 0.517 nan 8.310 nan 0.000 0.479 137 R N 0.452 120.963 120.500 0.019 0.000 2.604 137 R HA 0.600 4.103 4.340 -1.395 0.000 0.281 137 R C -1.423 174.891 176.300 0.023 0.000 1.020 137 R CA -0.482 55.629 56.100 0.018 0.000 0.899 137 R CB 1.963 32.271 30.300 0.014 0.000 1.205 137 R HN 0.823 nan 8.270 nan 0.000 0.450 138 T N 3.792 118.358 114.554 0.021 0.000 2.809 138 T HA 0.562 4.075 4.350 -1.395 0.000 0.296 138 T C 0.204 174.916 174.700 0.020 0.000 1.015 138 T CA -0.365 61.748 62.100 0.023 0.000 0.954 138 T CB 0.578 69.458 68.868 0.021 0.000 0.950 138 T HN 0.316 nan 8.240 nan 0.000 0.450 139 I N 4.219 124.802 120.570 0.021 0.000 2.389 139 I HA 0.543 3.876 4.170 -1.395 0.000 0.288 139 I C -0.274 175.854 176.117 0.017 0.000 0.999 139 I CA -1.243 60.067 61.300 0.018 0.000 1.129 139 I CB 1.736 39.746 38.000 0.018 0.000 1.288 139 I HN 0.338 nan 8.210 nan 0.000 0.444 140 V N 4.959 124.881 119.914 0.014 0.000 2.531 140 V HA 0.668 3.951 4.120 -1.395 0.000 0.301 140 V C -2.620 173.479 176.094 0.009 0.000 1.034 140 V CA -1.963 60.344 62.300 0.012 0.000 0.865 140 V CB 1.526 33.356 31.823 0.012 0.000 0.995 140 V HN 0.503 nan 8.190 nan 0.000 0.424 141 P HA 0.470 nan 4.420 nan 0.000 0.278 141 P C -0.457 176.846 177.300 0.005 0.000 1.238 141 P CA 0.020 63.124 63.100 0.005 0.000 0.794 141 P CB 1.766 33.468 31.700 0.004 0.000 0.955 142 E N -0.227 119.975 120.200 0.004 0.000 2.568 142 E HA 0.085 3.599 4.350 -1.395 0.000 0.220 142 E C 0.990 177.592 176.600 0.002 0.000 0.869 142 E CA 0.230 56.632 56.400 0.003 0.000 1.268 142 E CB 0.354 30.056 29.700 0.004 0.000 1.252 142 E HN 0.675 nan 8.360 nan 0.000 0.606 143 E N 0.000 120.201 120.200 0.001 0.000 2.725 143 E HA 0.000 3.513 4.350 -1.395 0.000 0.291 143 E CA 0.000 56.400 56.400 0.001 0.000 0.976 143 E CB 0.000 29.700 29.700 0.000 0.000 0.812 143 E HN 0.000 nan 8.360 nan 0.000 0.440