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 3gyd_1_B DATA FIRST_RESID -11 DATA SEQUENCE HHHHHENLYF QGXYPDLVHL GGADKYFEEI LEIVNKIKLF GDFSNEEVRY DATA SEQUENCE LCSYXQCYAA PRDCQLLTEG DPGDYLLLIL TGEVNVIKDI PNKGIQTIAK DATA SEQUENCE VGAGAIIGEX SXIDGXPRSA SCVASLPTDF AVLSRDALYQ LLANXPKLGN DATA SEQUENCE KVLIRLLQLL TARFRESYDR ILPKTLGELI 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 -11 H HA 0.000 nan 4.556 nan 0.000 0.296 -11 H C 0.000 175.507 175.328 0.298 0.000 0.993 -11 H CA 0.000 56.167 56.048 0.199 0.000 1.023 -11 H CB 0.000 29.849 29.762 0.145 0.000 1.292 -10 H N 0.636 119.848 119.070 0.237 0.000 2.325 -10 H HA -0.181 4.378 4.556 0.005 0.000 0.293 -10 H C 1.821 177.218 175.328 0.115 0.000 1.106 -10 H CA 2.775 58.894 56.048 0.118 0.000 1.247 -10 H CB -0.489 29.267 29.762 -0.011 0.000 1.359 -10 H HN 0.662 nan 8.280 nan 0.000 0.488 -9 H N -1.506 117.517 119.070 -0.077 0.000 2.387 -9 H HA -0.141 4.418 4.556 0.005 0.000 0.299 -9 H C 2.423 177.692 175.328 -0.098 0.000 1.090 -9 H CA 0.847 56.818 56.048 -0.128 0.000 1.332 -9 H CB -0.119 29.653 29.762 0.016 0.000 1.386 -9 H HN 0.538 nan 8.280 nan 0.000 0.516 -8 H N 0.594 119.653 119.070 -0.019 0.000 2.290 -8 H HA -0.172 4.387 4.556 0.006 0.000 0.298 -8 H C 1.641 176.816 175.328 -0.254 0.000 1.087 -8 H CA 2.095 58.042 56.048 -0.169 0.000 1.291 -8 H CB -0.030 29.576 29.762 -0.261 0.000 1.369 -8 H HN 0.518 nan 8.280 nan 0.000 0.492 -7 H N -0.011 118.910 119.070 -0.248 0.000 2.428 -7 H HA -0.020 4.539 4.556 0.005 0.000 0.296 -7 H C 2.445 177.692 175.328 -0.135 0.000 1.062 -7 H CA 1.033 56.937 56.048 -0.239 0.000 1.350 -7 H CB 0.069 29.754 29.762 -0.129 0.000 1.403 -7 H HN 0.523 nan 8.280 nan 0.000 0.533 -6 E N 0.675 120.851 120.200 -0.040 0.000 2.085 -6 E HA -0.255 4.098 4.350 0.005 0.000 0.194 -6 E C 1.930 178.673 176.600 0.239 0.000 0.994 -6 E CA 1.267 57.704 56.400 0.061 0.000 0.801 -6 E CB 0.046 29.716 29.700 -0.050 0.000 0.743 -6 E HN 0.320 nan 8.360 nan 0.000 0.453 -5 N N 0.289 119.033 118.700 0.073 0.000 2.120 -5 N HA -0.140 4.603 4.740 0.005 0.000 0.188 -5 N C 1.943 177.456 175.510 0.004 0.000 1.024 -5 N CA 1.039 54.123 53.050 0.057 0.000 0.852 -5 N CB -0.222 38.146 38.487 -0.198 0.000 1.003 -5 N HN 0.156 nan 8.380 nan 0.000 0.424 -4 L N -0.627 120.511 121.223 -0.141 0.000 2.013 -4 L HA -0.248 4.095 4.340 0.005 0.000 0.212 -4 L C 2.171 179.026 176.870 -0.025 0.000 1.073 -4 L CA 1.664 56.429 54.840 -0.125 0.000 0.753 -4 L CB -0.754 41.179 42.059 -0.210 0.000 0.890 -4 L HN 0.304 nan 8.230 nan 0.000 0.432 -3 Y N -0.029 120.214 120.300 -0.095 0.000 2.081 -3 Y HA -0.332 4.221 4.550 0.005 0.000 0.280 -3 Y C 2.263 178.055 175.900 -0.180 0.000 1.163 -3 Y CA 1.725 59.732 58.100 -0.154 0.000 1.135 -3 Y CB -0.507 37.814 38.460 -0.231 0.000 0.970 -3 Y HN -0.027 nan 8.280 nan 0.000 0.498 -2 F N 0.599 120.471 119.950 -0.130 0.000 2.146 -2 F HA -0.227 4.301 4.527 0.001 0.000 0.298 -2 F C 2.529 178.236 175.800 -0.154 0.000 1.096 -2 F CA 1.831 59.699 58.000 -0.221 0.000 1.275 -2 F CB -0.594 38.100 39.000 -0.510 0.000 1.008 -2 F HN 0.128 nan 8.300 nan 0.000 0.480 -1 Q N 0.309 120.134 119.800 0.041 0.000 2.167 -1 Q HA 0.012 4.355 4.340 0.005 0.000 0.202 -1 Q C 1.568 177.533 176.000 -0.059 0.000 0.970 -1 Q CA 0.982 56.795 55.803 0.017 0.000 0.855 -1 Q CB -0.877 27.870 28.738 0.016 0.000 0.911 -1 Q HN 0.390 nan 8.270 nan 0.000 0.438 3 P HA -0.130 nan 4.420 nan 0.000 0.218 3 P C 0.550 177.888 177.300 0.062 0.000 1.149 3 P CA 1.620 64.733 63.100 0.021 0.000 0.817 3 P CB 0.555 32.247 31.700 -0.014 0.000 0.785 4 D N -0.478 119.977 120.400 0.093 0.000 2.355 4 D HA 0.053 4.696 4.640 0.005 0.000 0.218 4 D C 1.000 177.370 176.300 0.117 0.000 1.004 4 D CA 0.285 54.341 54.000 0.094 0.000 0.880 4 D CB -0.002 40.856 40.800 0.098 0.000 0.911 4 D HN 0.265 nan 8.370 nan 0.000 0.528 5 L N 1.177 122.489 121.223 0.148 0.000 2.380 5 L HA 0.184 4.527 4.340 0.005 0.000 0.273 5 L C 0.029 177.001 176.870 0.170 0.000 1.138 5 L CA -0.402 54.536 54.840 0.163 0.000 0.832 5 L CB 1.612 43.756 42.059 0.142 0.000 1.124 5 L HN -0.298 nan 8.230 nan 0.000 0.454 6 V N 2.657 122.661 119.914 0.150 0.000 2.370 6 V HA 0.167 4.290 4.120 0.005 0.000 0.283 6 V C 0.242 176.403 176.094 0.111 0.000 1.023 6 V CA -0.649 61.721 62.300 0.116 0.000 0.857 6 V CB 1.142 32.990 31.823 0.042 0.000 0.985 6 V HN 0.641 nan 8.190 nan 0.000 0.443 7 H N 5.198 124.265 119.070 -0.005 0.000 2.848 7 H HA 0.211 4.769 4.556 0.004 0.000 0.317 7 H C 0.256 175.400 175.328 -0.306 0.000 1.046 7 H CA -0.062 55.809 56.048 -0.296 0.000 1.470 7 H CB 1.058 30.708 29.762 -0.186 0.000 1.483 7 H HN 0.615 nan 8.280 nan 0.000 0.548 8 L N 4.585 125.327 121.223 -0.801 0.000 2.616 8 L HA 0.208 4.552 4.340 0.005 0.000 0.229 8 L C 1.461 177.939 176.870 -0.654 0.000 1.110 8 L CA 0.524 55.032 54.840 -0.553 0.000 0.884 8 L CB 0.122 41.988 42.059 -0.321 0.000 1.115 8 L HN 1.024 nan 8.230 nan 0.000 0.481 9 G N 0.206 108.292 108.800 -1.191 0.000 2.527 9 G HA2 -0.187 3.776 3.960 0.005 0.000 0.227 9 G HA3 -0.187 3.776 3.960 0.005 0.000 0.227 9 G C 0.177 174.829 174.900 -0.413 0.000 1.291 9 G CA -0.596 44.065 45.100 -0.731 0.000 0.904 9 G HN 0.369 nan 8.290 nan 0.000 0.577 10 G N -0.449 108.214 108.800 -0.230 0.000 2.441 10 G HA2 0.609 4.572 3.960 0.005 0.000 0.243 10 G HA3 0.609 4.572 3.960 0.005 0.000 0.243 10 G C 1.267 176.124 174.900 -0.071 0.000 1.281 10 G CA 1.083 46.097 45.100 -0.144 0.000 0.854 10 G HN 2.040 nan 8.290 nan 0.000 0.560 11 A N 1.604 124.407 122.820 -0.028 0.000 2.178 11 A HA -0.047 4.276 4.320 0.005 0.000 0.218 11 A C 2.003 179.660 177.584 0.122 0.000 1.157 11 A CA 1.760 53.837 52.037 0.066 0.000 0.689 11 A CB -0.267 18.769 19.000 0.059 0.000 0.787 11 A HN 0.722 nan 8.150 nan 0.000 0.465 12 D N 0.491 120.940 120.400 0.081 0.000 2.218 12 D HA -0.203 4.440 4.640 0.005 0.000 0.204 12 D C 1.394 177.726 176.300 0.054 0.000 0.976 12 D CA 1.411 55.470 54.000 0.098 0.000 0.853 12 D CB -0.511 40.314 40.800 0.041 0.000 0.939 12 D HN 0.469 nan 8.370 nan 0.000 0.481 13 K N -0.940 119.449 120.400 -0.018 0.000 2.280 13 K HA -0.114 4.209 4.320 0.005 0.000 0.202 13 K C 0.398 176.780 176.600 -0.365 0.000 1.047 13 K CA 0.821 56.993 56.287 -0.192 0.000 0.942 13 K CB -0.142 32.201 32.500 -0.261 0.000 0.739 13 K HN 0.302 nan 8.250 nan 0.000 0.457 14 Y N -1.234 119.075 120.300 0.015 0.000 2.713 14 Y HA 0.122 4.677 4.550 0.008 0.000 0.269 14 Y C 0.885 176.810 175.900 0.041 0.000 1.106 14 Y CA -0.961 57.147 58.100 0.013 0.000 1.174 14 Y CB -0.079 38.363 38.460 -0.031 0.000 1.186 14 Y HN -0.036 nan 8.280 nan 0.000 0.555 15 F N 1.376 121.350 119.950 0.039 0.000 2.091 15 F HA -0.264 4.267 4.527 0.006 0.000 0.299 15 F C 1.987 177.803 175.800 0.027 0.000 1.103 15 F CA 2.049 60.066 58.000 0.029 0.000 1.228 15 F CB 0.259 39.264 39.000 0.008 0.000 0.984 15 F HN 0.056 nan 8.300 nan 0.000 0.477 16 E N 0.326 120.553 120.200 0.045 0.000 2.106 16 E HA -0.178 4.175 4.350 0.005 0.000 0.192 16 E C 2.055 178.590 176.600 -0.108 0.000 0.984 16 E CA 1.474 57.836 56.400 -0.064 0.000 0.806 16 E CB -0.328 29.417 29.700 0.075 0.000 0.750 16 E HN 0.548 nan 8.360 nan 0.000 0.458 17 E N 0.628 120.820 120.200 -0.013 0.000 2.106 17 E HA -0.069 4.284 4.350 0.005 0.000 0.192 17 E C 2.114 178.670 176.600 -0.073 0.000 0.984 17 E CA 0.582 56.981 56.400 -0.000 0.000 0.806 17 E CB -0.132 29.628 29.700 0.100 0.000 0.750 17 E HN 0.236 nan 8.360 nan 0.000 0.458 18 I N 0.085 120.589 120.570 -0.110 0.000 2.286 18 I HA -0.184 3.989 4.170 0.005 0.000 0.245 18 I C 2.137 178.088 176.117 -0.277 0.000 1.104 18 I CA 0.325 61.529 61.300 -0.160 0.000 1.397 18 I CB -0.079 37.855 38.000 -0.111 0.000 1.072 18 I HN 0.126 nan 8.210 nan 0.000 0.417 19 L N 1.128 122.106 121.223 -0.408 0.000 2.013 19 L HA -0.277 4.066 4.340 0.005 0.000 0.212 19 L C 2.440 179.165 176.870 -0.242 0.000 1.073 19 L CA 2.078 56.666 54.840 -0.421 0.000 0.753 19 L CB -0.582 41.106 42.059 -0.618 0.000 0.890 19 L HN 0.262 nan 8.230 nan 0.000 0.432 20 E N -0.541 119.554 120.200 -0.176 0.000 2.077 20 E HA -0.229 4.124 4.350 0.005 0.000 0.193 20 E C 2.227 178.772 176.600 -0.092 0.000 0.989 20 E CA 1.618 57.959 56.400 -0.098 0.000 0.800 20 E CB -0.211 29.453 29.700 -0.061 0.000 0.746 20 E HN 0.649 nan 8.360 nan 0.000 0.452 21 I N 0.723 121.224 120.570 -0.114 0.000 2.142 21 I HA -0.252 3.922 4.170 0.005 0.000 0.240 21 I C 2.571 178.609 176.117 -0.131 0.000 1.078 21 I CA 1.324 62.565 61.300 -0.099 0.000 1.343 21 I CB -0.332 37.611 38.000 -0.096 0.000 1.046 21 I HN 0.192 nan 8.210 nan 0.000 0.405 22 V N -1.619 118.141 119.914 -0.257 0.000 2.548 22 V HA -0.072 4.051 4.120 0.005 0.000 0.249 22 V C 1.682 177.678 176.094 -0.164 0.000 1.055 22 V CA 1.621 63.670 62.300 -0.419 0.000 1.065 22 V CB -0.842 30.306 31.823 -1.126 0.000 0.681 22 V HN 0.371 nan 8.190 nan 0.000 0.462 23 N N 0.739 119.389 118.700 -0.083 0.000 2.449 23 N HA 0.040 4.783 4.740 0.005 0.000 0.191 23 N C 1.290 176.844 175.510 0.072 0.000 1.161 23 N CA 0.285 53.382 53.050 0.079 0.000 0.863 23 N CB -0.163 38.364 38.487 0.066 0.000 0.980 23 N HN 0.481 nan 8.380 nan 0.000 0.458 24 K N 0.616 121.042 120.400 0.043 0.000 2.515 24 K HA 0.018 4.341 4.320 0.005 0.000 0.196 24 K C 0.961 177.617 176.600 0.093 0.000 1.038 24 K CA -0.140 56.179 56.287 0.054 0.000 0.967 24 K CB -0.050 32.469 32.500 0.032 0.000 0.780 24 K HN 0.342 nan 8.250 nan 0.000 0.483 25 I N 2.739 123.397 120.570 0.146 0.000 2.880 25 I HA -0.167 4.007 4.170 0.005 0.000 0.296 25 I C 0.422 176.631 176.117 0.154 0.000 1.220 25 I CA 0.525 61.935 61.300 0.184 0.000 1.435 25 I CB 0.362 38.534 38.000 0.286 0.000 1.339 25 I HN 0.158 nan 8.210 nan 0.000 0.583 26 K N 6.422 126.920 120.400 0.163 0.000 2.444 26 K HA 0.531 4.855 4.320 0.005 0.000 0.252 26 K C 0.395 177.089 176.600 0.156 0.000 0.993 26 K CA -0.815 55.548 56.287 0.127 0.000 0.847 26 K CB 1.883 34.435 32.500 0.087 0.000 1.340 26 K HN 0.669 nan 8.250 nan 0.000 0.446 27 L N -1.561 119.675 121.223 0.022 0.000 5.259 27 L HA -0.303 4.040 4.340 0.005 0.000 0.412 27 L C 0.554 177.202 176.870 -0.370 0.000 0.876 27 L CA 1.383 56.111 54.840 -0.187 0.000 1.762 27 L CB -1.306 40.574 42.059 -0.298 0.000 1.441 27 L HN 0.734 nan 8.230 nan 0.000 0.615 28 F N -0.160 119.782 119.950 -0.013 0.000 2.682 28 F HA 0.514 5.044 4.527 0.005 0.000 0.308 28 F C 1.415 177.183 175.800 -0.053 0.000 1.093 28 F CA 0.632 58.612 58.000 -0.035 0.000 1.244 28 F CB 1.264 40.238 39.000 -0.043 0.000 1.052 28 F HN 0.180 nan 8.300 nan 0.000 0.573 29 G N 1.055 109.907 108.800 0.085 0.000 2.712 29 G HA2 -0.125 3.838 3.960 0.005 0.000 0.686 29 G HA3 -0.125 3.838 3.960 0.005 0.000 0.686 29 G C -1.295 173.612 174.900 0.011 0.000 1.181 29 G CA -1.237 43.882 45.100 0.032 0.000 0.762 29 G HN -0.043 nan 8.290 nan 0.000 0.641 30 D N -0.187 120.232 120.400 0.032 0.000 2.383 30 D HA 0.630 5.274 4.640 0.005 0.000 0.248 30 D C 0.636 176.967 176.300 0.051 0.000 1.170 30 D CA -0.084 53.977 54.000 0.101 0.000 0.977 30 D CB 0.344 41.218 40.800 0.124 0.000 1.120 30 D HN 0.231 nan 8.370 nan 0.000 0.481 31 F N 0.449 120.418 119.950 0.032 0.000 2.412 31 F HA 0.174 4.705 4.527 0.007 0.000 0.348 31 F C 1.390 177.217 175.800 0.045 0.000 1.102 31 F CA -0.648 57.373 58.000 0.035 0.000 1.196 31 F CB 0.566 39.581 39.000 0.025 0.000 1.144 31 F HN 0.044 nan 8.300 nan 0.000 0.541 32 S N 1.997 117.828 115.700 0.219 0.000 2.632 32 S HA 0.186 4.659 4.470 0.005 0.000 0.267 32 S C 1.010 175.748 174.600 0.230 0.000 1.276 32 S CA -0.854 57.451 58.200 0.176 0.000 0.998 32 S CB 0.816 64.089 63.200 0.120 0.000 0.953 32 S HN 0.599 nan 8.310 nan 0.000 0.547 33 N N 1.603 120.446 118.700 0.237 0.000 2.094 33 N HA -0.130 4.613 4.740 0.005 0.000 0.191 33 N C 1.490 177.210 175.510 0.350 0.000 1.023 33 N CA 1.865 55.141 53.050 0.377 0.000 0.857 33 N CB -0.712 37.965 38.487 0.316 0.000 1.013 33 N HN 0.756 nan 8.380 nan 0.000 0.426 34 E N 0.870 121.201 120.200 0.218 0.000 2.077 34 E HA -0.096 4.257 4.350 0.005 0.000 0.193 34 E C 1.854 178.599 176.600 0.241 0.000 0.989 34 E CA 0.832 57.344 56.400 0.187 0.000 0.800 34 E CB -0.143 29.627 29.700 0.116 0.000 0.746 34 E HN 0.486 nan 8.360 nan 0.000 0.452 35 E N -0.008 120.333 120.200 0.235 0.000 2.077 35 E HA -0.156 4.197 4.350 0.005 0.000 0.193 35 E C 2.033 178.847 176.600 0.355 0.000 0.989 35 E CA 1.272 57.839 56.400 0.277 0.000 0.800 35 E CB 0.023 29.880 29.700 0.261 0.000 0.746 35 E HN 0.075 nan 8.360 nan 0.000 0.452 36 V N 1.234 121.344 119.914 0.328 0.000 2.407 36 V HA -0.239 3.884 4.120 0.005 0.000 0.248 36 V C 2.228 178.539 176.094 0.362 0.000 1.055 36 V CA 1.570 64.017 62.300 0.246 0.000 1.049 36 V CB -0.483 31.350 31.823 0.018 0.000 0.662 36 V HN 0.214 nan 8.190 nan 0.000 0.455 37 R N -1.030 119.753 120.500 0.471 0.000 2.096 37 R HA -0.189 4.154 4.340 0.005 0.000 0.235 37 R C 2.294 178.768 176.300 0.289 0.000 1.127 37 R CA 1.939 58.249 56.100 0.350 0.000 0.968 37 R CB -0.542 29.873 30.300 0.192 0.000 0.861 37 R HN 0.639 nan 8.270 nan 0.000 0.440 38 Y N 1.361 121.788 120.300 0.211 0.000 2.163 38 Y HA -0.207 4.346 4.550 0.006 0.000 0.288 38 Y C 2.169 178.246 175.900 0.296 0.000 1.136 38 Y CA 1.207 59.443 58.100 0.227 0.000 1.147 38 Y CB -0.302 38.274 38.460 0.193 0.000 0.987 38 Y HN -0.051 nan 8.280 nan 0.000 0.509 39 L N 0.016 121.407 121.223 0.280 0.000 2.042 39 L HA -0.233 4.110 4.340 0.005 0.000 0.210 39 L C 2.347 179.323 176.870 0.176 0.000 1.076 39 L CA 1.867 56.805 54.840 0.164 0.000 0.749 39 L CB -1.341 40.803 42.059 0.142 0.000 0.893 39 L HN 0.439 nan 8.230 nan 0.000 0.432 40 C N -0.401 119.003 119.300 0.173 0.000 2.403 40 C HA -0.166 4.297 4.460 0.005 0.000 0.279 40 C C 3.162 178.242 174.990 0.149 0.000 1.269 40 C CA 1.172 60.286 59.018 0.159 0.000 1.774 40 C CB -1.550 26.302 27.740 0.187 0.000 1.993 40 C HN 0.825 nan 8.230 nan 0.000 0.496 41 S N -1.194 114.579 115.700 0.123 0.000 2.474 41 S HA -0.074 4.399 4.470 0.005 0.000 0.235 41 S C 0.555 175.218 174.600 0.106 0.000 0.997 41 S CA 0.742 58.976 58.200 0.056 0.000 0.949 41 S CB -0.501 62.652 63.200 -0.078 0.000 0.766 41 S HN 0.612 nan 8.310 nan 0.000 0.517 45 C N -0.045 118.927 119.300 -0.547 0.000 2.802 45 C HA 0.874 5.338 4.460 0.005 0.000 0.307 45 C C -1.411 172.954 174.990 -1.042 0.000 1.222 45 C CA -0.531 58.116 59.018 -0.619 0.000 1.580 45 C CB 0.966 28.452 27.740 -0.423 0.000 2.119 45 C HN 0.717 nan 8.230 nan 0.000 0.479 46 Y N 0.142 119.963 120.300 -0.799 0.000 2.524 46 Y HA 0.634 5.186 4.550 0.004 0.000 0.347 46 Y C 0.166 175.639 175.900 -0.712 0.000 1.005 46 Y CA -0.584 57.064 58.100 -0.753 0.000 1.025 46 Y CB 1.502 39.401 38.460 -0.935 0.000 1.275 46 Y HN 0.831 nan 8.280 nan 0.000 0.460 47 A N 1.620 124.317 122.820 -0.205 0.000 2.276 47 A HA 0.859 5.182 4.320 0.005 0.000 0.316 47 A C -0.669 176.940 177.584 0.041 0.000 1.229 47 A CA -0.348 51.638 52.037 -0.085 0.000 0.851 47 A CB 0.143 19.119 19.000 -0.040 0.000 1.165 47 A HN 0.818 nan 8.150 nan 0.000 0.513 48 A N 4.417 127.315 122.820 0.130 0.000 2.324 48 A HA 0.891 5.214 4.320 0.005 0.000 0.330 48 A C -2.575 175.077 177.584 0.115 0.000 1.165 48 A CA -1.815 50.331 52.037 0.182 0.000 0.813 48 A CB 0.728 19.900 19.000 0.287 0.000 1.197 48 A HN 0.636 nan 8.150 nan 0.000 0.484 49 P HA 0.231 nan 4.420 nan 0.000 0.278 49 P C -0.384 176.955 177.300 0.064 0.000 1.266 49 P CA -0.754 62.387 63.100 0.068 0.000 0.807 49 P CB 0.646 32.382 31.700 0.059 0.000 1.094 50 R N 0.779 121.307 120.500 0.048 0.000 2.638 50 R HA -0.119 4.224 4.340 0.005 0.000 0.268 50 R C 0.278 176.601 176.300 0.039 0.000 1.006 50 R CA 1.073 57.196 56.100 0.039 0.000 1.088 50 R CB -0.677 29.640 30.300 0.029 0.000 0.950 50 R HN 0.633 nan 8.270 nan 0.000 0.419 51 D N 1.279 121.700 120.400 0.035 0.000 2.981 51 D HA -0.201 4.443 4.640 0.005 0.000 0.223 51 D C -1.056 175.271 176.300 0.045 0.000 1.151 51 D CA 0.853 54.873 54.000 0.033 0.000 0.827 51 D CB -1.270 39.546 40.800 0.026 0.000 1.101 51 D HN 0.479 nan 8.370 nan 0.000 0.426 52 C N 1.329 120.665 119.300 0.059 0.000 2.347 52 C HA 0.542 5.005 4.460 0.005 0.000 0.353 52 C C 0.649 175.687 174.990 0.081 0.000 1.273 52 C CA -0.525 58.544 59.018 0.085 0.000 1.861 52 C CB 0.304 28.113 27.740 0.114 0.000 2.420 52 C HN 0.384 nan 8.230 nan 0.000 0.542 53 Q N 4.824 124.682 119.800 0.097 0.000 2.402 53 Q HA 0.226 4.569 4.340 0.005 0.000 0.238 53 Q C 0.769 176.872 176.000 0.172 0.000 1.126 53 Q CA -0.104 55.759 55.803 0.099 0.000 0.904 53 Q CB 0.441 29.226 28.738 0.079 0.000 1.357 53 Q HN 0.912 nan 8.270 nan 0.000 0.491 54 L N 3.142 124.408 121.223 0.071 0.000 2.046 54 L HA -0.044 4.299 4.340 0.005 0.000 0.208 54 L C 0.368 177.278 176.870 0.067 0.000 1.077 54 L CA 0.988 55.812 54.840 -0.028 0.000 0.747 54 L CB -0.146 41.783 42.059 -0.216 0.000 0.896 54 L HN 0.525 nan 8.230 nan 0.000 0.432 55 L N -1.318 119.945 121.223 0.066 0.000 2.409 55 L HA 0.442 4.786 4.340 0.005 0.000 0.262 55 L C -0.863 176.046 176.870 0.065 0.000 0.992 55 L CA -0.397 54.490 54.840 0.079 0.000 0.817 55 L CB 2.300 44.352 42.059 -0.012 0.000 1.350 55 L HN -0.247 nan 8.230 nan 0.000 0.411 56 T N 0.548 115.141 114.554 0.066 0.000 2.809 56 T HA 0.183 4.536 4.350 0.005 0.000 0.284 56 T C -0.404 174.304 174.700 0.013 0.000 0.992 56 T CA -0.515 61.606 62.100 0.035 0.000 0.957 56 T CB 1.646 70.535 68.868 0.035 0.000 0.942 56 T HN 0.542 nan 8.240 nan 0.000 0.439 57 E N 1.622 121.824 120.200 0.003 0.000 2.608 57 E HA 0.176 4.529 4.350 0.005 0.000 0.259 57 E C 1.325 177.923 176.600 -0.003 0.000 0.951 57 E CA 1.387 57.785 56.400 -0.004 0.000 0.945 57 E CB -0.066 29.631 29.700 -0.006 0.000 0.916 57 E HN 1.001 nan 8.360 nan 0.000 0.477 58 G N 3.805 112.601 108.800 -0.005 0.000 2.199 58 G HA2 -0.250 3.713 3.960 0.005 0.000 0.254 58 G HA3 -0.250 3.713 3.960 0.005 0.000 0.254 58 G C -0.065 174.834 174.900 -0.002 0.000 0.982 58 G CA 0.255 45.353 45.100 -0.004 0.000 0.632 58 G HN 0.647 nan 8.290 nan 0.000 0.529 59 D N 2.004 122.405 120.400 0.001 0.000 2.357 59 D HA 0.505 5.148 4.640 0.005 0.000 0.242 59 D C -1.819 174.482 176.300 0.002 0.000 1.153 59 D CA -1.069 52.937 54.000 0.011 0.000 0.918 59 D CB 0.887 41.708 40.800 0.035 0.000 1.181 59 D HN 0.178 nan 8.370 nan 0.000 0.435 60 P HA 0.408 nan 4.420 nan 0.000 0.274 60 P C -0.515 176.773 177.300 -0.019 0.000 1.231 60 P CA -0.539 62.558 63.100 -0.004 0.000 0.790 60 P CB 0.928 32.633 31.700 0.009 0.000 0.951 61 G N 0.632 109.387 108.800 -0.075 0.000 2.752 61 G HA2 0.456 4.419 3.960 0.005 0.000 0.298 61 G HA3 0.456 4.419 3.960 0.005 0.000 0.298 61 G C -1.249 173.551 174.900 -0.165 0.000 1.434 61 G CA -0.607 44.377 45.100 -0.193 0.000 1.004 61 G HN 0.510 nan 8.290 nan 0.000 0.560 62 D N -0.587 119.756 120.400 -0.095 0.000 2.650 62 D HA 0.227 4.870 4.640 0.005 0.000 0.265 62 D C -0.282 176.105 176.300 0.144 0.000 1.339 62 D CA -0.378 53.633 54.000 0.019 0.000 0.816 62 D CB -0.284 40.547 40.800 0.051 0.000 1.091 62 D HN 0.547 nan 8.370 nan 0.000 0.483 63 Y N -0.851 119.490 120.300 0.068 0.000 2.562 63 Y HA 0.679 5.230 4.550 0.002 0.000 0.345 63 Y C -1.342 174.624 175.900 0.109 0.000 1.045 63 Y CA -1.827 56.350 58.100 0.130 0.000 1.028 63 Y CB 0.906 39.503 38.460 0.228 0.000 1.297 63 Y HN -0.104 nan 8.280 nan 0.000 0.463 64 L N 1.286 122.668 121.223 0.266 0.000 2.303 64 L HA 0.887 5.230 4.340 0.005 0.000 0.266 64 L C -1.580 175.424 176.870 0.223 0.000 1.011 64 L CA -1.634 53.299 54.840 0.155 0.000 0.818 64 L CB 1.904 44.016 42.059 0.089 0.000 1.326 64 L HN 0.726 nan 8.230 nan 0.000 0.435 65 L N 1.939 123.234 121.223 0.119 0.000 2.381 65 L HA 0.517 4.860 4.340 0.005 0.000 0.274 65 L C -1.198 175.710 176.870 0.064 0.000 0.988 65 L CA -0.715 54.187 54.840 0.102 0.000 0.824 65 L CB 1.894 43.885 42.059 -0.112 0.000 1.263 65 L HN 0.447 nan 8.230 nan 0.000 0.410 66 L N 4.642 125.924 121.223 0.099 0.000 2.260 66 L HA 0.353 4.696 4.340 0.005 0.000 0.289 66 L C 0.015 176.921 176.870 0.059 0.000 1.057 66 L CA -0.176 54.693 54.840 0.049 0.000 0.811 66 L CB 0.922 42.996 42.059 0.024 0.000 1.184 66 L HN 0.344 nan 8.230 nan 0.000 0.429 67 I N 5.490 126.076 120.570 0.027 0.000 2.379 67 I HA 0.073 4.246 4.170 0.005 0.000 0.290 67 I C 1.144 177.257 176.117 -0.007 0.000 1.063 67 I CA 0.199 61.517 61.300 0.030 0.000 1.351 67 I CB 0.801 38.805 38.000 0.007 0.000 1.410 67 I HN 0.638 nan 8.210 nan 0.000 0.505 68 L N 4.705 125.900 121.223 -0.046 0.000 2.253 68 L HA 0.082 4.425 4.340 0.005 0.000 0.205 68 L C 0.968 177.821 176.870 -0.030 0.000 1.078 68 L CA 0.648 55.430 54.840 -0.097 0.000 0.805 68 L CB -0.148 41.696 42.059 -0.359 0.000 0.963 68 L HN 0.767 nan 8.230 nan 0.000 0.459 69 T N -2.791 111.750 114.554 -0.021 0.000 2.868 69 T HA 0.711 5.064 4.350 0.005 0.000 0.306 69 T C -0.134 174.580 174.700 0.023 0.000 1.224 69 T CA -0.167 61.941 62.100 0.014 0.000 1.012 69 T CB 2.359 71.246 68.868 0.032 0.000 1.221 69 T HN 0.403 nan 8.240 nan 0.000 0.499 70 G N 0.688 109.504 108.800 0.025 0.000 2.472 70 G HA2 0.248 4.211 3.960 0.005 0.000 0.205 70 G HA3 0.248 4.211 3.960 0.005 0.000 0.205 70 G C -0.908 174.003 174.900 0.018 0.000 1.270 70 G CA 0.029 45.145 45.100 0.027 0.000 0.974 70 G HN 1.198 nan 8.290 nan 0.000 0.542 71 E N -1.697 118.513 120.200 0.017 0.000 2.354 71 E HA 0.581 4.934 4.350 0.005 0.000 0.283 71 E C -1.395 175.206 176.600 0.002 0.000 0.938 71 E CA -0.793 55.612 56.400 0.007 0.000 0.777 71 E CB 2.284 31.988 29.700 0.007 0.000 1.222 71 E HN 0.896 nan 8.360 nan 0.000 0.423 72 V N 3.609 123.518 119.914 -0.008 0.000 2.638 72 V HA 0.435 4.559 4.120 0.005 0.000 0.306 72 V C -0.747 175.337 176.094 -0.018 0.000 1.052 72 V CA -1.109 61.181 62.300 -0.017 0.000 0.885 72 V CB 2.038 33.840 31.823 -0.034 0.000 0.999 72 V HN 0.642 nan 8.190 nan 0.000 0.424 73 N N 2.627 121.318 118.700 -0.016 0.000 2.434 73 N HA 0.445 5.188 4.740 0.005 0.000 0.272 73 N C -0.619 174.877 175.510 -0.023 0.000 1.040 73 N CA -0.213 52.826 53.050 -0.018 0.000 0.956 73 N CB 2.103 40.583 38.487 -0.013 0.000 1.108 73 N HN 0.420 nan 8.380 nan 0.000 0.481 74 V N 4.454 124.351 119.914 -0.028 0.000 2.383 74 V HA 0.459 4.582 4.120 0.005 0.000 0.275 74 V C 0.590 176.665 176.094 -0.032 0.000 1.036 74 V CA -0.653 61.627 62.300 -0.032 0.000 0.889 74 V CB 0.319 32.119 31.823 -0.039 0.000 0.985 74 V HN 0.512 nan 8.190 nan 0.000 0.459 75 I N 2.071 122.625 120.570 -0.026 0.000 2.828 75 I HA 0.837 5.010 4.170 0.005 0.000 0.302 75 I C -0.886 175.217 176.117 -0.022 0.000 1.101 75 I CA -1.002 60.284 61.300 -0.024 0.000 1.031 75 I CB 2.434 40.424 38.000 -0.017 0.000 1.231 75 I HN 0.522 nan 8.210 nan 0.000 0.427 76 K N 2.248 122.635 120.400 -0.023 0.000 2.498 76 K HA 0.269 4.592 4.320 0.005 0.000 0.254 76 K C -1.591 175.000 176.600 -0.015 0.000 0.933 76 K CA -0.612 55.663 56.287 -0.019 0.000 0.806 76 K CB 1.923 34.408 32.500 -0.024 0.000 1.301 76 K HN 0.737 nan 8.250 nan 0.000 0.432 77 D N 4.413 124.806 120.400 -0.011 0.000 2.422 77 D HA 0.192 4.836 4.640 0.005 0.000 0.227 77 D C -0.582 175.714 176.300 -0.008 0.000 1.190 77 D CA -0.127 53.868 54.000 -0.009 0.000 0.905 77 D CB 0.035 40.831 40.800 -0.006 0.000 1.034 77 D HN 0.409 nan 8.370 nan 0.000 0.507 78 I N 5.145 125.710 120.570 -0.009 0.000 2.325 78 I HA 0.192 4.365 4.170 0.005 0.000 0.291 78 I C -1.867 174.247 176.117 -0.004 0.000 1.019 78 I CA -2.053 59.243 61.300 -0.007 0.000 1.302 78 I CB 1.301 39.294 38.000 -0.011 0.000 1.401 78 I HN 0.133 nan 8.210 nan 0.000 0.485 79 P HA -0.024 nan 4.420 nan 0.000 0.261 79 P C 0.639 177.939 177.300 -0.000 0.000 1.173 79 P CA 1.183 64.284 63.100 0.000 0.000 0.760 79 P CB 0.207 31.909 31.700 0.003 0.000 0.783 80 N N 1.242 119.942 118.700 -0.001 0.000 2.936 80 N HA -0.289 4.454 4.740 0.005 0.000 0.236 80 N C 0.894 176.403 175.510 -0.003 0.000 0.930 80 N CA 2.103 55.152 53.050 -0.001 0.000 0.966 80 N CB -2.474 36.013 38.487 0.000 0.000 1.090 80 N HN 0.613 nan 8.380 nan 0.000 0.592 81 K N -1.602 118.796 120.400 -0.004 0.000 2.511 81 K HA 0.490 4.813 4.320 0.005 0.000 0.209 81 K C 1.303 177.898 176.600 -0.007 0.000 1.301 81 K CA 0.463 56.746 56.287 -0.006 0.000 0.967 81 K CB 1.335 33.830 32.500 -0.009 0.000 1.109 81 K HN 1.523 nan 8.250 nan 0.000 0.561 82 G N 2.148 110.944 108.800 -0.007 0.000 2.615 82 G HA2 -0.211 3.752 3.960 0.005 0.000 0.218 82 G HA3 -0.211 3.752 3.960 0.005 0.000 0.218 82 G C -0.712 174.183 174.900 -0.009 0.000 1.339 82 G CA -0.749 44.347 45.100 -0.007 0.000 0.884 82 G HN 0.000 nan 8.290 nan 0.000 0.559 83 I N 1.400 121.964 120.570 -0.009 0.000 2.452 83 I HA 0.472 4.645 4.170 0.005 0.000 0.287 83 I C 0.711 176.820 176.117 -0.013 0.000 1.079 83 I CA 0.509 61.803 61.300 -0.011 0.000 1.387 83 I CB 0.571 38.566 38.000 -0.009 0.000 1.404 83 I HN 0.719 nan 8.210 nan 0.000 0.522 84 Q N 3.426 123.216 119.800 -0.017 0.000 2.416 84 Q HA 0.431 4.774 4.340 0.005 0.000 0.281 84 Q C -1.100 174.884 176.000 -0.027 0.000 1.067 84 Q CA -0.635 55.155 55.803 -0.021 0.000 0.809 84 Q CB 2.240 30.964 28.738 -0.024 0.000 1.418 84 Q HN 0.652 nan 8.270 nan 0.000 0.411 85 T N 3.758 118.296 114.554 -0.028 0.000 2.737 85 T HA 0.235 4.588 4.350 0.005 0.000 0.296 85 T C 1.131 175.804 174.700 -0.045 0.000 0.922 85 T CA -0.143 61.938 62.100 -0.032 0.000 1.079 85 T CB -0.013 68.838 68.868 -0.027 0.000 0.892 85 T HN 0.580 nan 8.240 nan 0.000 0.514 86 I N 0.462 121.000 120.570 -0.054 0.000 3.462 86 I HA 0.626 4.800 4.170 0.005 0.000 0.290 86 I C 0.775 176.844 176.117 -0.080 0.000 1.236 86 I CA -0.290 60.964 61.300 -0.077 0.000 1.418 86 I CB 0.197 38.142 38.000 -0.092 0.000 1.102 86 I HN 0.516 nan 8.210 nan 0.000 0.441 87 A N 0.909 123.693 122.820 -0.061 0.000 2.604 87 A HA 0.716 5.039 4.320 0.005 0.000 0.295 87 A C -1.330 176.231 177.584 -0.039 0.000 1.067 87 A CA -0.772 51.232 52.037 -0.054 0.000 0.683 87 A CB 1.374 20.339 19.000 -0.059 0.000 1.281 87 A HN 0.159 nan 8.150 nan 0.000 0.407 88 K N 0.824 121.204 120.400 -0.033 0.000 2.426 88 K HA 0.633 4.956 4.320 0.005 0.000 0.254 88 K C -0.817 175.771 176.600 -0.021 0.000 0.936 88 K CA -0.665 55.607 56.287 -0.024 0.000 0.801 88 K CB 2.285 34.773 32.500 -0.020 0.000 1.139 88 K HN 0.952 nan 8.250 nan 0.000 0.424 89 V N -1.102 118.801 119.914 -0.019 0.000 3.001 89 V HA 0.943 5.066 4.120 0.005 0.000 0.314 89 V C -0.148 175.940 176.094 -0.011 0.000 1.099 89 V CA -0.486 61.804 62.300 -0.015 0.000 0.989 89 V CB 1.759 33.571 31.823 -0.019 0.000 1.040 89 V HN 0.832 nan 8.190 nan 0.000 0.434 90 G N 0.316 109.112 108.800 -0.006 0.000 3.166 90 G HA2 0.771 4.734 3.960 0.005 0.000 0.267 90 G HA3 0.771 4.734 3.960 0.005 0.000 0.267 90 G C -0.125 174.775 174.900 0.000 0.000 1.256 90 G CA -0.492 44.607 45.100 -0.001 0.000 0.859 90 G HN 1.646 nan 8.290 nan 0.000 0.590 91 A N -1.277 121.546 122.820 0.005 0.000 2.546 91 A HA 0.495 4.818 4.320 0.005 0.000 0.243 91 A C 1.516 179.100 177.584 -0.000 0.000 1.063 91 A CA 1.674 53.714 52.037 0.005 0.000 0.757 91 A CB -0.523 18.483 19.000 0.011 0.000 0.991 91 A HN 2.635 nan 8.150 nan 0.000 0.503 92 G N 0.680 109.477 108.800 -0.005 0.000 2.232 92 G HA2 0.166 4.129 3.960 0.005 0.000 0.226 92 G HA3 0.166 4.129 3.960 0.005 0.000 0.226 92 G C 0.644 175.538 174.900 -0.010 0.000 0.996 92 G CA 0.420 45.514 45.100 -0.010 0.000 0.626 92 G HN 2.196 nan 8.290 nan 0.000 0.509 93 A N 0.001 122.816 122.820 -0.008 0.000 2.386 93 A HA 0.714 5.037 4.320 0.005 0.000 0.248 93 A C 0.244 177.824 177.584 -0.008 0.000 1.082 93 A CA 0.324 52.356 52.037 -0.008 0.000 0.789 93 A CB 0.313 19.306 19.000 -0.011 0.000 1.025 93 A HN 0.841 nan 8.150 nan 0.000 0.490 94 I N 1.707 122.274 120.570 -0.005 0.000 2.433 94 I HA 0.477 4.650 4.170 0.005 0.000 0.292 94 I C -0.208 175.904 176.117 -0.008 0.000 1.001 94 I CA -0.290 61.009 61.300 -0.001 0.000 1.119 94 I CB 1.435 39.439 38.000 0.007 0.000 1.289 94 I HN 0.676 nan 8.210 nan 0.000 0.438 95 I N 1.286 121.845 120.570 -0.017 0.000 2.934 95 I HA 0.865 5.038 4.170 0.005 0.000 0.306 95 I C 0.761 176.857 176.117 -0.034 0.000 1.110 95 I CA -0.726 60.554 61.300 -0.033 0.000 1.019 95 I CB 2.173 40.138 38.000 -0.058 0.000 1.227 95 I HN 0.728 nan 8.210 nan 0.000 0.434 96 G N 1.667 110.438 108.800 -0.049 0.000 2.184 96 G HA2 -0.237 3.726 3.960 0.005 0.000 0.264 96 G HA3 -0.237 3.726 3.960 0.005 0.000 0.264 96 G C 0.227 175.096 174.900 -0.052 0.000 0.975 96 G CA 0.475 45.528 45.100 -0.078 0.000 0.642 96 G HN 1.120 nan 8.290 nan 0.000 0.536 102 D N 1.284 121.688 120.400 0.007 0.000 2.474 102 D HA 0.361 5.004 4.640 0.005 0.000 0.213 102 D C 1.009 177.309 176.300 0.001 0.000 1.120 102 D CA 0.667 54.670 54.000 0.006 0.000 0.836 102 D CB 0.576 41.380 40.800 0.007 0.000 1.019 102 D HN 0.387 nan 8.370 nan 0.000 0.507 106 R N 0.609 121.089 120.500 -0.032 0.000 2.585 106 R HA 0.233 4.576 4.340 0.005 0.000 0.275 106 R C 1.246 177.534 176.300 -0.020 0.000 1.018 106 R CA 0.713 56.790 56.100 -0.037 0.000 1.072 106 R CB 0.098 30.374 30.300 -0.040 0.000 0.953 106 R HN 0.736 nan 8.270 nan 0.000 0.419 107 S N 0.690 116.379 115.700 -0.018 0.000 2.461 107 S HA 0.148 4.621 4.470 0.005 0.000 0.228 107 S C 0.717 175.310 174.600 -0.011 0.000 1.005 107 S CA 0.387 58.582 58.200 -0.008 0.000 0.942 107 S CB 0.342 63.543 63.200 0.001 0.000 0.776 107 S HN 0.735 nan 8.310 nan 0.000 0.514 108 A N 0.262 123.071 122.820 -0.017 0.000 2.610 108 A HA 0.723 5.046 4.320 0.005 0.000 0.291 108 A C -0.657 176.916 177.584 -0.017 0.000 1.086 108 A CA -0.704 51.322 52.037 -0.018 0.000 0.677 108 A CB 0.919 19.904 19.000 -0.025 0.000 1.278 108 A HN 0.182 nan 8.150 nan 0.000 0.414 109 S N -0.571 115.122 115.700 -0.013 0.000 2.585 109 S HA 0.554 5.027 4.470 0.005 0.000 0.277 109 S C -0.591 174.001 174.600 -0.013 0.000 1.241 109 S CA -0.256 57.941 58.200 -0.006 0.000 1.041 109 S CB 0.703 63.903 63.200 0.001 0.000 0.987 109 S HN 0.782 nan 8.310 nan 0.000 0.512 110 C N 3.108 122.400 119.300 -0.012 0.000 2.364 110 C HA 0.653 5.117 4.460 0.005 0.000 0.324 110 C C -0.258 174.723 174.990 -0.015 0.000 1.234 110 C CA -0.751 58.251 59.018 -0.026 0.000 1.417 110 C CB 0.252 27.961 27.740 -0.052 0.000 2.101 110 C HN 0.628 nan 8.230 nan 0.000 0.466 111 V N 3.187 123.094 119.914 -0.011 0.000 2.448 111 V HA 0.641 4.765 4.120 0.005 0.000 0.295 111 V C 0.522 176.616 176.094 0.001 0.000 1.025 111 V CA -0.389 61.913 62.300 0.004 0.000 0.859 111 V CB 1.675 33.503 31.823 0.009 0.000 0.988 111 V HN 1.017 nan 8.190 nan 0.000 0.431 112 A N 3.409 126.236 122.820 0.012 0.000 2.476 112 A HA 0.376 4.699 4.320 0.005 0.000 0.275 112 A C 1.334 178.931 177.584 0.023 0.000 1.133 112 A CA 0.486 52.536 52.037 0.021 0.000 0.797 112 A CB 0.153 19.183 19.000 0.049 0.000 1.081 112 A HN 1.202 nan 8.150 nan 0.000 0.510 113 S N 2.688 118.397 115.700 0.016 0.000 2.501 113 S HA 0.277 4.750 4.470 0.005 0.000 0.220 113 S C 0.427 175.038 174.600 0.018 0.000 0.997 113 S CA 0.176 58.385 58.200 0.014 0.000 0.919 113 S CB -0.356 62.849 63.200 0.007 0.000 0.778 113 S HN 0.551 nan 8.310 nan 0.000 0.523 114 L N 0.666 121.903 121.223 0.023 0.000 2.327 114 L HA 0.574 4.917 4.340 0.005 0.000 0.258 114 L C -2.900 173.992 176.870 0.037 0.000 1.024 114 L CA -3.070 51.785 54.840 0.026 0.000 0.825 114 L CB 1.874 43.947 42.059 0.022 0.000 1.386 114 L HN -0.185 nan 8.230 nan 0.000 0.417 115 P HA 0.059 nan 4.420 nan 0.000 0.262 115 P C -1.120 176.213 177.300 0.054 0.000 1.182 115 P CA 0.246 63.375 63.100 0.048 0.000 0.761 115 P CB 0.437 32.160 31.700 0.039 0.000 0.795 116 T N 3.023 117.625 114.554 0.080 0.000 2.937 116 T HA 0.276 4.629 4.350 0.005 0.000 0.297 116 T C -0.894 173.887 174.700 0.134 0.000 0.991 116 T CA -0.635 61.527 62.100 0.103 0.000 0.990 116 T CB 0.858 69.797 68.868 0.118 0.000 0.991 116 T HN 0.234 nan 8.240 nan 0.000 0.440 117 D N 3.088 123.513 120.400 0.041 0.000 2.175 117 D HA 0.657 5.300 4.640 0.005 0.000 0.248 117 D C -0.325 175.938 176.300 -0.062 0.000 1.047 117 D CA -0.183 53.752 54.000 -0.108 0.000 0.883 117 D CB 1.555 42.214 40.800 -0.236 0.000 1.180 117 D HN 0.519 nan 8.370 nan 0.000 0.438 118 F N -1.278 118.539 119.950 -0.222 0.000 2.668 118 F HA 0.716 5.245 4.527 0.004 0.000 0.309 118 F C -1.416 174.274 175.800 -0.183 0.000 1.117 118 F CA -1.410 56.478 58.000 -0.186 0.000 0.951 118 F CB 1.013 39.959 39.000 -0.090 0.000 1.323 118 F HN 0.307 nan 8.300 nan 0.000 0.451 119 A N 1.593 124.437 122.820 0.040 0.000 2.312 119 A HA 0.810 5.134 4.320 0.005 0.000 0.328 119 A C -1.272 176.431 177.584 0.198 0.000 1.158 119 A CA -0.863 51.182 52.037 0.015 0.000 0.821 119 A CB 1.363 20.358 19.000 -0.007 0.000 1.170 119 A HN 0.813 nan 8.150 nan 0.000 0.490 120 V N 2.359 122.374 119.914 0.168 0.000 2.459 120 V HA 0.459 4.582 4.120 0.005 0.000 0.295 120 V C -0.772 175.480 176.094 0.263 0.000 1.029 120 V CA -0.443 62.000 62.300 0.239 0.000 0.874 120 V CB 1.301 33.201 31.823 0.128 0.000 0.985 120 V HN 0.757 nan 8.190 nan 0.000 0.438 121 L N 5.488 126.881 121.223 0.284 0.000 2.319 121 L HA 0.645 4.988 4.340 0.005 0.000 0.281 121 L C 0.392 177.455 176.870 0.321 0.000 1.005 121 L CA 0.258 55.268 54.840 0.283 0.000 0.828 121 L CB 1.803 43.979 42.059 0.195 0.000 1.227 121 L HN 0.811 nan 8.230 nan 0.000 0.415 122 S N 3.952 119.869 115.700 0.362 0.000 2.652 122 S HA 0.416 4.890 4.470 0.005 0.000 0.270 122 S C 1.131 175.855 174.600 0.206 0.000 1.243 122 S CA -0.457 57.949 58.200 0.343 0.000 0.999 122 S CB 1.285 64.749 63.200 0.439 0.000 0.973 122 S HN 0.780 nan 8.310 nan 0.000 0.544 123 R N 0.309 120.910 120.500 0.168 0.000 2.081 123 R HA -0.125 4.218 4.340 0.005 0.000 0.235 123 R C 0.971 177.328 176.300 0.095 0.000 1.131 123 R CA 1.886 58.055 56.100 0.114 0.000 0.960 123 R CB -0.605 29.744 30.300 0.082 0.000 0.856 123 R HN 0.755 nan 8.270 nan 0.000 0.436 124 D N 0.303 120.725 120.400 0.037 0.000 2.123 124 D HA -0.153 4.490 4.640 0.005 0.000 0.196 124 D C 1.708 177.970 176.300 -0.064 0.000 0.992 124 D CA 1.613 55.583 54.000 -0.050 0.000 0.833 124 D CB -0.265 40.456 40.800 -0.131 0.000 0.954 124 D HN 0.388 nan 8.370 nan 0.000 0.455 125 A N 0.596 123.331 122.820 -0.143 0.000 1.902 125 A HA -0.136 4.187 4.320 0.005 0.000 0.217 125 A C 2.168 179.853 177.584 0.169 0.000 1.181 125 A CA 1.048 53.112 52.037 0.045 0.000 0.623 125 A CB -0.754 18.339 19.000 0.155 0.000 0.818 125 A HN 0.257 nan 8.150 nan 0.000 0.443 126 L N -1.634 119.657 121.223 0.114 0.000 2.046 126 L HA -0.160 4.183 4.340 0.005 0.000 0.208 126 L C 2.285 179.207 176.870 0.087 0.000 1.077 126 L CA 2.337 57.218 54.840 0.068 0.000 0.747 126 L CB -0.813 41.292 42.059 0.078 0.000 0.896 126 L HN 0.530 nan 8.230 nan 0.000 0.432 127 Y N -0.594 119.716 120.300 0.016 0.000 2.242 127 Y HA -0.264 4.288 4.550 0.005 0.000 0.291 127 Y C 2.639 178.563 175.900 0.041 0.000 1.137 127 Y CA 1.902 60.013 58.100 0.018 0.000 1.181 127 Y CB -0.206 38.260 38.460 0.010 0.000 0.989 127 Y HN 0.218 nan 8.280 nan 0.000 0.527 128 Q N -0.054 119.891 119.800 0.241 0.000 2.079 128 Q HA -0.171 4.172 4.340 0.005 0.000 0.200 128 Q C 2.219 178.336 176.000 0.195 0.000 0.974 128 Q CA 1.343 57.284 55.803 0.229 0.000 0.840 128 Q CB -1.008 27.904 28.738 0.291 0.000 0.898 128 Q HN 0.699 nan 8.270 nan 0.000 0.430 129 L N 0.215 121.494 121.223 0.093 0.000 2.017 129 L HA -0.064 4.279 4.340 0.005 0.000 0.208 129 L C 2.178 179.018 176.870 -0.049 0.000 1.073 129 L CA 1.765 56.540 54.840 -0.109 0.000 0.745 129 L CB -0.459 41.335 42.059 -0.441 0.000 0.894 129 L HN 0.268 nan 8.230 nan 0.000 0.432 130 L N -0.523 120.648 121.223 -0.087 0.000 2.046 130 L HA -0.177 4.166 4.340 0.005 0.000 0.208 130 L C 2.729 179.518 176.870 -0.135 0.000 1.077 130 L CA 1.154 55.922 54.840 -0.120 0.000 0.747 130 L CB -1.100 40.861 42.059 -0.163 0.000 0.896 130 L HN 0.391 nan 8.230 nan 0.000 0.432 131 A N -0.252 122.465 122.820 -0.171 0.000 1.902 131 A HA -0.105 4.218 4.320 0.005 0.000 0.217 131 A C 1.339 178.901 177.584 -0.036 0.000 1.181 131 A CA 1.204 53.161 52.037 -0.133 0.000 0.623 131 A CB -0.456 18.466 19.000 -0.130 0.000 0.818 131 A HN 0.398 nan 8.150 nan 0.000 0.443 135 K N 0.298 120.653 120.400 -0.074 0.000 2.062 135 K HA 0.030 4.353 4.320 0.005 0.000 0.205 135 K C 1.953 178.487 176.600 -0.110 0.000 1.051 135 K CA 1.219 57.455 56.287 -0.085 0.000 0.941 135 K CB -0.138 32.316 32.500 -0.077 0.000 0.719 135 K HN 0.010 nan 8.250 nan 0.000 0.440 136 L N 1.423 122.588 121.223 -0.096 0.000 2.042 136 L HA -0.114 4.230 4.340 0.005 0.000 0.210 136 L C 2.117 178.957 176.870 -0.051 0.000 1.076 136 L CA 2.103 56.895 54.840 -0.080 0.000 0.749 136 L CB -1.164 40.892 42.059 -0.006 0.000 0.893 136 L HN 0.229 nan 8.230 nan 0.000 0.432 137 G N -0.811 107.960 108.800 -0.047 0.000 2.476 137 G HA2 -0.377 3.586 3.960 0.005 0.000 0.218 137 G HA3 -0.377 3.586 3.960 0.005 0.000 0.218 137 G C 1.403 176.268 174.900 -0.058 0.000 1.164 137 G CA 1.141 46.215 45.100 -0.044 0.000 0.768 137 G HN 0.626 nan 8.290 nan 0.000 0.560 138 N N 0.395 119.040 118.700 -0.092 0.000 2.021 138 N HA -0.166 4.577 4.740 0.005 0.000 0.198 138 N C 2.211 177.629 175.510 -0.154 0.000 1.041 138 N CA 1.574 54.549 53.050 -0.125 0.000 0.862 138 N CB -0.190 38.219 38.487 -0.130 0.000 1.048 138 N HN 0.307 nan 8.380 nan 0.000 0.427 139 K N 0.567 120.847 120.400 -0.199 0.000 2.032 139 K HA -0.101 4.222 4.320 0.005 0.000 0.209 139 K C 2.124 178.737 176.600 0.022 0.000 1.048 139 K CA 1.034 57.135 56.287 -0.310 0.000 0.927 139 K CB -0.249 31.697 32.500 -0.924 0.000 0.712 139 K HN 0.026 nan 8.250 nan 0.000 0.441 140 V N 2.059 122.074 119.914 0.167 0.000 2.287 140 V HA -0.261 3.862 4.120 0.005 0.000 0.248 140 V C 2.237 178.389 176.094 0.095 0.000 1.053 140 V CA 1.723 64.172 62.300 0.248 0.000 1.027 140 V CB -0.490 31.431 31.823 0.162 0.000 0.646 140 V HN 0.281 nan 8.190 nan 0.000 0.447 141 L N -0.797 120.431 121.223 0.009 0.000 2.093 141 L HA -0.139 4.205 4.340 0.005 0.000 0.208 141 L C 2.483 179.311 176.870 -0.069 0.000 1.085 141 L CA 1.088 55.909 54.840 -0.032 0.000 0.755 141 L CB -0.585 41.437 42.059 -0.061 0.000 0.904 141 L HN 0.249 nan 8.230 nan 0.000 0.435 142 I N 0.235 120.725 120.570 -0.134 0.000 2.163 142 I HA -0.281 3.892 4.170 0.005 0.000 0.243 142 I C 2.770 178.857 176.117 -0.051 0.000 1.085 142 I CA 1.399 62.574 61.300 -0.208 0.000 1.347 142 I CB -0.995 36.763 38.000 -0.404 0.000 1.044 142 I HN 0.299 nan 8.210 nan 0.000 0.408 143 R N 1.552 122.081 120.500 0.048 0.000 2.091 143 R HA -0.138 4.205 4.340 0.005 0.000 0.238 143 R C 2.216 178.549 176.300 0.054 0.000 1.136 143 R CA 1.570 57.730 56.100 0.100 0.000 0.959 143 R CB -0.759 29.651 30.300 0.183 0.000 0.856 143 R HN 0.346 nan 8.270 nan 0.000 0.437 144 L N -0.210 121.035 121.223 0.037 0.000 2.093 144 L HA -0.099 4.244 4.340 0.005 0.000 0.208 144 L C 2.330 179.211 176.870 0.017 0.000 1.085 144 L CA 0.905 55.761 54.840 0.026 0.000 0.755 144 L CB -0.429 41.644 42.059 0.023 0.000 0.904 144 L HN 0.197 nan 8.230 nan 0.000 0.435 145 L N -0.583 120.638 121.223 -0.004 0.000 2.012 145 L HA -0.266 4.077 4.340 0.005 0.000 0.210 145 L C 2.709 179.589 176.870 0.017 0.000 1.073 145 L CA 1.534 56.368 54.840 -0.010 0.000 0.748 145 L CB -0.446 41.583 42.059 -0.051 0.000 0.891 145 L HN 0.324 nan 8.230 nan 0.000 0.431 146 Q N -0.693 119.125 119.800 0.030 0.000 2.167 146 Q HA -0.209 4.134 4.340 0.005 0.000 0.202 146 Q C 2.198 178.232 176.000 0.058 0.000 0.970 146 Q CA 1.094 56.930 55.803 0.056 0.000 0.855 146 Q CB -0.180 28.603 28.738 0.076 0.000 0.911 146 Q HN 0.360 nan 8.270 nan 0.000 0.438 147 L N 0.594 121.846 121.223 0.049 0.000 2.012 147 L HA -0.199 4.145 4.340 0.005 0.000 0.210 147 L C 1.888 178.795 176.870 0.061 0.000 1.073 147 L CA 1.740 56.609 54.840 0.048 0.000 0.748 147 L CB -0.367 41.714 42.059 0.037 0.000 0.891 147 L HN 0.178 nan 8.230 nan 0.000 0.431 148 L N -0.867 120.393 121.223 0.062 0.000 2.056 148 L HA -0.164 4.179 4.340 0.005 0.000 0.207 148 L C 2.602 179.550 176.870 0.130 0.000 1.078 148 L CA 1.662 56.556 54.840 0.090 0.000 0.749 148 L CB -1.031 41.070 42.059 0.069 0.000 0.901 148 L HN 0.552 nan 8.230 nan 0.000 0.433 149 T N -2.619 111.990 114.554 0.092 0.000 2.777 149 T HA -0.127 4.227 4.350 0.005 0.000 0.266 149 T C 1.969 176.757 174.700 0.147 0.000 1.040 149 T CA 0.923 63.085 62.100 0.104 0.000 1.141 149 T CB -0.437 68.464 68.868 0.055 0.000 0.868 149 T HN 0.278 nan 8.240 nan 0.000 0.444 150 A N 1.895 124.780 122.820 0.108 0.000 1.908 150 A HA -0.053 4.270 4.320 0.005 0.000 0.218 150 A C 2.530 180.176 177.584 0.103 0.000 1.181 150 A CA 1.852 53.946 52.037 0.096 0.000 0.627 150 A CB -0.834 18.206 19.000 0.068 0.000 0.818 150 A HN 0.559 nan 8.150 nan 0.000 0.445 151 R N -2.054 118.510 120.500 0.107 0.000 2.092 151 R HA -0.098 4.245 4.340 0.005 0.000 0.231 151 R C 1.914 178.280 176.300 0.111 0.000 1.119 151 R CA 1.598 57.746 56.100 0.081 0.000 0.970 151 R CB -0.389 29.955 30.300 0.073 0.000 0.864 151 R HN 0.497 nan 8.270 nan 0.000 0.440 152 F N 1.040 121.034 119.950 0.073 0.000 2.113 152 F HA -0.092 4.440 4.527 0.007 0.000 0.297 152 F C 2.208 178.110 175.800 0.171 0.000 1.103 152 F CA 1.551 59.644 58.000 0.155 0.000 1.248 152 F CB 0.017 39.101 39.000 0.140 0.000 0.999 152 F HN -0.081 nan 8.300 nan 0.000 0.475 153 R N -0.130 120.564 120.500 0.324 0.000 2.073 153 R HA -0.173 4.170 4.340 0.005 0.000 0.234 153 R C 2.311 178.674 176.300 0.106 0.000 1.134 153 R CA 1.492 57.723 56.100 0.218 0.000 0.952 153 R CB -0.664 29.732 30.300 0.159 0.000 0.850 153 R HN 0.277 nan 8.270 nan 0.000 0.433 154 E N 0.742 120.977 120.200 0.059 0.000 2.051 154 E HA -0.134 4.220 4.350 0.005 0.000 0.192 154 E C 1.838 178.402 176.600 -0.060 0.000 0.991 154 E CA 1.533 57.936 56.400 0.005 0.000 0.799 154 E CB 0.072 29.772 29.700 -0.001 0.000 0.748 154 E HN 0.151 nan 8.360 nan 0.000 0.449 155 S N -0.266 115.354 115.700 -0.133 0.000 2.368 155 S HA -0.120 4.353 4.470 0.005 0.000 0.224 155 S C 1.773 176.114 174.600 -0.432 0.000 1.029 155 S CA 1.052 59.062 58.200 -0.318 0.000 0.988 155 S CB -0.356 62.570 63.200 -0.456 0.000 0.838 155 S HN 0.347 nan 8.310 nan 0.000 0.462 156 Y N 1.689 121.873 120.300 -0.194 0.000 2.519 156 Y HA 0.070 4.626 4.550 0.010 0.000 0.287 156 Y C 1.948 177.804 175.900 -0.074 0.000 1.128 156 Y CA 0.132 58.128 58.100 -0.174 0.000 1.282 156 Y CB -0.199 38.097 38.460 -0.273 0.000 1.027 156 Y HN 0.151 nan 8.280 nan 0.000 0.551 157 D N -0.139 120.291 120.400 0.050 0.000 2.144 157 D HA -0.144 4.499 4.640 0.005 0.000 0.200 157 D C 2.175 178.475 176.300 -0.000 0.000 0.978 157 D CA 1.056 55.076 54.000 0.035 0.000 0.833 157 D CB -0.089 40.728 40.800 0.029 0.000 0.961 157 D HN 0.260 nan 8.370 nan 0.000 0.470 158 R N -0.037 120.437 120.500 -0.043 0.000 2.075 158 R HA 0.090 4.433 4.340 0.005 0.000 0.226 158 R C 2.252 178.514 176.300 -0.064 0.000 1.114 158 R CA 0.645 56.710 56.100 -0.058 0.000 0.972 158 R CB -0.038 30.209 30.300 -0.088 0.000 0.869 158 R HN 0.099 nan 8.270 nan 0.000 0.437 159 I N 0.263 120.771 120.570 -0.103 0.000 2.494 159 I HA -0.149 4.024 4.170 0.005 0.000 0.250 159 I C 1.905 178.024 176.117 0.005 0.000 1.112 159 I CA 0.496 61.741 61.300 -0.092 0.000 1.438 159 I CB 0.022 37.880 38.000 -0.238 0.000 1.111 159 I HN 0.165 nan 8.210 nan 0.000 0.431 160 L N 0.995 122.262 121.223 0.072 0.000 2.042 160 L HA -0.158 4.185 4.340 0.005 0.000 0.210 160 L C -0.430 176.467 176.870 0.044 0.000 1.076 160 L CA 1.581 56.476 54.840 0.091 0.000 0.749 160 L CB -1.908 40.216 42.059 0.108 0.000 0.893 160 L HN 0.215 nan 8.230 nan 0.000 0.432 161 P HA -0.134 nan 4.420 nan 0.000 0.230 161 P C 0.866 178.171 177.300 0.009 0.000 1.158 161 P CA 1.216 64.326 63.100 0.016 0.000 0.769 161 P CB 0.008 31.714 31.700 0.011 0.000 0.807 162 K N -0.941 119.462 120.400 0.006 0.000 2.404 162 K HA 0.083 4.406 4.320 0.005 0.000 0.194 162 K C 0.708 177.311 176.600 0.006 0.000 1.023 162 K CA 0.182 56.469 56.287 0.000 0.000 1.094 162 K CB -0.094 32.399 32.500 -0.011 0.000 0.841 162 K HN 0.239 nan 8.250 nan 0.000 0.523 163 T N -0.751 113.812 114.554 0.016 0.000 2.904 163 T HA 0.385 4.738 4.350 0.005 0.000 0.290 163 T C -0.181 174.527 174.700 0.014 0.000 1.018 163 T CA -0.753 61.358 62.100 0.019 0.000 1.075 163 T CB 1.000 69.887 68.868 0.032 0.000 0.986 163 T HN -0.222 nan 8.240 nan 0.000 0.523 164 L N 2.666 123.897 121.223 0.012 0.000 2.333 164 L HA 0.727 5.070 4.340 0.005 0.000 0.280 164 L C 1.035 177.911 176.870 0.009 0.000 1.004 164 L CA 0.845 55.691 54.840 0.009 0.000 0.820 164 L CB 0.463 42.526 42.059 0.006 0.000 1.247 164 L HN 1.364 nan 8.230 nan 0.000 0.416 165 G N 3.277 112.082 108.800 0.008 0.000 2.584 165 G HA2 -0.180 3.783 3.960 0.005 0.000 0.229 165 G HA3 -0.180 3.783 3.960 0.005 0.000 0.229 165 G C -0.326 174.578 174.900 0.008 0.000 1.320 165 G CA -0.582 44.522 45.100 0.007 0.000 0.891 165 G HN 0.545 nan 8.290 nan 0.000 0.573 166 E N -0.112 120.092 120.200 0.007 0.000 2.313 166 E HA 0.585 4.938 4.350 0.005 0.000 0.276 166 E C 1.452 178.056 176.600 0.007 0.000 1.031 166 E CA -0.237 56.167 56.400 0.006 0.000 0.857 166 E CB 1.043 30.746 29.700 0.004 0.000 1.040 166 E HN 0.443 nan 8.360 nan 0.000 0.408 167 L N 3.602 124.828 121.223 0.006 0.000 2.416 167 L HA 0.218 4.562 4.340 0.005 0.000 0.216 167 L C 0.862 177.733 176.870 0.002 0.000 1.098 167 L CA 0.216 55.060 54.840 0.006 0.000 0.840 167 L CB -0.343 41.718 42.059 0.003 0.000 0.981 167 L HN 0.534 nan 8.230 nan 0.000 0.462 168 I N 0.000 120.570 120.570 0.001 0.000 2.984 168 I HA 0.000 4.173 4.170 0.005 0.000 0.288 168 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 168 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 168 I HN 0.000 nan 8.210 nan 0.000 0.494