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 3nat_1_B DATA FIRST_RESID -2 DATA SEQUENCE SNAXKKATXL TYLEEQLEKH LGDYEVGLDW DRKNHTIEVI VRLYXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXEFED GLLFYNPQKS VVDDEEYLVT IPYEGKKGLR DATA SEQUENCE KAVLDGFIHY LKVVLDEGQS DLLDFLSDET AEVFELHWEP ADFEAXIKKV DATA SEQUENCE AETEKEQWIA YP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.600 174.600 -0.000 0.000 1.055 -2 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 -2 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 -1 N N 2.729 121.429 118.700 -0.001 0.000 3.124 -1 N HA 0.602 5.342 4.740 -0.000 0.000 0.284 -1 N C -0.108 175.401 175.510 -0.002 0.000 1.209 -1 N CA -0.067 52.983 53.050 -0.001 0.000 1.149 -1 N CB 0.843 39.329 38.487 -0.001 0.000 1.434 -1 N HN 0.731 nan 8.380 nan 0.000 0.529 3 K N 1.053 121.432 120.400 -0.034 0.000 2.227 3 K HA 0.406 4.726 4.320 -0.000 0.000 0.280 3 K C -0.563 176.008 176.600 -0.048 0.000 1.041 3 K CA -0.434 55.829 56.287 -0.041 0.000 0.905 3 K CB 1.528 33.994 32.500 -0.057 0.000 1.068 3 K HN 0.609 nan 8.250 nan 0.000 0.470 4 A N 3.159 125.960 122.820 -0.033 0.000 2.544 4 A HA 0.140 4.460 4.320 -0.000 0.000 0.301 4 A C 0.478 178.024 177.584 -0.064 0.000 1.368 4 A CA -0.211 51.811 52.037 -0.025 0.000 1.045 4 A CB -0.528 18.471 19.000 -0.001 0.000 1.129 4 A HN 0.762 nan 8.150 nan 0.000 0.540 8 T N -1.375 113.095 114.554 -0.140 0.000 2.665 8 T HA -0.321 4.029 4.350 -0.000 0.000 0.268 8 T C 1.841 176.528 174.700 -0.022 0.000 1.035 8 T CA 2.408 64.465 62.100 -0.073 0.000 1.151 8 T CB -0.867 67.966 68.868 -0.059 0.000 0.862 8 T HN 0.350 nan 8.240 nan 0.000 0.438 9 Y N 1.643 121.876 120.300 -0.112 0.000 2.128 9 Y HA -0.011 4.539 4.550 -0.000 0.000 0.284 9 Y C 2.317 178.185 175.900 -0.054 0.000 1.154 9 Y CA 1.502 59.556 58.100 -0.076 0.000 1.149 9 Y CB -0.344 38.062 38.460 -0.091 0.000 0.976 9 Y HN 0.199 nan 8.280 nan 0.000 0.505 10 L N -0.269 120.953 121.223 -0.001 0.000 2.017 10 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 10 L C 2.586 179.422 176.870 -0.056 0.000 1.073 10 L CA 1.360 56.179 54.840 -0.035 0.000 0.745 10 L CB -0.669 41.370 42.059 -0.032 0.000 0.894 10 L HN 0.235 nan 8.230 nan 0.000 0.432 11 E N 0.574 120.743 120.200 -0.053 0.000 2.072 11 E HA -0.299 4.051 4.350 -0.000 0.000 0.218 11 E C 1.949 178.516 176.600 -0.056 0.000 1.051 11 E CA 2.040 58.417 56.400 -0.039 0.000 0.880 11 E CB -0.347 29.327 29.700 -0.044 0.000 0.783 11 E HN 0.545 nan 8.360 nan 0.000 0.473 12 E N 0.227 120.369 120.200 -0.096 0.000 2.033 12 E HA -0.259 4.091 4.350 -0.000 0.000 0.199 12 E C 2.228 178.756 176.600 -0.120 0.000 1.011 12 E CA 1.474 57.810 56.400 -0.107 0.000 0.815 12 E CB -0.227 29.393 29.700 -0.133 0.000 0.755 12 E HN 0.102 nan 8.360 nan 0.000 0.451 13 Q N 0.493 120.153 119.800 -0.233 0.000 2.291 13 Q HA -0.039 4.301 4.340 -0.000 0.000 0.206 13 Q C 1.802 177.792 176.000 -0.016 0.000 0.976 13 Q CA 0.869 56.571 55.803 -0.168 0.000 0.875 13 Q CB 0.089 28.594 28.738 -0.389 0.000 0.927 13 Q HN 0.291 nan 8.270 nan 0.000 0.450 14 L N -0.530 120.689 121.223 -0.007 0.000 2.492 14 L HA 0.016 4.356 4.340 -0.000 0.000 0.223 14 L C 1.528 178.433 176.870 0.058 0.000 1.132 14 L CA 0.650 55.522 54.840 0.053 0.000 0.850 14 L CB 0.103 42.207 42.059 0.075 0.000 0.966 14 L HN 0.181 nan 8.230 nan 0.000 0.454 15 E N 0.141 120.357 120.200 0.026 0.000 2.447 15 E HA -0.024 4.326 4.350 -0.000 0.000 0.204 15 E C 1.559 178.159 176.600 -0.000 0.000 0.977 15 E CA 0.495 56.908 56.400 0.020 0.000 0.950 15 E CB 0.393 30.096 29.700 0.005 0.000 0.975 15 E HN 0.167 nan 8.360 nan 0.000 0.496 16 K N -1.354 119.043 120.400 -0.006 0.000 2.353 16 K HA 0.155 4.475 4.320 -0.000 0.000 0.195 16 K C 0.587 177.072 176.600 -0.191 0.000 1.031 16 K CA 0.374 56.618 56.287 -0.073 0.000 1.079 16 K CB 0.373 32.840 32.500 -0.055 0.000 0.857 16 K HN 0.139 nan 8.250 nan 0.000 0.535 17 H N -1.300 117.747 119.070 -0.037 0.000 3.643 17 H HA 0.254 4.810 4.556 -0.000 0.000 0.256 17 H C -0.703 174.634 175.328 0.014 0.000 1.107 17 H CA 0.096 56.121 56.048 -0.039 0.000 1.175 17 H CB 0.922 30.604 29.762 -0.133 0.000 1.519 17 H HN -0.141 nan 8.280 nan 0.000 0.565 18 L N 0.157 121.466 121.223 0.144 0.000 2.527 18 L HA 0.376 4.716 4.340 -0.000 0.000 0.261 18 L C 1.210 178.196 176.870 0.193 0.000 1.534 18 L CA -0.055 54.908 54.840 0.205 0.000 0.757 18 L CB 1.382 43.546 42.059 0.175 0.000 0.999 18 L HN 0.184 nan 8.230 nan 0.000 0.517 19 G N -1.230 107.637 108.800 0.111 0.000 3.042 19 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.212 19 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.212 19 G C 0.545 175.464 174.900 0.032 0.000 1.166 19 G CA 0.151 45.291 45.100 0.066 0.000 0.767 19 G HN 0.525 nan 8.290 nan 0.000 0.546 20 D N -0.944 119.453 120.400 -0.006 0.000 2.323 20 D HA 0.107 4.747 4.640 -0.000 0.000 0.209 20 D C 0.004 176.133 176.300 -0.286 0.000 0.973 20 D CA 0.377 54.249 54.000 -0.213 0.000 0.874 20 D CB 0.146 40.697 40.800 -0.415 0.000 0.930 20 D HN 0.429 nan 8.370 nan 0.000 0.521 21 Y N 0.651 120.986 120.300 0.059 0.000 2.534 21 Y HA 0.312 4.862 4.550 -0.000 0.000 0.329 21 Y C 0.749 176.707 175.900 0.097 0.000 1.154 21 Y CA -1.073 57.080 58.100 0.089 0.000 1.192 21 Y CB 1.000 39.515 38.460 0.092 0.000 1.275 21 Y HN -0.253 nan 8.280 nan 0.000 0.491 22 E N 1.514 121.902 120.200 0.313 0.000 2.545 22 E HA 0.112 4.462 4.350 -0.000 0.000 0.271 22 E C -0.759 175.964 176.600 0.206 0.000 1.508 22 E CA -0.244 56.297 56.400 0.234 0.000 1.774 22 E CB -0.191 29.681 29.700 0.287 0.000 1.460 22 E HN 0.386 nan 8.360 nan 0.000 0.449 23 V N -1.003 119.031 119.914 0.201 0.000 2.415 23 V HA 0.497 4.617 4.120 -0.000 0.000 0.267 23 V C 0.609 176.782 176.094 0.132 0.000 1.042 23 V CA -0.500 61.894 62.300 0.157 0.000 1.000 23 V CB 0.810 32.722 31.823 0.147 0.000 1.015 23 V HN 0.197 nan 8.190 nan 0.000 0.478 24 G N 4.248 113.122 108.800 0.124 0.000 2.568 24 G HA2 0.757 4.717 3.960 -0.000 0.000 0.313 24 G HA3 0.757 4.717 3.960 -0.000 0.000 0.313 24 G C -1.188 173.783 174.900 0.118 0.000 1.227 24 G CA -1.147 44.019 45.100 0.110 0.000 0.979 24 G HN 0.770 nan 8.290 nan 0.000 0.486 25 L N 0.524 121.812 121.223 0.109 0.000 2.385 25 L HA 0.430 4.770 4.340 -0.000 0.000 0.273 25 L C -1.408 175.543 176.870 0.134 0.000 0.990 25 L CA -0.884 54.028 54.840 0.121 0.000 0.821 25 L CB 2.446 44.560 42.059 0.092 0.000 1.279 25 L HN 0.427 nan 8.230 nan 0.000 0.412 26 D N 1.975 122.473 120.400 0.163 0.000 2.492 26 D HA 0.241 4.881 4.640 -0.000 0.000 0.248 26 D C -1.560 174.900 176.300 0.267 0.000 1.101 26 D CA -0.226 53.882 54.000 0.180 0.000 0.840 26 D CB 1.597 42.485 40.800 0.145 0.000 1.209 26 D HN 0.309 nan 8.370 nan 0.000 0.524 27 W N 5.211 126.539 121.300 0.048 0.000 2.282 27 W HA 0.334 4.994 4.660 -0.000 0.000 0.322 27 W C -0.659 175.889 176.519 0.050 0.000 1.011 27 W CA -1.123 56.249 57.345 0.046 0.000 1.392 27 W CB 0.692 30.152 29.460 -0.001 0.000 1.215 27 W HN 0.221 nan 8.180 nan 0.000 0.394 28 D N 5.285 125.690 120.400 0.009 0.000 2.631 28 D HA -0.002 4.638 4.640 -0.000 0.000 0.227 28 D C 1.743 177.843 176.300 -0.332 0.000 1.146 28 D CA -0.135 53.776 54.000 -0.148 0.000 1.009 28 D CB 0.263 41.071 40.800 0.013 0.000 1.057 28 D HN 0.531 nan 8.370 nan 0.000 0.509 29 R N 1.751 121.705 120.500 -0.911 0.000 2.200 29 R HA -0.138 4.202 4.340 -0.000 0.000 0.234 29 R C 1.716 177.729 176.300 -0.479 0.000 1.127 29 R CA 1.296 56.835 56.100 -0.934 0.000 0.989 29 R CB -0.430 28.847 30.300 -1.704 0.000 0.869 29 R HN 0.158 nan 8.270 nan 0.000 0.459 30 K N 0.173 120.384 120.400 -0.314 0.000 2.097 30 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 30 K C 0.679 177.291 176.600 0.021 0.000 1.050 30 K CA 1.521 57.725 56.287 -0.138 0.000 0.938 30 K CB -0.058 32.387 32.500 -0.093 0.000 0.718 30 K HN 0.293 nan 8.250 nan 0.000 0.442 31 N N 0.211 118.934 118.700 0.039 0.000 2.321 31 N HA 0.014 4.754 4.740 -0.000 0.000 0.242 31 N C -1.102 174.568 175.510 0.267 0.000 1.141 31 N CA -0.052 53.093 53.050 0.159 0.000 0.864 31 N CB -0.137 38.407 38.487 0.095 0.000 1.100 31 N HN 0.164 nan 8.380 nan 0.000 0.510 32 H N -1.304 117.852 119.070 0.142 0.000 2.529 32 H HA -0.192 4.364 4.556 -0.000 0.000 0.319 32 H C -0.264 175.268 175.328 0.340 0.000 1.072 32 H CA 1.468 57.669 56.048 0.255 0.000 1.126 32 H CB -1.641 28.182 29.762 0.100 0.000 1.474 32 H HN 0.214 nan 8.280 nan 0.000 0.406 33 T N -0.756 114.052 114.554 0.423 0.000 2.907 33 T HA 0.698 5.048 4.350 -0.000 0.000 0.292 33 T C -0.264 174.724 174.700 0.481 0.000 1.043 33 T CA -0.884 61.468 62.100 0.420 0.000 1.003 33 T CB 1.298 70.317 68.868 0.252 0.000 1.084 33 T HN 0.245 nan 8.240 nan 0.000 0.483 34 I N 3.210 124.038 120.570 0.430 0.000 2.468 34 I HA 0.369 4.539 4.170 -0.000 0.000 0.284 34 I C -0.186 176.121 176.117 0.317 0.000 1.038 34 I CA -0.575 60.947 61.300 0.370 0.000 1.083 34 I CB 1.765 39.909 38.000 0.239 0.000 1.223 34 I HN 0.663 nan 8.210 nan 0.000 0.443 35 E N 5.462 125.808 120.200 0.243 0.000 2.249 35 E HA 0.418 4.768 4.350 -0.000 0.000 0.280 35 E C -1.072 175.650 176.600 0.204 0.000 1.016 35 E CA -0.598 55.917 56.400 0.193 0.000 0.830 35 E CB 1.546 31.366 29.700 0.198 0.000 1.081 35 E HN 0.329 nan 8.360 nan 0.000 0.395 36 V N 6.798 126.832 119.914 0.200 0.000 2.184 36 V HA 0.140 4.260 4.120 -0.000 0.000 0.262 36 V C 0.144 176.335 176.094 0.161 0.000 1.209 36 V CA -0.559 61.867 62.300 0.209 0.000 1.070 36 V CB -0.161 31.844 31.823 0.303 0.000 1.244 36 V HN 0.690 nan 8.190 nan 0.000 0.477 37 I N 3.686 124.339 120.570 0.138 0.000 2.741 37 I HA 0.052 4.222 4.170 -0.000 0.000 0.288 37 I C 0.122 176.298 176.117 0.100 0.000 1.192 37 I CA 0.926 62.287 61.300 0.102 0.000 1.426 37 I CB 0.582 38.636 38.000 0.090 0.000 1.367 37 I HN 0.170 nan 8.210 nan 0.000 0.563 38 V N 8.135 128.095 119.914 0.076 0.000 2.709 38 V HA 0.466 4.586 4.120 -0.000 0.000 0.308 38 V C -0.007 176.132 176.094 0.075 0.000 1.062 38 V CA -0.851 61.502 62.300 0.089 0.000 0.901 38 V CB 2.553 34.423 31.823 0.078 0.000 1.003 38 V HN 0.677 nan 8.190 nan 0.000 0.425 39 R N 3.584 124.156 120.500 0.120 0.000 2.480 39 R HA 0.695 5.035 4.340 -0.000 0.000 0.306 39 R C -1.560 174.830 176.300 0.151 0.000 0.958 39 R CA -0.779 55.365 56.100 0.074 0.000 0.861 39 R CB 2.157 32.510 30.300 0.087 0.000 1.171 39 R HN 0.452 nan 8.270 nan 0.000 0.445 40 L N 3.393 124.667 121.223 0.085 0.000 2.322 40 L HA 0.472 4.812 4.340 -0.000 0.000 0.281 40 L C -1.233 175.611 176.870 -0.043 0.000 1.014 40 L CA -0.429 54.514 54.840 0.170 0.000 0.815 40 L CB 0.997 43.193 42.059 0.229 0.000 1.247 40 L HN 0.494 nan 8.230 nan 0.000 0.421 65 F N 2.250 122.053 119.950 -0.245 0.000 2.408 65 F HA 0.536 5.063 4.527 -0.000 0.000 0.344 65 F C -0.271 175.453 175.800 -0.127 0.000 1.112 65 F CA -0.262 57.669 58.000 -0.115 0.000 1.096 65 F CB 1.167 40.175 39.000 0.012 0.000 1.129 65 F HN 0.633 nan 8.300 nan 0.000 0.486 66 E N 5.172 124.963 120.200 -0.681 0.000 2.246 66 E HA 0.251 4.601 4.350 -0.000 0.000 0.266 66 E C -2.076 174.177 176.600 -0.579 0.000 0.880 66 E CA -0.704 55.429 56.400 -0.445 0.000 0.762 66 E CB 1.493 31.044 29.700 -0.248 0.000 1.180 66 E HN 0.653 nan 8.360 nan 0.000 0.416 67 D N 1.883 122.094 120.400 -0.315 0.000 2.581 67 D HA 0.602 5.242 4.640 -0.000 0.000 0.232 67 D C -1.016 175.252 176.300 -0.052 0.000 1.143 67 D CA -0.337 53.536 54.000 -0.211 0.000 0.881 67 D CB 2.061 42.791 40.800 -0.117 0.000 1.500 67 D HN 0.509 nan 8.370 nan 0.000 0.458 68 G N 0.312 109.109 108.800 -0.005 0.000 2.473 68 G HA2 0.639 4.599 3.960 -0.000 0.000 0.321 68 G HA3 0.639 4.599 3.960 -0.000 0.000 0.321 68 G C -1.446 173.553 174.900 0.165 0.000 1.200 68 G CA -0.422 44.752 45.100 0.125 0.000 0.963 68 G HN 0.307 nan 8.290 nan 0.000 0.483 69 L N 0.386 121.675 121.223 0.109 0.000 2.385 69 L HA 0.571 4.911 4.340 -0.000 0.000 0.273 69 L C -0.551 176.209 176.870 -0.183 0.000 0.990 69 L CA -0.653 54.150 54.840 -0.063 0.000 0.821 69 L CB 1.988 44.020 42.059 -0.045 0.000 1.279 69 L HN 0.387 nan 8.230 nan 0.000 0.412 70 L N 2.674 123.631 121.223 -0.442 0.000 2.346 70 L HA 0.661 5.001 4.340 -0.000 0.000 0.274 70 L C -1.335 175.263 176.870 -0.454 0.000 1.007 70 L CA -0.017 54.550 54.840 -0.455 0.000 0.818 70 L CB 1.430 42.977 42.059 -0.854 0.000 1.284 70 L HN 0.288 nan 8.230 nan 0.000 0.424 71 F N 4.881 124.833 119.950 0.002 0.000 2.426 71 F HA 0.523 5.050 4.527 -0.000 0.000 0.348 71 F C -0.504 175.496 175.800 0.333 0.000 1.124 71 F CA -0.438 57.640 58.000 0.130 0.000 1.008 71 F CB 1.023 40.062 39.000 0.065 0.000 1.139 71 F HN 0.417 nan 8.300 nan 0.000 0.452 72 Y N 0.653 121.099 120.300 0.243 0.000 2.576 72 Y HA 0.614 5.164 4.550 -0.000 0.000 0.346 72 Y C -1.086 174.528 175.900 -0.477 0.000 1.018 72 Y CA -1.527 56.595 58.100 0.037 0.000 1.050 72 Y CB 1.306 39.721 38.460 -0.074 0.000 1.280 72 Y HN 0.463 nan 8.280 nan 0.000 0.474 73 N N 2.687 121.038 118.700 -0.583 0.000 2.485 73 N HA 0.389 5.129 4.740 -0.000 0.000 0.243 73 N C -2.385 172.967 175.510 -0.263 0.000 0.987 73 N CA -2.973 49.597 53.050 -0.799 0.000 0.940 73 N CB 1.516 39.556 38.487 -0.746 0.000 1.122 73 N HN 0.432 nan 8.380 nan 0.000 0.509 74 P HA -0.048 nan 4.420 nan 0.000 0.228 74 P C 0.589 177.868 177.300 -0.035 0.000 1.151 74 P CA 0.878 64.004 63.100 0.043 0.000 0.770 74 P CB 0.513 32.216 31.700 0.006 0.000 0.786 75 Q N -0.459 119.268 119.800 -0.121 0.000 2.408 75 Q HA 0.035 4.375 4.340 -0.000 0.000 0.205 75 Q C 1.380 177.303 176.000 -0.129 0.000 0.919 75 Q CA 0.922 56.657 55.803 -0.113 0.000 0.932 75 Q CB 0.096 28.757 28.738 -0.129 0.000 1.058 75 Q HN 0.297 nan 8.270 nan 0.000 0.517 76 K N -2.928 117.378 120.400 -0.157 0.000 2.574 76 K HA 0.331 4.651 4.320 -0.000 0.000 0.215 76 K C 0.225 176.779 176.600 -0.076 0.000 1.485 76 K CA -0.080 56.102 56.287 -0.176 0.000 1.006 76 K CB 0.635 32.886 32.500 -0.415 0.000 1.254 76 K HN -0.196 nan 8.250 nan 0.000 0.580 77 S N 1.955 117.645 115.700 -0.017 0.000 2.565 77 S HA 0.312 4.782 4.470 -0.000 0.000 0.274 77 S C 0.020 174.633 174.600 0.021 0.000 1.309 77 S CA -0.656 57.581 58.200 0.061 0.000 1.043 77 S CB 1.795 65.085 63.200 0.149 0.000 0.939 77 S HN 0.037 nan 8.310 nan 0.000 0.504 78 V N 3.460 123.382 119.914 0.013 0.000 2.472 78 V HA 0.639 4.759 4.120 -0.000 0.000 0.290 78 V C -0.218 175.849 176.094 -0.045 0.000 1.037 78 V CA -0.431 61.857 62.300 -0.020 0.000 0.908 78 V CB 1.321 33.142 31.823 -0.002 0.000 0.985 78 V HN 0.685 nan 8.190 nan 0.000 0.454 79 V N 2.776 122.634 119.914 -0.094 0.000 3.048 79 V HA 0.427 4.547 4.120 -0.000 0.000 0.303 79 V C -1.351 174.697 176.094 -0.076 0.000 1.214 79 V CA -0.694 61.536 62.300 -0.117 0.000 0.984 79 V CB 2.464 34.076 31.823 -0.353 0.000 1.054 79 V HN 0.913 nan 8.190 nan 0.000 0.430 80 D N 1.870 122.277 120.400 0.011 0.000 2.472 80 D HA 0.312 4.952 4.640 -0.000 0.000 0.234 80 D C 0.765 177.094 176.300 0.048 0.000 1.088 80 D CA -0.260 53.741 54.000 0.002 0.000 0.882 80 D CB 1.288 42.082 40.800 -0.010 0.000 1.037 80 D HN 0.484 nan 8.370 nan 0.000 0.520 81 D N 2.303 122.692 120.400 -0.017 0.000 2.220 81 D HA -0.232 4.408 4.640 -0.000 0.000 0.198 81 D C 1.315 177.649 176.300 0.057 0.000 1.001 81 D CA 1.046 55.045 54.000 -0.002 0.000 0.875 81 D CB 0.305 41.073 40.800 -0.052 0.000 0.921 81 D HN 0.664 nan 8.370 nan 0.000 0.454 82 E N 0.306 120.508 120.200 0.003 0.000 2.204 82 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 82 E C 1.447 177.986 176.600 -0.102 0.000 0.989 82 E CA 0.526 56.904 56.400 -0.037 0.000 0.824 82 E CB 0.143 29.814 29.700 -0.048 0.000 0.756 82 E HN 0.339 nan 8.360 nan 0.000 0.477 83 E N -0.881 119.205 120.200 -0.189 0.000 2.472 83 E HA -0.098 4.252 4.350 -0.000 0.000 0.200 83 E C -0.505 175.652 176.600 -0.739 0.000 1.046 83 E CA 0.462 56.558 56.400 -0.506 0.000 0.871 83 E CB 0.154 29.421 29.700 -0.721 0.000 0.806 83 E HN 0.284 nan 8.360 nan 0.000 0.533 84 Y N -1.430 118.803 120.300 -0.111 0.000 2.605 84 Y HA 0.167 4.717 4.550 -0.000 0.000 0.343 84 Y C 0.623 176.436 175.900 -0.144 0.000 1.036 84 Y CA -0.981 57.042 58.100 -0.129 0.000 1.065 84 Y CB 0.870 39.242 38.460 -0.146 0.000 1.288 84 Y HN -0.229 nan 8.280 nan 0.000 0.481 85 L N 0.834 122.058 121.223 0.002 0.000 2.056 85 L HA 0.133 4.473 4.340 -0.000 0.000 0.207 85 L C -0.140 176.600 176.870 -0.218 0.000 1.078 85 L CA 1.452 56.243 54.840 -0.081 0.000 0.749 85 L CB 0.204 42.223 42.059 -0.066 0.000 0.901 85 L HN 0.401 nan 8.230 nan 0.000 0.433 86 V N -1.192 118.514 119.914 -0.347 0.000 2.925 86 V HA 0.514 4.634 4.120 -0.000 0.000 0.311 86 V C -0.463 175.407 176.094 -0.373 0.000 1.104 86 V CA -0.223 61.756 62.300 -0.535 0.000 0.954 86 V CB 1.644 32.768 31.823 -1.165 0.000 1.022 86 V HN 0.294 nan 8.190 nan 0.000 0.427 87 T N 0.919 115.309 114.554 -0.272 0.000 2.829 87 T HA 0.866 5.215 4.350 -0.000 0.000 0.280 87 T C -0.813 173.856 174.700 -0.051 0.000 0.999 87 T CA -0.530 61.461 62.100 -0.182 0.000 0.983 87 T CB 1.576 70.361 68.868 -0.138 0.000 0.968 87 T HN 0.472 nan 8.240 nan 0.000 0.446 88 I N 3.841 124.374 120.570 -0.062 0.000 2.512 88 I HA 0.383 4.553 4.170 -0.000 0.000 0.287 88 I C -2.612 173.355 176.117 -0.249 0.000 1.069 88 I CA -2.688 58.529 61.300 -0.138 0.000 1.056 88 I CB 3.104 40.870 38.000 -0.390 0.000 1.229 88 I HN 0.436 nan 8.210 nan 0.000 0.429 89 P HA 0.238 nan 4.420 nan 0.000 0.286 89 P C -1.560 175.597 177.300 -0.239 0.000 1.269 89 P CA -0.143 62.469 63.100 -0.813 0.000 0.787 89 P CB 0.656 31.943 31.700 -0.688 0.000 0.920 90 Y N -0.920 119.254 120.300 -0.211 0.000 2.567 90 Y HA 0.512 5.062 4.550 -0.000 0.000 0.333 90 Y C 0.424 176.285 175.900 -0.065 0.000 1.106 90 Y CA -1.277 56.790 58.100 -0.054 0.000 1.157 90 Y CB 0.962 39.417 38.460 -0.007 0.000 1.277 90 Y HN 0.243 nan 8.280 nan 0.000 0.490 91 E N 2.240 122.547 120.200 0.179 0.000 2.261 91 E HA 0.229 4.579 4.350 -0.000 0.000 0.308 91 E C 0.931 177.589 176.600 0.097 0.000 1.400 91 E CA 0.251 56.691 56.400 0.066 0.000 1.542 91 E CB -0.244 29.535 29.700 0.132 0.000 1.369 91 E HN 1.052 nan 8.360 nan 0.000 0.493 92 G N 3.094 111.887 108.800 -0.012 0.000 2.702 92 G HA2 -0.497 3.463 3.960 -0.000 0.000 0.342 92 G HA3 -0.497 3.463 3.960 -0.000 0.000 0.342 92 G C 1.064 176.132 174.900 0.279 0.000 1.258 92 G CA 1.092 46.254 45.100 0.103 0.000 0.990 92 G HN 0.470 nan 8.290 nan 0.000 0.548 93 K N 0.432 120.939 120.400 0.179 0.000 2.020 93 K HA -0.127 4.193 4.320 -0.000 0.000 0.212 93 K C 2.592 179.287 176.600 0.158 0.000 1.050 93 K CA 1.849 58.247 56.287 0.185 0.000 0.929 93 K CB -0.262 32.299 32.500 0.102 0.000 0.714 93 K HN 0.480 nan 8.250 nan 0.000 0.443 94 K N 0.246 120.706 120.400 0.099 0.000 2.103 94 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 94 K C 1.378 178.119 176.600 0.234 0.000 1.048 94 K CA 0.947 57.278 56.287 0.072 0.000 0.930 94 K CB -0.248 32.190 32.500 -0.103 0.000 0.716 94 K HN 0.436 nan 8.250 nan 0.000 0.444 95 G N 0.863 109.843 108.800 0.299 0.000 2.509 95 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.256 95 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.256 95 G C -0.693 174.426 174.900 0.365 0.000 1.152 95 G CA -0.083 45.185 45.100 0.280 0.000 0.951 95 G HN 0.191 nan 8.290 nan 0.000 0.559 96 L N 0.130 121.468 121.223 0.191 0.000 2.303 96 L HA 0.791 5.131 4.340 -0.000 0.000 0.256 96 L C 0.589 177.245 176.870 -0.358 0.000 1.034 96 L CA -0.914 53.932 54.840 0.009 0.000 0.832 96 L CB 1.899 43.935 42.059 -0.039 0.000 1.403 96 L HN 0.711 nan 8.230 nan 0.000 0.419 97 R N 1.371 121.432 120.500 -0.733 0.000 2.389 97 R HA 0.138 4.478 4.340 -0.000 0.000 0.295 97 R C 0.765 176.785 176.300 -0.467 0.000 1.075 97 R CA -0.201 55.345 56.100 -0.924 0.000 1.005 97 R CB 0.883 30.630 30.300 -0.920 0.000 0.987 97 R HN 0.535 nan 8.270 nan 0.000 0.452 98 K N 2.851 122.990 120.400 -0.434 0.000 2.044 98 K HA -0.206 4.114 4.320 -0.000 0.000 0.210 98 K C 1.528 178.032 176.600 -0.160 0.000 1.049 98 K CA 1.934 58.023 56.287 -0.331 0.000 0.927 98 K CB -0.096 32.222 32.500 -0.303 0.000 0.713 98 K HN 0.697 nan 8.250 nan 0.000 0.443 99 A N 0.337 123.054 122.820 -0.173 0.000 2.259 99 A HA -0.028 4.292 4.320 -0.000 0.000 0.212 99 A C 1.662 179.218 177.584 -0.047 0.000 1.178 99 A CA 1.263 53.246 52.037 -0.089 0.000 0.734 99 A CB -0.141 18.788 19.000 -0.118 0.000 0.774 99 A HN 0.218 nan 8.150 nan 0.000 0.481 100 V N -1.642 118.246 119.914 -0.044 0.000 3.090 100 V HA 0.032 4.152 4.120 -0.000 0.000 0.237 100 V C 2.175 178.421 176.094 0.254 0.000 1.209 100 V CA 0.532 62.873 62.300 0.067 0.000 1.209 100 V CB -0.549 31.277 31.823 0.005 0.000 0.971 100 V HN 0.479 nan 8.190 nan 0.000 0.477 101 L N 0.399 121.718 121.223 0.160 0.000 2.127 101 L HA -0.191 4.149 4.340 -0.000 0.000 0.211 101 L C 2.291 179.426 176.870 0.442 0.000 1.089 101 L CA 1.587 56.592 54.840 0.275 0.000 0.757 101 L CB -0.485 41.643 42.059 0.114 0.000 0.899 101 L HN 0.397 nan 8.230 nan 0.000 0.434 102 D N -0.051 120.550 120.400 0.335 0.000 2.075 102 D HA -0.124 4.516 4.640 -0.000 0.000 0.196 102 D C 2.079 178.622 176.300 0.406 0.000 0.985 102 D CA 1.605 55.812 54.000 0.343 0.000 0.834 102 D CB -0.471 40.489 40.800 0.266 0.000 0.987 102 D HN 0.298 nan 8.370 nan 0.000 0.452 103 G N 0.182 109.187 108.800 0.341 0.000 2.517 103 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.222 103 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.222 103 G C 1.449 176.719 174.900 0.617 0.000 1.109 103 G CA 0.719 46.034 45.100 0.358 0.000 0.746 103 G HN 0.255 nan 8.290 nan 0.000 0.576 104 F N 2.129 122.401 119.950 0.538 0.000 2.074 104 F HA 0.007 4.534 4.527 -0.000 0.000 0.290 104 F C 2.511 178.521 175.800 0.350 0.000 1.118 104 F CA 1.423 59.745 58.000 0.537 0.000 1.199 104 F CB -0.441 38.859 39.000 0.502 0.000 1.012 104 F HN 0.143 nan 8.300 nan 0.000 0.472 105 I N -0.462 120.260 120.570 0.252 0.000 2.399 105 I HA -0.231 3.939 4.170 -0.000 0.000 0.254 105 I C 1.911 177.905 176.117 -0.205 0.000 1.146 105 I CA 1.985 63.247 61.300 -0.063 0.000 1.412 105 I CB -1.551 36.439 38.000 -0.018 0.000 1.076 105 I HN 0.231 nan 8.210 nan 0.000 0.432 106 H N -0.994 118.067 119.070 -0.016 0.000 2.317 106 H HA -0.036 4.520 4.556 -0.000 0.000 0.304 106 H C 1.859 177.168 175.328 -0.032 0.000 1.067 106 H CA 2.007 58.039 56.048 -0.026 0.000 1.352 106 H CB -0.379 29.388 29.762 0.008 0.000 1.398 106 H HN 0.350 nan 8.280 nan 0.000 0.510 107 Y N 0.839 121.155 120.300 0.028 0.000 2.384 107 Y HA -0.195 4.355 4.550 -0.000 0.000 0.289 107 Y C 2.133 177.860 175.900 -0.289 0.000 1.152 107 Y CA 0.691 58.706 58.100 -0.142 0.000 1.258 107 Y CB -0.161 38.202 38.460 -0.161 0.000 0.979 107 Y HN 0.210 nan 8.280 nan 0.000 0.549 108 L N 0.120 121.204 121.223 -0.233 0.000 1.988 108 L HA -0.232 4.108 4.340 -0.000 0.000 0.207 108 L C 2.525 179.242 176.870 -0.255 0.000 1.071 108 L CA 1.940 56.618 54.840 -0.270 0.000 0.744 108 L CB -0.573 41.230 42.059 -0.427 0.000 0.893 108 L HN 0.189 nan 8.230 nan 0.000 0.433 109 K N -0.475 119.807 120.400 -0.196 0.000 2.059 109 K HA -0.229 4.091 4.320 -0.000 0.000 0.212 109 K C 1.902 178.409 176.600 -0.155 0.000 1.050 109 K CA 2.197 58.404 56.287 -0.134 0.000 0.927 109 K CB -0.143 32.341 32.500 -0.026 0.000 0.714 109 K HN 0.211 nan 8.250 nan 0.000 0.447 110 V N 0.663 120.446 119.914 -0.218 0.000 2.278 110 V HA -0.300 3.820 4.120 -0.000 0.000 0.251 110 V C 2.300 178.201 176.094 -0.323 0.000 1.062 110 V CA 2.063 64.185 62.300 -0.297 0.000 1.038 110 V CB -0.423 31.091 31.823 -0.515 0.000 0.646 110 V HN 0.206 nan 8.190 nan 0.000 0.447 111 V N -0.808 118.858 119.914 -0.413 0.000 2.591 111 V HA -0.132 3.988 4.120 -0.000 0.000 0.249 111 V C 2.123 178.133 176.094 -0.139 0.000 1.053 111 V CA 1.450 63.583 62.300 -0.277 0.000 1.068 111 V CB -0.444 31.253 31.823 -0.210 0.000 0.689 111 V HN 0.409 nan 8.190 nan 0.000 0.462 112 L N -0.464 120.658 121.223 -0.169 0.000 2.049 112 L HA -0.046 4.294 4.340 -0.000 0.000 0.203 112 L C 2.331 179.176 176.870 -0.042 0.000 1.074 112 L CA 1.413 56.149 54.840 -0.174 0.000 0.749 112 L CB -0.689 41.082 42.059 -0.480 0.000 0.907 112 L HN 0.214 nan 8.230 nan 0.000 0.439 113 D N -0.114 120.278 120.400 -0.013 0.000 2.104 113 D HA -0.211 4.429 4.640 -0.000 0.000 0.194 113 D C 2.133 178.458 176.300 0.040 0.000 0.994 113 D CA 1.048 55.092 54.000 0.072 0.000 0.830 113 D CB -0.120 40.712 40.800 0.055 0.000 0.959 113 D HN 0.193 nan 8.370 nan 0.000 0.452 114 E N 0.426 120.620 120.200 -0.009 0.000 2.204 114 E HA -0.074 4.276 4.350 -0.000 0.000 0.194 114 E C 2.046 178.674 176.600 0.047 0.000 0.989 114 E CA 0.706 57.107 56.400 0.001 0.000 0.824 114 E CB -0.196 29.476 29.700 -0.046 0.000 0.756 114 E HN 0.312 nan 8.360 nan 0.000 0.477 115 G N 0.580 109.409 108.800 0.049 0.000 2.403 115 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 115 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 115 G C 1.571 176.566 174.900 0.159 0.000 1.154 115 G CA 0.197 45.369 45.100 0.121 0.000 0.784 115 G HN 0.172 nan 8.290 nan 0.000 0.538 116 Q N 1.090 120.953 119.800 0.106 0.000 2.046 116 Q HA -0.102 4.238 4.340 -0.000 0.000 0.200 116 Q C 3.051 179.070 176.000 0.032 0.000 0.975 116 Q CA 1.660 57.505 55.803 0.071 0.000 0.836 116 Q CB -0.563 28.247 28.738 0.119 0.000 0.896 116 Q HN 0.618 nan 8.270 nan 0.000 0.428 117 S N 0.437 116.167 115.700 0.050 0.000 2.469 117 S HA -0.126 4.344 4.470 -0.000 0.000 0.238 117 S C 0.873 175.499 174.600 0.044 0.000 0.998 117 S CA 1.396 59.619 58.200 0.037 0.000 0.957 117 S CB 0.028 63.250 63.200 0.037 0.000 0.764 117 S HN 0.182 nan 8.310 nan 0.000 0.514 118 D N 0.380 120.826 120.400 0.076 0.000 2.423 118 D HA 0.186 4.826 4.640 -0.000 0.000 0.212 118 D C 1.800 178.111 176.300 0.020 0.000 1.060 118 D CA -0.044 54.032 54.000 0.127 0.000 0.872 118 D CB -0.184 40.761 40.800 0.240 0.000 1.012 118 D HN 0.278 nan 8.370 nan 0.000 0.503 119 L N 0.698 121.793 121.223 -0.214 0.000 2.093 119 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 119 L C 1.432 178.100 176.870 -0.336 0.000 1.085 119 L CA 1.169 55.537 54.840 -0.787 0.000 0.755 119 L CB -0.273 41.360 42.059 -0.710 0.000 0.904 119 L HN -0.019 nan 8.230 nan 0.000 0.435 120 L N 0.389 121.530 121.223 -0.136 0.000 2.093 120 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 120 L C 1.981 178.845 176.870 -0.010 0.000 1.085 120 L CA 1.364 56.172 54.840 -0.053 0.000 0.755 120 L CB -1.584 40.461 42.059 -0.024 0.000 0.904 120 L HN 0.249 nan 8.230 nan 0.000 0.435 121 D N -1.362 119.046 120.400 0.013 0.000 2.392 121 D HA -0.172 4.468 4.640 -0.000 0.000 0.228 121 D C 1.775 178.126 176.300 0.085 0.000 1.003 121 D CA 0.541 54.568 54.000 0.044 0.000 0.917 121 D CB -0.184 40.655 40.800 0.065 0.000 0.890 121 D HN 0.267 nan 8.370 nan 0.000 0.532 122 F N -0.010 119.883 119.950 -0.096 0.000 2.678 122 F HA 0.187 4.714 4.527 -0.000 0.000 0.291 122 F C 1.467 177.227 175.800 -0.067 0.000 1.123 122 F CA 0.186 58.138 58.000 -0.080 0.000 1.395 122 F CB 0.310 39.210 39.000 -0.167 0.000 1.121 122 F HN -0.133 nan 8.300 nan 0.000 0.592 123 L N -0.795 120.417 121.223 -0.019 0.000 2.416 123 L HA 0.142 4.482 4.340 -0.000 0.000 0.216 123 L C 2.020 178.841 176.870 -0.082 0.000 1.098 123 L CA 0.932 55.739 54.840 -0.055 0.000 0.840 123 L CB -0.606 41.452 42.059 -0.001 0.000 0.981 123 L HN 0.178 nan 8.230 nan 0.000 0.462 124 S N -3.020 112.638 115.700 -0.070 0.000 2.665 124 S HA 0.105 4.575 4.470 -0.000 0.000 0.240 124 S C 0.692 175.251 174.600 -0.068 0.000 1.081 124 S CA -0.380 57.786 58.200 -0.058 0.000 0.887 124 S CB -0.035 63.147 63.200 -0.031 0.000 0.805 124 S HN 0.126 nan 8.310 nan 0.000 0.486 125 D N 3.060 123.419 120.400 -0.068 0.000 2.398 125 D HA 0.102 4.742 4.640 -0.000 0.000 0.250 125 D C 0.766 177.001 176.300 -0.108 0.000 1.287 125 D CA 0.182 54.145 54.000 -0.061 0.000 0.992 125 D CB 0.670 41.456 40.800 -0.023 0.000 1.071 125 D HN 0.511 nan 8.370 nan 0.000 0.514 126 E N 1.281 121.425 120.200 -0.094 0.000 2.333 126 E HA -0.164 4.186 4.350 -0.000 0.000 0.198 126 E C 1.344 177.895 176.600 -0.081 0.000 1.007 126 E CA 0.856 57.193 56.400 -0.104 0.000 0.845 126 E CB 0.368 30.026 29.700 -0.071 0.000 0.766 126 E HN 0.435 nan 8.360 nan 0.000 0.507 127 T N -2.002 112.520 114.554 -0.053 0.000 3.085 127 T HA 0.205 4.555 4.350 -0.000 0.000 0.263 127 T C 0.768 175.460 174.700 -0.014 0.000 1.127 127 T CA 0.372 62.457 62.100 -0.025 0.000 1.103 127 T CB 0.099 68.962 68.868 -0.009 0.000 0.921 127 T HN 0.188 nan 8.240 nan 0.000 0.510 128 A N 0.832 123.629 122.820 -0.037 0.000 2.340 128 A HA 0.509 4.829 4.320 -0.000 0.000 0.268 128 A C 0.898 178.482 177.584 0.000 0.000 1.100 128 A CA -0.596 51.450 52.037 0.014 0.000 0.803 128 A CB 0.632 19.654 19.000 0.038 0.000 1.043 128 A HN 0.478 nan 8.150 nan 0.000 0.488 129 E N 0.419 120.701 120.200 0.138 0.000 2.192 129 E HA 0.236 4.586 4.350 -0.000 0.000 0.196 129 E C -0.533 176.291 176.600 0.374 0.000 0.922 129 E CA 0.428 56.924 56.400 0.161 0.000 0.924 129 E CB 0.415 30.188 29.700 0.121 0.000 0.911 129 E HN 0.442 nan 8.360 nan 0.000 0.478 130 V N 1.237 121.407 119.914 0.426 0.000 2.876 130 V HA 0.329 4.449 4.120 -0.000 0.000 0.312 130 V C -1.386 174.837 176.094 0.216 0.000 1.085 130 V CA -0.892 61.629 62.300 0.369 0.000 0.945 130 V CB 2.170 34.086 31.823 0.154 0.000 1.017 130 V HN 0.144 nan 8.190 nan 0.000 0.428 131 F N 4.269 123.960 119.950 -0.432 0.000 2.444 131 F HA 0.750 5.277 4.527 -0.000 0.000 0.342 131 F C -0.021 175.532 175.800 -0.410 0.000 1.121 131 F CA -0.190 57.460 58.000 -0.582 0.000 0.997 131 F CB 1.157 39.438 39.000 -1.197 0.000 1.130 131 F HN 0.741 nan 8.300 nan 0.000 0.454 132 E N 5.570 125.096 120.200 -1.124 0.000 2.433 132 E HA 0.506 4.856 4.350 -0.000 0.000 0.278 132 E C -2.005 173.863 176.600 -1.220 0.000 0.976 132 E CA -1.080 54.713 56.400 -1.012 0.000 0.793 132 E CB 2.097 31.497 29.700 -0.498 0.000 1.311 132 E HN 0.666 nan 8.360 nan 0.000 0.460 133 L N 1.592 122.331 121.223 -0.806 0.000 2.334 133 L HA 0.361 4.701 4.340 -0.000 0.000 0.277 133 L C -0.418 176.176 176.870 -0.460 0.000 1.075 133 L CA -0.806 53.710 54.840 -0.541 0.000 0.804 133 L CB 0.979 42.910 42.059 -0.214 0.000 1.174 133 L HN 0.545 nan 8.230 nan 0.000 0.438 134 H N 3.332 122.373 119.070 -0.049 0.000 2.638 134 H HA 0.104 4.660 4.556 -0.000 0.000 0.303 134 H C -1.143 174.278 175.328 0.155 0.000 1.034 134 H CA -0.377 55.695 56.048 0.041 0.000 1.225 134 H CB 1.322 31.083 29.762 -0.001 0.000 1.394 134 H HN 0.575 nan 8.280 nan 0.000 0.477 135 W N 5.528 126.905 121.300 0.129 0.000 2.298 135 W HA 0.199 4.859 4.660 -0.000 0.000 0.327 135 W C -0.753 175.884 176.519 0.198 0.000 0.988 135 W CA -0.552 56.914 57.345 0.202 0.000 1.448 135 W CB 0.852 30.373 29.460 0.102 0.000 1.243 135 W HN 0.471 nan 8.180 nan 0.000 0.388 136 E N 7.360 127.657 120.200 0.162 0.000 2.152 136 E HA 0.100 4.450 4.350 -0.000 0.000 0.285 136 E C -1.370 175.183 176.600 -0.077 0.000 1.043 136 E CA -1.876 54.587 56.400 0.106 0.000 0.839 136 E CB 1.743 31.506 29.700 0.104 0.000 1.069 136 E HN 0.258 nan 8.360 nan 0.000 0.399 137 P HA -0.217 nan 4.420 nan 0.000 0.215 137 P C 1.042 178.364 177.300 0.036 0.000 1.157 137 P CA 1.435 64.662 63.100 0.212 0.000 0.868 137 P CB 0.249 32.097 31.700 0.246 0.000 0.788 138 A N 1.135 123.962 122.820 0.012 0.000 1.859 138 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 138 A C 2.027 179.562 177.584 -0.083 0.000 1.209 138 A CA 2.688 54.709 52.037 -0.027 0.000 0.639 138 A CB -1.654 17.346 19.000 -0.001 0.000 0.835 138 A HN 0.131 nan 8.150 nan 0.000 0.450 139 D N -1.263 119.093 120.400 -0.074 0.000 2.182 139 D HA -0.131 4.509 4.640 -0.000 0.000 0.201 139 D C 1.525 177.685 176.300 -0.234 0.000 0.986 139 D CA 1.293 55.269 54.000 -0.039 0.000 0.847 139 D CB -0.451 40.449 40.800 0.167 0.000 0.942 139 D HN 0.506 nan 8.370 nan 0.000 0.467 140 F N 1.754 121.199 119.950 -0.841 0.000 2.163 140 F HA -0.048 4.479 4.527 -0.000 0.000 0.297 140 F C 2.029 177.607 175.800 -0.371 0.000 1.094 140 F CA 1.080 58.435 58.000 -1.075 0.000 1.290 140 F CB -0.321 37.926 39.000 -1.256 0.000 1.017 140 F HN -0.222 nan 8.300 nan 0.000 0.483 141 E N 1.121 121.015 120.200 -0.510 0.000 2.085 141 E HA -0.067 4.283 4.350 -0.000 0.000 0.194 141 E C 1.428 177.843 176.600 -0.308 0.000 0.994 141 E CA 1.025 57.152 56.400 -0.455 0.000 0.801 141 E CB -0.629 28.934 29.700 -0.228 0.000 0.743 141 E HN 0.466 nan 8.360 nan 0.000 0.453 145 K N 2.575 122.904 120.400 -0.119 0.000 2.001 145 K HA -0.066 4.254 4.320 -0.000 0.000 0.208 145 K C 1.763 178.326 176.600 -0.062 0.000 1.048 145 K CA 1.346 57.584 56.287 -0.082 0.000 0.932 145 K CB 0.033 32.488 32.500 -0.076 0.000 0.715 145 K HN 0.080 nan 8.250 nan 0.000 0.437 146 K N 0.723 121.087 120.400 -0.060 0.000 2.144 146 K HA -0.137 4.183 4.320 -0.000 0.000 0.209 146 K C 2.088 178.653 176.600 -0.059 0.000 1.047 146 K CA 1.552 57.806 56.287 -0.055 0.000 0.927 146 K CB -0.186 32.280 32.500 -0.055 0.000 0.716 146 K HN 0.095 nan 8.250 nan 0.000 0.454 147 V N 0.016 119.899 119.914 -0.052 0.000 2.685 147 V HA 0.005 4.125 4.120 -0.000 0.000 0.244 147 V C 1.898 177.975 176.094 -0.028 0.000 1.054 147 V CA 1.161 63.438 62.300 -0.038 0.000 1.076 147 V CB -0.184 31.640 31.823 0.002 0.000 0.725 147 V HN 0.198 nan 8.190 nan 0.000 0.467 148 A N -0.246 122.550 122.820 -0.039 0.000 2.263 148 A HA -0.099 4.221 4.320 -0.000 0.000 0.205 148 A C 1.826 179.390 177.584 -0.033 0.000 1.226 148 A CA 1.037 53.048 52.037 -0.044 0.000 0.810 148 A CB -0.525 18.438 19.000 -0.061 0.000 0.784 148 A HN 0.597 nan 8.150 nan 0.000 0.486 149 E N -1.406 118.777 120.200 -0.029 0.000 2.501 149 E HA 0.038 4.388 4.350 -0.000 0.000 0.201 149 E C 1.141 177.733 176.600 -0.014 0.000 1.016 149 E CA 0.628 57.014 56.400 -0.022 0.000 0.920 149 E CB 0.309 29.994 29.700 -0.026 0.000 1.023 149 E HN 0.422 nan 8.360 nan 0.000 0.474 150 T N -0.592 113.955 114.554 -0.011 0.000 2.964 150 T HA 0.060 4.410 4.350 -0.000 0.000 0.249 150 T C -0.474 174.228 174.700 0.004 0.000 1.000 150 T CA 0.101 62.201 62.100 -0.001 0.000 0.992 150 T CB 0.356 69.226 68.868 0.004 0.000 1.087 150 T HN 0.200 nan 8.240 nan 0.000 0.489 151 E N 0.346 120.547 120.200 0.000 0.000 2.408 151 E HA 0.714 5.064 4.350 -0.000 0.000 0.275 151 E C -1.201 175.396 176.600 -0.004 0.000 0.935 151 E CA -1.054 55.348 56.400 0.003 0.000 0.775 151 E CB 0.843 30.548 29.700 0.009 0.000 1.277 151 E HN -0.114 nan 8.360 nan 0.000 0.455 152 K N 0.626 121.028 120.400 0.004 0.000 2.132 152 K HA 0.212 4.532 4.320 -0.000 0.000 0.240 152 K C -0.052 176.550 176.600 0.004 0.000 1.036 152 K CA -0.538 55.755 56.287 0.010 0.000 0.888 152 K CB 0.283 32.797 32.500 0.023 0.000 1.071 152 K HN 0.407 nan 8.250 nan 0.000 0.502 153 E N 2.224 122.441 120.200 0.028 0.000 2.558 153 E HA -0.107 4.243 4.350 -0.000 0.000 0.255 153 E C -0.578 176.051 176.600 0.049 0.000 0.968 153 E CA 0.730 57.152 56.400 0.036 0.000 0.939 153 E CB 0.199 30.006 29.700 0.178 0.000 0.921 153 E HN 0.281 nan 8.360 nan 0.000 0.477 154 Q N 2.293 122.045 119.800 -0.079 0.000 2.331 154 Q HA 0.377 4.717 4.340 -0.000 0.000 0.272 154 Q C -1.048 174.836 176.000 -0.194 0.000 1.062 154 Q CA -0.639 55.141 55.803 -0.038 0.000 0.806 154 Q CB 1.690 30.386 28.738 -0.070 0.000 1.312 154 Q HN 0.407 nan 8.270 nan 0.000 0.431 155 W N 3.435 124.687 121.300 -0.080 0.000 2.424 155 W HA 0.437 5.097 4.660 -0.000 0.000 0.318 155 W C -0.661 175.788 176.519 -0.116 0.000 1.016 155 W CA -0.474 56.820 57.345 -0.085 0.000 1.268 155 W CB 1.118 30.549 29.460 -0.048 0.000 1.297 155 W HN 0.385 nan 8.180 nan 0.000 0.428 156 I N 4.071 124.627 120.570 -0.024 0.000 2.337 156 I HA 0.371 4.541 4.170 -0.000 0.000 0.291 156 I C 0.873 176.979 176.117 -0.019 0.000 1.046 156 I CA -0.677 60.561 61.300 -0.104 0.000 1.324 156 I CB -0.403 37.413 38.000 -0.308 0.000 1.409 156 I HN 0.449 nan 8.210 nan 0.000 0.494 157 A N 6.904 129.722 122.820 -0.003 0.000 2.346 157 A HA 0.252 4.572 4.320 -0.000 0.000 0.252 157 A C -0.748 176.819 177.584 -0.029 0.000 1.089 157 A CA -0.191 51.863 52.037 0.028 0.000 0.797 157 A CB 0.271 19.284 19.000 0.021 0.000 1.047 157 A HN 0.667 nan 8.150 nan 0.000 0.494 158 Y N 2.113 122.344 120.300 -0.115 0.000 2.326 158 Y HA 0.501 5.051 4.550 -0.000 0.000 0.337 158 Y C -1.797 174.029 175.900 -0.123 0.000 1.023 158 Y CA -2.030 55.945 58.100 -0.208 0.000 1.143 158 Y CB 0.313 38.635 38.460 -0.229 0.000 1.183 158 Y HN 0.629 nan 8.280 nan 0.000 0.485 159 P HA 0.000 nan 4.420 nan 0.000 0.216 159 P CA 0.000 62.691 63.100 -0.681 0.000 0.800 159 P CB 0.000 30.990 31.700 -1.183 0.000 0.726