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 1uw9_1_J DATA FIRST_RESID 1 DATA SEQUENCE MMVWTPVNNK MFETFSYLPP LTDEQIAAQV DYIVANGWIP CLEFAEADKA DATA SEQUENCE YVSNESAIRF GSVSCLYYDN RYWTMWKLPM FGCRDPMQVL REIVACTKAF DATA SEQUENCE PDAYVRLVAF DNQKQVQIMG FLVQRPKSAR DWQPANKRSV 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 0.000 176.328 176.300 0.046 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 M N 2.981 122.620 119.600 0.065 0.000 2.367 2 M HA 0.604 5.084 4.480 0.000 0.000 0.339 2 M C -0.459 175.907 176.300 0.110 0.000 1.177 2 M CA -0.788 54.559 55.300 0.078 0.000 1.068 2 M CB 1.568 34.222 32.600 0.091 0.000 1.602 2 M HN 0.396 nan 8.290 nan 0.000 0.457 3 V N 2.307 122.280 119.914 0.098 0.000 2.370 3 V HA 0.261 4.381 4.120 0.000 0.000 0.283 3 V C -0.402 175.790 176.094 0.162 0.000 1.023 3 V CA -0.887 61.486 62.300 0.122 0.000 0.857 3 V CB 1.595 33.459 31.823 0.069 0.000 0.985 3 V HN 0.805 nan 8.190 nan 0.000 0.443 4 W N 4.439 125.751 121.300 0.020 0.000 2.381 4 W HA 0.115 4.775 4.660 0.000 0.000 0.321 4 W C 0.572 177.101 176.519 0.017 0.000 1.407 4 W CA 0.158 57.518 57.345 0.026 0.000 1.274 4 W CB 1.106 30.591 29.460 0.042 0.000 1.310 4 W HN 0.606 nan 8.180 nan 0.000 0.551 5 T N 7.950 122.315 114.554 -0.315 0.000 2.870 5 T HA 0.109 4.459 4.350 0.000 0.000 0.300 5 T C -1.026 173.600 174.700 -0.123 0.000 0.989 5 T CA -1.264 60.721 62.100 -0.193 0.000 1.139 5 T CB 1.293 70.025 68.868 -0.226 0.000 0.920 5 T HN 0.378 nan 8.240 nan 0.000 0.537 6 P HA 0.164 nan 4.420 nan 0.000 0.251 6 P C -0.235 177.053 177.300 -0.020 0.000 1.223 6 P CA 0.126 63.237 63.100 0.017 0.000 0.796 6 P CB 0.223 31.945 31.700 0.037 0.000 1.068 7 V N 0.359 120.242 119.914 -0.052 0.000 2.815 7 V HA 0.314 4.435 4.120 0.000 0.000 0.314 7 V C -0.038 176.006 176.094 -0.084 0.000 1.064 7 V CA -0.952 61.316 62.300 -0.054 0.000 0.952 7 V CB 1.573 33.366 31.823 -0.050 0.000 1.020 7 V HN -0.175 nan 8.190 nan 0.000 0.439 8 N N 2.579 121.236 118.700 -0.072 0.000 2.415 8 N HA 0.256 4.996 4.740 0.000 0.000 0.246 8 N C 0.038 175.531 175.510 -0.029 0.000 1.078 8 N CA 0.025 53.055 53.050 -0.033 0.000 0.942 8 N CB 0.113 38.591 38.487 -0.015 0.000 1.140 8 N HN 0.772 nan 8.380 nan 0.000 0.501 9 N N 1.786 120.474 118.700 -0.021 0.000 2.517 9 N HA 0.038 4.778 4.740 0.000 0.000 0.285 9 N C -0.747 174.788 175.510 0.042 0.000 1.528 9 N CA -0.313 52.724 53.050 -0.022 0.000 0.892 9 N CB 0.232 38.645 38.487 -0.123 0.000 1.356 9 N HN 0.265 nan 8.380 nan 0.000 0.495 10 K N 0.967 121.411 120.400 0.073 0.000 2.436 10 K HA 0.101 4.421 4.320 0.000 0.000 0.275 10 K C 0.335 177.042 176.600 0.179 0.000 0.999 10 K CA 0.309 56.610 56.287 0.024 0.000 0.980 10 K CB 0.910 33.333 32.500 -0.127 0.000 0.919 10 K HN 0.239 nan 8.250 nan 0.000 0.484 11 M N 1.178 120.856 119.600 0.131 0.000 2.872 11 M HA 0.383 4.863 4.480 0.000 0.000 0.290 11 M C -0.057 176.401 176.300 0.262 0.000 1.180 11 M CA -0.523 54.895 55.300 0.196 0.000 0.839 11 M CB 0.404 33.087 32.600 0.138 0.000 1.667 11 M HN 0.518 nan 8.290 nan 0.000 0.512 12 F N 0.457 120.521 119.950 0.190 0.000 2.538 12 F HA 0.184 4.711 4.527 0.000 0.000 0.390 12 F C 0.265 176.114 175.800 0.082 0.000 1.448 12 F CA -0.051 58.034 58.000 0.142 0.000 1.115 12 F CB 0.473 39.543 39.000 0.117 0.000 1.268 12 F HN 0.533 nan 8.300 nan 0.000 0.515 13 E N -0.932 119.367 120.200 0.166 0.000 3.365 13 E HA -0.258 4.092 4.350 0.000 0.000 0.286 13 E C 0.041 176.710 176.600 0.116 0.000 1.466 13 E CA 1.258 57.713 56.400 0.092 0.000 1.995 13 E CB -1.092 28.598 29.700 -0.018 0.000 1.981 13 E HN 0.180 nan 8.360 nan 0.000 0.495 14 T N 1.050 115.591 114.554 -0.020 0.000 2.831 14 T HA 0.221 4.572 4.350 0.000 0.000 0.291 14 T C 0.921 175.565 174.700 -0.094 0.000 0.981 14 T CA 1.257 63.234 62.100 -0.205 0.000 1.174 14 T CB -0.578 68.013 68.868 -0.463 0.000 0.929 14 T HN 0.441 nan 8.240 nan 0.000 0.532 15 F N 0.139 120.166 119.950 0.127 0.000 2.544 15 F HA -0.316 4.211 4.527 0.000 0.000 0.389 15 F C 2.053 177.942 175.800 0.148 0.000 0.588 15 F CA 0.432 58.486 58.000 0.089 0.000 1.461 15 F CB -2.029 36.951 39.000 -0.034 0.000 1.995 15 F HN 0.664 nan 8.300 nan 0.000 0.282 16 S N -0.574 115.349 115.700 0.372 0.000 2.507 16 S HA -0.110 4.360 4.470 0.000 0.000 0.235 16 S C 0.957 175.680 174.600 0.204 0.000 0.988 16 S CA 1.148 59.520 58.200 0.286 0.000 0.944 16 S CB -0.421 62.952 63.200 0.290 0.000 0.762 16 S HN 0.533 nan 8.310 nan 0.000 0.526 17 Y N 1.357 121.784 120.300 0.212 0.000 2.466 17 Y HA 0.490 5.040 4.550 0.000 0.000 0.272 17 Y C 0.835 176.842 175.900 0.179 0.000 1.169 17 Y CA -0.547 57.679 58.100 0.211 0.000 1.285 17 Y CB -0.052 38.513 38.460 0.175 0.000 1.078 17 Y HN 0.228 nan 8.280 nan 0.000 0.523 18 L N 0.449 121.830 121.223 0.264 0.000 2.416 18 L HA 0.389 4.730 4.340 0.000 0.000 0.262 18 L C -2.036 174.901 176.870 0.112 0.000 1.093 18 L CA -2.304 52.629 54.840 0.154 0.000 0.801 18 L CB 0.331 42.438 42.059 0.081 0.000 1.191 18 L HN -0.158 nan 8.230 nan 0.000 0.459 19 P HA 0.094 nan 4.420 nan 0.000 0.268 19 P C -2.466 174.857 177.300 0.038 0.000 1.208 19 P CA -0.722 62.414 63.100 0.060 0.000 0.777 19 P CB -0.335 31.386 31.700 0.035 0.000 0.875 20 P HA -0.004 nan 4.420 nan 0.000 0.264 20 P C -0.347 176.944 177.300 -0.016 0.000 1.183 20 P CA 0.473 63.588 63.100 0.025 0.000 0.763 20 P CB 0.194 31.920 31.700 0.043 0.000 0.807 21 L N 2.604 123.801 121.223 -0.044 0.000 2.455 21 L HA 0.114 4.454 4.340 0.000 0.000 0.272 21 L C 1.477 178.316 176.870 -0.051 0.000 1.174 21 L CA -0.216 54.569 54.840 -0.092 0.000 0.869 21 L CB -0.094 41.873 42.059 -0.155 0.000 1.130 21 L HN 0.473 nan 8.230 nan 0.000 0.474 22 T N -1.851 112.668 114.554 -0.058 0.000 2.766 22 T HA 0.031 4.382 4.350 0.000 0.000 0.295 22 T C 0.859 175.542 174.700 -0.029 0.000 1.024 22 T CA -0.768 61.310 62.100 -0.036 0.000 1.018 22 T CB 0.995 69.841 68.868 -0.037 0.000 1.002 22 T HN 0.511 nan 8.240 nan 0.000 0.532 23 D N 0.063 120.455 120.400 -0.014 0.000 2.123 23 D HA -0.122 4.518 4.640 0.000 0.000 0.196 23 D C 1.848 178.145 176.300 -0.006 0.000 0.992 23 D CA 1.496 55.494 54.000 -0.003 0.000 0.833 23 D CB -0.267 40.532 40.800 -0.002 0.000 0.954 23 D HN 0.882 nan 8.370 nan 0.000 0.455 24 E N 0.336 120.525 120.200 -0.018 0.000 2.110 24 E HA -0.198 4.152 4.350 0.000 0.000 0.193 24 E C 1.950 178.525 176.600 -0.042 0.000 0.988 24 E CA 0.889 57.276 56.400 -0.023 0.000 0.804 24 E CB 0.130 29.814 29.700 -0.027 0.000 0.745 24 E HN 0.321 nan 8.360 nan 0.000 0.458 25 Q N -0.046 119.712 119.800 -0.071 0.000 2.123 25 Q HA -0.103 4.237 4.340 0.000 0.000 0.199 25 Q C 2.271 178.191 176.000 -0.134 0.000 0.966 25 Q CA 1.156 56.880 55.803 -0.132 0.000 0.845 25 Q CB 0.041 28.670 28.738 -0.183 0.000 0.907 25 Q HN 0.383 nan 8.270 nan 0.000 0.439 26 I N 0.575 121.109 120.570 -0.060 0.000 2.179 26 I HA -0.274 3.896 4.170 0.000 0.000 0.242 26 I C 2.418 178.594 176.117 0.098 0.000 1.088 26 I CA 0.972 62.305 61.300 0.054 0.000 1.357 26 I CB -0.404 37.678 38.000 0.136 0.000 1.051 26 I HN 0.155 nan 8.210 nan 0.000 0.409 27 A N 0.775 123.627 122.820 0.054 0.000 1.940 27 A HA -0.215 4.105 4.320 0.000 0.000 0.219 27 A C 2.523 180.143 177.584 0.060 0.000 1.176 27 A CA 2.014 54.085 52.037 0.058 0.000 0.631 27 A CB -0.848 18.171 19.000 0.032 0.000 0.814 27 A HN 0.455 nan 8.150 nan 0.000 0.446 28 A N -1.300 121.534 122.820 0.023 0.000 1.930 28 A HA -0.155 4.165 4.320 0.000 0.000 0.217 28 A C 2.103 179.729 177.584 0.070 0.000 1.175 28 A CA 1.593 53.642 52.037 0.019 0.000 0.627 28 A CB -0.403 18.572 19.000 -0.042 0.000 0.815 28 A HN 0.493 nan 8.150 nan 0.000 0.443 29 Q N -0.237 119.605 119.800 0.071 0.000 2.119 29 Q HA -0.087 4.253 4.340 0.000 0.000 0.201 29 Q C 2.304 178.496 176.000 0.320 0.000 0.972 29 Q CA 1.537 57.461 55.803 0.202 0.000 0.847 29 Q CB -0.793 28.052 28.738 0.178 0.000 0.903 29 Q HN 0.494 nan 8.270 nan 0.000 0.433 30 V N 1.812 121.876 119.914 0.249 0.000 2.427 30 V HA -0.217 3.903 4.120 0.000 0.000 0.248 30 V C 1.708 177.900 176.094 0.162 0.000 1.051 30 V CA 1.819 64.240 62.300 0.203 0.000 1.048 30 V CB -0.529 31.382 31.823 0.145 0.000 0.666 30 V HN 0.224 nan 8.190 nan 0.000 0.456 31 D N -0.853 119.632 120.400 0.141 0.000 2.149 31 D HA -0.213 4.428 4.640 0.000 0.000 0.198 31 D C 1.942 178.323 176.300 0.136 0.000 0.990 31 D CA 1.469 55.534 54.000 0.109 0.000 0.839 31 D CB -0.275 40.578 40.800 0.088 0.000 0.948 31 D HN 0.545 nan 8.370 nan 0.000 0.460 32 Y N 1.301 121.636 120.300 0.057 0.000 2.181 32 Y HA -0.142 4.409 4.550 0.000 0.000 0.288 32 Y C 2.212 178.134 175.900 0.036 0.000 1.146 32 Y CA 0.955 59.088 58.100 0.055 0.000 1.164 32 Y CB -0.394 38.148 38.460 0.137 0.000 0.982 32 Y HN -0.074 nan 8.280 nan 0.000 0.515 33 I N -1.346 119.332 120.570 0.181 0.000 2.127 33 I HA -0.345 3.825 4.170 0.000 0.000 0.241 33 I C 2.227 178.304 176.117 -0.068 0.000 1.075 33 I CA 1.531 62.929 61.300 0.163 0.000 1.334 33 I CB -0.690 37.456 38.000 0.245 0.000 1.040 33 I HN 0.025 nan 8.210 nan 0.000 0.405 34 V N 0.972 120.868 119.914 -0.030 0.000 2.307 34 V HA -0.265 3.855 4.120 0.000 0.000 0.245 34 V C 2.728 178.730 176.094 -0.153 0.000 1.045 34 V CA 1.873 64.137 62.300 -0.060 0.000 1.024 34 V CB -1.062 30.757 31.823 -0.005 0.000 0.651 34 V HN 0.503 nan 8.190 nan 0.000 0.449 35 A N 0.262 122.978 122.820 -0.173 0.000 1.986 35 A HA -0.247 4.073 4.320 0.000 0.000 0.220 35 A C 1.963 179.318 177.584 -0.383 0.000 1.171 35 A CA 2.126 54.034 52.037 -0.215 0.000 0.640 35 A CB -0.571 18.337 19.000 -0.152 0.000 0.811 35 A HN 0.631 nan 8.150 nan 0.000 0.451 36 N N -1.181 117.110 118.700 -0.682 0.000 2.336 36 N HA 0.119 4.860 4.740 0.000 0.000 0.189 36 N C 1.027 176.009 175.510 -0.880 0.000 1.113 36 N CA 0.879 53.298 53.050 -1.050 0.000 0.858 36 N CB 0.361 37.519 38.487 -2.215 0.000 0.970 36 N HN 0.629 nan 8.380 nan 0.000 0.471 37 G N 0.779 109.283 108.800 -0.493 0.000 2.176 37 G HA2 -0.207 3.753 3.960 0.000 0.000 0.252 37 G HA3 -0.207 3.753 3.960 0.000 0.000 0.252 37 G C -0.225 174.639 174.900 -0.059 0.000 1.024 37 G CA -0.181 44.789 45.100 -0.217 0.000 0.755 37 G HN 0.205 nan 8.290 nan 0.000 0.507 38 W N -0.588 120.707 121.300 -0.008 0.000 2.183 38 W HA 0.664 5.324 4.660 0.000 0.000 0.348 38 W C 0.788 177.327 176.519 0.033 0.000 1.257 38 W CA -1.587 55.767 57.345 0.015 0.000 1.324 38 W CB 0.222 29.670 29.460 -0.019 0.000 1.144 38 W HN 0.064 nan 8.180 nan 0.000 0.622 39 I N 4.135 124.892 120.570 0.312 0.000 2.297 39 I HA 0.138 4.308 4.170 0.000 0.000 0.291 39 I C -1.951 174.213 176.117 0.079 0.000 1.033 39 I CA -1.864 59.543 61.300 0.178 0.000 1.253 39 I CB 0.509 38.637 38.000 0.213 0.000 1.396 39 I HN -0.184 nan 8.210 nan 0.000 0.476 40 P HA 0.164 nan 4.420 nan 0.000 0.275 40 P C -0.769 176.508 177.300 -0.038 0.000 1.228 40 P CA -0.399 62.692 63.100 -0.015 0.000 0.786 40 P CB 1.010 32.724 31.700 0.023 0.000 0.927 41 C N 3.297 122.555 119.300 -0.070 0.000 3.171 41 C HA 0.575 5.036 4.460 0.000 0.000 0.336 41 C C -1.413 173.590 174.990 0.021 0.000 1.198 41 C CA -0.516 58.512 59.018 0.017 0.000 1.319 41 C CB 0.305 28.111 27.740 0.110 0.000 1.682 41 C HN 0.452 nan 8.230 nan 0.000 0.497 42 L N 3.822 125.135 121.223 0.151 0.000 2.325 42 L HA 0.697 5.037 4.340 0.000 0.000 0.278 42 L C -0.143 176.904 176.870 0.294 0.000 1.023 42 L CA -0.145 54.795 54.840 0.166 0.000 0.811 42 L CB 1.653 43.802 42.059 0.151 0.000 1.249 42 L HN 0.667 nan 8.230 nan 0.000 0.431 43 E N 2.195 122.564 120.200 0.282 0.000 2.343 43 E HA 0.650 5.000 4.350 0.000 0.000 0.270 43 E C -1.560 175.374 176.600 0.556 0.000 0.895 43 E CA -0.665 55.964 56.400 0.380 0.000 0.767 43 E CB 2.947 32.818 29.700 0.285 0.000 1.248 43 E HN 0.384 nan 8.360 nan 0.000 0.440 44 F N -0.766 119.347 119.950 0.273 0.000 2.662 44 F HA 0.913 5.440 4.527 0.000 0.000 0.312 44 F C -1.486 174.101 175.800 -0.356 0.000 1.113 44 F CA -1.047 56.947 58.000 -0.010 0.000 0.951 44 F CB 1.474 40.369 39.000 -0.175 0.000 1.344 44 F HN 0.516 nan 8.300 nan 0.000 0.462 45 A N 1.231 123.678 122.820 -0.622 0.000 2.566 45 A HA 0.564 4.885 4.320 0.000 0.000 0.297 45 A C -1.093 176.266 177.584 -0.375 0.000 1.059 45 A CA -0.765 50.803 52.037 -0.782 0.000 0.691 45 A CB 1.285 19.311 19.000 -1.624 0.000 1.282 45 A HN 1.028 nan 8.150 nan 0.000 0.401 46 E N 1.502 121.580 120.200 -0.204 0.000 2.408 46 E HA 0.474 4.825 4.350 0.000 0.000 0.259 46 E C 1.129 177.722 176.600 -0.012 0.000 1.110 46 E CA -0.081 56.292 56.400 -0.045 0.000 0.929 46 E CB 0.915 30.616 29.700 0.002 0.000 0.971 46 E HN 0.914 nan 8.360 nan 0.000 0.438 47 A N 2.665 125.557 122.820 0.119 0.000 1.917 47 A HA -0.265 4.055 4.320 0.000 0.000 0.219 47 A C 1.606 179.252 177.584 0.104 0.000 1.182 47 A CA 2.059 54.239 52.037 0.238 0.000 0.633 47 A CB -0.726 18.428 19.000 0.258 0.000 0.819 47 A HN 0.759 nan 8.150 nan 0.000 0.448 48 D N -0.537 119.901 120.400 0.062 0.000 2.310 48 D HA -0.048 4.592 4.640 0.000 0.000 0.212 48 D C 1.096 177.403 176.300 0.011 0.000 0.965 48 D CA 0.877 54.906 54.000 0.048 0.000 0.879 48 D CB 0.030 40.856 40.800 0.043 0.000 0.921 48 D HN 0.339 nan 8.370 nan 0.000 0.510 49 K N -0.192 120.172 120.400 -0.060 0.000 2.455 49 K HA 0.350 4.670 4.320 0.000 0.000 0.206 49 K C 1.037 177.530 176.600 -0.179 0.000 1.027 49 K CA -0.118 56.111 56.287 -0.096 0.000 1.113 49 K CB 1.354 33.770 32.500 -0.139 0.000 0.850 49 K HN -0.038 nan 8.250 nan 0.000 0.503 50 A N 0.042 122.732 122.820 -0.216 0.000 1.911 50 A HA 0.086 4.406 4.320 0.000 0.000 0.212 50 A C 0.408 177.867 177.584 -0.208 0.000 1.189 50 A CA 0.727 52.548 52.037 -0.360 0.000 0.639 50 A CB -0.042 18.462 19.000 -0.827 0.000 0.839 50 A HN 0.193 nan 8.150 nan 0.000 0.449 51 Y N -1.354 118.925 120.300 -0.034 0.000 2.361 51 Y HA 0.446 4.996 4.550 0.000 0.000 0.332 51 Y C 0.536 176.413 175.900 -0.039 0.000 1.101 51 Y CA -0.932 57.112 58.100 -0.094 0.000 1.137 51 Y CB 1.399 39.778 38.460 -0.136 0.000 1.207 51 Y HN -0.073 nan 8.280 nan 0.000 0.463 52 V N 3.917 123.891 119.914 0.100 0.000 2.726 52 V HA -0.025 4.095 4.120 0.000 0.000 0.304 52 V C 0.121 176.260 176.094 0.074 0.000 1.115 52 V CA 1.100 63.418 62.300 0.030 0.000 1.264 52 V CB -0.084 31.659 31.823 -0.133 0.000 0.867 52 V HN 0.912 nan 8.190 nan 0.000 0.498 53 S N 4.461 120.230 115.700 0.115 0.000 2.720 53 S HA 0.558 5.028 4.470 0.000 0.000 0.287 53 S C -0.166 174.537 174.600 0.173 0.000 1.168 53 S CA -0.814 57.461 58.200 0.125 0.000 0.832 53 S CB 1.936 65.195 63.200 0.098 0.000 1.166 53 S HN 0.588 nan 8.310 nan 0.000 0.493 54 N N 0.543 119.324 118.700 0.135 0.000 2.170 54 N HA 0.091 4.831 4.740 0.000 0.000 0.222 54 N C 1.225 176.761 175.510 0.044 0.000 1.218 54 N CA 0.264 53.390 53.050 0.126 0.000 0.889 54 N CB 0.317 38.863 38.487 0.098 0.000 1.083 54 N HN 0.815 nan 8.380 nan 0.000 0.520 55 E N 0.817 121.041 120.200 0.040 0.000 2.160 55 E HA -0.094 4.256 4.350 0.000 0.000 0.195 55 E C 0.907 177.446 176.600 -0.103 0.000 0.991 55 E CA 1.133 57.523 56.400 -0.017 0.000 0.810 55 E CB -0.316 29.389 29.700 0.008 0.000 0.742 55 E HN -0.036 nan 8.360 nan 0.000 0.466 56 S N 1.172 116.806 115.700 -0.111 0.000 2.447 56 S HA 0.069 4.539 4.470 0.000 0.000 0.233 56 S C 1.989 176.081 174.600 -0.847 0.000 1.006 56 S CA 0.778 58.788 58.200 -0.316 0.000 0.957 56 S CB -0.180 62.925 63.200 -0.159 0.000 0.773 56 S HN 0.546 nan 8.310 nan 0.000 0.507 57 A N 1.257 123.584 122.820 -0.822 0.000 2.178 57 A HA 0.055 4.375 4.320 0.000 0.000 0.218 57 A C 1.866 179.091 177.584 -0.598 0.000 1.157 57 A CA 0.552 51.925 52.037 -1.107 0.000 0.689 57 A CB -0.664 18.095 19.000 -0.402 0.000 0.787 57 A HN 0.538 nan 8.150 nan 0.000 0.465 58 I N -0.739 119.608 120.570 -0.373 0.000 2.423 58 I HA -0.255 3.915 4.170 0.000 0.000 0.254 58 I C 2.110 178.126 176.117 -0.169 0.000 1.151 58 I CA 1.207 62.389 61.300 -0.198 0.000 1.421 58 I CB -0.042 37.881 38.000 -0.128 0.000 1.079 58 I HN 0.322 nan 8.210 nan 0.000 0.431 59 R N -0.478 119.864 120.500 -0.264 0.000 2.310 59 R HA 0.153 4.494 4.340 0.000 0.000 0.202 59 R C 0.118 176.502 176.300 0.139 0.000 0.933 59 R CA -0.032 56.022 56.100 -0.077 0.000 1.054 59 R CB 0.053 30.316 30.300 -0.062 0.000 0.985 59 R HN 0.241 nan 8.270 nan 0.000 0.489 60 F N -0.448 119.442 119.950 -0.100 0.000 2.399 60 F HA 0.343 4.870 4.527 0.000 0.000 0.328 60 F C 1.633 177.391 175.800 -0.070 0.000 1.084 60 F CA -1.328 56.608 58.000 -0.107 0.000 1.053 60 F CB 1.087 40.001 39.000 -0.144 0.000 1.209 60 F HN -0.009 nan 8.300 nan 0.000 0.502 61 G N 0.093 108.963 108.800 0.117 0.000 2.679 61 G HA2 0.016 3.976 3.960 0.000 0.000 0.202 61 G HA3 0.016 3.976 3.960 0.000 0.000 0.202 61 G C -0.108 174.821 174.900 0.050 0.000 1.566 61 G CA -0.470 44.658 45.100 0.047 0.000 1.074 61 G HN 0.511 nan 8.290 nan 0.000 0.564 62 S N 0.515 116.218 115.700 0.006 0.000 3.324 62 S HA 0.251 4.722 4.470 0.000 0.000 0.229 62 S C 0.716 175.299 174.600 -0.029 0.000 1.417 62 S CA -0.105 58.097 58.200 0.004 0.000 1.211 62 S CB -0.128 63.070 63.200 -0.003 0.000 1.157 62 S HN 0.820 nan 8.310 nan 0.000 0.491 63 V N -1.180 118.698 119.914 -0.061 0.000 2.991 63 V HA 0.288 4.408 4.120 0.000 0.000 0.355 63 V C 1.227 177.223 176.094 -0.162 0.000 1.384 63 V CA -0.027 62.175 62.300 -0.164 0.000 1.171 63 V CB -0.222 31.420 31.823 -0.302 0.000 1.190 63 V HN 0.512 nan 8.190 nan 0.000 0.540 64 S N -1.097 114.619 115.700 0.027 0.000 2.562 64 S HA 0.045 4.515 4.470 0.000 0.000 0.221 64 S C 0.890 175.503 174.600 0.020 0.000 0.975 64 S CA 0.270 58.557 58.200 0.145 0.000 0.918 64 S CB -0.952 62.376 63.200 0.213 0.000 0.772 64 S HN 0.620 nan 8.310 nan 0.000 0.531 65 C N 2.481 121.769 119.300 -0.020 0.000 2.419 65 C HA 0.157 4.617 4.460 0.000 0.000 0.398 65 C C 1.459 176.405 174.990 -0.073 0.000 1.498 65 C CA 0.013 59.008 59.018 -0.040 0.000 1.494 65 C CB -2.068 25.659 27.740 -0.022 0.000 2.485 65 C HN 0.825 nan 8.230 nan 0.000 0.608 66 L N 2.030 123.165 121.223 -0.147 0.000 4.179 66 L HA -0.241 4.099 4.340 0.000 0.000 0.418 66 L C 0.019 176.728 176.870 -0.269 0.000 1.168 66 L CA 0.489 55.234 54.840 -0.159 0.000 0.972 66 L CB -1.701 40.362 42.059 0.006 0.000 2.005 66 L HN 0.827 nan 8.230 nan 0.000 0.935 67 Y N 0.295 120.301 120.300 -0.490 0.000 2.335 67 Y HA 0.584 5.134 4.550 0.000 0.000 0.339 67 Y C -0.171 175.339 175.900 -0.650 0.000 0.987 67 Y CA -0.493 57.412 58.100 -0.325 0.000 1.140 67 Y CB 0.666 39.139 38.460 0.022 0.000 1.173 67 Y HN 0.009 nan 8.280 nan 0.000 0.486 68 Y N 3.412 123.381 120.300 -0.552 0.000 2.504 68 Y HA 0.297 4.847 4.550 0.000 0.000 0.344 68 Y C -0.385 175.214 175.900 -0.502 0.000 1.023 68 Y CA -1.506 56.400 58.100 -0.322 0.000 1.020 68 Y CB 1.259 39.627 38.460 -0.154 0.000 1.282 68 Y HN 0.530 nan 8.280 nan 0.000 0.454 69 D N 2.069 122.453 120.400 -0.027 0.000 2.344 69 D HA 0.105 4.745 4.640 0.000 0.000 0.244 69 D C -0.037 176.297 176.300 0.058 0.000 1.134 69 D CA 0.315 54.332 54.000 0.030 0.000 0.930 69 D CB 0.640 41.522 40.800 0.136 0.000 1.175 69 D HN 0.696 nan 8.370 nan 0.000 0.437 70 N N 0.320 119.074 118.700 0.089 0.000 2.850 70 N HA -0.188 4.552 4.740 0.000 0.000 0.249 70 N C 0.892 176.494 175.510 0.153 0.000 1.060 70 N CA 0.562 53.703 53.050 0.152 0.000 0.825 70 N CB -0.873 37.697 38.487 0.138 0.000 1.132 70 N HN 0.472 nan 8.380 nan 0.000 0.564 71 R N -0.613 119.887 120.500 0.001 0.000 2.062 71 R HA 0.045 4.385 4.340 0.000 0.000 0.226 71 R C 0.141 176.365 176.300 -0.126 0.000 1.125 71 R CA 0.835 56.845 56.100 -0.150 0.000 0.966 71 R CB -0.070 30.059 30.300 -0.284 0.000 0.861 71 R HN 0.167 nan 8.270 nan 0.000 0.433 72 Y N -0.077 120.250 120.300 0.044 0.000 2.526 72 Y HA -0.106 4.444 4.550 0.000 0.000 0.330 72 Y C 0.375 176.440 175.900 0.274 0.000 1.156 72 Y CA -0.132 58.018 58.100 0.083 0.000 1.419 72 Y CB 0.189 38.683 38.460 0.056 0.000 1.250 72 Y HN 0.025 nan 8.280 nan 0.000 0.540 73 W N 0.337 121.690 121.300 0.090 0.000 2.941 73 W HA 0.471 5.131 4.660 0.000 0.000 0.352 73 W C -0.381 176.043 176.519 -0.158 0.000 1.368 73 W CA -1.378 55.928 57.345 -0.065 0.000 1.232 73 W CB 0.290 29.700 29.460 -0.083 0.000 1.586 73 W HN 0.129 nan 8.180 nan 0.000 0.649 74 T N 2.409 116.841 114.554 -0.202 0.000 2.806 74 T HA 0.301 4.652 4.350 0.000 0.000 0.290 74 T C 0.069 174.579 174.700 -0.318 0.000 0.966 74 T CA -0.534 61.292 62.100 -0.456 0.000 1.060 74 T CB 0.479 68.736 68.868 -1.018 0.000 0.927 74 T HN 0.206 nan 8.240 nan 0.000 0.485 75 M N 4.381 123.951 119.600 -0.050 0.000 2.217 75 M HA 0.157 4.637 4.480 0.000 0.000 0.352 75 M C -0.346 176.166 176.300 0.352 0.000 1.376 75 M CA -0.397 54.992 55.300 0.149 0.000 1.107 75 M CB 0.445 33.109 32.600 0.107 0.000 1.723 75 M HN 0.694 nan 8.290 nan 0.000 0.461 76 W N 8.791 130.288 121.300 0.327 0.000 2.437 76 W HA 0.168 4.828 4.660 0.000 0.000 0.312 76 W C -0.039 176.590 176.519 0.184 0.000 1.242 76 W CA -0.178 57.370 57.345 0.339 0.000 1.340 76 W CB 0.429 30.044 29.460 0.259 0.000 1.327 76 W HN 0.903 nan 8.180 nan 0.000 0.476 77 K N 1.898 122.066 120.400 -0.387 0.000 1.699 77 K HA -0.307 4.013 4.320 0.000 0.000 0.127 77 K C -0.281 176.275 176.600 -0.072 0.000 1.157 77 K CA 1.564 57.658 56.287 -0.321 0.000 0.341 77 K CB -1.344 30.887 32.500 -0.448 0.000 0.645 77 K HN 0.535 nan 8.250 nan 0.000 0.848 78 L N 1.043 122.247 121.223 -0.031 0.000 2.327 78 L HA 0.479 4.819 4.340 0.000 0.000 0.258 78 L C -2.434 174.409 176.870 -0.044 0.000 1.024 78 L CA -2.332 52.517 54.840 0.014 0.000 0.825 78 L CB 1.872 43.972 42.059 0.068 0.000 1.386 78 L HN 0.318 nan 8.230 nan 0.000 0.417 79 P HA 0.086 nan 4.420 nan 0.000 0.266 79 P C -0.625 176.326 177.300 -0.581 0.000 1.195 79 P CA 0.255 63.126 63.100 -0.381 0.000 0.768 79 P CB 0.318 31.622 31.700 -0.660 0.000 0.838 80 M N 2.861 122.279 119.600 -0.304 0.000 3.586 80 M HA 0.200 4.680 4.480 0.000 0.000 0.225 80 M C -0.447 175.792 176.300 -0.101 0.000 1.428 80 M CA -0.209 55.009 55.300 -0.136 0.000 1.613 80 M CB -0.879 31.714 32.600 -0.011 0.000 1.063 80 M HN 0.176 nan 8.290 nan 0.000 0.593 81 F N 1.012 121.020 119.950 0.096 0.000 2.608 81 F HA 0.247 4.774 4.527 0.000 0.000 0.380 81 F C 1.610 177.449 175.800 0.065 0.000 1.083 81 F CA 1.095 59.145 58.000 0.083 0.000 1.266 81 F CB -0.136 38.902 39.000 0.062 0.000 1.076 81 F HN 0.778 nan 8.300 nan 0.000 0.574 82 G N 1.041 109.985 108.800 0.238 0.000 2.179 82 G HA2 -0.336 3.624 3.960 0.000 0.000 0.260 82 G HA3 -0.336 3.624 3.960 0.000 0.000 0.260 82 G C 0.302 175.262 174.900 0.099 0.000 0.977 82 G CA -0.214 44.973 45.100 0.145 0.000 0.641 82 G HN 0.947 nan 8.290 nan 0.000 0.533 83 C N 1.220 120.576 119.300 0.093 0.000 2.648 83 C HA 0.655 5.115 4.460 0.000 0.000 0.415 83 C C 1.628 176.649 174.990 0.052 0.000 1.366 83 C CA 0.326 59.384 59.018 0.066 0.000 1.756 83 C CB -0.400 27.375 27.740 0.058 0.000 2.549 83 C HN 0.501 nan 8.230 nan 0.000 0.597 84 R N 2.182 122.706 120.500 0.040 0.000 2.600 84 R HA 0.223 4.563 4.340 0.000 0.000 0.392 84 R C -0.847 175.467 176.300 0.023 0.000 1.032 84 R CA -0.167 55.947 56.100 0.025 0.000 1.139 84 R CB 0.210 30.521 30.300 0.019 0.000 1.400 84 R HN 0.693 nan 8.270 nan 0.000 0.566 85 D N 0.435 120.854 120.400 0.032 0.000 2.462 85 D HA 0.218 4.858 4.640 0.000 0.000 0.245 85 D C -1.961 174.361 176.300 0.037 0.000 1.122 85 D CA -2.482 51.537 54.000 0.031 0.000 0.864 85 D CB 2.032 42.851 40.800 0.032 0.000 1.098 85 D HN -0.206 nan 8.370 nan 0.000 0.541 86 P HA -0.121 nan 4.420 nan 0.000 0.216 86 P C 1.697 179.022 177.300 0.043 0.000 1.150 86 P CA 0.916 64.043 63.100 0.045 0.000 0.837 86 P CB 0.175 31.901 31.700 0.045 0.000 0.786 87 M N -0.904 118.717 119.600 0.035 0.000 2.159 87 M HA -0.155 4.325 4.480 0.000 0.000 0.263 87 M C 2.193 178.514 176.300 0.036 0.000 1.063 87 M CA 1.581 56.901 55.300 0.032 0.000 1.110 87 M CB -1.702 30.913 32.600 0.026 0.000 1.374 87 M HN 0.097 nan 8.290 nan 0.000 0.411 88 Q N -0.200 119.624 119.800 0.040 0.000 2.096 88 Q HA -0.142 4.199 4.340 0.000 0.000 0.204 88 Q C 2.098 178.131 176.000 0.055 0.000 0.982 88 Q CA 1.587 57.419 55.803 0.049 0.000 0.850 88 Q CB 0.100 28.869 28.738 0.051 0.000 0.901 88 Q HN 0.350 nan 8.270 nan 0.000 0.422 89 V N 0.922 120.868 119.914 0.052 0.000 2.295 89 V HA -0.287 3.834 4.120 0.000 0.000 0.246 89 V C 2.266 178.382 176.094 0.036 0.000 1.049 89 V CA 1.546 63.876 62.300 0.050 0.000 1.024 89 V CB -0.587 31.267 31.823 0.052 0.000 0.648 89 V HN 0.378 nan 8.190 nan 0.000 0.447 90 L N -0.534 120.710 121.223 0.034 0.000 2.042 90 L HA -0.206 4.134 4.340 0.000 0.000 0.210 90 L C 2.816 179.691 176.870 0.008 0.000 1.076 90 L CA 1.732 56.584 54.840 0.021 0.000 0.749 90 L CB -0.638 41.436 42.059 0.026 0.000 0.893 90 L HN 0.244 nan 8.230 nan 0.000 0.432 91 R N -0.417 120.096 120.500 0.021 0.000 2.096 91 R HA -0.134 4.206 4.340 0.000 0.000 0.235 91 R C 2.229 178.545 176.300 0.028 0.000 1.127 91 R CA 0.938 57.052 56.100 0.023 0.000 0.968 91 R CB -0.164 30.159 30.300 0.038 0.000 0.861 91 R HN 0.316 nan 8.270 nan 0.000 0.440 92 E N 0.779 121.010 120.200 0.053 0.000 2.106 92 E HA -0.125 4.226 4.350 0.000 0.000 0.192 92 E C 2.012 178.547 176.600 -0.109 0.000 0.984 92 E CA 0.894 57.343 56.400 0.081 0.000 0.806 92 E CB -0.123 29.686 29.700 0.182 0.000 0.750 92 E HN 0.365 nan 8.360 nan 0.000 0.458 93 I N 0.389 120.898 120.570 -0.101 0.000 2.163 93 I HA -0.267 3.903 4.170 0.000 0.000 0.243 93 I C 2.362 178.359 176.117 -0.200 0.000 1.085 93 I CA 0.783 61.983 61.300 -0.167 0.000 1.347 93 I CB -0.327 37.619 38.000 -0.091 0.000 1.044 93 I HN -0.059 nan 8.210 nan 0.000 0.408 94 V N 1.035 120.874 119.914 -0.126 0.000 2.287 94 V HA -0.333 3.787 4.120 0.000 0.000 0.248 94 V C 2.725 178.721 176.094 -0.163 0.000 1.053 94 V CA 2.141 64.371 62.300 -0.116 0.000 1.027 94 V CB -1.122 30.666 31.823 -0.059 0.000 0.646 94 V HN 0.518 nan 8.190 nan 0.000 0.447 95 A N -1.052 121.683 122.820 -0.142 0.000 1.877 95 A HA -0.296 4.024 4.320 0.000 0.000 0.216 95 A C 2.439 179.742 177.584 -0.468 0.000 1.186 95 A CA 2.171 54.140 52.037 -0.114 0.000 0.620 95 A CB -1.220 17.868 19.000 0.147 0.000 0.822 95 A HN 0.627 nan 8.150 nan 0.000 0.443 96 C N -0.073 118.630 119.300 -0.996 0.000 2.436 96 C HA -0.120 4.340 4.460 0.000 0.000 0.277 96 C C 3.230 177.758 174.990 -0.771 0.000 1.241 96 C CA 2.409 60.401 59.018 -1.709 0.000 1.721 96 C CB -1.469 25.278 27.740 -1.655 0.000 2.043 96 C HN 0.747 nan 8.230 nan 0.000 0.472 97 T N -1.101 113.170 114.554 -0.472 0.000 2.833 97 T HA -0.215 4.135 4.350 0.000 0.000 0.269 97 T C 1.911 176.478 174.700 -0.221 0.000 1.054 97 T CA 1.842 63.777 62.100 -0.274 0.000 1.135 97 T CB -0.539 68.208 68.868 -0.202 0.000 0.869 97 T HN 0.730 nan 8.240 nan 0.000 0.466 98 K N 1.319 121.582 120.400 -0.229 0.000 2.057 98 K HA 0.118 4.438 4.320 0.000 0.000 0.206 98 K C 2.620 179.097 176.600 -0.205 0.000 1.050 98 K CA 1.062 57.246 56.287 -0.172 0.000 0.935 98 K CB -0.509 31.916 32.500 -0.125 0.000 0.715 98 K HN 0.414 nan 8.250 nan 0.000 0.439 99 A N 0.155 122.814 122.820 -0.267 0.000 1.968 99 A HA -0.015 4.305 4.320 0.000 0.000 0.217 99 A C 0.541 177.694 177.584 -0.717 0.000 1.169 99 A CA 0.853 52.651 52.037 -0.397 0.000 0.638 99 A CB -0.059 18.808 19.000 -0.223 0.000 0.812 99 A HN 0.279 nan 8.150 nan 0.000 0.446 100 F N -0.465 119.328 119.950 -0.262 0.000 2.531 100 F HA 0.305 4.832 4.527 0.000 0.000 0.333 100 F C -1.732 173.948 175.800 -0.200 0.000 1.292 100 F CA -1.734 56.127 58.000 -0.232 0.000 1.184 100 F CB 1.580 40.362 39.000 -0.363 0.000 1.426 100 F HN 0.076 nan 8.300 nan 0.000 0.559 101 P HA -0.097 nan 4.420 nan 0.000 0.223 101 P C 0.350 177.610 177.300 -0.066 0.000 1.151 101 P CA 1.303 64.356 63.100 -0.077 0.000 0.787 101 P CB 0.454 32.104 31.700 -0.082 0.000 0.788 102 D N -0.634 119.750 120.400 -0.026 0.000 2.363 102 D HA 0.225 4.865 4.640 0.000 0.000 0.214 102 D C 0.824 177.086 176.300 -0.062 0.000 1.093 102 D CA 0.014 53.987 54.000 -0.044 0.000 0.837 102 D CB 0.526 41.323 40.800 -0.005 0.000 0.948 102 D HN 0.128 nan 8.370 nan 0.000 0.507 103 A N 0.162 122.960 122.820 -0.036 0.000 2.282 103 A HA 0.462 4.782 4.320 0.000 0.000 0.319 103 A C -0.673 176.802 177.584 -0.182 0.000 1.121 103 A CA -0.469 51.540 52.037 -0.047 0.000 0.836 103 A CB 0.542 19.575 19.000 0.056 0.000 1.146 103 A HN -0.017 nan 8.150 nan 0.000 0.494 104 Y N 0.161 120.326 120.300 -0.224 0.000 2.359 104 Y HA 0.402 4.952 4.550 0.000 0.000 0.330 104 Y C 0.292 176.109 175.900 -0.137 0.000 1.143 104 Y CA 0.585 58.526 58.100 -0.264 0.000 1.318 104 Y CB 1.027 39.239 38.460 -0.413 0.000 1.234 104 Y HN 0.312 nan 8.280 nan 0.000 0.522 105 V N 4.689 124.681 119.914 0.130 0.000 2.686 105 V HA 0.559 4.680 4.120 0.000 0.000 0.306 105 V C -0.732 175.467 176.094 0.175 0.000 1.065 105 V CA -1.174 61.237 62.300 0.185 0.000 0.894 105 V CB 1.944 33.765 31.823 -0.003 0.000 1.004 105 V HN 0.778 nan 8.190 nan 0.000 0.424 106 R N 3.778 124.406 120.500 0.214 0.000 2.686 106 R HA 0.851 5.191 4.340 0.000 0.000 0.286 106 R C -1.565 174.647 176.300 -0.148 0.000 0.969 106 R CA -0.873 55.205 56.100 -0.037 0.000 0.898 106 R CB 2.263 32.483 30.300 -0.133 0.000 1.183 106 R HN 0.542 nan 8.270 nan 0.000 0.456 107 L N 3.597 124.595 121.223 -0.375 0.000 2.289 107 L HA 0.518 4.858 4.340 0.000 0.000 0.285 107 L C -0.556 176.051 176.870 -0.437 0.000 1.049 107 L CA -0.369 54.227 54.840 -0.407 0.000 0.804 107 L CB 1.673 43.409 42.059 -0.539 0.000 1.195 107 L HN 0.674 nan 8.230 nan 0.000 0.428 108 V N 2.264 121.982 119.914 -0.327 0.000 3.126 108 V HA 1.070 5.190 4.120 0.000 0.000 0.314 108 V C -0.626 175.218 176.094 -0.417 0.000 1.138 108 V CA -0.197 61.867 62.300 -0.393 0.000 1.034 108 V CB 1.439 32.972 31.823 -0.483 0.000 1.075 108 V HN 1.171 nan 8.190 nan 0.000 0.442 109 A N 1.271 123.793 122.820 -0.496 0.000 2.486 109 A HA 0.918 5.239 4.320 0.000 0.000 0.300 109 A C -1.474 175.755 177.584 -0.591 0.000 1.048 109 A CA -0.455 51.331 52.037 -0.419 0.000 0.696 109 A CB 1.474 20.440 19.000 -0.057 0.000 1.278 109 A HN 0.851 nan 8.150 nan 0.000 0.405 110 F N 1.053 120.974 119.950 -0.048 0.000 2.450 110 F HA 0.471 4.998 4.527 0.000 0.000 0.332 110 F C 0.333 176.103 175.800 -0.050 0.000 1.093 110 F CA -0.601 57.358 58.000 -0.069 0.000 1.003 110 F CB 1.764 40.766 39.000 0.003 0.000 1.151 110 F HN 0.550 nan 8.300 nan 0.000 0.474 111 D N 2.228 122.671 120.400 0.071 0.000 2.303 111 D HA 0.074 4.715 4.640 0.000 0.000 0.236 111 D C 0.402 176.793 176.300 0.153 0.000 1.068 111 D CA -0.240 53.821 54.000 0.102 0.000 0.830 111 D CB 0.951 41.707 40.800 -0.073 0.000 1.109 111 D HN 0.663 nan 8.370 nan 0.000 0.496 112 N N 3.326 122.138 118.700 0.187 0.000 2.463 112 N HA -0.124 4.616 4.740 0.000 0.000 0.181 112 N C 0.819 176.383 175.510 0.091 0.000 1.078 112 N CA 0.483 53.613 53.050 0.132 0.000 0.902 112 N CB 0.260 38.833 38.487 0.143 0.000 0.970 112 N HN 0.387 nan 8.380 nan 0.000 0.451 113 Q N 1.161 121.022 119.800 0.102 0.000 2.089 113 Q HA 0.099 4.439 4.340 0.000 0.000 0.195 113 Q C 1.411 177.445 176.000 0.057 0.000 0.963 113 Q CA 1.086 56.935 55.803 0.077 0.000 0.834 113 Q CB -0.092 28.700 28.738 0.090 0.000 0.906 113 Q HN 0.465 nan 8.270 nan 0.000 0.452 114 K N 0.875 121.309 120.400 0.058 0.000 2.432 114 K HA -0.033 4.287 4.320 0.000 0.000 0.196 114 K C 0.249 176.866 176.600 0.027 0.000 1.038 114 K CA -0.025 56.282 56.287 0.034 0.000 0.986 114 K CB 0.114 32.627 32.500 0.020 0.000 0.782 114 K HN 0.177 nan 8.250 nan 0.000 0.485 115 Q N 0.944 120.768 119.800 0.039 0.000 2.439 115 Q HA -0.206 4.135 4.340 0.000 0.000 0.361 115 Q C -1.603 174.416 176.000 0.032 0.000 1.408 115 Q CA 0.131 55.953 55.803 0.032 0.000 1.052 115 Q CB -0.925 27.820 28.738 0.013 0.000 1.233 115 Q HN 0.115 nan 8.270 nan 0.000 0.347 116 V N 1.382 121.330 119.914 0.057 0.000 3.147 116 V HA 0.299 4.419 4.120 0.000 0.000 0.299 116 V C -0.932 175.234 176.094 0.121 0.000 1.302 116 V CA -0.559 61.779 62.300 0.063 0.000 1.015 116 V CB 2.174 33.996 31.823 -0.001 0.000 1.086 116 V HN 0.530 nan 8.190 nan 0.000 0.437 117 Q N 2.579 122.479 119.800 0.168 0.000 2.330 117 Q HA 0.235 4.575 4.340 0.000 0.000 0.279 117 Q C 0.114 175.999 176.000 -0.192 0.000 1.024 117 Q CA 0.606 56.407 55.803 -0.004 0.000 0.900 117 Q CB 1.006 29.710 28.738 -0.056 0.000 1.221 117 Q HN 0.756 nan 8.270 nan 0.000 0.396 118 I N 3.577 123.927 120.570 -0.368 0.000 4.288 118 I HA 0.135 4.305 4.170 0.000 0.000 0.331 118 I C -0.705 175.150 176.117 -0.436 0.000 1.322 118 I CA 0.014 61.006 61.300 -0.514 0.000 1.149 118 I CB 0.716 38.105 38.000 -1.019 0.000 1.112 118 I HN 0.783 nan 8.210 nan 0.000 0.403 119 M N -1.162 118.241 119.600 -0.329 0.000 2.773 119 M HA 0.842 5.322 4.480 0.000 0.000 0.270 119 M C -0.677 175.527 176.300 -0.160 0.000 1.238 119 M CA -0.484 54.723 55.300 -0.156 0.000 0.832 119 M CB 1.449 34.070 32.600 0.034 0.000 1.672 119 M HN -0.193 nan 8.290 nan 0.000 0.480 120 G N 0.877 109.638 108.800 -0.065 0.000 2.498 120 G HA2 0.622 4.583 3.960 0.000 0.000 0.301 120 G HA3 0.622 4.583 3.960 0.000 0.000 0.301 120 G C -2.017 172.908 174.900 0.041 0.000 1.577 120 G CA -0.552 44.469 45.100 -0.131 0.000 0.868 120 G HN 1.776 nan 8.290 nan 0.000 0.599 121 F N -0.137 119.787 119.950 -0.043 0.000 2.719 121 F HA 0.764 5.291 4.527 0.000 0.000 0.309 121 F C -1.364 174.447 175.800 0.017 0.000 1.138 121 F CA -1.623 56.393 58.000 0.027 0.000 0.943 121 F CB 1.230 40.356 39.000 0.210 0.000 1.304 121 F HN 0.568 nan 8.300 nan 0.000 0.445 122 L N 2.667 123.993 121.223 0.171 0.000 2.410 122 L HA 0.492 4.832 4.340 0.000 0.000 0.273 122 L C 0.658 177.571 176.870 0.073 0.000 1.152 122 L CA 0.179 55.014 54.840 -0.008 0.000 0.855 122 L CB 1.549 43.493 42.059 -0.191 0.000 1.129 122 L HN 0.809 nan 8.230 nan 0.000 0.463 123 V N 1.001 120.895 119.914 -0.033 0.000 3.635 123 V HA 0.346 4.466 4.120 0.000 0.000 0.266 123 V C 0.223 176.276 176.094 -0.069 0.000 1.316 123 V CA 0.120 62.417 62.300 -0.005 0.000 1.060 123 V CB -0.303 31.494 31.823 -0.043 0.000 0.820 123 V HN 0.844 nan 8.190 nan 0.000 0.447 124 Q N 1.645 121.374 119.800 -0.118 0.000 2.309 124 Q HA 0.575 4.916 4.340 0.000 0.000 0.273 124 Q C -1.100 174.725 176.000 -0.292 0.000 1.040 124 Q CA -0.781 54.913 55.803 -0.181 0.000 0.834 124 Q CB 2.625 31.266 28.738 -0.162 0.000 1.345 124 Q HN 0.699 nan 8.270 nan 0.000 0.414 125 R N 2.452 122.710 120.500 -0.403 0.000 2.740 125 R HA 0.694 5.034 4.340 0.000 0.000 0.282 125 R C -2.662 173.309 176.300 -0.549 0.000 0.969 125 R CA -1.834 53.847 56.100 -0.698 0.000 0.918 125 R CB 1.462 31.365 30.300 -0.663 0.000 1.175 125 R HN 0.338 nan 8.270 nan 0.000 0.464 126 P HA -0.046 nan 4.420 nan 0.000 0.266 126 P C -0.285 176.916 177.300 -0.166 0.000 1.195 126 P CA -0.097 62.809 63.100 -0.323 0.000 0.768 126 P CB 0.637 32.163 31.700 -0.289 0.000 0.838 127 K N 0.760 121.113 120.400 -0.079 0.000 2.442 127 K HA -0.055 4.265 4.320 0.000 0.000 0.198 127 K C 1.354 177.985 176.600 0.053 0.000 1.042 127 K CA 1.263 57.553 56.287 0.006 0.000 0.958 127 K CB -0.585 31.917 32.500 0.004 0.000 0.766 127 K HN 0.456 nan 8.250 nan 0.000 0.474 128 S N 0.739 116.457 115.700 0.030 0.000 2.527 128 S HA 0.155 4.625 4.470 0.000 0.000 0.222 128 S C 1.064 175.733 174.600 0.115 0.000 0.985 128 S CA -0.144 58.092 58.200 0.060 0.000 0.921 128 S CB -0.155 63.069 63.200 0.039 0.000 0.772 128 S HN 0.350 nan 8.310 nan 0.000 0.529 129 A N 2.862 125.774 122.820 0.153 0.000 2.524 129 A HA 0.432 4.753 4.320 0.000 0.000 0.250 129 A C 1.117 178.939 177.584 0.397 0.000 1.078 129 A CA -0.541 51.674 52.037 0.295 0.000 0.761 129 A CB 0.059 19.238 19.000 0.298 0.000 1.012 129 A HN 0.654 nan 8.150 nan 0.000 0.500 130 R N 1.961 122.637 120.500 0.293 0.000 2.616 130 R HA 0.119 4.460 4.340 0.000 0.000 0.427 130 R C -1.071 175.291 176.300 0.104 0.000 1.030 130 R CA 0.162 56.334 56.100 0.120 0.000 1.133 130 R CB 0.134 30.457 30.300 0.038 0.000 1.444 130 R HN 0.633 nan 8.270 nan 0.000 0.578 131 D N 0.820 121.398 120.400 0.298 0.000 2.358 131 D HA 0.017 4.657 4.640 0.000 0.000 0.224 131 D C 0.160 176.641 176.300 0.303 0.000 1.123 131 D CA -0.369 53.775 54.000 0.239 0.000 0.833 131 D CB 0.017 40.974 40.800 0.261 0.000 0.946 131 D HN 0.409 nan 8.370 nan 0.000 0.505 132 W N -0.430 120.917 121.300 0.079 0.000 3.029 132 W HA 0.633 5.293 4.660 0.000 0.000 0.339 132 W C -1.100 175.422 176.519 0.004 0.000 1.198 132 W CA -0.931 56.452 57.345 0.064 0.000 1.148 132 W CB 0.503 30.050 29.460 0.144 0.000 1.451 132 W HN -0.365 nan 8.180 nan 0.000 0.564 133 Q N 2.100 121.880 119.800 -0.032 0.000 2.345 133 Q HA 0.451 4.791 4.340 0.000 0.000 0.268 133 Q C -2.160 173.757 176.000 -0.138 0.000 1.054 133 Q CA -2.031 53.607 55.803 -0.276 0.000 0.835 133 Q CB 2.293 30.897 28.738 -0.224 0.000 1.339 133 Q HN 0.166 nan 8.270 nan 0.000 0.447 134 P HA 0.040 nan 4.420 nan 0.000 0.270 134 P C 0.060 177.352 177.300 -0.013 0.000 1.223 134 P CA 0.127 63.203 63.100 -0.040 0.000 0.785 134 P CB 0.638 32.273 31.700 -0.108 0.000 0.923 135 A N 3.023 125.873 122.820 0.050 0.000 1.917 135 A HA -0.249 4.071 4.320 0.000 0.000 0.219 135 A C 1.648 179.229 177.584 -0.005 0.000 1.182 135 A CA 2.235 54.296 52.037 0.040 0.000 0.633 135 A CB -1.412 17.632 19.000 0.074 0.000 0.819 135 A HN 0.747 nan 8.150 nan 0.000 0.448 136 N N -1.195 117.495 118.700 -0.017 0.000 2.461 136 N HA -0.021 4.719 4.740 0.000 0.000 0.188 136 N C 0.677 176.144 175.510 -0.071 0.000 1.134 136 N CA 0.652 53.685 53.050 -0.028 0.000 0.878 136 N CB -0.005 38.473 38.487 -0.015 0.000 0.972 136 N HN 0.421 nan 8.380 nan 0.000 0.456 137 K N 0.152 120.482 120.400 -0.118 0.000 2.413 137 K HA 0.256 4.576 4.320 0.000 0.000 0.204 137 K C 1.003 177.452 176.600 -0.253 0.000 1.041 137 K CA -0.221 55.969 56.287 -0.162 0.000 1.082 137 K CB 0.764 33.162 32.500 -0.169 0.000 0.871 137 K HN 0.182 nan 8.250 nan 0.000 0.535 138 R N 1.020 121.325 120.500 -0.326 0.000 2.189 138 R HA -0.018 4.322 4.340 0.000 0.000 0.218 138 R C 0.861 176.672 176.300 -0.815 0.000 1.074 138 R CA 0.766 56.463 56.100 -0.671 0.000 0.991 138 R CB 0.167 29.974 30.300 -0.822 0.000 0.883 138 R HN 0.064 nan 8.270 nan 0.000 0.457 139 S N -0.661 114.810 115.700 -0.382 0.000 2.570 139 S HA 0.622 5.092 4.470 0.000 0.000 0.286 139 S C -0.276 174.273 174.600 -0.086 0.000 1.099 139 S CA -0.933 57.169 58.200 -0.162 0.000 0.913 139 S CB 2.292 65.542 63.200 0.084 0.000 1.085 139 S HN -0.009 nan 8.310 nan 0.000 0.480 140 V N 0.000 119.890 119.914 -0.041 0.000 2.409 140 V HA 0.000 4.120 4.120 0.000 0.000 0.244 140 V CA 0.000 62.280 62.300 -0.033 0.000 1.235 140 V CB 0.000 31.792 31.823 -0.051 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556