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 2v1m_1_A DATA FIRST_RESID 7 DATA SEQUENCE SWNSIYEFTV KDINGVDVSL EKYRGHVCLI VNVACKXGAT DKNYRQLQEM DATA SEQUENCE HTRLVGKGLR ILAFPCNQFG GQEPWAEAEI KKFVTEKYGV QFDMFSKIKV DATA SEQUENCE NGSDADDLYK FLKSRQHGTL TNNIKWNFSK FLVDRQGQPV KRYSPTTAPY DATA SEQUENCE DIEGDIMELL EKK 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.601 174.600 0.002 0.000 1.055 7 S CA 0.000 58.115 58.200 -0.142 0.000 1.107 7 S CB 0.000 63.128 63.200 -0.121 0.000 0.593 8 W N 2.977 124.300 121.300 0.038 0.000 2.295 8 W HA 0.387 5.047 4.660 0.000 0.000 0.335 8 W C 0.739 177.270 176.519 0.020 0.000 1.351 8 W CA -0.137 57.162 57.345 -0.076 0.000 1.273 8 W CB -0.196 29.231 29.460 -0.056 0.000 1.214 8 W HN 0.358 nan 8.180 nan 0.000 0.563 9 N N 0.686 119.455 118.700 0.114 0.000 2.210 9 N HA -0.028 4.724 4.740 0.020 0.000 0.203 9 N C -0.024 175.550 175.510 0.106 0.000 1.175 9 N CA 0.359 53.502 53.050 0.155 0.000 0.894 9 N CB 0.670 39.208 38.487 0.084 0.000 1.041 9 N HN 0.358 nan 8.380 nan 0.000 0.506 10 S N -0.986 114.581 115.700 -0.222 0.000 2.636 10 S HA 0.299 4.781 4.470 0.020 0.000 0.268 10 S C 0.706 174.927 174.600 -0.632 0.000 1.159 10 S CA -0.822 57.217 58.200 -0.269 0.000 0.815 10 S CB 0.213 63.191 63.200 -0.370 0.000 1.130 10 S HN 0.040 nan 8.310 nan 0.000 0.471 11 I N -1.340 118.984 120.570 -0.410 0.000 2.756 11 I HA 0.059 4.241 4.170 0.020 0.000 0.262 11 I C 1.373 177.402 176.117 -0.147 0.000 1.225 11 I CA 0.849 62.037 61.300 -0.187 0.000 1.472 11 I CB -0.602 37.366 38.000 -0.053 0.000 1.094 11 I HN 0.624 nan 8.210 nan 0.000 0.454 12 Y N 2.033 122.258 120.300 -0.125 0.000 2.497 12 Y HA -0.023 4.543 4.550 0.026 0.000 0.292 12 Y C 2.280 178.021 175.900 -0.266 0.000 1.137 12 Y CA 0.448 58.483 58.100 -0.108 0.000 1.285 12 Y CB -1.023 37.396 38.460 -0.067 0.000 0.991 12 Y HN 0.381 nan 8.280 nan 0.000 0.556 13 E N -0.634 119.285 120.200 -0.467 0.000 2.347 13 E HA -0.051 4.311 4.350 0.020 0.000 0.196 13 E C -0.405 175.688 176.600 -0.845 0.000 1.008 13 E CA 0.269 56.248 56.400 -0.702 0.000 0.852 13 E CB -0.082 29.039 29.700 -0.965 0.000 0.783 13 E HN 0.219 nan 8.360 nan 0.000 0.505 14 F N 0.326 120.126 119.950 -0.250 0.000 2.399 14 F HA 0.302 4.844 4.527 0.026 0.000 0.328 14 F C 0.552 176.299 175.800 -0.090 0.000 1.084 14 F CA -0.621 57.227 58.000 -0.254 0.000 1.053 14 F CB 1.529 40.304 39.000 -0.376 0.000 1.209 14 F HN -0.393 nan 8.300 nan 0.000 0.502 15 T N 2.452 117.081 114.554 0.124 0.000 2.841 15 T HA 0.677 5.039 4.350 0.020 0.000 0.283 15 T C -0.845 173.944 174.700 0.148 0.000 1.000 15 T CA -0.676 61.500 62.100 0.127 0.000 0.977 15 T CB 1.532 70.453 68.868 0.087 0.000 0.979 15 T HN 0.544 nan 8.240 nan 0.000 0.446 16 V N 0.293 120.330 119.914 0.205 0.000 3.007 16 V HA 0.703 4.835 4.120 0.020 0.000 0.311 16 V C -0.681 175.607 176.094 0.323 0.000 1.120 16 V CA -1.354 61.101 62.300 0.258 0.000 0.980 16 V CB 2.072 34.079 31.823 0.308 0.000 1.033 16 V HN 0.789 nan 8.190 nan 0.000 0.429 17 K N 2.267 122.853 120.400 0.310 0.000 2.258 17 K HA 0.348 4.680 4.320 0.020 0.000 0.284 17 K C -0.189 176.618 176.600 0.344 0.000 1.051 17 K CA -0.401 56.042 56.287 0.261 0.000 0.923 17 K CB 0.805 33.411 32.500 0.176 0.000 1.046 17 K HN 1.058 nan 8.250 nan 0.000 0.474 18 D N 3.152 123.678 120.400 0.209 0.000 2.414 18 D HA -0.083 4.569 4.640 0.020 0.000 0.251 18 D C 1.030 177.298 176.300 -0.054 0.000 1.252 18 D CA -0.193 53.777 54.000 -0.050 0.000 0.999 18 D CB 0.551 41.202 40.800 -0.248 0.000 1.093 18 D HN 0.581 nan 8.370 nan 0.000 0.515 19 I N -0.374 120.096 120.570 -0.167 0.000 2.756 19 I HA -0.164 4.018 4.170 0.020 0.000 0.262 19 I C 0.848 176.942 176.117 -0.037 0.000 1.225 19 I CA 0.532 61.791 61.300 -0.069 0.000 1.472 19 I CB -0.158 37.792 38.000 -0.084 0.000 1.094 19 I HN 0.237 nan 8.210 nan 0.000 0.454 20 N N 1.031 119.699 118.700 -0.053 0.000 2.398 20 N HA 0.091 4.843 4.740 0.020 0.000 0.188 20 N C 1.266 176.774 175.510 -0.003 0.000 1.122 20 N CA 0.962 53.995 53.050 -0.028 0.000 0.866 20 N CB 0.637 39.101 38.487 -0.039 0.000 0.970 20 N HN 0.472 nan 8.380 nan 0.000 0.462 21 G N -0.114 108.694 108.800 0.013 0.000 2.157 21 G HA2 -0.256 3.716 3.960 0.020 0.000 0.248 21 G HA3 -0.256 3.716 3.960 0.020 0.000 0.248 21 G C -0.141 174.783 174.900 0.040 0.000 0.979 21 G CA 0.015 45.136 45.100 0.034 0.000 0.650 21 G HN 0.189 nan 8.290 nan 0.000 0.529 22 V N 1.690 121.625 119.914 0.034 0.000 2.406 22 V HA 0.396 4.528 4.120 0.020 0.000 0.272 22 V C 0.105 176.248 176.094 0.081 0.000 1.043 22 V CA -0.785 61.541 62.300 0.043 0.000 0.915 22 V CB 1.416 33.251 31.823 0.021 0.000 0.988 22 V HN 0.254 nan 8.190 nan 0.000 0.466 23 D N 3.250 123.703 120.400 0.089 0.000 2.345 23 D HA 0.423 5.075 4.640 0.020 0.000 0.247 23 D C -0.345 176.030 176.300 0.126 0.000 1.108 23 D CA 0.312 54.386 54.000 0.122 0.000 0.894 23 D CB 1.863 42.722 40.800 0.098 0.000 1.203 23 D HN 0.332 nan 8.370 nan 0.000 0.430 24 V N 1.414 121.437 119.914 0.181 0.000 2.733 24 V HA 0.346 4.478 4.120 0.020 0.000 0.306 24 V C -0.517 175.692 176.094 0.192 0.000 1.084 24 V CA -0.642 61.765 62.300 0.178 0.000 0.905 24 V CB 2.127 34.084 31.823 0.223 0.000 1.010 24 V HN 0.550 nan 8.190 nan 0.000 0.424 25 S N 5.481 121.257 115.700 0.127 0.000 2.548 25 S HA 0.358 4.840 4.470 0.020 0.000 0.277 25 S C 0.952 175.655 174.600 0.171 0.000 1.315 25 S CA -0.451 57.820 58.200 0.117 0.000 1.050 25 S CB 0.789 64.021 63.200 0.053 0.000 0.918 25 S HN 0.720 nan 8.310 nan 0.000 0.497 26 L N 3.865 125.231 121.223 0.237 0.000 2.622 26 L HA 0.028 4.380 4.340 0.020 0.000 0.233 26 L C 2.212 179.295 176.870 0.356 0.000 1.156 26 L CA 0.308 55.394 54.840 0.409 0.000 0.866 26 L CB -0.444 41.852 42.059 0.395 0.000 0.980 26 L HN 0.691 nan 8.230 nan 0.000 0.448 27 E N 0.969 121.253 120.200 0.140 0.000 2.233 27 E HA -0.293 4.069 4.350 0.020 0.000 0.199 27 E C 1.998 178.506 176.600 -0.154 0.000 1.004 27 E CA 1.112 57.468 56.400 -0.073 0.000 0.819 27 E CB -0.079 29.571 29.700 -0.084 0.000 0.738 27 E HN 0.484 nan 8.360 nan 0.000 0.478 28 K N 0.168 120.490 120.400 -0.129 0.000 2.173 28 K HA -0.201 4.131 4.320 0.020 0.000 0.207 28 K C 1.175 177.546 176.600 -0.382 0.000 1.046 28 K CA 1.405 57.502 56.287 -0.316 0.000 0.929 28 K CB -0.132 32.067 32.500 -0.501 0.000 0.720 28 K HN 0.147 nan 8.250 nan 0.000 0.453 29 Y N 0.442 120.808 120.300 0.110 0.000 2.468 29 Y HA 0.198 4.761 4.550 0.022 0.000 0.268 29 Y C 0.399 176.354 175.900 0.091 0.000 1.177 29 Y CA -0.389 57.834 58.100 0.204 0.000 1.265 29 Y CB 0.089 38.735 38.460 0.310 0.000 1.103 29 Y HN -0.068 nan 8.280 nan 0.000 0.522 30 R N 0.581 120.953 120.500 -0.213 0.000 2.538 30 R HA 0.196 4.548 4.340 0.020 0.000 0.282 30 R C 1.280 177.431 176.300 -0.249 0.000 1.009 30 R CA 1.401 57.209 56.100 -0.487 0.000 1.063 30 R CB -0.185 29.695 30.300 -0.700 0.000 0.945 30 R HN 0.611 nan 8.270 nan 0.000 0.414 31 G N 2.442 111.208 108.800 -0.056 0.000 2.176 31 G HA2 -0.291 3.681 3.960 0.020 0.000 0.253 31 G HA3 -0.291 3.681 3.960 0.020 0.000 0.253 31 G C -0.247 174.624 174.900 -0.048 0.000 0.979 31 G CA 0.324 45.366 45.100 -0.096 0.000 0.641 31 G HN 0.777 nan 8.290 nan 0.000 0.530 32 H N -0.933 118.247 119.070 0.182 0.000 2.529 32 H HA 0.562 5.129 4.556 0.019 0.000 0.348 32 H C 0.015 175.455 175.328 0.186 0.000 1.152 32 H CA -1.131 55.025 56.048 0.181 0.000 1.202 32 H CB 2.199 32.096 29.762 0.225 0.000 1.562 32 H HN 0.112 nan 8.280 nan 0.000 0.515 33 V N 2.564 122.644 119.914 0.277 0.000 2.555 33 V HA 0.026 4.158 4.120 0.020 0.000 0.286 33 V C -0.027 176.167 176.094 0.167 0.000 1.044 33 V CA -0.091 62.319 62.300 0.184 0.000 1.026 33 V CB 0.388 32.288 31.823 0.127 0.000 0.981 33 V HN 0.801 nan 8.190 nan 0.000 0.480 34 C N 5.877 125.254 119.300 0.127 0.000 2.456 34 C HA 0.660 5.132 4.460 0.020 0.000 0.325 34 C C -0.181 174.840 174.990 0.052 0.000 1.217 34 C CA -0.774 58.286 59.018 0.069 0.000 1.687 34 C CB 1.107 28.852 27.740 0.008 0.000 2.270 34 C HN 0.750 nan 8.230 nan 0.000 0.499 35 L N 4.302 125.541 121.223 0.026 0.000 2.316 35 L HA 0.649 5.001 4.340 0.020 0.000 0.280 35 L C -0.709 176.177 176.870 0.026 0.000 1.006 35 L CA -0.010 54.846 54.840 0.025 0.000 0.836 35 L CB 0.370 42.414 42.059 -0.026 0.000 1.221 35 L HN 0.600 nan 8.230 nan 0.000 0.418 36 I N 5.895 126.513 120.570 0.080 0.000 2.339 36 I HA 0.469 4.651 4.170 0.020 0.000 0.290 36 I C -0.807 175.427 176.117 0.197 0.000 0.994 36 I CA -0.776 60.594 61.300 0.117 0.000 1.191 36 I CB 1.605 39.606 38.000 0.002 0.000 1.343 36 I HN 0.234 nan 8.210 nan 0.000 0.458 37 V N 5.994 126.045 119.914 0.228 0.000 2.531 37 V HA 0.308 4.440 4.120 0.020 0.000 0.301 37 V C -0.275 175.974 176.094 0.258 0.000 1.034 37 V CA -0.934 61.483 62.300 0.195 0.000 0.865 37 V CB 1.945 33.805 31.823 0.062 0.000 0.995 37 V HN 0.791 nan 8.190 nan 0.000 0.424 38 N N 4.446 123.271 118.700 0.208 0.000 2.472 38 N HA 0.501 5.253 4.740 0.020 0.000 0.277 38 N C -0.492 174.833 175.510 -0.309 0.000 1.081 38 N CA -0.288 52.797 53.050 0.058 0.000 0.973 38 N CB 2.312 40.800 38.487 0.001 0.000 1.105 38 N HN 0.586 nan 8.380 nan 0.000 0.470 39 V N -1.932 117.778 119.914 -0.340 0.000 3.113 39 V HA 1.031 5.162 4.120 0.020 0.000 0.316 39 V C -0.408 175.388 176.094 -0.496 0.000 1.125 39 V CA -1.140 60.733 62.300 -0.712 0.000 1.026 39 V CB 1.143 32.856 31.823 -0.183 0.000 1.080 39 V HN 1.074 nan 8.190 nan 0.000 0.444 40 A N 0.124 122.663 122.820 -0.469 0.000 2.566 40 A HA 0.618 4.950 4.320 0.020 0.000 0.297 40 A C 0.032 177.624 177.584 0.014 0.000 1.059 40 A CA 0.092 52.008 52.037 -0.202 0.000 0.691 40 A CB 1.251 20.105 19.000 -0.244 0.000 1.282 40 A HN 1.132 nan 8.150 nan 0.000 0.401 41 C N 0.673 119.829 119.300 -0.240 0.000 2.563 41 C HA 0.204 4.676 4.460 0.020 0.000 0.268 41 C C 1.231 176.019 174.990 -0.337 0.000 1.365 41 C CA 0.526 59.284 59.018 -0.432 0.000 1.754 41 C CB -1.186 25.943 27.740 -1.018 0.000 1.932 41 C HN 0.700 nan 8.230 nan 0.000 0.536 45 A N 0.591 123.439 122.820 0.047 0.000 2.430 45 A HA 0.506 4.838 4.320 0.020 0.000 0.243 45 A C 1.944 179.361 177.584 -0.280 0.000 1.254 45 A CA 1.627 53.604 52.037 -0.101 0.000 0.914 45 A CB -0.320 18.607 19.000 -0.123 0.000 0.998 45 A HN 0.138 nan 8.150 nan 0.000 0.515 46 T N 0.810 115.333 114.554 -0.051 0.000 2.652 46 T HA -0.160 4.202 4.350 0.020 0.000 0.267 46 T C 1.460 176.173 174.700 0.022 0.000 1.039 46 T CA 1.951 64.082 62.100 0.052 0.000 1.153 46 T CB -0.291 68.788 68.868 0.352 0.000 0.863 46 T HN 0.473 nan 8.240 nan 0.000 0.428 47 D N 1.297 121.765 120.400 0.114 0.000 2.092 47 D HA -0.108 4.544 4.640 0.020 0.000 0.193 47 D C 2.262 178.516 176.300 -0.078 0.000 0.994 47 D CA 1.249 55.328 54.000 0.133 0.000 0.828 47 D CB -0.326 40.605 40.800 0.217 0.000 0.963 47 D HN 0.602 nan 8.370 nan 0.000 0.450 48 K N 0.673 120.993 120.400 -0.134 0.000 2.057 48 K HA -0.088 4.244 4.320 0.020 0.000 0.207 48 K C 1.751 178.154 176.600 -0.328 0.000 1.049 48 K CA 1.045 57.211 56.287 -0.201 0.000 0.931 48 K CB -0.180 32.211 32.500 -0.182 0.000 0.714 48 K HN 0.026 nan 8.250 nan 0.000 0.440 49 N N 0.316 118.731 118.700 -0.474 0.000 2.058 49 N HA -0.138 4.614 4.740 0.020 0.000 0.191 49 N C 1.907 177.144 175.510 -0.454 0.000 1.037 49 N CA 1.477 54.173 53.050 -0.591 0.000 0.848 49 N CB -0.337 37.473 38.487 -1.129 0.000 1.021 49 N HN 0.227 nan 8.380 nan 0.000 0.422 50 Y N 1.824 121.862 120.300 -0.436 0.000 2.181 50 Y HA -0.053 4.510 4.550 0.022 0.000 0.288 50 Y C 2.576 178.304 175.900 -0.287 0.000 1.146 50 Y CA 1.144 59.015 58.100 -0.382 0.000 1.164 50 Y CB -0.008 37.855 38.460 -0.995 0.000 0.982 50 Y HN -0.015 nan 8.280 nan 0.000 0.515 51 R N 0.212 120.611 120.500 -0.168 0.000 2.073 51 R HA -0.180 4.172 4.340 0.020 0.000 0.234 51 R C 2.062 178.336 176.300 -0.044 0.000 1.134 51 R CA 1.634 57.725 56.100 -0.015 0.000 0.952 51 R CB -0.811 29.493 30.300 0.006 0.000 0.850 51 R HN 0.519 nan 8.270 nan 0.000 0.433 52 Q N 0.383 120.042 119.800 -0.236 0.000 2.079 52 Q HA -0.046 4.306 4.340 0.020 0.000 0.200 52 Q C 2.384 178.309 176.000 -0.125 0.000 0.974 52 Q CA 1.005 56.570 55.803 -0.397 0.000 0.840 52 Q CB -0.118 28.098 28.738 -0.871 0.000 0.898 52 Q HN 0.291 nan 8.270 nan 0.000 0.430 53 L N 0.498 121.622 121.223 -0.166 0.000 2.042 53 L HA -0.253 4.099 4.340 0.020 0.000 0.210 53 L C 2.619 179.508 176.870 0.031 0.000 1.076 53 L CA 1.193 55.913 54.840 -0.199 0.000 0.749 53 L CB -0.381 41.373 42.059 -0.508 0.000 0.893 53 L HN 0.240 nan 8.230 nan 0.000 0.432 54 Q N 0.556 120.520 119.800 0.272 0.000 2.119 54 Q HA -0.251 4.101 4.340 0.020 0.000 0.201 54 Q C 1.993 178.180 176.000 0.312 0.000 0.972 54 Q CA 1.857 57.914 55.803 0.423 0.000 0.847 54 Q CB -0.141 28.826 28.738 0.382 0.000 0.903 54 Q HN 0.474 nan 8.270 nan 0.000 0.433 55 E N -0.564 119.781 120.200 0.242 0.000 2.077 55 E HA -0.223 4.139 4.350 0.020 0.000 0.193 55 E C 1.964 178.688 176.600 0.207 0.000 0.989 55 E CA 1.337 57.879 56.400 0.237 0.000 0.800 55 E CB -0.229 29.655 29.700 0.308 0.000 0.746 55 E HN 0.542 nan 8.360 nan 0.000 0.452 56 M N -0.056 119.670 119.600 0.210 0.000 2.086 56 M HA -0.240 4.252 4.480 0.020 0.000 0.261 56 M C 2.290 178.656 176.300 0.110 0.000 1.067 56 M CA 2.275 57.654 55.300 0.131 0.000 1.116 56 M CB -0.353 32.297 32.600 0.083 0.000 1.348 56 M HN 0.258 nan 8.290 nan 0.000 0.407 57 H N -0.223 118.894 119.070 0.078 0.000 2.289 57 H HA -0.154 4.414 4.556 0.019 0.000 0.296 57 H C 1.650 177.041 175.328 0.106 0.000 1.091 57 H CA 2.962 59.080 56.048 0.117 0.000 1.274 57 H CB -0.487 29.432 29.762 0.263 0.000 1.364 57 H HN 0.379 nan 8.280 nan 0.000 0.490 58 T N 0.318 114.972 114.554 0.166 0.000 2.788 58 T HA -0.136 4.226 4.350 0.020 0.000 0.268 58 T C 2.038 176.732 174.700 -0.010 0.000 1.044 58 T CA 1.415 63.562 62.100 0.077 0.000 1.139 58 T CB -0.211 68.756 68.868 0.166 0.000 0.867 58 T HN 0.352 nan 8.240 nan 0.000 0.454 59 R N 0.310 120.815 120.500 0.008 0.000 2.090 59 R HA 0.107 4.459 4.340 0.020 0.000 0.228 59 R C 1.641 177.914 176.300 -0.044 0.000 1.110 59 R CA 1.080 57.170 56.100 -0.016 0.000 0.973 59 R CB -0.032 30.260 30.300 -0.014 0.000 0.869 59 R HN 0.358 nan 8.270 nan 0.000 0.440 60 L N -0.599 120.584 121.223 -0.066 0.000 2.920 60 L HA 0.125 4.477 4.340 0.020 0.000 0.257 60 L C 1.810 178.617 176.870 -0.106 0.000 1.150 60 L CA -0.221 54.580 54.840 -0.064 0.000 0.959 60 L CB 0.781 42.821 42.059 -0.033 0.000 1.321 60 L HN -0.004 nan 8.230 nan 0.000 0.555 61 V N 0.930 120.716 119.914 -0.213 0.000 2.392 61 V HA -0.206 3.926 4.120 0.020 0.000 0.249 61 V C 2.230 178.232 176.094 -0.153 0.000 1.059 61 V CA 2.481 64.633 62.300 -0.245 0.000 1.051 61 V CB -0.325 31.184 31.823 -0.524 0.000 0.658 61 V HN 0.511 nan 8.190 nan 0.000 0.455 62 G N -1.040 107.691 108.800 -0.116 0.000 2.509 62 G HA2 -0.187 3.785 3.960 0.020 0.000 0.218 62 G HA3 -0.187 3.785 3.960 0.020 0.000 0.218 62 G C 1.520 176.396 174.900 -0.040 0.000 1.124 62 G CA 0.598 45.660 45.100 -0.064 0.000 0.776 62 G HN 0.566 nan 8.290 nan 0.000 0.547 63 K N -0.529 119.848 120.400 -0.040 0.000 2.393 63 K HA 0.289 4.621 4.320 0.020 0.000 0.193 63 K C 1.424 178.030 176.600 0.009 0.000 1.026 63 K CA 0.431 56.714 56.287 -0.008 0.000 1.064 63 K CB 0.588 33.085 32.500 -0.006 0.000 0.833 63 K HN 0.287 nan 8.250 nan 0.000 0.521 64 G N 1.488 110.264 108.800 -0.039 0.000 2.183 64 G HA2 -0.177 3.795 3.960 0.020 0.000 0.168 64 G HA3 -0.177 3.795 3.960 0.020 0.000 0.168 64 G C -0.455 174.426 174.900 -0.031 0.000 1.008 64 G CA -0.591 44.485 45.100 -0.040 0.000 0.677 64 G HN 0.131 nan 8.290 nan 0.000 0.498 65 L N 1.889 123.094 121.223 -0.030 0.000 2.331 65 L HA 0.810 5.162 4.340 0.020 0.000 0.278 65 L C 0.063 176.955 176.870 0.037 0.000 1.106 65 L CA -0.640 54.212 54.840 0.019 0.000 0.824 65 L CB 0.509 42.574 42.059 0.009 0.000 1.142 65 L HN 0.119 nan 8.230 nan 0.000 0.443 66 R N 6.401 126.968 120.500 0.112 0.000 2.439 66 R HA 0.507 4.859 4.340 0.020 0.000 0.310 66 R C -1.082 175.288 176.300 0.117 0.000 0.955 66 R CA -0.539 55.673 56.100 0.186 0.000 0.853 66 R CB 1.323 31.821 30.300 0.330 0.000 1.171 66 R HN 0.669 nan 8.270 nan 0.000 0.449 67 I N 4.215 124.876 120.570 0.152 0.000 2.336 67 I HA 0.302 4.484 4.170 0.020 0.000 0.292 67 I C -0.472 175.730 176.117 0.141 0.000 0.991 67 I CA -0.908 60.404 61.300 0.020 0.000 1.227 67 I CB 1.116 38.958 38.000 -0.264 0.000 1.366 67 I HN 0.170 nan 8.210 nan 0.000 0.466 68 L N 6.621 127.902 121.223 0.096 0.000 2.349 68 L HA 0.657 5.009 4.340 0.020 0.000 0.278 68 L C -0.058 176.916 176.870 0.173 0.000 0.996 68 L CA -0.265 54.696 54.840 0.202 0.000 0.825 68 L CB 1.724 43.792 42.059 0.015 0.000 1.243 68 L HN 0.636 nan 8.230 nan 0.000 0.412 69 A N 3.527 126.491 122.820 0.241 0.000 2.304 69 A HA 0.797 5.129 4.320 0.020 0.000 0.314 69 A C -1.168 176.441 177.584 0.042 0.000 1.187 69 A CA -0.273 51.889 52.037 0.209 0.000 0.810 69 A CB 0.197 19.432 19.000 0.392 0.000 1.183 69 A HN 0.450 nan 8.150 nan 0.000 0.487 70 F N 3.792 123.885 119.950 0.239 0.000 2.332 70 F HA 0.399 4.943 4.527 0.029 0.000 0.368 70 F C -2.228 173.608 175.800 0.059 0.000 1.110 70 F CA -2.145 55.963 58.000 0.181 0.000 1.087 70 F CB 1.792 40.879 39.000 0.146 0.000 1.235 70 F HN 0.346 nan 8.300 nan 0.000 0.470 71 P HA 0.080 nan 4.420 nan 0.000 0.269 71 P C -0.836 176.467 177.300 0.004 0.000 1.209 71 P CA -0.169 62.966 63.100 0.058 0.000 0.776 71 P CB 0.793 32.532 31.700 0.065 0.000 0.876 72 C N 3.410 122.657 119.300 -0.088 0.000 2.811 72 C HA 0.401 4.873 4.460 0.020 0.000 0.352 72 C C 0.415 175.289 174.990 -0.194 0.000 1.098 72 C CA -0.385 58.547 59.018 -0.143 0.000 1.295 72 C CB 0.435 28.082 27.740 -0.155 0.000 1.758 72 C HN 0.563 nan 8.230 nan 0.000 0.488 73 N N 2.094 120.657 118.700 -0.228 0.000 2.279 73 N HA 0.185 4.937 4.740 0.020 0.000 0.226 73 N C 1.130 176.423 175.510 -0.363 0.000 1.126 73 N CA 0.182 53.080 53.050 -0.254 0.000 0.846 73 N CB 0.177 38.553 38.487 -0.186 0.000 1.050 73 N HN 0.835 nan 8.380 nan 0.000 0.502 74 Q N -0.854 118.595 119.800 -0.584 0.000 2.451 74 Q HA 0.111 4.463 4.340 0.020 0.000 0.206 74 Q C -0.658 174.688 176.000 -1.089 0.000 0.947 74 Q CA 0.552 55.839 55.803 -0.860 0.000 0.937 74 Q CB 0.305 28.390 28.738 -1.087 0.000 1.025 74 Q HN 0.294 nan 8.270 nan 0.000 0.511 75 F N -0.023 119.611 119.950 -0.527 0.000 2.434 75 F HA 0.393 4.926 4.527 0.009 0.000 0.367 75 F C 0.879 176.203 175.800 -0.792 0.000 1.093 75 F CA -0.771 56.623 58.000 -1.009 0.000 1.085 75 F CB 1.335 39.308 39.000 -1.711 0.000 1.322 75 F HN 0.019 nan 8.300 nan 0.000 0.452 76 G N 1.152 109.867 108.800 -0.142 0.000 2.168 76 G HA2 -0.064 3.908 3.960 0.020 0.000 0.257 76 G HA3 -0.064 3.908 3.960 0.020 0.000 0.257 76 G C 1.078 175.984 174.900 0.010 0.000 0.997 76 G CA 0.396 45.585 45.100 0.149 0.000 0.708 76 G HN 1.720 nan 8.290 nan 0.000 0.520 77 G N -1.055 107.684 108.800 -0.101 0.000 2.305 77 G HA2 -0.293 3.679 3.960 0.020 0.000 0.287 77 G HA3 -0.293 3.679 3.960 0.020 0.000 0.287 77 G C 0.696 175.511 174.900 -0.141 0.000 1.036 77 G CA 1.191 46.222 45.100 -0.115 0.000 0.887 77 G HN 0.984 nan 8.290 nan 0.000 0.505 78 Q N -1.086 118.609 119.800 -0.174 0.000 2.360 78 Q HA 0.210 4.562 4.340 0.020 0.000 0.202 78 Q C 0.968 176.784 176.000 -0.307 0.000 0.915 78 Q CA 0.633 56.321 55.803 -0.191 0.000 0.943 78 Q CB 0.567 29.245 28.738 -0.101 0.000 1.064 78 Q HN 0.494 nan 8.270 nan 0.000 0.511 79 E N 0.692 120.706 120.200 -0.309 0.000 3.898 79 E HA 0.109 4.471 4.350 0.020 0.000 0.219 79 E C -2.089 174.333 176.600 -0.297 0.000 1.207 79 E CA -1.754 54.437 56.400 -0.348 0.000 1.240 79 E CB 0.678 30.236 29.700 -0.236 0.000 1.239 79 E HN -0.037 nan 8.360 nan 0.000 0.422 80 P HA -0.024 nan 4.420 nan 0.000 0.227 80 P C -0.069 177.229 177.300 -0.003 0.000 1.161 80 P CA 0.285 63.279 63.100 -0.176 0.000 0.788 80 P CB 0.135 31.747 31.700 -0.147 0.000 0.822 81 W N 1.331 122.608 121.300 -0.038 0.000 2.129 81 W HA 0.466 5.139 4.660 0.023 0.000 0.349 81 W C 0.890 177.397 176.519 -0.020 0.000 1.279 81 W CA -1.250 56.080 57.345 -0.026 0.000 1.306 81 W CB -0.603 28.839 29.460 -0.029 0.000 1.140 81 W HN -0.075 nan 8.180 nan 0.000 0.613 82 A N 0.847 123.809 122.820 0.237 0.000 2.259 82 A HA 0.267 4.599 4.320 0.020 0.000 0.278 82 A C 1.206 178.868 177.584 0.130 0.000 1.107 82 A CA -0.174 51.942 52.037 0.131 0.000 0.828 82 A CB 0.363 19.412 19.000 0.081 0.000 1.111 82 A HN 0.626 nan 8.150 nan 0.000 0.498 83 E N 0.189 120.441 120.200 0.086 0.000 2.085 83 E HA -0.132 4.230 4.350 0.020 0.000 0.194 83 E C 2.174 178.813 176.600 0.064 0.000 0.994 83 E CA 2.122 58.568 56.400 0.075 0.000 0.801 83 E CB -0.428 29.304 29.700 0.053 0.000 0.743 83 E HN 0.716 nan 8.360 nan 0.000 0.453 84 A N 0.704 123.548 122.820 0.041 0.000 1.902 84 A HA -0.273 4.059 4.320 0.020 0.000 0.217 84 A C 2.172 179.766 177.584 0.017 0.000 1.181 84 A CA 1.860 53.907 52.037 0.016 0.000 0.623 84 A CB -0.518 18.480 19.000 -0.003 0.000 0.818 84 A HN 0.319 nan 8.150 nan 0.000 0.443 85 E N -0.249 119.965 120.200 0.023 0.000 2.072 85 E HA -0.126 4.236 4.350 0.020 0.000 0.190 85 E C 1.863 178.537 176.600 0.124 0.000 0.982 85 E CA 0.987 57.374 56.400 -0.022 0.000 0.803 85 E CB -0.219 29.394 29.700 -0.144 0.000 0.755 85 E HN 0.656 nan 8.360 nan 0.000 0.453 86 I N 1.288 122.005 120.570 0.244 0.000 2.163 86 I HA -0.313 3.868 4.170 0.020 0.000 0.243 86 I C 2.747 178.983 176.117 0.198 0.000 1.085 86 I CA 1.407 62.878 61.300 0.286 0.000 1.347 86 I CB -0.341 37.779 38.000 0.199 0.000 1.044 86 I HN 0.119 nan 8.210 nan 0.000 0.408 87 K N 1.475 121.940 120.400 0.110 0.000 2.032 87 K HA -0.276 4.056 4.320 0.020 0.000 0.209 87 K C 2.265 178.892 176.600 0.045 0.000 1.048 87 K CA 1.838 58.157 56.287 0.053 0.000 0.927 87 K CB -0.106 32.398 32.500 0.008 0.000 0.712 87 K HN 0.132 nan 8.250 nan 0.000 0.441 88 K N -0.082 120.339 120.400 0.034 0.000 2.057 88 K HA -0.188 4.144 4.320 0.020 0.000 0.207 88 K C 2.073 178.675 176.600 0.004 0.000 1.049 88 K CA 1.577 57.858 56.287 -0.011 0.000 0.931 88 K CB -0.299 32.173 32.500 -0.046 0.000 0.714 88 K HN 0.211 nan 8.250 nan 0.000 0.440 89 F N 1.205 121.110 119.950 -0.074 0.000 2.069 89 F HA -0.247 4.293 4.527 0.022 0.000 0.298 89 F C 1.931 177.653 175.800 -0.129 0.000 1.113 89 F CA 1.851 59.809 58.000 -0.071 0.000 1.214 89 F CB -0.229 38.841 39.000 0.116 0.000 0.978 89 F HN -0.046 nan 8.300 nan 0.000 0.474 90 V N -2.423 117.710 119.914 0.365 0.000 2.548 90 V HA -0.146 3.986 4.120 0.020 0.000 0.249 90 V C 1.968 178.073 176.094 0.019 0.000 1.055 90 V CA 2.131 64.561 62.300 0.216 0.000 1.065 90 V CB -1.360 30.505 31.823 0.070 0.000 0.681 90 V HN 0.435 nan 8.190 nan 0.000 0.462 91 T N 0.748 115.283 114.554 -0.032 0.000 2.737 91 T HA -0.134 4.228 4.350 0.020 0.000 0.265 91 T C 1.849 176.477 174.700 -0.120 0.000 1.038 91 T CA 2.181 64.237 62.100 -0.073 0.000 1.144 91 T CB -0.309 68.515 68.868 -0.072 0.000 0.866 91 T HN 0.680 nan 8.240 nan 0.000 0.434 92 E N 0.531 120.626 120.200 -0.176 0.000 2.107 92 E HA -0.056 4.306 4.350 0.020 0.000 0.191 92 E C 2.241 178.652 176.600 -0.316 0.000 0.982 92 E CA 0.736 57.006 56.400 -0.217 0.000 0.809 92 E CB -0.003 29.566 29.700 -0.218 0.000 0.756 92 E HN 0.368 nan 8.360 nan 0.000 0.459 93 K N -0.145 119.935 120.400 -0.533 0.000 2.137 93 K HA -0.065 4.267 4.320 0.020 0.000 0.202 93 K C 1.000 177.237 176.600 -0.605 0.000 1.052 93 K CA 0.925 56.752 56.287 -0.766 0.000 0.961 93 K CB 0.260 31.918 32.500 -1.403 0.000 0.741 93 K HN 0.081 nan 8.250 nan 0.000 0.452 94 Y N -1.067 119.176 120.300 -0.094 0.000 2.426 94 Y HA 0.320 4.882 4.550 0.021 0.000 0.249 94 Y C 0.925 176.830 175.900 0.007 0.000 1.103 94 Y CA -0.090 58.011 58.100 0.002 0.000 1.256 94 Y CB 0.986 39.501 38.460 0.091 0.000 1.208 94 Y HN 0.189 nan 8.280 nan 0.000 0.519 95 G N 1.275 110.112 108.800 0.060 0.000 2.273 95 G HA2 -0.275 3.697 3.960 0.020 0.000 0.280 95 G HA3 -0.275 3.697 3.960 0.020 0.000 0.280 95 G C -0.062 174.841 174.900 0.004 0.000 1.047 95 G CA 0.190 45.303 45.100 0.023 0.000 0.869 95 G HN 0.133 nan 8.290 nan 0.000 0.502 96 V N -0.044 119.847 119.914 -0.038 0.000 2.557 96 V HA 0.033 4.165 4.120 0.020 0.000 0.301 96 V C 1.412 177.279 176.094 -0.377 0.000 1.026 96 V CA 1.590 63.715 62.300 -0.292 0.000 1.137 96 V CB 1.231 32.778 31.823 -0.460 0.000 0.917 96 V HN 0.674 nan 8.190 nan 0.000 0.484 97 Q N 3.232 122.760 119.800 -0.454 0.000 2.246 97 Q HA 0.219 4.571 4.340 0.020 0.000 0.222 97 Q C 0.392 176.042 176.000 -0.583 0.000 0.851 97 Q CA -0.111 55.444 55.803 -0.413 0.000 0.945 97 Q CB 0.647 29.253 28.738 -0.220 0.000 1.122 97 Q HN 0.840 nan 8.270 nan 0.000 0.508 98 F N -0.081 119.550 119.950 -0.532 0.000 2.299 98 F HA 0.359 4.898 4.527 0.021 0.000 0.293 98 F C 0.199 175.954 175.800 -0.076 0.000 1.252 98 F CA -1.188 56.644 58.000 -0.280 0.000 1.160 98 F CB 0.308 39.245 39.000 -0.106 0.000 1.405 98 F HN -0.259 nan 8.300 nan 0.000 0.517 99 D N 1.680 122.249 120.400 0.281 0.000 2.277 99 D HA 0.249 4.901 4.640 0.020 0.000 0.249 99 D C -0.101 176.183 176.300 -0.026 0.000 1.134 99 D CA 0.109 54.144 54.000 0.059 0.000 0.863 99 D CB 1.206 42.138 40.800 0.220 0.000 1.143 99 D HN 0.290 nan 8.370 nan 0.000 0.458 100 M N 2.183 121.589 119.600 -0.323 0.000 2.404 100 M HA 0.430 4.922 4.480 0.020 0.000 0.338 100 M C -0.453 175.434 176.300 -0.689 0.000 1.150 100 M CA -0.550 54.584 55.300 -0.276 0.000 1.016 100 M CB 0.916 33.426 32.600 -0.149 0.000 1.672 100 M HN 0.204 nan 8.290 nan 0.000 0.448 101 F N -0.552 119.281 119.950 -0.194 0.000 2.594 101 F HA 0.491 5.033 4.527 0.025 0.000 0.335 101 F C 0.969 176.747 175.800 -0.036 0.000 1.058 101 F CA -0.614 57.273 58.000 -0.187 0.000 0.981 101 F CB 1.331 39.994 39.000 -0.562 0.000 1.289 101 F HN 0.424 nan 8.300 nan 0.000 0.490 102 S N 0.242 116.070 115.700 0.214 0.000 2.593 102 S HA 0.175 4.657 4.470 0.020 0.000 0.269 102 S C -0.298 174.425 174.600 0.204 0.000 1.334 102 S CA -0.742 57.559 58.200 0.169 0.000 1.015 102 S CB 0.364 63.652 63.200 0.148 0.000 0.912 102 S HN 0.345 nan 8.310 nan 0.000 0.541 103 K N 1.633 122.109 120.400 0.127 0.000 2.448 103 K HA 0.250 4.582 4.320 0.020 0.000 0.278 103 K C 0.136 176.781 176.600 0.075 0.000 1.009 103 K CA 0.331 56.670 56.287 0.087 0.000 0.995 103 K CB -0.047 32.474 32.500 0.034 0.000 0.917 103 K HN 0.522 nan 8.250 nan 0.000 0.481 104 I N -1.884 118.706 120.570 0.033 0.000 3.264 104 I HA 0.472 4.654 4.170 0.020 0.000 0.315 104 I C -1.058 174.971 176.117 -0.146 0.000 1.154 104 I CA -1.430 59.846 61.300 -0.040 0.000 0.962 104 I CB 1.921 39.896 38.000 -0.043 0.000 1.265 104 I HN 0.261 nan 8.210 nan 0.000 0.463 105 K N 0.964 121.256 120.400 -0.181 0.000 2.110 105 K HA 0.485 4.817 4.320 0.020 0.000 0.263 105 K C 0.421 176.818 176.600 -0.339 0.000 0.975 105 K CA -0.574 55.566 56.287 -0.244 0.000 0.895 105 K CB 2.393 34.781 32.500 -0.186 0.000 1.060 105 K HN 0.620 nan 8.250 nan 0.000 0.448 106 V N -1.860 117.826 119.914 -0.380 0.000 3.635 106 V HA 0.231 4.363 4.120 0.020 0.000 0.266 106 V C 0.022 176.027 176.094 -0.149 0.000 1.316 106 V CA 0.081 62.117 62.300 -0.440 0.000 1.060 106 V CB 0.102 31.546 31.823 -0.632 0.000 0.820 106 V HN 0.517 nan 8.190 nan 0.000 0.447 107 N N 0.779 119.400 118.700 -0.131 0.000 2.328 107 N HA 0.720 5.472 4.740 0.020 0.000 0.299 107 N C 0.210 175.672 175.510 -0.080 0.000 1.179 107 N CA 0.816 53.828 53.050 -0.063 0.000 0.793 107 N CB 1.823 40.290 38.487 -0.032 0.000 1.366 107 N HN 0.709 nan 8.380 nan 0.000 0.493 108 G N -0.082 108.692 108.800 -0.042 0.000 2.796 108 G HA2 -0.250 3.722 3.960 0.020 0.000 0.571 108 G HA3 -0.250 3.722 3.960 0.020 0.000 0.571 108 G C 0.652 175.536 174.900 -0.026 0.000 1.370 108 G CA 0.121 45.199 45.100 -0.037 0.000 0.856 108 G HN 0.720 nan 8.290 nan 0.000 0.538 109 S N -1.220 114.470 115.700 -0.017 0.000 2.515 109 S HA 0.049 4.531 4.470 0.020 0.000 0.231 109 S C 1.100 175.698 174.600 -0.003 0.000 0.987 109 S CA 1.725 59.924 58.200 -0.001 0.000 0.936 109 S CB 0.212 63.415 63.200 0.004 0.000 0.766 109 S HN 0.568 nan 8.310 nan 0.000 0.528 110 D N 1.988 122.373 120.400 -0.025 0.000 2.340 110 D HA 0.406 5.058 4.640 0.020 0.000 0.217 110 D C 0.685 176.953 176.300 -0.053 0.000 1.081 110 D CA 0.173 54.155 54.000 -0.030 0.000 0.842 110 D CB 0.327 41.104 40.800 -0.037 0.000 0.934 110 D HN 0.548 nan 8.370 nan 0.000 0.511 111 A N 0.965 123.747 122.820 -0.063 0.000 2.520 111 A HA -0.051 4.280 4.320 0.020 0.000 0.235 111 A C 0.645 178.176 177.584 -0.088 0.000 1.065 111 A CA -0.010 51.969 52.037 -0.098 0.000 0.764 111 A CB 0.307 19.257 19.000 -0.083 0.000 1.002 111 A HN 0.067 nan 8.150 nan 0.000 0.502 112 D N 0.661 120.982 120.400 -0.132 0.000 2.472 112 D HA -0.058 4.594 4.640 0.020 0.000 0.237 112 D C 0.130 176.302 176.300 -0.213 0.000 1.141 112 D CA 0.020 53.931 54.000 -0.148 0.000 0.875 112 D CB 0.566 41.255 40.800 -0.186 0.000 1.192 112 D HN 0.486 nan 8.370 nan 0.000 0.450 113 D N 2.797 123.040 120.400 -0.262 0.000 2.221 113 D HA -0.174 4.478 4.640 0.020 0.000 0.204 113 D C 1.762 177.395 176.300 -1.112 0.000 0.982 113 D CA 0.478 54.180 54.000 -0.498 0.000 0.857 113 D CB -0.001 40.547 40.800 -0.422 0.000 0.934 113 D HN 0.380 nan 8.370 nan 0.000 0.475 114 L N -0.367 120.177 121.223 -1.131 0.000 2.042 114 L HA -0.202 4.150 4.340 0.020 0.000 0.210 114 L C 1.988 178.346 176.870 -0.853 0.000 1.076 114 L CA 1.676 55.718 54.840 -1.329 0.000 0.749 114 L CB -0.758 40.755 42.059 -0.910 0.000 0.893 114 L HN 0.032 nan 8.230 nan 0.000 0.432 115 Y N -0.138 119.772 120.300 -0.650 0.000 2.314 115 Y HA -0.128 4.426 4.550 0.006 0.000 0.293 115 Y C 2.442 178.124 175.900 -0.364 0.000 1.129 115 Y CA 1.319 59.118 58.100 -0.501 0.000 1.201 115 Y CB -0.148 38.083 38.460 -0.382 0.000 0.999 115 Y HN 0.172 nan 8.280 nan 0.000 0.541 116 K N -0.510 119.806 120.400 -0.140 0.000 2.032 116 K HA -0.243 4.089 4.320 0.020 0.000 0.209 116 K C 1.904 178.495 176.600 -0.016 0.000 1.048 116 K CA 1.973 58.245 56.287 -0.025 0.000 0.927 116 K CB -0.557 32.008 32.500 0.109 0.000 0.712 116 K HN 0.243 nan 8.250 nan 0.000 0.441 117 F N 1.994 121.760 119.950 -0.307 0.000 2.075 117 F HA -0.151 4.400 4.527 0.040 0.000 0.297 117 F C 1.865 177.495 175.800 -0.283 0.000 1.113 117 F CA 1.260 59.137 58.000 -0.204 0.000 1.218 117 F CB -0.345 38.412 39.000 -0.406 0.000 0.984 117 F HN -0.120 nan 8.300 nan 0.000 0.472 118 L N 0.356 121.218 121.223 -0.602 0.000 2.013 118 L HA -0.289 4.063 4.340 0.020 0.000 0.212 118 L C 2.473 178.963 176.870 -0.634 0.000 1.073 118 L CA 1.911 56.198 54.840 -0.921 0.000 0.753 118 L CB -0.794 40.291 42.059 -1.624 0.000 0.890 118 L HN 0.101 nan 8.230 nan 0.000 0.432 119 K N -0.238 119.918 120.400 -0.408 0.000 2.211 119 K HA -0.121 4.211 4.320 0.020 0.000 0.203 119 K C 2.237 178.779 176.600 -0.096 0.000 1.050 119 K CA 1.508 57.733 56.287 -0.103 0.000 0.945 119 K CB -0.155 32.328 32.500 -0.029 0.000 0.732 119 K HN 0.399 nan 8.250 nan 0.000 0.451 120 S N 0.428 116.035 115.700 -0.155 0.000 2.481 120 S HA 0.007 4.489 4.470 0.020 0.000 0.231 120 S C 1.778 176.288 174.600 -0.151 0.000 0.996 120 S CA 0.372 58.511 58.200 -0.102 0.000 0.942 120 S CB 0.102 63.279 63.200 -0.039 0.000 0.768 120 S HN 0.151 nan 8.310 nan 0.000 0.520 121 R N 0.258 120.597 120.500 -0.268 0.000 2.225 121 R HA 0.374 4.726 4.340 0.020 0.000 0.194 121 R C 0.025 176.275 176.300 -0.084 0.000 0.957 121 R CA 0.468 56.427 56.100 -0.236 0.000 1.042 121 R CB -0.047 29.988 30.300 -0.440 0.000 1.004 121 R HN 0.424 nan 8.270 nan 0.000 0.509 122 Q N 0.643 120.442 119.800 -0.003 0.000 2.275 122 Q HA 0.193 4.545 4.340 0.020 0.000 0.266 122 Q C -1.042 175.014 176.000 0.093 0.000 1.002 122 Q CA -0.314 55.527 55.803 0.062 0.000 0.761 122 Q CB 2.238 31.030 28.738 0.091 0.000 1.255 122 Q HN 0.183 nan 8.270 nan 0.000 0.446 123 H N 1.188 120.251 119.070 -0.013 0.000 2.652 123 H HA 0.351 4.919 4.556 0.019 0.000 0.349 123 H C 0.197 175.503 175.328 -0.037 0.000 1.099 123 H CA 0.596 56.638 56.048 -0.010 0.000 1.417 123 H CB 1.139 30.888 29.762 -0.021 0.000 1.457 123 H HN 0.776 nan 8.280 nan 0.000 0.568 124 G N 2.126 110.777 108.800 -0.248 0.000 2.553 124 G HA2 0.065 4.037 3.960 0.020 0.000 0.278 124 G HA3 0.065 4.037 3.960 0.020 0.000 0.278 124 G C -0.535 174.420 174.900 0.091 0.000 1.349 124 G CA -0.507 44.532 45.100 -0.102 0.000 1.037 124 G HN 0.610 nan 8.290 nan 0.000 0.508 125 T N 1.183 115.755 114.554 0.029 0.000 2.761 125 T HA 0.302 4.664 4.350 0.020 0.000 0.296 125 T C 1.059 175.809 174.700 0.085 0.000 0.934 125 T CA 0.503 62.637 62.100 0.056 0.000 1.091 125 T CB 0.923 69.797 68.868 0.009 0.000 0.896 125 T HN 0.949 nan 8.240 nan 0.000 0.515 126 L N 3.244 124.542 121.223 0.125 0.000 3.470 126 L HA -0.256 4.096 4.340 0.020 0.000 0.128 126 L C 0.669 177.672 176.870 0.222 0.000 4.405 126 L CA 2.811 57.723 54.840 0.119 0.000 0.603 126 L CB -1.971 40.123 42.059 0.058 0.000 3.528 126 L HN 0.844 nan 8.230 nan 0.000 0.821 127 T N -3.085 111.556 114.554 0.145 0.000 2.940 127 T HA 0.566 4.928 4.350 0.020 0.000 0.288 127 T C 0.384 175.016 174.700 -0.112 0.000 1.045 127 T CA 0.040 62.193 62.100 0.087 0.000 1.018 127 T CB 1.564 70.462 68.868 0.050 0.000 1.151 127 T HN 0.380 nan 8.240 nan 0.000 0.529 128 N N 0.200 118.775 118.700 -0.208 0.000 2.325 128 N HA 0.078 4.830 4.740 0.020 0.000 0.182 128 N C 0.122 175.560 175.510 -0.119 0.000 1.088 128 N CA -0.334 52.496 53.050 -0.367 0.000 0.879 128 N CB -0.458 37.783 38.487 -0.409 0.000 0.983 128 N HN 0.850 nan 8.380 nan 0.000 0.471 129 N N 0.586 119.267 118.700 -0.030 0.000 2.353 129 N HA -0.063 4.689 4.740 0.020 0.000 0.248 129 N C -0.198 175.357 175.510 0.075 0.000 1.240 129 N CA -0.207 52.871 53.050 0.046 0.000 0.862 129 N CB 0.564 39.099 38.487 0.080 0.000 1.086 129 N HN -0.085 nan 8.380 nan 0.000 0.453 130 I N 1.345 122.001 120.570 0.143 0.000 2.683 130 I HA -0.070 4.112 4.170 0.020 0.000 0.286 130 I C 1.374 177.545 176.117 0.090 0.000 1.175 130 I CA 0.231 61.610 61.300 0.131 0.000 1.429 130 I CB 0.551 38.674 38.000 0.205 0.000 1.371 130 I HN 0.767 nan 8.210 nan 0.000 0.569 131 K N 4.915 125.292 120.400 -0.038 0.000 2.137 131 K HA 0.065 4.397 4.320 0.020 0.000 0.202 131 K C 0.386 176.959 176.600 -0.045 0.000 1.052 131 K CA 1.002 57.298 56.287 0.016 0.000 0.961 131 K CB 0.810 33.320 32.500 0.016 0.000 0.741 131 K HN 0.684 nan 8.250 nan 0.000 0.452 132 W N 0.466 121.288 121.300 -0.797 0.000 2.799 132 W HA 0.164 4.832 4.660 0.013 0.000 0.416 132 W C -1.271 174.591 176.519 -1.096 0.000 1.108 132 W CA -0.731 55.978 57.345 -1.061 0.000 1.169 132 W CB 0.621 29.864 29.460 -0.363 0.000 1.471 132 W HN -0.213 nan 8.180 nan 0.000 0.586 133 N N 1.370 119.451 118.700 -1.030 0.000 2.374 133 N HA 0.074 4.826 4.740 0.020 0.000 0.241 133 N C -0.327 175.091 175.510 -0.153 0.000 1.262 133 N CA 1.134 53.835 53.050 -0.581 0.000 0.880 133 N CB -0.086 38.099 38.487 -0.503 0.000 1.105 133 N HN 0.403 nan 8.380 nan 0.000 0.438 134 F N -1.897 117.986 119.950 -0.111 0.000 2.999 134 F HA -0.243 4.296 4.527 0.020 0.000 0.291 134 F C 1.044 176.807 175.800 -0.061 0.000 0.824 134 F CA 0.168 58.123 58.000 -0.075 0.000 1.255 134 F CB -2.091 36.862 39.000 -0.078 0.000 1.333 134 F HN 0.286 nan 8.300 nan 0.000 0.502 135 S N -0.040 115.683 115.700 0.037 0.000 2.600 135 S HA 0.628 5.110 4.470 0.020 0.000 0.265 135 S C 0.227 174.867 174.600 0.067 0.000 1.325 135 S CA -0.152 58.062 58.200 0.023 0.000 1.002 135 S CB 0.858 64.053 63.200 -0.007 0.000 0.921 135 S HN 0.252 nan 8.310 nan 0.000 0.554 136 K N 1.528 121.925 120.400 -0.005 0.000 2.427 136 K HA 0.534 4.866 4.320 0.020 0.000 0.252 136 K C -1.609 174.957 176.600 -0.056 0.000 0.931 136 K CA -0.124 56.200 56.287 0.062 0.000 0.793 136 K CB 1.402 33.933 32.500 0.053 0.000 1.211 136 K HN 0.414 nan 8.250 nan 0.000 0.426 137 F N 2.092 122.086 119.950 0.072 0.000 2.482 137 F HA 0.476 4.998 4.527 -0.009 0.000 0.331 137 F C -0.616 175.221 175.800 0.060 0.000 1.115 137 F CA -1.129 56.886 58.000 0.025 0.000 0.955 137 F CB 1.395 40.328 39.000 -0.113 0.000 1.136 137 F HN 0.211 nan 8.300 nan 0.000 0.452 138 L N 4.696 126.076 121.223 0.261 0.000 2.296 138 L HA 0.754 5.106 4.340 0.020 0.000 0.286 138 L C -1.145 175.807 176.870 0.137 0.000 1.023 138 L CA -0.568 54.393 54.840 0.202 0.000 0.812 138 L CB 1.309 43.530 42.059 0.271 0.000 1.223 138 L HN 0.365 nan 8.230 nan 0.000 0.421 139 V N 4.632 124.610 119.914 0.106 0.000 2.487 139 V HA 0.409 4.541 4.120 0.020 0.000 0.298 139 V C -0.437 175.712 176.094 0.090 0.000 1.028 139 V CA -0.853 61.494 62.300 0.078 0.000 0.860 139 V CB 1.647 33.501 31.823 0.051 0.000 0.991 139 V HN 0.885 nan 8.190 nan 0.000 0.427 140 D N 4.345 124.793 120.400 0.081 0.000 2.414 140 D HA 0.133 4.785 4.640 0.020 0.000 0.251 140 D C 0.954 177.331 176.300 0.129 0.000 1.252 140 D CA -0.524 53.533 54.000 0.095 0.000 0.999 140 D CB 0.740 41.586 40.800 0.076 0.000 1.093 140 D HN 0.342 nan 8.370 nan 0.000 0.515 141 R N -1.276 119.306 120.500 0.138 0.000 2.328 141 R HA -0.074 4.278 4.340 0.020 0.000 0.207 141 R C 0.844 177.272 176.300 0.213 0.000 1.056 141 R CA 0.851 57.054 56.100 0.172 0.000 1.016 141 R CB -0.112 30.267 30.300 0.131 0.000 0.872 141 R HN 0.433 nan 8.270 nan 0.000 0.471 142 Q N -1.058 118.847 119.800 0.174 0.000 2.220 142 Q HA 0.210 4.562 4.340 0.020 0.000 0.205 142 Q C 0.636 176.665 176.000 0.049 0.000 0.865 142 Q CA 0.447 56.367 55.803 0.194 0.000 0.960 142 Q CB 1.436 30.247 28.738 0.122 0.000 1.097 142 Q HN 0.393 nan 8.270 nan 0.000 0.493 143 G N 0.180 108.944 108.800 -0.059 0.000 2.143 143 G HA2 -0.240 3.732 3.960 0.020 0.000 0.248 143 G HA3 -0.240 3.732 3.960 0.020 0.000 0.248 143 G C -0.260 174.542 174.900 -0.165 0.000 0.991 143 G CA -0.242 44.583 45.100 -0.459 0.000 0.689 143 G HN 0.187 nan 8.290 nan 0.000 0.522 144 Q N 0.150 119.939 119.800 -0.018 0.000 2.303 144 Q HA 0.405 4.757 4.340 0.020 0.000 0.257 144 Q C -2.637 173.384 176.000 0.035 0.000 0.941 144 Q CA -2.098 53.732 55.803 0.046 0.000 0.931 144 Q CB 1.776 30.541 28.738 0.044 0.000 1.215 144 Q HN 0.217 nan 8.270 nan 0.000 0.437 145 P HA -0.002 nan 4.420 nan 0.000 0.276 145 P C 0.549 177.850 177.300 0.001 0.000 1.264 145 P CA 0.049 63.149 63.100 -0.001 0.000 0.769 145 P CB 0.559 32.197 31.700 -0.104 0.000 0.840 146 V N 0.723 120.652 119.914 0.027 0.000 3.477 146 V HA 0.421 4.553 4.120 0.020 0.000 0.297 146 V C 0.392 176.469 176.094 -0.030 0.000 1.433 146 V CA 0.370 62.672 62.300 0.004 0.000 1.052 146 V CB -0.522 31.311 31.823 0.016 0.000 0.895 146 V HN 0.281 nan 8.190 nan 0.000 0.438 147 K N 0.678 121.050 120.400 -0.046 0.000 2.568 147 K HA 0.646 4.978 4.320 0.020 0.000 0.273 147 K C -1.257 175.143 176.600 -0.334 0.000 0.951 147 K CA -0.707 55.443 56.287 -0.228 0.000 0.854 147 K CB 2.767 35.095 32.500 -0.286 0.000 1.424 147 K HN 0.292 nan 8.250 nan 0.000 0.427 148 R N 2.749 122.885 120.500 -0.607 0.000 2.628 148 R HA 0.417 4.769 4.340 0.020 0.000 0.288 148 R C -1.739 174.089 176.300 -0.786 0.000 0.980 148 R CA -0.506 55.155 56.100 -0.733 0.000 0.891 148 R CB 0.984 30.881 30.300 -0.672 0.000 1.188 148 R HN 0.566 nan 8.270 nan 0.000 0.450 149 Y N 1.277 121.369 120.300 -0.347 0.000 2.425 149 Y HA 0.284 4.850 4.550 0.027 0.000 0.344 149 Y C 0.431 176.212 175.900 -0.198 0.000 0.969 149 Y CA -0.787 57.191 58.100 -0.204 0.000 1.052 149 Y CB 2.323 40.699 38.460 -0.140 0.000 1.215 149 Y HN 0.680 nan 8.280 nan 0.000 0.451 150 S N 1.861 117.564 115.700 0.006 0.000 2.600 150 S HA 0.202 4.684 4.470 0.020 0.000 0.265 150 S C -2.077 172.531 174.600 0.013 0.000 1.325 150 S CA -0.976 57.211 58.200 -0.021 0.000 1.002 150 S CB 1.274 64.462 63.200 -0.020 0.000 0.921 150 S HN 0.451 nan 8.310 nan 0.000 0.554 151 P HA -0.149 nan 4.420 nan 0.000 0.216 151 P C 1.596 178.922 177.300 0.044 0.000 1.154 151 P CA 2.145 65.284 63.100 0.065 0.000 0.865 151 P CB -0.451 31.310 31.700 0.102 0.000 0.789 152 T N -5.590 108.972 114.554 0.014 0.000 3.160 152 T HA 0.010 4.372 4.350 0.020 0.000 0.257 152 T C 0.569 175.253 174.700 -0.027 0.000 1.147 152 T CA 0.296 62.389 62.100 -0.013 0.000 1.064 152 T CB -1.370 67.485 68.868 -0.022 0.000 0.949 152 T HN -0.027 nan 8.240 nan 0.000 0.526 153 T N 3.504 118.049 114.554 -0.014 0.000 2.769 153 T HA 0.540 4.902 4.350 0.020 0.000 0.293 153 T C 0.580 175.225 174.700 -0.091 0.000 0.931 153 T CA -0.345 61.738 62.100 -0.029 0.000 1.139 153 T CB 0.431 69.309 68.868 0.017 0.000 0.881 153 T HN 0.575 nan 8.240 nan 0.000 0.532 154 A N 6.348 129.109 122.820 -0.099 0.000 2.511 154 A HA 0.298 4.630 4.320 0.020 0.000 0.242 154 A C -0.941 176.539 177.584 -0.173 0.000 1.069 154 A CA -1.195 50.753 52.037 -0.148 0.000 0.763 154 A CB -0.024 18.910 19.000 -0.111 0.000 1.001 154 A HN 0.492 nan 8.150 nan 0.000 0.498 155 P HA -0.193 nan 4.420 nan 0.000 0.216 155 P C 0.824 178.083 177.300 -0.067 0.000 1.150 155 P CA 1.364 64.341 63.100 -0.206 0.000 0.843 155 P CB -0.086 31.465 31.700 -0.248 0.000 0.787 156 Y N 0.081 120.301 120.300 -0.132 0.000 2.256 156 Y HA -0.164 4.397 4.550 0.020 0.000 0.288 156 Y C 1.800 177.634 175.900 -0.110 0.000 1.155 156 Y CA 0.596 58.635 58.100 -0.103 0.000 1.203 156 Y CB -1.528 36.889 38.460 -0.071 0.000 0.980 156 Y HN 0.068 nan 8.280 nan 0.000 0.530 157 D N -0.444 119.977 120.400 0.034 0.000 2.371 157 D HA -0.023 4.629 4.640 0.020 0.000 0.221 157 D C 1.749 177.985 176.300 -0.106 0.000 0.986 157 D CA 0.675 54.659 54.000 -0.026 0.000 0.899 157 D CB -0.112 40.673 40.800 -0.026 0.000 0.902 157 D HN 0.379 nan 8.370 nan 0.000 0.530 158 I N 0.004 120.452 120.570 -0.203 0.000 3.728 158 I HA -0.019 4.163 4.170 0.020 0.000 0.307 158 I C 2.130 178.170 176.117 -0.129 0.000 1.276 158 I CA 0.137 61.241 61.300 -0.327 0.000 1.285 158 I CB 0.163 37.797 38.000 -0.610 0.000 1.038 158 I HN -0.130 nan 8.210 nan 0.000 0.445 159 E N 1.731 121.891 120.200 -0.066 0.000 2.110 159 E HA -0.172 4.190 4.350 0.020 0.000 0.193 159 E C 2.332 178.919 176.600 -0.021 0.000 0.988 159 E CA 1.419 57.797 56.400 -0.037 0.000 0.804 159 E CB -0.108 29.568 29.700 -0.040 0.000 0.745 159 E HN 0.477 nan 8.360 nan 0.000 0.458 160 G N 0.779 109.571 108.800 -0.015 0.000 2.446 160 G HA2 -0.290 3.682 3.960 0.020 0.000 0.217 160 G HA3 -0.290 3.682 3.960 0.020 0.000 0.217 160 G C 1.185 176.098 174.900 0.022 0.000 1.168 160 G CA 1.125 46.226 45.100 0.002 0.000 0.771 160 G HN 0.245 nan 8.290 nan 0.000 0.551 161 D N 0.538 120.962 120.400 0.040 0.000 2.144 161 D HA -0.054 4.598 4.640 0.020 0.000 0.200 161 D C 2.544 178.881 176.300 0.061 0.000 0.978 161 D CA 0.387 54.431 54.000 0.074 0.000 0.833 161 D CB -0.185 40.709 40.800 0.157 0.000 0.961 161 D HN 0.370 nan 8.370 nan 0.000 0.470 162 I N 0.680 121.273 120.570 0.038 0.000 2.163 162 I HA -0.277 3.905 4.170 0.020 0.000 0.243 162 I C 2.274 178.411 176.117 0.033 0.000 1.085 162 I CA 0.817 62.138 61.300 0.035 0.000 1.347 162 I CB -0.149 37.858 38.000 0.011 0.000 1.044 162 I HN -0.022 nan 8.210 nan 0.000 0.408 163 M N -0.155 119.457 119.600 0.020 0.000 2.149 163 M HA -0.233 4.259 4.480 0.020 0.000 0.261 163 M C 2.220 178.536 176.300 0.027 0.000 1.064 163 M CA 1.640 56.951 55.300 0.018 0.000 1.102 163 M CB -1.370 31.234 32.600 0.007 0.000 1.369 163 M HN 0.175 nan 8.290 nan 0.000 0.408 164 E N 0.665 120.884 120.200 0.031 0.000 2.110 164 E HA -0.101 4.261 4.350 0.020 0.000 0.193 164 E C 2.009 178.634 176.600 0.042 0.000 0.988 164 E CA 1.146 57.567 56.400 0.034 0.000 0.804 164 E CB -0.181 29.541 29.700 0.036 0.000 0.745 164 E HN 0.537 nan 8.360 nan 0.000 0.458 165 L N -0.302 120.952 121.223 0.051 0.000 2.209 165 L HA 0.001 4.353 4.340 0.020 0.000 0.207 165 L C 2.311 179.220 176.870 0.065 0.000 1.094 165 L CA 0.366 55.242 54.840 0.061 0.000 0.790 165 L CB -0.269 41.833 42.059 0.072 0.000 0.932 165 L HN 0.184 nan 8.230 nan 0.000 0.447 166 L N -0.414 120.844 121.223 0.059 0.000 2.141 166 L HA -0.151 4.201 4.340 0.020 0.000 0.209 166 L C 2.600 179.502 176.870 0.054 0.000 1.094 166 L CA 0.846 55.723 54.840 0.062 0.000 0.763 166 L CB -0.377 41.711 42.059 0.048 0.000 0.908 166 L HN 0.255 nan 8.230 nan 0.000 0.437 167 E N 0.611 120.836 120.200 0.043 0.000 2.204 167 E HA -0.055 4.307 4.350 0.020 0.000 0.194 167 E C 0.613 177.237 176.600 0.039 0.000 0.989 167 E CA 0.583 57.005 56.400 0.036 0.000 0.824 167 E CB 0.059 29.776 29.700 0.028 0.000 0.756 167 E HN 0.470 nan 8.360 nan 0.000 0.477 168 K N 1.480 121.907 120.400 0.045 0.000 2.258 168 K HA 0.074 4.406 4.320 0.020 0.000 0.264 168 K C 0.668 177.298 176.600 0.050 0.000 1.007 168 K CA -0.119 56.195 56.287 0.045 0.000 0.941 168 K CB 1.027 33.556 32.500 0.048 0.000 0.966 168 K HN -0.129 nan 8.250 nan 0.000 0.480 169 K N 0.000 120.427 120.400 0.044 0.000 2.780 169 K HA 0.000 4.332 4.320 0.020 0.000 0.191 169 K CA 0.000 56.314 56.287 0.044 0.000 0.838 169 K CB 0.000 32.521 32.500 0.035 0.000 1.064 169 K HN 0.000 nan 8.250 nan 0.000 0.543