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 1r0c_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV DATA SEQUENCE LAN 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 0.000 176.281 176.300 -0.031 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 T N -1.320 113.196 114.554 -0.064 0.000 2.816 2 T HA 0.422 4.772 4.350 0.000 0.000 0.299 2 T C -1.728 172.909 174.700 -0.106 0.000 1.230 2 T CA -0.487 61.579 62.100 -0.056 0.000 1.007 2 T CB 1.881 70.734 68.868 -0.026 0.000 1.289 2 T HN 0.532 nan 8.240 nan 0.000 0.508 3 H N 1.618 120.596 119.070 -0.154 0.000 2.723 3 H HA 0.579 5.135 4.556 0.000 0.000 0.294 3 H C -1.089 174.172 175.328 -0.111 0.000 1.079 3 H CA 0.501 56.447 56.048 -0.170 0.000 1.411 3 H CB 0.300 30.003 29.762 -0.099 0.000 1.439 3 H HN 0.374 nan 8.280 nan 0.000 0.474 4 D N 3.288 123.422 120.400 -0.442 0.000 2.625 4 D HA 0.162 4.802 4.640 0.000 0.000 0.203 4 D C -1.189 174.941 176.300 -0.284 0.000 1.230 4 D CA -0.626 53.205 54.000 -0.282 0.000 0.784 4 D CB 0.853 41.570 40.800 -0.138 0.000 1.936 4 D HN 0.567 nan 8.370 nan 0.000 0.522 5 N N 1.171 119.738 118.700 -0.223 0.000 2.966 5 N HA 0.627 5.367 4.740 0.000 0.000 0.314 5 N C -0.828 174.639 175.510 -0.072 0.000 1.397 5 N CA -0.734 52.231 53.050 -0.142 0.000 0.776 5 N CB 1.676 40.082 38.487 -0.134 0.000 1.576 5 N HN 0.324 nan 8.380 nan 0.000 0.592 6 K N -0.356 120.020 120.400 -0.040 0.000 2.508 6 K HA 0.397 4.717 4.320 0.000 0.000 0.260 6 K C 0.110 176.706 176.600 -0.007 0.000 0.949 6 K CA -0.695 55.579 56.287 -0.021 0.000 0.834 6 K CB 2.285 34.774 32.500 -0.018 0.000 1.365 6 K HN 0.281 nan 8.250 nan 0.000 0.437 7 L N 1.142 122.362 121.223 -0.005 0.000 2.200 7 L HA 0.090 4.430 4.340 0.000 0.000 0.200 7 L C 1.773 178.644 176.870 0.002 0.000 1.072 7 L CA 1.421 56.261 54.840 0.001 0.000 0.787 7 L CB -0.237 41.822 42.059 0.001 0.000 0.957 7 L HN 0.794 nan 8.230 nan 0.000 0.459 8 Q N -0.381 119.419 119.800 -0.000 0.000 2.576 8 Q HA 0.067 4.407 4.340 0.000 0.000 0.219 8 Q C -1.191 174.809 176.000 -0.000 0.000 0.976 8 Q CA 0.094 55.897 55.803 0.000 0.000 0.977 8 Q CB 0.012 28.750 28.738 -0.000 0.000 0.988 8 Q HN 0.285 nan 8.270 nan 0.000 0.555 9 V N 0.303 120.217 119.914 0.001 0.000 2.871 9 V HA 0.024 4.144 4.120 0.000 0.000 0.283 9 V C -1.228 174.872 176.094 0.009 0.000 1.422 9 V CA -0.984 61.317 62.300 0.001 0.000 0.943 9 V CB 2.096 33.917 31.823 -0.003 0.000 1.125 9 V HN 0.082 nan 8.190 nan 0.000 0.440 10 E N 3.608 123.815 120.200 0.012 0.000 2.259 10 E HA 0.659 5.009 4.350 0.000 0.000 0.281 10 E C 0.292 176.912 176.600 0.033 0.000 1.037 10 E CA 0.390 56.803 56.400 0.022 0.000 0.854 10 E CB 1.630 31.341 29.700 0.018 0.000 1.051 10 E HN 0.898 nan 8.360 nan 0.000 0.409 11 A N 6.460 129.314 122.820 0.057 0.000 2.855 11 A HA 0.306 4.626 4.320 0.000 0.000 0.301 11 A C 0.135 177.811 177.584 0.153 0.000 1.076 11 A CA -0.557 51.537 52.037 0.094 0.000 1.004 11 A CB -0.468 18.590 19.000 0.096 0.000 1.152 11 A HN 0.693 nan 8.150 nan 0.000 0.531 12 I N 0.807 121.414 120.570 0.062 0.000 3.292 12 I HA -0.026 4.144 4.170 0.000 0.000 0.279 12 I C 0.946 176.935 176.117 -0.214 0.000 1.268 12 I CA 0.300 61.574 61.300 -0.043 0.000 1.342 12 I CB 0.568 38.532 38.000 -0.059 0.000 1.366 12 I HN 0.509 nan 8.210 nan 0.000 0.615 13 K N 3.066 123.105 120.400 -0.601 0.000 2.098 13 K HA 0.453 4.773 4.320 0.000 0.000 0.261 13 K C -0.403 176.040 176.600 -0.262 0.000 0.987 13 K CA -0.803 55.068 56.287 -0.692 0.000 0.916 13 K CB 1.006 32.729 32.500 -1.294 0.000 1.039 13 K HN 0.407 nan 8.250 nan 0.000 0.455 14 R N 0.029 120.463 120.500 -0.111 0.000 1.756 14 R HA -0.129 4.211 4.340 0.000 0.000 0.379 14 R C -0.533 175.789 176.300 0.037 0.000 1.251 14 R CA 1.361 57.462 56.100 0.003 0.000 1.119 14 R CB -1.590 28.678 30.300 -0.054 0.000 3.262 14 R HN 1.247 nan 8.270 nan 0.000 0.487 15 G N 1.268 110.185 108.800 0.196 0.000 2.350 15 G HA2 0.135 4.095 3.960 0.000 0.000 0.305 15 G HA3 0.135 4.095 3.960 0.000 0.000 0.305 15 G C -0.982 174.093 174.900 0.292 0.000 1.479 15 G CA -0.298 44.925 45.100 0.206 0.000 0.949 15 G HN 0.373 nan 8.290 nan 0.000 0.651 16 T N 0.018 114.733 114.554 0.268 0.000 2.909 16 T HA 0.604 4.954 4.350 0.000 0.000 0.289 16 T C 0.041 174.788 174.700 0.079 0.000 1.005 16 T CA -0.279 61.922 62.100 0.168 0.000 1.084 16 T CB 1.586 70.563 68.868 0.182 0.000 0.975 16 T HN 0.791 nan 8.240 nan 0.000 0.509 17 V N 3.870 123.806 119.914 0.037 0.000 2.588 17 V HA 0.473 4.593 4.120 0.000 0.000 0.304 17 V C -0.361 175.736 176.094 0.006 0.000 1.042 17 V CA -0.817 61.494 62.300 0.019 0.000 0.877 17 V CB 1.745 33.575 31.823 0.010 0.000 0.996 17 V HN 0.775 nan 8.190 nan 0.000 0.425 18 I N 3.620 124.192 120.570 0.004 0.000 2.371 18 I HA 0.407 4.577 4.170 0.000 0.000 0.282 18 I C -0.514 175.592 176.117 -0.018 0.000 1.031 18 I CA -0.098 61.204 61.300 0.004 0.000 1.180 18 I CB 1.269 39.279 38.000 0.017 0.000 1.336 18 I HN 0.581 nan 8.210 nan 0.000 0.467 19 D N 4.689 125.064 120.400 -0.041 0.000 2.268 19 D HA 0.353 4.993 4.640 0.000 0.000 0.249 19 D C -0.382 175.857 176.300 -0.102 0.000 1.008 19 D CA 0.202 54.097 54.000 -0.175 0.000 0.939 19 D CB 0.710 41.323 40.800 -0.312 0.000 1.170 19 D HN 0.386 nan 8.370 nan 0.000 0.468 20 H N 0.989 120.073 119.070 0.024 0.000 3.074 20 H HA -0.148 4.408 4.556 0.000 0.000 0.321 20 H C -0.769 174.580 175.328 0.034 0.000 0.981 20 H CA 0.489 56.552 56.048 0.026 0.000 1.019 20 H CB -1.388 28.386 29.762 0.020 0.000 1.593 20 H HN 0.327 nan 8.280 nan 0.000 0.355 21 I N 4.097 124.736 120.570 0.115 0.000 2.468 21 I HA 0.208 4.378 4.170 0.000 0.000 0.285 21 I C -2.086 174.087 176.117 0.092 0.000 1.039 21 I CA -1.824 59.536 61.300 0.100 0.000 1.074 21 I CB 2.367 40.415 38.000 0.080 0.000 1.228 21 I HN 0.024 nan 8.210 nan 0.000 0.436 22 P HA -0.088 nan 4.420 nan 0.000 0.266 22 P C -0.346 176.999 177.300 0.076 0.000 1.180 22 P CA -0.009 63.140 63.100 0.082 0.000 0.765 22 P CB 0.491 32.243 31.700 0.087 0.000 0.806 23 A N 3.612 126.470 122.820 0.063 0.000 2.520 23 A HA 0.075 4.395 4.320 0.000 0.000 0.245 23 A C 0.584 178.205 177.584 0.062 0.000 1.072 23 A CA 0.257 52.328 52.037 0.055 0.000 0.761 23 A CB -0.504 18.521 19.000 0.042 0.000 1.004 23 A HN 0.636 nan 8.150 nan 0.000 0.499 24 Q N 0.284 120.124 119.800 0.067 0.000 2.504 24 Q HA -0.153 4.187 4.340 0.000 0.000 0.269 24 Q C 0.294 176.350 176.000 0.094 0.000 0.970 24 Q CA 1.136 56.988 55.803 0.081 0.000 1.064 24 Q CB -1.839 26.938 28.738 0.065 0.000 1.355 24 Q HN 0.815 nan 8.270 nan 0.000 0.557 25 I N -2.497 118.130 120.570 0.094 0.000 4.312 25 I HA 0.101 4.271 4.170 0.000 0.000 0.324 25 I C 2.089 178.251 176.117 0.076 0.000 1.298 25 I CA 1.237 62.589 61.300 0.086 0.000 1.231 25 I CB -0.482 37.588 38.000 0.117 0.000 1.152 25 I HN 0.196 nan 8.210 nan 0.000 0.421 26 G N 1.128 109.988 108.800 0.099 0.000 2.414 26 G HA2 -0.302 3.658 3.960 0.000 0.000 0.215 26 G HA3 -0.302 3.658 3.960 0.000 0.000 0.215 26 G C 1.568 176.540 174.900 0.120 0.000 1.188 26 G CA 0.435 45.596 45.100 0.102 0.000 0.783 26 G HN 0.266 nan 8.290 nan 0.000 0.537 27 F N 1.756 121.701 119.950 -0.009 0.000 2.216 27 F HA 0.039 4.566 4.527 -0.000 0.000 0.300 27 F C 2.567 178.335 175.800 -0.053 0.000 1.085 27 F CA 1.493 59.479 58.000 -0.023 0.000 1.326 27 F CB -0.037 38.950 39.000 -0.023 0.000 1.027 27 F HN 0.042 nan 8.300 nan 0.000 0.497 28 K N 0.071 120.382 120.400 -0.147 0.000 2.097 28 K HA -0.100 4.220 4.320 0.000 0.000 0.205 28 K C 2.158 178.540 176.600 -0.363 0.000 1.050 28 K CA 1.459 57.547 56.287 -0.331 0.000 0.938 28 K CB -0.367 31.978 32.500 -0.259 0.000 0.718 28 K HN 0.338 nan 8.250 nan 0.000 0.442 29 L N 0.982 122.103 121.223 -0.170 0.000 2.083 29 L HA -0.206 4.134 4.340 0.000 0.000 0.209 29 L C 2.373 179.256 176.870 0.021 0.000 1.083 29 L CA 1.080 55.938 54.840 0.031 0.000 0.752 29 L CB -0.529 41.629 42.059 0.165 0.000 0.899 29 L HN 0.180 nan 8.230 nan 0.000 0.433 30 L N -0.909 120.266 121.223 -0.079 0.000 1.994 30 L HA -0.218 4.122 4.340 0.000 0.000 0.208 30 L C 2.745 179.496 176.870 -0.198 0.000 1.071 30 L CA 1.399 56.184 54.840 -0.092 0.000 0.745 30 L CB -0.495 41.512 42.059 -0.087 0.000 0.892 30 L HN 0.193 nan 8.230 nan 0.000 0.431 31 S N 0.013 115.471 115.700 -0.405 0.000 2.344 31 S HA -0.138 4.332 4.470 0.000 0.000 0.217 31 S C 1.958 176.350 174.600 -0.347 0.000 1.033 31 S CA 1.172 59.125 58.200 -0.411 0.000 1.017 31 S CB -0.516 62.340 63.200 -0.574 0.000 0.941 31 S HN 0.255 nan 8.310 nan 0.000 0.430 32 L N -0.201 120.730 121.223 -0.486 0.000 2.081 32 L HA -0.130 4.210 4.340 0.000 0.000 0.212 32 L C 1.312 177.753 176.870 -0.715 0.000 1.080 32 L CA 1.388 55.820 54.840 -0.680 0.000 0.754 32 L CB -0.459 40.956 42.059 -1.073 0.000 0.893 32 L HN 0.289 nan 8.230 nan 0.000 0.433 33 F N -0.644 119.241 119.950 -0.108 0.000 2.647 33 F HA 0.181 4.708 4.527 -0.000 0.000 0.300 33 F C 0.687 176.460 175.800 -0.045 0.000 1.106 33 F CA -0.906 57.062 58.000 -0.052 0.000 1.313 33 F CB -0.387 38.593 39.000 -0.033 0.000 1.007 33 F HN -0.131 nan 8.300 nan 0.000 0.536 34 K N 1.020 121.434 120.400 0.023 0.000 3.777 34 K HA -0.222 4.098 4.320 0.000 0.000 0.276 34 K C 0.622 177.249 176.600 0.046 0.000 0.877 34 K CA 0.144 56.439 56.287 0.012 0.000 0.724 34 K CB -1.613 30.897 32.500 0.016 0.000 1.589 34 K HN 0.461 nan 8.250 nan 0.000 0.444 35 L N -0.187 121.066 121.223 0.049 0.000 2.446 35 L HA -0.058 4.282 4.340 0.000 0.000 0.219 35 L C 2.421 179.308 176.870 0.029 0.000 1.116 35 L CA 1.329 56.200 54.840 0.052 0.000 0.844 35 L CB -0.191 41.908 42.059 0.067 0.000 0.970 35 L HN 0.560 nan 8.230 nan 0.000 0.457 36 T N -4.201 110.364 114.554 0.018 0.000 3.081 36 T HA -0.011 4.339 4.350 0.000 0.000 0.255 36 T C 0.892 175.599 174.700 0.012 0.000 1.113 36 T CA -0.019 62.091 62.100 0.017 0.000 1.082 36 T CB -0.180 68.699 68.868 0.020 0.000 0.939 36 T HN 0.216 nan 8.240 nan 0.000 0.506 37 E N 2.112 122.318 120.200 0.010 0.000 2.053 37 E HA 0.285 4.635 4.350 0.000 0.000 0.297 37 E C -0.123 176.481 176.600 0.007 0.000 1.173 37 E CA -0.173 56.231 56.400 0.008 0.000 1.219 37 E CB -0.147 29.558 29.700 0.007 0.000 1.103 37 E HN 0.383 nan 8.360 nan 0.000 0.476 38 T N -0.365 114.191 114.554 0.004 0.000 2.677 38 T HA 0.110 4.460 4.350 0.000 0.000 0.305 38 T C -0.777 173.921 174.700 -0.004 0.000 1.569 38 T CA -0.661 61.438 62.100 -0.002 0.000 0.984 38 T CB 1.264 70.129 68.868 -0.004 0.000 1.629 38 T HN 0.008 nan 8.240 nan 0.000 0.494 39 D N 0.320 120.715 120.400 -0.010 0.000 2.392 39 D HA 0.168 4.808 4.640 0.000 0.000 0.206 39 D C 0.483 176.774 176.300 -0.015 0.000 1.046 39 D CA 0.244 54.237 54.000 -0.011 0.000 0.865 39 D CB 0.271 41.063 40.800 -0.013 0.000 0.969 39 D HN 0.355 nan 8.370 nan 0.000 0.509 40 Q N 1.023 120.811 119.800 -0.021 0.000 2.432 40 Q HA 0.128 4.468 4.340 0.000 0.000 0.264 40 Q C 0.636 176.626 176.000 -0.018 0.000 1.035 40 Q CA 0.288 56.074 55.803 -0.028 0.000 0.908 40 Q CB 0.910 29.625 28.738 -0.038 0.000 1.280 40 Q HN 0.157 nan 8.270 nan 0.000 0.455 41 R N 0.968 121.456 120.500 -0.021 0.000 2.694 41 R HA 0.368 4.708 4.340 0.000 0.000 0.268 41 R C -0.025 176.272 176.300 -0.005 0.000 1.061 41 R CA 0.164 56.257 56.100 -0.012 0.000 1.133 41 R CB 0.350 30.640 30.300 -0.017 0.000 1.020 41 R HN 0.505 nan 8.270 nan 0.000 0.475 42 I N 1.026 121.598 120.570 0.003 0.000 2.571 42 I HA 0.175 4.345 4.170 0.000 0.000 0.289 42 I C -0.712 175.414 176.117 0.014 0.000 1.115 42 I CA -0.540 60.766 61.300 0.012 0.000 1.045 42 I CB 2.568 40.578 38.000 0.018 0.000 1.238 42 I HN 0.500 nan 8.210 nan 0.000 0.424 43 T N 6.726 121.290 114.554 0.016 0.000 2.791 43 T HA 0.649 4.999 4.350 0.000 0.000 0.288 43 T C -0.272 174.440 174.700 0.020 0.000 0.999 43 T CA -0.329 61.781 62.100 0.016 0.000 0.952 43 T CB 1.064 69.940 68.868 0.013 0.000 0.938 43 T HN 0.253 nan 8.240 nan 0.000 0.444 44 I N 2.031 122.615 120.570 0.024 0.000 2.474 44 I HA 0.699 4.869 4.170 0.000 0.000 0.294 44 I C 0.495 176.625 176.117 0.023 0.000 1.005 44 I CA -0.880 60.438 61.300 0.030 0.000 1.113 44 I CB 2.171 40.199 38.000 0.046 0.000 1.289 44 I HN 0.742 nan 8.210 nan 0.000 0.436 45 G N 6.520 115.332 108.800 0.020 0.000 2.666 45 G HA2 0.752 4.712 3.960 0.000 0.000 0.303 45 G HA3 0.752 4.712 3.960 0.000 0.000 0.303 45 G C -1.288 173.622 174.900 0.018 0.000 1.412 45 G CA -0.402 44.706 45.100 0.013 0.000 0.979 45 G HN 0.400 nan 8.290 nan 0.000 0.507 46 L N 1.918 123.150 121.223 0.014 0.000 2.386 46 L HA 0.495 4.835 4.340 0.000 0.000 0.271 46 L C -0.011 176.865 176.870 0.010 0.000 0.993 46 L CA -1.122 53.728 54.840 0.017 0.000 0.819 46 L CB 2.023 44.091 42.059 0.015 0.000 1.294 46 L HN 0.634 nan 8.230 nan 0.000 0.414 47 N N 2.184 120.893 118.700 0.015 0.000 2.815 47 N HA -0.139 4.601 4.740 0.000 0.000 0.248 47 N C -1.065 174.452 175.510 0.012 0.000 1.110 47 N CA 0.565 53.623 53.050 0.013 0.000 0.699 47 N CB -1.139 37.351 38.487 0.006 0.000 1.040 47 N HN 0.470 nan 8.380 nan 0.000 0.555 48 L N 0.569 121.799 121.223 0.013 0.000 2.272 48 L HA 0.487 4.827 4.340 0.000 0.000 0.289 48 L C -2.022 174.858 176.870 0.016 0.000 1.032 48 L CA -1.632 53.214 54.840 0.009 0.000 0.810 48 L CB 1.225 43.285 42.059 0.001 0.000 1.205 48 L HN -0.277 nan 8.230 nan 0.000 0.422 49 P HA 0.193 nan 4.420 nan 0.000 0.272 49 P C -0.461 176.860 177.300 0.036 0.000 1.223 49 P CA 0.018 63.136 63.100 0.029 0.000 0.784 49 P CB 1.396 33.110 31.700 0.023 0.000 0.923 50 S N 0.247 115.984 115.700 0.062 0.000 2.843 50 S HA 0.549 5.019 4.470 0.000 0.000 0.301 50 S C 1.599 176.265 174.600 0.111 0.000 1.206 50 S CA 0.015 58.271 58.200 0.093 0.000 0.875 50 S CB 0.147 63.424 63.200 0.128 0.000 1.248 50 S HN 0.493 nan 8.310 nan 0.000 0.555 51 G N 0.502 109.397 108.800 0.158 0.000 2.728 51 G HA2 -0.191 3.769 3.960 0.000 0.000 0.224 51 G HA3 -0.191 3.769 3.960 0.000 0.000 0.224 51 G C 0.144 175.069 174.900 0.040 0.000 1.139 51 G CA 1.843 46.997 45.100 0.090 0.000 0.761 51 G HN 0.684 nan 8.290 nan 0.000 0.621 52 E N -1.204 119.020 120.200 0.040 0.000 2.259 52 E HA 0.621 4.971 4.350 0.000 0.000 0.257 52 E C 0.261 176.880 176.600 0.032 0.000 0.998 52 E CA -0.896 55.514 56.400 0.017 0.000 0.866 52 E CB 1.025 30.721 29.700 -0.006 0.000 1.220 52 E HN 0.200 nan 8.360 nan 0.000 0.415 53 M N 0.645 120.257 119.600 0.022 0.000 2.228 53 M HA 0.440 4.920 4.480 0.000 0.000 0.326 53 M C -0.244 176.073 176.300 0.028 0.000 1.122 53 M CA 0.616 55.929 55.300 0.023 0.000 1.161 53 M CB 0.399 33.009 32.600 0.016 0.000 1.437 53 M HN 0.610 nan 8.290 nan 0.000 0.465 54 G N 4.511 113.327 108.800 0.028 0.000 3.055 54 G HA2 -0.129 3.831 3.960 0.000 0.000 0.654 54 G HA3 -0.129 3.831 3.960 0.000 0.000 0.654 54 G C -0.661 174.262 174.900 0.038 0.000 1.134 54 G CA -0.661 44.458 45.100 0.031 0.000 1.049 54 G HN 0.953 nan 8.290 nan 0.000 0.458 55 R N 0.886 121.406 120.500 0.032 0.000 2.503 55 R HA 0.076 4.416 4.340 0.000 0.000 0.271 55 R C 0.884 177.209 176.300 0.043 0.000 0.960 55 R CA 1.201 57.321 56.100 0.033 0.000 1.104 55 R CB 0.226 30.541 30.300 0.025 0.000 0.879 55 R HN 0.888 nan 8.270 nan 0.000 0.420 56 K N 0.807 121.234 120.400 0.045 0.000 2.261 56 K HA 0.448 4.768 4.320 0.000 0.000 0.242 56 K C -1.085 175.539 176.600 0.040 0.000 1.083 56 K CA -1.024 55.295 56.287 0.054 0.000 0.880 56 K CB 1.682 34.227 32.500 0.075 0.000 1.353 56 K HN 0.356 nan 8.250 nan 0.000 0.486 57 D N 0.002 120.427 120.400 0.043 0.000 2.419 57 D HA 0.462 5.102 4.640 0.000 0.000 0.234 57 D C -1.383 174.928 176.300 0.018 0.000 1.014 57 D CA -0.495 53.526 54.000 0.036 0.000 0.919 57 D CB 2.205 43.039 40.800 0.056 0.000 1.366 57 D HN 0.337 nan 8.370 nan 0.000 0.490 58 L N 1.244 122.474 121.223 0.013 0.000 2.436 58 L HA 0.551 4.891 4.340 0.000 0.000 0.268 58 L C -1.684 175.193 176.870 0.013 0.000 0.974 58 L CA -0.398 54.439 54.840 -0.005 0.000 0.826 58 L CB 1.578 43.621 42.059 -0.026 0.000 1.291 58 L HN 0.353 nan 8.230 nan 0.000 0.406 59 I N 4.433 125.010 120.570 0.013 0.000 2.498 59 I HA 0.490 4.660 4.170 0.000 0.000 0.290 59 I C -0.777 175.352 176.117 0.019 0.000 1.032 59 I CA -0.716 60.599 61.300 0.024 0.000 1.073 59 I CB 1.988 40.011 38.000 0.037 0.000 1.251 59 I HN 0.522 nan 8.210 nan 0.000 0.426 60 K N 6.699 127.112 120.400 0.022 0.000 2.541 60 K HA 0.592 4.912 4.320 0.000 0.000 0.250 60 K C -1.498 175.118 176.600 0.026 0.000 0.950 60 K CA -0.642 55.659 56.287 0.024 0.000 0.805 60 K CB 2.644 35.155 32.500 0.018 0.000 1.166 60 K HN 0.333 nan 8.250 nan 0.000 0.430 61 I N 2.733 123.323 120.570 0.034 0.000 2.390 61 I HA 0.117 4.287 4.170 0.000 0.000 0.283 61 I C 0.074 176.204 176.117 0.020 0.000 1.016 61 I CA -0.363 60.953 61.300 0.026 0.000 1.151 61 I CB 1.246 39.265 38.000 0.030 0.000 1.293 61 I HN 0.439 nan 8.210 nan 0.000 0.458 62 E N 5.539 125.737 120.200 -0.003 0.000 2.414 62 E HA -0.008 4.342 4.350 0.000 0.000 0.263 62 E C 0.381 176.942 176.600 -0.065 0.000 1.000 62 E CA 0.034 56.418 56.400 -0.026 0.000 0.914 62 E CB 0.244 29.920 29.700 -0.039 0.000 0.948 62 E HN 0.518 nan 8.360 nan 0.000 0.444 63 N N 2.321 120.956 118.700 -0.110 0.000 2.671 63 N HA -0.172 4.568 4.740 0.000 0.000 0.261 63 N C -1.687 173.662 175.510 -0.268 0.000 1.053 63 N CA 1.071 53.987 53.050 -0.224 0.000 0.732 63 N CB -0.672 37.720 38.487 -0.159 0.000 0.887 63 N HN 0.528 nan 8.380 nan 0.000 0.546 64 T N 1.696 116.050 114.554 -0.335 0.000 3.709 64 T HA 0.324 4.674 4.350 0.000 0.000 0.378 64 T C -0.803 173.892 174.700 -0.008 0.000 1.352 64 T CA -0.545 61.424 62.100 -0.219 0.000 1.144 64 T CB 0.617 69.447 68.868 -0.064 0.000 1.289 64 T HN 0.169 nan 8.240 nan 0.000 0.476 65 F N 2.043 121.985 119.950 -0.013 0.000 2.522 65 F HA 0.660 5.187 4.527 0.000 0.000 0.324 65 F C -0.029 175.759 175.800 -0.019 0.000 1.077 65 F CA -1.474 56.518 58.000 -0.015 0.000 0.944 65 F CB 1.549 40.542 39.000 -0.012 0.000 1.175 65 F HN 0.168 nan 8.300 nan 0.000 0.468 66 L N 2.173 123.500 121.223 0.173 0.000 2.309 66 L HA 0.357 4.697 4.340 0.000 0.000 0.282 66 L C 0.487 177.378 176.870 0.034 0.000 1.036 66 L CA -0.618 54.259 54.840 0.062 0.000 0.806 66 L CB 1.788 43.850 42.059 0.007 0.000 1.220 66 L HN 0.740 nan 8.230 nan 0.000 0.429 67 S N 1.136 116.848 115.700 0.021 0.000 2.618 67 S HA -0.003 4.467 4.470 0.000 0.000 0.254 67 S C 0.938 175.530 174.600 -0.013 0.000 1.284 67 S CA 0.115 58.321 58.200 0.010 0.000 0.975 67 S CB 0.671 63.878 63.200 0.011 0.000 1.022 67 S HN 0.782 nan 8.310 nan 0.000 0.571 68 E N 0.142 120.334 120.200 -0.013 0.000 2.086 68 E HA -0.126 4.224 4.350 0.000 0.000 0.190 68 E C 1.228 177.815 176.600 -0.022 0.000 0.975 68 E CA 1.067 57.455 56.400 -0.020 0.000 0.813 68 E CB -0.269 29.422 29.700 -0.015 0.000 0.768 68 E HN 0.693 nan 8.360 nan 0.000 0.457 69 D N 0.752 121.143 120.400 -0.015 0.000 2.117 69 D HA -0.183 4.457 4.640 0.000 0.000 0.197 69 D C 1.988 178.269 176.300 -0.032 0.000 0.987 69 D CA 0.980 54.972 54.000 -0.013 0.000 0.829 69 D CB -0.237 40.563 40.800 0.000 0.000 0.961 69 D HN 0.355 nan 8.370 nan 0.000 0.460 70 Q N 0.563 120.336 119.800 -0.045 0.000 2.050 70 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 70 Q C 2.580 178.493 176.000 -0.145 0.000 0.980 70 Q CA 0.964 56.708 55.803 -0.098 0.000 0.840 70 Q CB -0.094 28.594 28.738 -0.083 0.000 0.898 70 Q HN 0.138 nan 8.270 nan 0.000 0.424 71 V N 1.956 121.812 119.914 -0.095 0.000 2.287 71 V HA -0.292 3.828 4.120 0.000 0.000 0.248 71 V C 1.710 177.756 176.094 -0.080 0.000 1.053 71 V CA 2.101 64.348 62.300 -0.089 0.000 1.027 71 V CB -0.650 31.140 31.823 -0.054 0.000 0.646 71 V HN 0.366 nan 8.190 nan 0.000 0.447 72 D N -0.367 120.000 120.400 -0.056 0.000 2.158 72 D HA -0.167 4.473 4.640 0.000 0.000 0.197 72 D C 1.998 178.277 176.300 -0.035 0.000 0.995 72 D CA 0.935 54.912 54.000 -0.038 0.000 0.846 72 D CB -0.317 40.468 40.800 -0.025 0.000 0.941 72 D HN 0.414 nan 8.370 nan 0.000 0.456 73 Q N -0.091 119.676 119.800 -0.056 0.000 2.576 73 Q HA 0.020 4.360 4.340 0.000 0.000 0.219 73 Q C 1.530 177.540 176.000 0.016 0.000 0.976 73 Q CA 0.251 56.046 55.803 -0.013 0.000 0.977 73 Q CB -0.094 28.612 28.738 -0.053 0.000 0.988 73 Q HN 0.440 nan 8.270 nan 0.000 0.555 74 L N -2.066 119.156 121.223 -0.002 0.000 2.878 74 L HA 0.233 4.573 4.340 0.000 0.000 0.253 74 L C 1.920 178.843 176.870 0.089 0.000 1.135 74 L CA 0.295 55.198 54.840 0.105 0.000 0.943 74 L CB -0.061 42.002 42.059 0.007 0.000 1.307 74 L HN 0.003 nan 8.230 nan 0.000 0.545 75 A N 0.617 123.439 122.820 0.005 0.000 1.940 75 A HA -0.232 4.088 4.320 0.000 0.000 0.219 75 A C 2.131 179.660 177.584 -0.091 0.000 1.176 75 A CA 1.781 53.798 52.037 -0.034 0.000 0.631 75 A CB -0.473 18.496 19.000 -0.051 0.000 0.814 75 A HN 0.320 nan 8.150 nan 0.000 0.446 76 L N -2.047 119.057 121.223 -0.199 0.000 2.275 76 L HA -0.049 4.291 4.340 0.000 0.000 0.215 76 L C 1.836 178.462 176.870 -0.407 0.000 1.119 76 L CA 1.697 56.306 54.840 -0.385 0.000 0.790 76 L CB -0.403 41.304 42.059 -0.586 0.000 0.919 76 L HN 0.503 nan 8.230 nan 0.000 0.443 77 Y N -1.399 118.942 120.300 0.069 0.000 2.539 77 Y HA 0.504 5.054 4.550 0.000 0.000 0.284 77 Y C 1.313 177.253 175.900 0.067 0.000 1.134 77 Y CA -0.052 58.095 58.100 0.079 0.000 1.251 77 Y CB -0.356 38.176 38.460 0.121 0.000 1.260 77 Y HN 0.014 nan 8.280 nan 0.000 0.528 78 A N 1.982 124.931 122.820 0.215 0.000 2.802 78 A HA 0.391 4.711 4.320 0.000 0.000 0.344 78 A C -2.010 175.619 177.584 0.075 0.000 1.215 78 A CA -1.265 50.854 52.037 0.136 0.000 0.821 78 A CB 0.139 19.224 19.000 0.140 0.000 1.099 78 A HN 0.056 nan 8.150 nan 0.000 0.479 79 P HA -0.120 nan 4.420 nan 0.000 0.219 79 P C 0.281 177.588 177.300 0.011 0.000 1.150 79 P CA 1.183 64.289 63.100 0.009 0.000 0.814 79 P CB 0.421 32.116 31.700 -0.008 0.000 0.787 80 Q N -0.382 119.432 119.800 0.024 0.000 2.201 80 Q HA 0.394 4.734 4.340 0.000 0.000 0.236 80 Q C 0.432 176.456 176.000 0.040 0.000 0.857 80 Q CA -0.550 55.260 55.803 0.011 0.000 1.025 80 Q CB 0.372 29.107 28.738 -0.005 0.000 1.124 80 Q HN 0.153 nan 8.270 nan 0.000 0.473 81 A N 0.470 123.329 122.820 0.065 0.000 2.322 81 A HA 0.584 4.904 4.320 0.000 0.000 0.269 81 A C -0.004 177.639 177.584 0.100 0.000 1.094 81 A CA 0.013 52.114 52.037 0.106 0.000 0.807 81 A CB 0.613 19.665 19.000 0.086 0.000 1.047 81 A HN 0.097 nan 8.150 nan 0.000 0.487 82 T N 1.381 116.030 114.554 0.159 0.000 2.792 82 T HA 0.488 4.838 4.350 0.000 0.000 0.280 82 T C -0.693 174.049 174.700 0.071 0.000 0.990 82 T CA -0.256 61.927 62.100 0.138 0.000 0.960 82 T CB 1.164 70.207 68.868 0.292 0.000 0.939 82 T HN 0.402 nan 8.240 nan 0.000 0.439 83 V N 5.156 125.089 119.914 0.032 0.000 2.250 83 V HA 0.312 4.432 4.120 0.000 0.000 0.268 83 V C -0.064 176.021 176.094 -0.014 0.000 1.043 83 V CA -1.076 61.226 62.300 0.004 0.000 0.814 83 V CB 0.315 32.130 31.823 -0.012 0.000 1.072 83 V HN 0.755 nan 8.190 nan 0.000 0.451 84 N N 3.771 122.465 118.700 -0.010 0.000 2.472 84 N HA 0.355 5.095 4.740 0.000 0.000 0.277 84 N C 0.022 175.501 175.510 -0.051 0.000 1.081 84 N CA -0.278 52.757 53.050 -0.025 0.000 0.973 84 N CB 1.828 40.312 38.487 -0.006 0.000 1.105 84 N HN 0.530 nan 8.380 nan 0.000 0.470 85 R N 1.874 122.310 120.500 -0.106 0.000 2.528 85 R HA 0.571 4.911 4.340 0.000 0.000 0.271 85 R C -0.438 175.791 176.300 -0.118 0.000 1.056 85 R CA -0.335 55.644 56.100 -0.201 0.000 1.117 85 R CB 0.757 30.825 30.300 -0.386 0.000 1.085 85 R HN 0.527 nan 8.270 nan 0.000 0.530 86 I N 1.725 122.252 120.570 -0.070 0.000 2.571 86 I HA 0.291 4.461 4.170 0.000 0.000 0.289 86 I C -1.072 175.132 176.117 0.144 0.000 1.115 86 I CA -0.579 60.748 61.300 0.045 0.000 1.045 86 I CB 2.170 40.216 38.000 0.077 0.000 1.238 86 I HN 0.648 nan 8.210 nan 0.000 0.424 87 D N 4.512 124.982 120.400 0.117 0.000 2.665 87 D HA 0.251 4.891 4.640 0.000 0.000 0.287 87 D C -0.294 176.078 176.300 0.121 0.000 1.266 87 D CA -0.219 53.869 54.000 0.146 0.000 0.830 87 D CB 1.775 42.684 40.800 0.181 0.000 1.356 87 D HN 0.612 nan 8.370 nan 0.000 0.437 88 N N 0.477 119.249 118.700 0.119 0.000 2.732 88 N HA -0.290 4.450 4.740 0.000 0.000 0.250 88 N C 0.188 175.834 175.510 0.227 0.000 1.097 88 N CA 1.385 54.515 53.050 0.133 0.000 0.812 88 N CB -1.672 36.873 38.487 0.096 0.000 1.148 88 N HN 0.698 nan 8.380 nan 0.000 0.572 89 Y N -1.088 119.244 120.300 0.053 0.000 4.272 89 Y HA -0.342 4.208 4.550 -0.000 0.000 0.232 89 Y C 0.042 175.965 175.900 0.037 0.000 1.149 89 Y CA 1.295 59.425 58.100 0.050 0.000 1.961 89 Y CB -0.907 37.587 38.460 0.056 0.000 1.611 89 Y HN 0.380 nan 8.280 nan 0.000 0.682 90 E N -1.271 119.060 120.200 0.219 0.000 2.456 90 E HA 0.481 4.831 4.350 0.000 0.000 0.278 90 E C -0.706 175.940 176.600 0.077 0.000 1.034 90 E CA -0.524 55.953 56.400 0.128 0.000 0.846 90 E CB 1.698 31.448 29.700 0.083 0.000 1.460 90 E HN 0.062 nan 8.360 nan 0.000 0.463 91 V N 0.226 120.166 119.914 0.044 0.000 2.421 91 V HA 0.156 4.276 4.120 0.000 0.000 0.271 91 V C 0.572 176.663 176.094 -0.005 0.000 1.031 91 V CA -0.160 62.147 62.300 0.012 0.000 1.032 91 V CB 0.149 31.976 31.823 0.007 0.000 1.009 91 V HN 0.549 nan 8.190 nan 0.000 0.477 92 V N 1.917 121.811 119.914 -0.033 0.000 3.176 92 V HA 0.886 5.006 4.120 0.000 0.000 0.332 92 V C 0.650 176.693 176.094 -0.086 0.000 1.414 92 V CA 0.473 62.745 62.300 -0.046 0.000 1.133 92 V CB -0.481 31.320 31.823 -0.037 0.000 1.088 92 V HN 1.462 nan 8.190 nan 0.000 0.473 93 G N -0.100 108.645 108.800 -0.091 0.000 2.466 93 G HA2 0.553 4.513 3.960 0.000 0.000 0.291 93 G HA3 0.553 4.513 3.960 0.000 0.000 0.291 93 G C -1.835 173.018 174.900 -0.080 0.000 1.460 93 G CA -0.597 44.441 45.100 -0.102 0.000 0.791 93 G HN 0.356 nan 8.290 nan 0.000 0.505 94 K N -0.703 119.657 120.400 -0.066 0.000 2.589 94 K HA 0.625 4.945 4.320 0.000 0.000 0.265 94 K C -1.233 175.345 176.600 -0.037 0.000 0.935 94 K CA -0.218 56.043 56.287 -0.043 0.000 0.850 94 K CB 1.724 34.211 32.500 -0.023 0.000 1.372 94 K HN 1.616 nan 8.250 nan 0.000 0.420 95 S N 1.922 117.606 115.700 -0.027 0.000 2.565 95 S HA 0.559 5.029 4.470 0.000 0.000 0.274 95 S C -1.609 172.983 174.600 -0.013 0.000 1.144 95 S CA -1.118 57.068 58.200 -0.023 0.000 0.849 95 S CB 1.879 65.059 63.200 -0.033 0.000 1.103 95 S HN 0.733 nan 8.310 nan 0.000 0.455 96 R N 0.433 120.927 120.500 -0.012 0.000 2.758 96 R HA 0.829 5.169 4.340 0.000 0.000 0.265 96 R C -3.021 173.272 176.300 -0.012 0.000 1.016 96 R CA -1.790 54.306 56.100 -0.006 0.000 1.040 96 R CB 0.772 31.067 30.300 -0.008 0.000 1.152 96 R HN 0.549 nan 8.270 nan 0.000 0.503 97 P HA 0.240 nan 4.420 nan 0.000 0.286 97 P C -1.526 175.762 177.300 -0.020 0.000 1.269 97 P CA -0.395 62.696 63.100 -0.016 0.000 0.787 97 P CB 1.594 33.289 31.700 -0.008 0.000 0.920 98 S N 3.009 118.695 115.700 -0.024 0.000 2.473 98 S HA 0.397 4.867 4.470 0.000 0.000 0.307 98 S C -0.215 174.368 174.600 -0.029 0.000 1.094 98 S CA -0.968 57.217 58.200 -0.025 0.000 1.070 98 S CB 0.624 63.811 63.200 -0.022 0.000 1.019 98 S HN 0.271 nan 8.310 nan 0.000 0.480 99 L N 4.180 125.381 121.223 -0.037 0.000 2.737 99 L HA 0.223 4.563 4.340 0.000 0.000 0.275 99 L C -2.125 174.729 176.870 -0.027 0.000 1.179 99 L CA -0.544 54.270 54.840 -0.043 0.000 0.970 99 L CB -0.659 41.367 42.059 -0.056 0.000 1.268 99 L HN 0.550 nan 8.230 nan 0.000 0.485 100 P HA 0.120 nan 4.420 nan 0.000 0.275 100 P C -0.160 177.142 177.300 0.002 0.000 1.270 100 P CA -0.286 62.812 63.100 -0.004 0.000 0.791 100 P CB 0.405 32.110 31.700 0.009 0.000 1.089 101 E N -1.312 118.894 120.200 0.010 0.000 2.460 101 E HA 0.138 4.488 4.350 0.000 0.000 0.200 101 E C 0.261 176.879 176.600 0.031 0.000 1.011 101 E CA -0.020 56.389 56.400 0.014 0.000 0.912 101 E CB 0.344 30.049 29.700 0.007 0.000 0.953 101 E HN 0.096 nan 8.360 nan 0.000 0.494 102 R N 0.737 121.261 120.500 0.040 0.000 2.673 102 R HA 0.551 4.891 4.340 0.000 0.000 0.281 102 R C -1.264 175.091 176.300 0.091 0.000 0.991 102 R CA -0.659 55.480 56.100 0.065 0.000 0.896 102 R CB 2.069 32.397 30.300 0.046 0.000 1.201 102 R HN 0.090 nan 8.270 nan 0.000 0.457 103 I N 2.547 123.203 120.570 0.143 0.000 2.531 103 I HA 0.231 4.401 4.170 0.000 0.000 0.283 103 I C -0.756 175.501 176.117 0.234 0.000 1.083 103 I CA -0.570 60.833 61.300 0.172 0.000 1.071 103 I CB 2.048 40.133 38.000 0.142 0.000 1.210 103 I HN 0.300 nan 8.210 nan 0.000 0.450 104 D N 4.816 125.336 120.400 0.200 0.000 2.442 104 D HA 0.324 4.964 4.640 0.000 0.000 0.254 104 D C 0.365 176.785 176.300 0.199 0.000 1.069 104 D CA -0.326 53.793 54.000 0.199 0.000 1.017 104 D CB 0.803 41.685 40.800 0.137 0.000 1.172 104 D HN 0.445 nan 8.370 nan 0.000 0.561 105 N N -0.666 118.139 118.700 0.176 0.000 2.677 105 N HA -0.175 4.565 4.740 0.000 0.000 0.249 105 N C 0.395 175.967 175.510 0.103 0.000 1.073 105 N CA 0.505 53.636 53.050 0.136 0.000 0.737 105 N CB -0.921 37.634 38.487 0.113 0.000 0.999 105 N HN 0.163 nan 8.380 nan 0.000 0.543 106 V N -1.533 118.454 119.914 0.121 0.000 3.155 106 V HA 0.145 4.265 4.120 0.000 0.000 0.225 106 V C 0.959 177.084 176.094 0.050 0.000 1.462 106 V CA 0.103 62.424 62.300 0.034 0.000 1.270 106 V CB 0.381 32.204 31.823 0.000 0.000 1.112 106 V HN 0.117 nan 8.190 nan 0.000 0.479 107 L N 0.792 122.066 121.223 0.085 0.000 2.453 107 L HA 0.491 4.831 4.340 0.000 0.000 0.261 107 L C -0.463 176.465 176.870 0.097 0.000 1.179 107 L CA -0.226 54.598 54.840 -0.027 0.000 0.813 107 L CB 1.014 42.855 42.059 -0.363 0.000 1.110 107 L HN -0.057 nan 8.230 nan 0.000 0.466 108 V N 0.389 120.329 119.914 0.044 0.000 2.555 108 V HA 0.189 4.309 4.120 0.000 0.000 0.302 108 V C -0.248 175.986 176.094 0.234 0.000 1.038 108 V CA -0.773 61.639 62.300 0.187 0.000 0.887 108 V CB 1.936 33.822 31.823 0.104 0.000 0.991 108 V HN 0.889 nan 8.190 nan 0.000 0.434 109 C N 7.425 127.006 119.300 0.468 0.000 2.629 109 C HA 0.284 4.744 4.460 0.000 0.000 0.410 109 C C -0.634 174.461 174.990 0.175 0.000 1.339 109 C CA -0.936 58.336 59.018 0.422 0.000 1.810 109 C CB 0.433 28.363 27.740 0.318 0.000 2.549 109 C HN 0.823 nan 8.230 nan 0.000 0.589 110 P HA -0.053 nan 4.420 nan 0.000 0.226 110 P C -0.031 177.169 177.300 -0.167 0.000 1.153 110 P CA 0.861 63.745 63.100 -0.359 0.000 0.777 110 P CB -0.169 31.006 31.700 -0.876 0.000 0.794 111 N N 0.163 118.863 118.700 0.000 0.000 2.399 111 N HA -0.004 4.736 4.740 0.000 0.000 0.259 111 N C 0.994 176.661 175.510 0.262 0.000 1.160 111 N CA 0.205 53.371 53.050 0.194 0.000 0.946 111 N CB 0.131 38.815 38.487 0.329 0.000 1.156 111 N HN -0.097 nan 8.380 nan 0.000 0.489 112 S N 2.596 118.396 115.700 0.166 0.000 2.469 112 S HA -0.133 4.337 4.470 0.000 0.000 0.238 112 S C 1.259 175.977 174.600 0.197 0.000 0.998 112 S CA 0.716 59.005 58.200 0.149 0.000 0.957 112 S CB -0.192 63.029 63.200 0.036 0.000 0.764 112 S HN 0.628 nan 8.310 nan 0.000 0.514 113 N N 0.394 119.188 118.700 0.158 0.000 2.280 113 N HA 0.139 4.879 4.740 0.000 0.000 0.192 113 N C 0.008 175.571 175.510 0.089 0.000 1.109 113 N CA -0.227 52.890 53.050 0.112 0.000 0.855 113 N CB 0.096 38.632 38.487 0.081 0.000 0.974 113 N HN 0.535 nan 8.380 nan 0.000 0.482 114 C N 0.254 119.606 119.300 0.088 0.000 2.637 114 C HA 0.187 4.647 4.460 0.000 0.000 0.418 114 C C 2.168 177.077 174.990 -0.136 0.000 1.319 114 C CA -0.715 58.278 59.018 -0.043 0.000 1.949 114 C CB -1.065 26.602 27.740 -0.122 0.000 2.639 114 C HN 0.485 nan 8.230 nan 0.000 0.594 115 I N 4.751 125.244 120.570 -0.129 0.000 2.567 115 I HA -0.095 4.075 4.170 0.000 0.000 0.257 115 I C 2.497 178.446 176.117 -0.281 0.000 1.184 115 I CA 2.157 63.360 61.300 -0.162 0.000 1.451 115 I CB -0.056 37.858 38.000 -0.144 0.000 1.089 115 I HN 0.916 nan 8.210 nan 0.000 0.441 116 S N -1.346 114.099 115.700 -0.425 0.000 2.469 116 S HA -0.213 4.257 4.470 0.000 0.000 0.238 116 S C 1.860 176.306 174.600 -0.258 0.000 0.998 116 S CA 1.146 59.067 58.200 -0.464 0.000 0.957 116 S CB -0.981 61.969 63.200 -0.417 0.000 0.764 116 S HN 0.650 nan 8.310 nan 0.000 0.514 117 H N 1.362 120.391 119.070 -0.068 0.000 2.307 117 H HA 0.257 4.813 4.556 -0.000 0.000 0.303 117 H C 2.433 177.737 175.328 -0.041 0.000 1.073 117 H CA 1.158 57.185 56.048 -0.035 0.000 1.338 117 H CB -0.169 29.584 29.762 -0.015 0.000 1.389 117 H HN 0.591 nan 8.280 nan 0.000 0.503 118 A N 0.571 123.434 122.820 0.072 0.000 2.218 118 A HA 0.021 4.341 4.320 0.000 0.000 0.209 118 A C 0.565 178.141 177.584 -0.013 0.000 1.168 118 A CA 0.141 52.193 52.037 0.026 0.000 0.804 118 A CB 0.304 19.315 19.000 0.018 0.000 0.834 118 A HN 0.182 nan 8.150 nan 0.000 0.482 119 E N 0.600 120.770 120.200 -0.051 0.000 2.280 119 E HA 0.305 4.655 4.350 0.000 0.000 0.264 119 E C -2.434 174.126 176.600 -0.066 0.000 1.064 119 E CA -2.153 54.201 56.400 -0.076 0.000 0.900 119 E CB 0.294 29.912 29.700 -0.137 0.000 1.123 119 E HN 0.102 nan 8.360 nan 0.000 0.418 120 P HA 0.116 nan 4.420 nan 0.000 0.219 120 P C -0.605 176.676 177.300 -0.032 0.000 1.832 120 P CA -0.128 62.954 63.100 -0.031 0.000 1.014 120 P CB -0.140 31.549 31.700 -0.018 0.000 1.939 121 V N -1.848 118.037 119.914 -0.048 0.000 3.078 121 V HA 0.636 4.756 4.120 0.000 0.000 0.311 121 V C -0.172 175.942 176.094 0.033 0.000 1.138 121 V CA -1.011 61.278 62.300 -0.019 0.000 1.007 121 V CB 1.847 33.599 31.823 -0.117 0.000 1.045 121 V HN 0.078 nan 8.190 nan 0.000 0.432 122 S N 2.209 117.971 115.700 0.104 0.000 2.537 122 S HA 0.554 5.024 4.470 0.000 0.000 0.275 122 S C 0.449 175.170 174.600 0.201 0.000 1.272 122 S CA -0.060 58.216 58.200 0.126 0.000 1.050 122 S CB 1.132 64.400 63.200 0.112 0.000 0.961 122 S HN 1.419 nan 8.310 nan 0.000 0.496 123 S N 2.309 118.126 115.700 0.196 0.000 2.580 123 S HA 0.498 4.968 4.470 0.000 0.000 0.266 123 S C 0.046 174.759 174.600 0.188 0.000 1.354 123 S CA -0.544 57.801 58.200 0.242 0.000 1.008 123 S CB 0.881 64.299 63.200 0.363 0.000 0.898 123 S HN 0.621 nan 8.310 nan 0.000 0.555 124 S N 0.817 116.506 115.700 -0.018 0.000 2.584 124 S HA 0.638 5.108 4.470 0.000 0.000 0.280 124 S C -1.900 172.488 174.600 -0.354 0.000 1.162 124 S CA -0.781 57.387 58.200 -0.053 0.000 0.951 124 S CB 0.103 63.218 63.200 -0.143 0.000 1.108 124 S HN 0.586 nan 8.310 nan 0.000 0.464 125 F N 2.002 121.969 119.950 0.028 0.000 2.588 125 F HA 0.822 5.349 4.527 -0.000 0.000 0.314 125 F C 0.464 176.272 175.800 0.014 0.000 1.069 125 F CA -0.695 57.324 58.000 0.032 0.000 0.931 125 F CB 1.923 40.967 39.000 0.072 0.000 1.260 125 F HN 0.706 nan 8.300 nan 0.000 0.465 126 A N 1.288 124.211 122.820 0.172 0.000 2.304 126 A HA 0.801 5.121 4.320 0.000 0.000 0.301 126 A C -1.072 176.579 177.584 0.112 0.000 1.132 126 A CA -0.577 51.516 52.037 0.093 0.000 0.819 126 A CB 0.765 19.788 19.000 0.039 0.000 1.094 126 A HN 0.545 nan 8.150 nan 0.000 0.492 127 V N 2.382 122.336 119.914 0.067 0.000 2.555 127 V HA 0.628 4.748 4.120 0.000 0.000 0.302 127 V C -0.035 176.073 176.094 0.023 0.000 1.038 127 V CA -0.598 61.730 62.300 0.046 0.000 0.887 127 V CB 1.446 33.283 31.823 0.022 0.000 0.991 127 V HN 0.942 nan 8.190 nan 0.000 0.434 128 R N 2.378 122.890 120.500 0.020 0.000 2.533 128 R HA 0.507 4.847 4.340 0.000 0.000 0.288 128 R C -1.165 175.136 176.300 0.002 0.000 1.039 128 R CA -1.018 55.087 56.100 0.009 0.000 0.909 128 R CB 2.539 32.848 30.300 0.014 0.000 1.195 128 R HN 0.598 nan 8.270 nan 0.000 0.438 129 K N 2.146 122.540 120.400 -0.009 0.000 2.118 129 K HA 0.470 4.790 4.320 0.000 0.000 0.264 129 K C -0.592 176.006 176.600 -0.003 0.000 1.000 129 K CA -0.274 56.003 56.287 -0.016 0.000 0.929 129 K CB 1.011 33.495 32.500 -0.027 0.000 1.021 129 K HN 0.504 nan 8.250 nan 0.000 0.463 130 R N 1.379 121.880 120.500 0.002 0.000 2.764 130 R HA 0.550 4.890 4.340 0.000 0.000 0.276 130 R C -1.632 174.677 176.300 0.016 0.000 1.021 130 R CA -0.121 55.985 56.100 0.010 0.000 0.870 130 R CB 0.544 30.854 30.300 0.017 0.000 1.293 130 R HN 0.710 nan 8.270 nan 0.000 0.469 131 A N 2.541 125.371 122.820 0.016 0.000 2.563 131 A HA 0.124 4.444 4.320 0.000 0.000 0.256 131 A C -0.165 177.437 177.584 0.031 0.000 1.056 131 A CA 1.044 53.092 52.037 0.019 0.000 0.775 131 A CB -0.709 18.300 19.000 0.015 0.000 0.973 131 A HN 0.758 nan 8.150 nan 0.000 0.516 132 N N 0.390 119.110 118.700 0.034 0.000 2.681 132 N HA -0.233 4.507 4.740 0.000 0.000 0.250 132 N C -0.366 175.201 175.510 0.096 0.000 1.133 132 N CA 1.990 55.072 53.050 0.053 0.000 0.732 132 N CB -0.941 37.570 38.487 0.041 0.000 1.107 132 N HN 1.022 nan 8.380 nan 0.000 0.559 133 D N -1.185 119.276 120.400 0.102 0.000 2.706 133 D HA 0.383 5.023 4.640 0.000 0.000 0.227 133 D C -1.380 175.000 176.300 0.134 0.000 1.233 133 D CA -0.625 53.485 54.000 0.183 0.000 0.768 133 D CB 0.910 41.786 40.800 0.127 0.000 1.490 133 D HN -0.074 nan 8.370 nan 0.000 0.458 134 I N 1.795 122.503 120.570 0.229 0.000 2.377 134 I HA 0.648 4.818 4.170 0.000 0.000 0.293 134 I C 0.145 176.356 176.117 0.158 0.000 0.987 134 I CA -0.805 60.540 61.300 0.075 0.000 1.185 134 I CB 0.904 38.807 38.000 -0.161 0.000 1.341 134 I HN 0.595 nan 8.210 nan 0.000 0.455 135 A N 7.928 130.801 122.820 0.089 0.000 2.276 135 A HA 0.763 5.083 4.320 0.000 0.000 0.316 135 A C -0.606 177.042 177.584 0.106 0.000 1.229 135 A CA -0.494 51.600 52.037 0.096 0.000 0.851 135 A CB 0.610 19.644 19.000 0.057 0.000 1.165 135 A HN 0.688 nan 8.150 nan 0.000 0.513 136 L N 2.439 123.758 121.223 0.160 0.000 2.305 136 L HA 0.494 4.834 4.340 0.000 0.000 0.284 136 L C 0.104 177.181 176.870 0.344 0.000 1.013 136 L CA -0.469 54.510 54.840 0.233 0.000 0.819 136 L CB 1.756 43.906 42.059 0.152 0.000 1.227 136 L HN 0.746 nan 8.230 nan 0.000 0.417 137 K N 2.535 123.108 120.400 0.289 0.000 2.235 137 K HA 0.348 4.668 4.320 0.000 0.000 0.266 137 K C -0.717 175.949 176.600 0.109 0.000 0.980 137 K CA -0.520 55.871 56.287 0.174 0.000 0.849 137 K CB 1.520 34.044 32.500 0.040 0.000 1.098 137 K HN 0.631 nan 8.250 nan 0.000 0.445 138 C N 5.150 124.460 119.300 0.015 0.000 2.648 138 C HA 0.082 4.542 4.460 0.000 0.000 0.419 138 C C 1.829 176.622 174.990 -0.327 0.000 1.352 138 C CA -0.090 58.696 59.018 -0.386 0.000 1.816 138 C CB -0.263 27.387 27.740 -0.149 0.000 2.598 138 C HN 1.101 nan 8.230 nan 0.000 0.598 139 K N 3.280 123.378 120.400 -0.503 0.000 2.147 139 K HA -0.139 4.181 4.320 0.000 0.000 0.205 139 K C 0.743 177.028 176.600 -0.526 0.000 1.049 139 K CA 2.026 58.004 56.287 -0.516 0.000 0.936 139 K CB -0.112 31.962 32.500 -0.711 0.000 0.722 139 K HN 0.877 nan 8.250 nan 0.000 0.446 140 Y N 0.418 120.610 120.300 -0.180 0.000 2.186 140 Y HA -0.106 4.444 4.550 -0.000 0.000 0.286 140 Y C 2.820 178.667 175.900 -0.088 0.000 1.109 140 Y CA 0.968 58.993 58.100 -0.125 0.000 1.099 140 Y CB -0.887 37.488 38.460 -0.141 0.000 1.030 140 Y HN 0.326 nan 8.280 nan 0.000 0.495 141 C N -0.215 119.141 119.300 0.094 0.000 2.456 141 C HA 0.101 4.561 4.460 0.000 0.000 0.279 141 C C 1.003 176.005 174.990 0.020 0.000 1.427 141 C CA 0.269 59.324 59.018 0.061 0.000 1.778 141 C CB -1.258 26.537 27.740 0.092 0.000 1.842 141 C HN 0.701 nan 8.230 nan 0.000 0.531 142 E N -0.830 119.360 120.200 -0.017 0.000 3.070 142 E HA -0.193 4.157 4.350 0.000 0.000 0.285 142 E C -0.435 176.128 176.600 -0.061 0.000 0.972 142 E CA 0.703 57.075 56.400 -0.047 0.000 0.915 142 E CB -0.969 28.705 29.700 -0.043 0.000 1.466 142 E HN 0.616 nan 8.360 nan 0.000 0.432 143 K N 1.104 121.472 120.400 -0.053 0.000 2.144 143 K HA 0.378 4.698 4.320 0.000 0.000 0.270 143 K C -0.208 176.150 176.600 -0.404 0.000 1.005 143 K CA -0.169 55.989 56.287 -0.216 0.000 0.932 143 K CB 1.125 33.544 32.500 -0.135 0.000 1.021 143 K HN 0.148 nan 8.250 nan 0.000 0.462 144 E N 1.801 121.625 120.200 -0.626 0.000 2.195 144 E HA 0.513 4.863 4.350 0.000 0.000 0.271 144 E C -1.157 174.968 176.600 -0.792 0.000 0.923 144 E CA -0.562 55.552 56.400 -0.477 0.000 0.790 144 E CB 0.694 30.274 29.700 -0.200 0.000 1.155 144 E HN 0.316 nan 8.360 nan 0.000 0.402 145 F N 0.498 120.504 119.950 0.095 0.000 2.664 145 F HA 0.341 4.868 4.527 0.000 0.000 0.317 145 F C 0.161 175.989 175.800 0.048 0.000 1.108 145 F CA -1.005 57.033 58.000 0.063 0.000 0.957 145 F CB 1.678 40.716 39.000 0.064 0.000 1.365 145 F HN 0.279 nan 8.300 nan 0.000 0.475 146 S N 0.230 116.070 115.700 0.233 0.000 2.586 146 S HA 0.141 4.611 4.470 0.000 0.000 0.274 146 S C 1.174 175.814 174.600 0.067 0.000 1.281 146 S CA -0.489 57.783 58.200 0.119 0.000 1.035 146 S CB 0.337 63.557 63.200 0.034 0.000 0.962 146 S HN 0.810 nan 8.310 nan 0.000 0.512 147 H N 4.096 123.176 119.070 0.018 0.000 2.489 147 H HA -0.012 4.544 4.556 -0.000 0.000 0.293 147 H C 0.939 176.248 175.328 -0.032 0.000 1.066 147 H CA 1.365 57.392 56.048 -0.034 0.000 1.305 147 H CB -0.473 29.252 29.762 -0.062 0.000 1.386 147 H HN 0.575 nan 8.280 nan 0.000 0.551 148 N N 0.835 119.133 118.700 -0.670 0.000 2.459 148 N HA -0.050 4.690 4.740 0.000 0.000 0.181 148 N C 1.892 177.290 175.510 -0.188 0.000 1.046 148 N CA 0.863 53.650 53.050 -0.438 0.000 0.904 148 N CB 0.294 38.540 38.487 -0.402 0.000 0.964 148 N HN 0.288 nan 8.380 nan 0.000 0.444 149 V N 0.021 119.858 119.914 -0.129 0.000 2.575 149 V HA -0.020 4.100 4.120 0.000 0.000 0.242 149 V C 2.345 178.363 176.094 -0.128 0.000 1.045 149 V CA 0.600 62.846 62.300 -0.090 0.000 1.065 149 V CB -0.209 31.598 31.823 -0.027 0.000 0.717 149 V HN -0.037 nan 8.190 nan 0.000 0.467 150 V N 0.300 120.137 119.914 -0.128 0.000 2.407 150 V HA -0.165 3.955 4.120 0.000 0.000 0.248 150 V C 2.005 178.026 176.094 -0.122 0.000 1.055 150 V CA 1.634 63.831 62.300 -0.173 0.000 1.049 150 V CB -0.508 31.186 31.823 -0.216 0.000 0.662 150 V HN 0.453 nan 8.190 nan 0.000 0.455 151 L N 0.178 121.355 121.223 -0.076 0.000 2.627 151 L HA 0.271 4.611 4.340 0.000 0.000 0.232 151 L C 1.178 178.034 176.870 -0.024 0.000 1.150 151 L CA 0.268 55.096 54.840 -0.020 0.000 0.917 151 L CB -0.248 41.833 42.059 0.036 0.000 1.104 151 L HN 0.277 nan 8.230 nan 0.000 0.445 152 A N 0.606 123.393 122.820 -0.055 0.000 3.215 152 A HA 0.326 4.646 4.320 0.000 0.000 0.320 152 A C 0.065 177.616 177.584 -0.055 0.000 1.084 152 A CA -0.702 51.306 52.037 -0.047 0.000 0.969 152 A CB -0.587 18.380 19.000 -0.054 0.000 1.064 152 A HN 0.420 nan 8.150 nan 0.000 0.513 153 N N 0.000 118.671 118.700 -0.048 0.000 1.763 153 N HA 0.000 4.740 4.740 0.000 0.000 0.220 153 N CA 0.000 53.018 53.050 -0.053 0.000 0.885 153 N CB 0.000 38.458 38.487 -0.049 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667