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 3m4o_1_H DATA FIRST_RESID 2 DATA SEQUENCE SNTLFDDIFQ VSEVDPGRYN KVCRIEAAST TQDQCKLTLD INVELFPVAA DATA SEQUENCE QDSLTVTIAS SLXXXXXXXX XXXXTRSWRP PQAGDRSLAD DYDYVMYGTA DATA SEQUENCE YKFEEVSKDL IAVYYSFGGL LMRLEGNYRN LNNLKQENAY LLIRR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.606 174.600 0.011 0.000 1.055 2 S CA 0.000 58.206 58.200 0.010 0.000 1.107 2 S CB 0.000 63.209 63.200 0.015 0.000 0.593 3 N N -0.006 118.699 118.700 0.007 0.000 4.844 3 N HA 0.184 4.924 4.740 0.000 0.000 0.209 3 N C -0.814 174.710 175.510 0.024 0.000 1.196 3 N CA -0.006 53.053 53.050 0.015 0.000 0.770 3 N CB -0.074 38.428 38.487 0.025 0.000 1.559 3 N HN 0.161 nan 8.380 nan 0.000 0.471 4 T N 1.035 115.609 114.554 0.034 0.000 2.701 4 T HA 0.382 4.732 4.350 0.000 0.000 0.303 4 T C 0.993 175.746 174.700 0.089 0.000 1.030 4 T CA -0.033 62.100 62.100 0.055 0.000 1.010 4 T CB 0.287 69.186 68.868 0.051 0.000 1.007 4 T HN 0.417 nan 8.240 nan 0.000 0.532 5 L N -0.892 120.413 121.223 0.136 0.000 3.699 5 L HA 0.470 4.810 4.340 0.000 0.000 0.344 5 L C -0.576 176.481 176.870 0.311 0.000 1.196 5 L CA -0.066 54.887 54.840 0.188 0.000 1.202 5 L CB 0.702 42.870 42.059 0.181 0.000 1.592 5 L HN 0.631 nan 8.230 nan 0.000 0.631 6 F N -0.377 119.646 119.950 0.121 0.000 2.769 6 F HA 0.575 5.102 4.527 0.000 0.000 0.313 6 F C -2.402 173.492 175.800 0.156 0.000 1.146 6 F CA -0.738 57.358 58.000 0.161 0.000 0.934 6 F CB 1.434 40.538 39.000 0.175 0.000 1.283 6 F HN -0.227 nan 8.300 nan 0.000 0.443 7 D N 2.539 122.177 120.400 -1.270 0.000 2.886 7 D HA 0.478 5.119 4.640 0.000 0.000 0.216 7 D C -2.234 173.518 176.300 -0.913 0.000 1.256 7 D CA 0.194 53.708 54.000 -0.811 0.000 0.844 7 D CB 2.253 42.870 40.800 -0.304 0.000 1.669 7 D HN 0.699 nan 8.370 nan 0.000 0.513 8 D N 1.456 121.602 120.400 -0.423 0.000 2.842 8 D HA 0.273 4.913 4.640 0.000 0.000 0.248 8 D C -0.908 175.406 176.300 0.022 0.000 1.140 8 D CA -0.376 53.517 54.000 -0.180 0.000 0.728 8 D CB 1.463 42.171 40.800 -0.152 0.000 1.595 8 D HN 0.308 nan 8.370 nan 0.000 0.450 9 I N 2.312 122.834 120.570 -0.080 0.000 2.428 9 I HA 0.357 4.527 4.170 0.000 0.000 0.289 9 I C -0.101 175.936 176.117 -0.133 0.000 1.019 9 I CA -0.178 61.127 61.300 0.008 0.000 1.351 9 I CB 0.537 38.528 38.000 -0.014 0.000 1.412 9 I HN 0.159 nan 8.210 nan 0.000 0.513 10 F N 3.063 123.061 119.950 0.081 0.000 2.593 10 F HA 0.456 4.983 4.527 0.000 0.000 0.320 10 F C -0.092 175.746 175.800 0.064 0.000 1.060 10 F CA -0.739 57.312 58.000 0.084 0.000 0.940 10 F CB 1.773 40.833 39.000 0.101 0.000 1.268 10 F HN 0.282 nan 8.300 nan 0.000 0.475 11 Q N 1.633 121.588 119.800 0.257 0.000 2.320 11 Q HA 0.559 4.899 4.340 0.000 0.000 0.268 11 Q C -1.954 174.133 176.000 0.146 0.000 1.023 11 Q CA -0.534 55.361 55.803 0.153 0.000 0.744 11 Q CB 1.630 30.424 28.738 0.092 0.000 1.246 11 Q HN 0.476 nan 8.270 nan 0.000 0.462 12 V N 3.960 123.941 119.914 0.112 0.000 2.470 12 V HA 0.210 4.330 4.120 0.000 0.000 0.276 12 V C 0.677 176.807 176.094 0.059 0.000 1.040 12 V CA 0.646 62.995 62.300 0.081 0.000 1.008 12 V CB 0.962 32.817 31.823 0.055 0.000 0.990 12 V HN 0.984 nan 8.190 nan 0.000 0.477 13 S N 2.413 118.147 115.700 0.057 0.000 2.578 13 S HA 0.404 4.874 4.470 0.000 0.000 0.231 13 S C 0.131 174.751 174.600 0.034 0.000 0.994 13 S CA -0.434 57.792 58.200 0.044 0.000 0.956 13 S CB 0.208 63.437 63.200 0.048 0.000 0.870 13 S HN 0.774 nan 8.310 nan 0.000 0.494 14 E N 0.172 120.391 120.200 0.031 0.000 2.381 14 E HA 0.405 4.755 4.350 0.000 0.000 0.286 14 E C -2.160 174.454 176.600 0.022 0.000 0.960 14 E CA -0.415 56.000 56.400 0.025 0.000 0.793 14 E CB 2.798 32.514 29.700 0.027 0.000 1.225 14 E HN 0.085 nan 8.360 nan 0.000 0.420 15 V N 2.235 122.160 119.914 0.018 0.000 2.581 15 V HA 0.412 4.532 4.120 0.000 0.000 0.303 15 V C -1.332 174.779 176.094 0.028 0.000 1.041 15 V CA -0.297 62.015 62.300 0.019 0.000 0.907 15 V CB 2.006 33.834 31.823 0.008 0.000 0.994 15 V HN 0.669 nan 8.190 nan 0.000 0.442 16 D N 6.103 126.528 120.400 0.041 0.000 2.389 16 D HA 0.497 5.137 4.640 0.000 0.000 0.256 16 D C -2.583 173.762 176.300 0.076 0.000 1.239 16 D CA -1.363 52.667 54.000 0.051 0.000 0.925 16 D CB 2.088 42.922 40.800 0.055 0.000 1.145 16 D HN 0.311 nan 8.370 nan 0.000 0.542 17 P HA 0.245 nan 4.420 nan 0.000 0.214 17 P C 0.596 177.924 177.300 0.045 0.000 1.826 17 P CA -0.443 62.706 63.100 0.083 0.000 0.977 17 P CB 0.284 32.017 31.700 0.055 0.000 1.930 18 G N 2.532 111.360 108.800 0.047 0.000 2.662 18 G HA2 -0.120 3.840 3.960 0.000 0.000 0.285 18 G HA3 -0.120 3.840 3.960 0.000 0.000 0.285 18 G C 0.570 175.311 174.900 -0.266 0.000 0.672 18 G CA -0.398 44.663 45.100 -0.066 0.000 2.098 18 G HN 0.240 nan 8.290 nan 0.000 0.538 19 R N -0.315 120.074 120.500 -0.185 0.000 3.038 19 R HA -0.193 4.147 4.340 0.000 0.000 0.242 19 R C -0.969 175.123 176.300 -0.346 0.000 0.866 19 R CA 1.112 57.082 56.100 -0.218 0.000 0.601 19 R CB -1.817 28.355 30.300 -0.213 0.000 1.107 19 R HN 0.725 nan 8.270 nan 0.000 0.492 20 Y N -1.216 119.089 120.300 0.009 0.000 2.553 20 Y HA 0.301 4.851 4.550 0.000 0.000 0.347 20 Y C 1.227 177.135 175.900 0.013 0.000 1.019 20 Y CA -1.139 56.968 58.100 0.012 0.000 1.032 20 Y CB 1.676 40.146 38.460 0.017 0.000 1.284 20 Y HN -0.076 nan 8.280 nan 0.000 0.466 21 N N 0.400 119.216 118.700 0.194 0.000 2.482 21 N HA 0.041 4.781 4.740 0.000 0.000 0.179 21 N C 0.785 176.347 175.510 0.086 0.000 1.039 21 N CA 0.645 53.759 53.050 0.107 0.000 0.884 21 N CB 0.296 38.828 38.487 0.075 0.000 1.113 21 N HN 0.570 nan 8.380 nan 0.000 0.440 22 K N 0.516 120.963 120.400 0.078 0.000 2.356 22 K HA 0.222 4.542 4.320 0.000 0.000 0.195 22 K C 0.033 176.648 176.600 0.024 0.000 1.037 22 K CA 0.227 56.538 56.287 0.039 0.000 1.014 22 K CB 1.162 33.672 32.500 0.016 0.000 0.815 22 K HN -0.100 nan 8.250 nan 0.000 0.507 23 V N 0.411 120.330 119.914 0.007 0.000 2.864 23 V HA 0.309 4.429 4.120 0.000 0.000 0.314 23 V C -0.600 175.534 176.094 0.066 0.000 1.073 23 V CA -0.903 61.381 62.300 -0.026 0.000 0.956 23 V CB 2.217 33.896 31.823 -0.240 0.000 1.023 23 V HN 0.095 nan 8.190 nan 0.000 0.435 24 C N 2.498 121.839 119.300 0.068 0.000 2.898 24 C HA 0.646 5.106 4.460 0.000 0.000 0.304 24 C C -0.146 174.891 174.990 0.078 0.000 1.237 24 C CA -0.900 58.172 59.018 0.089 0.000 1.529 24 C CB 2.119 29.896 27.740 0.061 0.000 2.021 24 C HN 0.982 nan 8.230 nan 0.000 0.474 25 R N 1.974 122.526 120.500 0.087 0.000 2.294 25 R HA 0.716 5.056 4.340 0.000 0.000 0.319 25 R C -1.299 175.030 176.300 0.048 0.000 0.984 25 R CA -0.323 55.820 56.100 0.072 0.000 0.861 25 R CB 0.538 30.889 30.300 0.084 0.000 1.104 25 R HN 0.593 nan 8.270 nan 0.000 0.451 26 I N 3.247 123.838 120.570 0.035 0.000 2.354 26 I HA 0.220 4.391 4.170 0.000 0.000 0.292 26 I C -0.708 175.420 176.117 0.017 0.000 0.989 26 I CA -0.494 60.817 61.300 0.019 0.000 1.188 26 I CB 1.731 39.730 38.000 -0.001 0.000 1.342 26 I HN 0.618 nan 8.210 nan 0.000 0.457 27 E N 5.696 125.911 120.200 0.025 0.000 2.256 27 E HA 0.747 5.097 4.350 0.000 0.000 0.243 27 E C -1.282 175.347 176.600 0.049 0.000 0.925 27 E CA -0.335 56.084 56.400 0.032 0.000 0.748 27 E CB 0.841 30.562 29.700 0.035 0.000 1.206 27 E HN 0.634 nan 8.360 nan 0.000 0.428 28 A N 2.392 125.248 122.820 0.060 0.000 2.384 28 A HA 0.949 5.270 4.320 0.000 0.000 0.312 28 A C -0.760 176.949 177.584 0.209 0.000 1.113 28 A CA -0.284 51.826 52.037 0.122 0.000 0.779 28 A CB 1.583 20.655 19.000 0.121 0.000 1.307 28 A HN 0.607 nan 8.150 nan 0.000 0.436 29 A N -0.076 122.901 122.820 0.262 0.000 2.350 29 A HA 0.791 5.111 4.320 0.000 0.000 0.318 29 A C 0.109 177.865 177.584 0.287 0.000 1.132 29 A CA -0.172 52.027 52.037 0.271 0.000 0.811 29 A CB 1.130 20.210 19.000 0.133 0.000 1.313 29 A HN 1.542 nan 8.150 nan 0.000 0.454 30 S N 0.412 116.141 115.700 0.049 0.000 2.475 30 S HA 0.488 4.958 4.470 0.000 0.000 0.281 30 S C 0.215 174.709 174.600 -0.177 0.000 1.198 30 S CA -0.148 57.821 58.200 -0.385 0.000 1.063 30 S CB -0.087 62.835 63.200 -0.463 0.000 0.972 30 S HN 0.975 nan 8.310 nan 0.000 0.486 31 T N 3.982 118.428 114.554 -0.181 0.000 2.799 31 T HA 0.497 4.847 4.350 0.000 0.000 0.296 31 T C 0.848 175.480 174.700 -0.114 0.000 0.947 31 T CA 0.015 62.056 62.100 -0.099 0.000 1.141 31 T CB 0.499 69.328 68.868 -0.065 0.000 0.891 31 T HN 0.878 nan 8.240 nan 0.000 0.533 32 T N 1.023 115.535 114.554 -0.070 0.000 13.793 32 T HA -0.173 4.177 4.350 0.000 0.000 0.411 32 T C -0.358 174.325 174.700 -0.028 0.000 1.500 32 T CA -0.359 61.706 62.100 -0.058 0.000 2.445 32 T CB -0.988 67.830 68.868 -0.082 0.000 2.676 32 T HN 0.714 nan 8.240 nan 0.000 0.254 33 Q N 2.522 122.315 119.800 -0.012 0.000 2.390 33 Q HA 0.329 4.669 4.340 0.000 0.000 0.249 33 Q C -0.339 175.691 176.000 0.049 0.000 0.996 33 Q CA -0.157 55.673 55.803 0.045 0.000 0.899 33 Q CB 0.873 29.693 28.738 0.137 0.000 1.216 33 Q HN 0.554 nan 8.270 nan 0.000 0.465 34 D N 1.734 122.157 120.400 0.039 0.000 2.371 34 D HA -0.104 4.536 4.640 0.000 0.000 0.234 34 D C 0.966 177.293 176.300 0.046 0.000 1.049 34 D CA 0.627 54.649 54.000 0.037 0.000 0.907 34 D CB 0.454 41.270 40.800 0.026 0.000 0.891 34 D HN 0.621 nan 8.370 nan 0.000 0.531 35 Q N -0.109 119.728 119.800 0.061 0.000 2.204 35 Q HA 0.164 4.504 4.340 0.000 0.000 0.209 35 Q C 0.085 176.118 176.000 0.056 0.000 0.861 35 Q CA -0.230 55.606 55.803 0.054 0.000 0.971 35 Q CB 0.290 29.062 28.738 0.057 0.000 1.095 35 Q HN 0.037 nan 8.270 nan 0.000 0.486 36 C N 1.748 121.095 119.300 0.078 0.000 2.482 36 C HA 0.767 5.227 4.460 0.000 0.000 0.317 36 C C -1.221 173.864 174.990 0.158 0.000 1.197 36 C CA -0.347 58.738 59.018 0.112 0.000 1.432 36 C CB 1.413 29.249 27.740 0.159 0.000 2.062 36 C HN 0.689 nan 8.230 nan 0.000 0.471 37 K N 4.153 124.655 120.400 0.169 0.000 2.522 37 K HA 0.845 5.165 4.320 0.000 0.000 0.275 37 K C -2.253 174.429 176.600 0.136 0.000 1.006 37 K CA -0.763 55.646 56.287 0.203 0.000 0.890 37 K CB 1.734 34.301 32.500 0.112 0.000 1.475 37 K HN 0.546 nan 8.250 nan 0.000 0.441 38 L N 0.140 121.404 121.223 0.068 0.000 2.371 38 L HA 0.621 4.961 4.340 0.000 0.000 0.262 38 L C -1.566 175.272 176.870 -0.052 0.000 1.006 38 L CA 0.145 54.927 54.840 -0.097 0.000 0.818 38 L CB 2.574 44.400 42.059 -0.388 0.000 1.354 38 L HN 0.856 nan 8.230 nan 0.000 0.415 39 T N 4.864 119.386 114.554 -0.052 0.000 3.031 39 T HA 0.687 5.037 4.350 0.000 0.000 0.305 39 T C -1.612 173.099 174.700 0.017 0.000 0.985 39 T CA -0.251 61.846 62.100 -0.004 0.000 1.008 39 T CB 1.177 70.058 68.868 0.022 0.000 1.005 39 T HN 0.555 nan 8.240 nan 0.000 0.444 40 L N 2.555 123.795 121.223 0.028 0.000 2.505 40 L HA 0.559 4.899 4.340 0.000 0.000 0.259 40 L C -1.693 175.219 176.870 0.071 0.000 0.952 40 L CA -0.434 54.445 54.840 0.065 0.000 0.840 40 L CB 2.217 44.294 42.059 0.031 0.000 1.358 40 L HN 0.517 nan 8.230 nan 0.000 0.409 41 D N 5.675 126.141 120.400 0.110 0.000 2.274 41 D HA 0.391 5.031 4.640 0.000 0.000 0.239 41 D C -0.526 175.845 176.300 0.117 0.000 1.104 41 D CA -0.043 54.013 54.000 0.094 0.000 0.840 41 D CB 1.931 42.778 40.800 0.078 0.000 1.100 41 D HN 0.258 nan 8.370 nan 0.000 0.477 42 I N 2.487 123.114 120.570 0.095 0.000 2.382 42 I HA 0.052 4.222 4.170 0.000 0.000 0.286 42 I C 0.598 176.832 176.117 0.195 0.000 1.002 42 I CA -0.621 60.757 61.300 0.130 0.000 1.135 42 I CB 1.295 39.290 38.000 -0.008 0.000 1.288 42 I HN 0.234 nan 8.210 nan 0.000 0.448 43 N N 6.416 125.323 118.700 0.345 0.000 2.484 43 N HA -0.024 4.716 4.740 0.000 0.000 0.295 43 N C 0.905 176.555 175.510 0.233 0.000 1.240 43 N CA 0.194 53.381 53.050 0.227 0.000 1.085 43 N CB 0.668 39.246 38.487 0.151 0.000 1.465 43 N HN 0.405 nan 8.380 nan 0.000 0.496 44 V N 2.199 122.192 119.914 0.132 0.000 3.241 44 V HA -0.112 4.008 4.120 0.000 0.000 0.269 44 V C 2.105 178.237 176.094 0.063 0.000 1.151 44 V CA 1.141 63.487 62.300 0.077 0.000 1.158 44 V CB -0.483 31.358 31.823 0.030 0.000 0.764 44 V HN 0.618 nan 8.190 nan 0.000 0.508 45 E N -0.411 119.834 120.200 0.075 0.000 2.299 45 E HA -0.019 4.331 4.350 0.000 0.000 0.193 45 E C 2.039 178.683 176.600 0.075 0.000 0.998 45 E CA 0.381 56.815 56.400 0.057 0.000 0.851 45 E CB 0.226 29.952 29.700 0.044 0.000 0.795 45 E HN 0.556 nan 8.360 nan 0.000 0.492 46 L N -0.491 120.802 121.223 0.117 0.000 2.116 46 L HA 0.062 4.402 4.340 0.000 0.000 0.200 46 L C 0.697 177.724 176.870 0.262 0.000 1.084 46 L CA 0.409 55.337 54.840 0.146 0.000 0.766 46 L CB 0.169 42.284 42.059 0.093 0.000 0.930 46 L HN 0.060 nan 8.230 nan 0.000 0.453 47 F N 2.020 122.096 119.950 0.211 0.000 2.434 47 F HA 0.462 4.989 4.527 0.000 0.000 0.367 47 F C -2.514 173.357 175.800 0.118 0.000 1.093 47 F CA -3.066 55.066 58.000 0.219 0.000 1.085 47 F CB 0.662 39.943 39.000 0.468 0.000 1.322 47 F HN -0.224 nan 8.300 nan 0.000 0.452 48 P HA 0.091 nan 4.420 nan 0.000 0.267 48 P C -0.942 176.011 177.300 -0.580 0.000 1.205 48 P CA 0.093 62.997 63.100 -0.326 0.000 0.765 48 P CB 1.129 32.708 31.700 -0.203 0.000 0.828 49 V N 3.766 123.472 119.914 -0.346 0.000 2.347 49 V HA 0.551 4.671 4.120 0.000 0.000 0.280 49 V C 0.491 176.502 176.094 -0.139 0.000 1.021 49 V CA -0.568 61.572 62.300 -0.267 0.000 0.847 49 V CB 1.044 32.782 31.823 -0.141 0.000 0.990 49 V HN 0.635 nan 8.190 nan 0.000 0.444 50 A N 4.407 127.157 122.820 -0.117 0.000 2.264 50 A HA 0.906 5.226 4.320 0.000 0.000 0.304 50 A C 0.604 178.170 177.584 -0.031 0.000 1.100 50 A CA 0.078 52.078 52.037 -0.061 0.000 0.839 50 A CB 0.884 19.852 19.000 -0.054 0.000 1.121 50 A HN 1.199 nan 8.150 nan 0.000 0.496 51 A N -0.380 122.432 122.820 -0.013 0.000 2.325 51 A HA 0.414 4.734 4.320 0.000 0.000 0.260 51 A C 0.880 178.469 177.584 0.008 0.000 1.133 51 A CA 0.495 52.534 52.037 0.003 0.000 0.801 51 A CB -0.177 18.827 19.000 0.007 0.000 1.092 51 A HN 1.157 nan 8.150 nan 0.000 0.504 52 Q N -1.279 118.532 119.800 0.019 0.000 2.315 52 Q HA -0.216 4.124 4.340 0.000 0.000 0.221 52 Q C -0.524 175.491 176.000 0.025 0.000 0.780 52 Q CA 1.762 57.577 55.803 0.022 0.000 1.357 52 Q CB -1.598 27.149 28.738 0.015 0.000 1.766 52 Q HN 0.863 nan 8.270 nan 0.000 0.613 53 D N -0.117 120.299 120.400 0.026 0.000 2.354 53 D HA 0.393 5.034 4.640 0.000 0.000 0.247 53 D C -0.044 176.293 176.300 0.062 0.000 1.138 53 D CA 0.031 54.051 54.000 0.034 0.000 0.958 53 D CB 0.775 41.586 40.800 0.019 0.000 1.144 53 D HN 0.099 nan 8.370 nan 0.000 0.458 54 S N 0.286 116.031 115.700 0.075 0.000 2.561 54 S HA 0.721 5.191 4.470 0.000 0.000 0.303 54 S C -0.592 174.086 174.600 0.129 0.000 1.110 54 S CA -0.980 57.281 58.200 0.102 0.000 1.034 54 S CB 0.769 64.015 63.200 0.078 0.000 1.010 54 S HN 0.298 nan 8.310 nan 0.000 0.482 55 L N 1.489 122.815 121.223 0.173 0.000 2.370 55 L HA 0.676 5.016 4.340 0.000 0.000 0.266 55 L C -0.481 176.522 176.870 0.221 0.000 1.002 55 L CA -0.947 54.008 54.840 0.192 0.000 0.818 55 L CB 2.127 44.300 42.059 0.190 0.000 1.325 55 L HN 0.520 nan 8.230 nan 0.000 0.418 56 T N 1.601 116.270 114.554 0.192 0.000 2.743 56 T HA 0.505 4.855 4.350 0.000 0.000 0.292 56 T C -0.108 174.739 174.700 0.244 0.000 0.972 56 T CA -0.399 61.827 62.100 0.210 0.000 0.967 56 T CB 1.564 70.519 68.868 0.146 0.000 0.926 56 T HN 0.230 nan 8.240 nan 0.000 0.459 57 V N 4.041 124.137 119.914 0.303 0.000 2.547 57 V HA 0.678 4.799 4.120 0.000 0.000 0.299 57 V C 0.288 176.525 176.094 0.239 0.000 1.040 57 V CA -0.509 61.948 62.300 0.261 0.000 0.913 57 V CB 2.048 34.044 31.823 0.288 0.000 0.992 57 V HN 1.029 nan 8.190 nan 0.000 0.449 58 T N 3.891 118.540 114.554 0.158 0.000 2.838 58 T HA 0.619 4.970 4.350 0.000 0.000 0.292 58 T C 0.267 175.094 174.700 0.212 0.000 1.113 58 T CA -0.489 61.687 62.100 0.127 0.000 1.008 58 T CB 2.088 70.956 68.868 -0.000 0.000 1.259 58 T HN 0.267 nan 8.240 nan 0.000 0.520 59 I N -0.145 120.568 120.570 0.238 0.000 4.083 59 I HA 0.543 4.713 4.170 0.000 0.000 0.240 59 I C 1.406 177.584 176.117 0.102 0.000 1.088 59 I CA 0.693 62.105 61.300 0.187 0.000 1.651 59 I CB -1.338 36.821 38.000 0.265 0.000 1.573 59 I HN 0.937 nan 8.210 nan 0.000 0.451 60 A N 1.506 124.387 122.820 0.102 0.000 6.365 60 A HA -0.127 4.193 4.320 0.000 0.000 0.240 60 A C 0.484 178.113 177.584 0.075 0.000 2.238 60 A CA 1.096 53.159 52.037 0.043 0.000 0.699 60 A CB -1.704 17.265 19.000 -0.052 0.000 0.959 60 A HN 1.318 nan 8.150 nan 0.000 0.362 61 S N -3.035 112.665 115.700 0.001 0.000 3.595 61 S HA 0.563 5.033 4.470 0.000 0.000 0.122 61 S C -0.004 174.581 174.600 -0.024 0.000 0.849 61 S CA 0.923 59.196 58.200 0.121 0.000 0.827 61 S CB -0.746 62.551 63.200 0.162 0.000 1.236 61 S HN 2.589 nan 8.310 nan 0.000 0.681 62 S N 1.210 116.688 115.700 -0.370 0.000 4.274 62 S HA 0.671 5.141 4.470 0.000 0.000 0.171 62 S C -0.186 174.210 174.600 -0.340 0.000 1.154 62 S CA -0.595 57.461 58.200 -0.241 0.000 1.145 62 S CB 0.113 63.228 63.200 -0.142 0.000 1.986 62 S HN 0.379 nan 8.310 nan 0.000 0.795 77 R N 2.019 122.543 120.500 0.040 0.000 2.465 77 R HA 0.089 4.429 4.340 0.000 0.000 0.273 77 R C 0.979 177.308 176.300 0.047 0.000 0.952 77 R CA 0.581 56.702 56.100 0.034 0.000 1.103 77 R CB 0.157 30.470 30.300 0.022 0.000 0.861 77 R HN 0.832 nan 8.270 nan 0.000 0.425 78 S N 3.210 118.937 115.700 0.044 0.000 3.074 78 S HA -0.174 4.296 4.470 0.000 0.000 0.359 78 S C -0.139 174.519 174.600 0.097 0.000 1.207 78 S CA -0.413 57.828 58.200 0.068 0.000 1.061 78 S CB 0.151 63.376 63.200 0.042 0.000 0.769 78 S HN 0.496 nan 8.310 nan 0.000 0.512 79 W N 5.608 126.877 121.300 -0.053 0.000 2.435 79 W HA 0.139 4.799 4.660 -0.000 0.000 0.337 79 W C 0.729 177.225 176.519 -0.038 0.000 1.300 79 W CA -0.305 57.006 57.345 -0.057 0.000 1.298 79 W CB 0.256 29.672 29.460 -0.074 0.000 1.217 79 W HN 0.672 nan 8.180 nan 0.000 0.565 80 R N 7.016 127.148 120.500 -0.613 0.000 2.457 80 R HA 0.315 4.655 4.340 0.000 0.000 0.284 80 R C -1.755 173.848 176.300 -1.161 0.000 1.024 80 R CA -1.560 54.167 56.100 -0.623 0.000 1.025 80 R CB 0.382 30.448 30.300 -0.391 0.000 1.063 80 R HN 0.257 nan 8.270 nan 0.000 0.493 81 P HA 0.074 nan 4.420 nan 0.000 0.285 81 P C -2.064 174.932 177.300 -0.508 0.000 1.282 81 P CA -0.748 61.945 63.100 -0.679 0.000 0.778 81 P CB -0.256 31.268 31.700 -0.294 0.000 1.222 82 P HA -0.077 nan 4.420 nan 0.000 0.330 82 P C 0.584 177.798 177.300 -0.144 0.000 1.436 82 P CA 0.163 63.163 63.100 -0.167 0.000 0.845 82 P CB -0.092 31.562 31.700 -0.078 0.000 2.027 83 Q N -3.397 116.349 119.800 -0.090 0.000 2.411 83 Q HA -0.298 4.042 4.340 0.000 0.000 0.149 83 Q C 1.253 177.212 176.000 -0.068 0.000 0.722 83 Q CA 0.990 56.749 55.803 -0.073 0.000 1.279 83 Q CB -2.073 26.616 28.738 -0.083 0.000 1.189 83 Q HN 0.373 nan 8.270 nan 0.000 1.014 84 A N 0.025 122.794 122.820 -0.085 0.000 2.239 84 A HA 0.212 4.532 4.320 0.000 0.000 0.209 84 A C 1.692 179.254 177.584 -0.035 0.000 1.171 84 A CA 1.286 53.285 52.037 -0.063 0.000 0.768 84 A CB -0.490 18.462 19.000 -0.081 0.000 0.790 84 A HN 0.586 nan 8.150 nan 0.000 0.478 85 G N -1.058 107.722 108.800 -0.034 0.000 2.708 85 G HA2 -0.014 3.946 3.960 0.000 0.000 0.210 85 G HA3 -0.014 3.946 3.960 0.000 0.000 0.210 85 G C 0.468 175.359 174.900 -0.015 0.000 1.141 85 G CA 0.890 45.980 45.100 -0.017 0.000 0.788 85 G HN 0.395 nan 8.290 nan 0.000 0.531 86 D N -0.478 119.909 120.400 -0.022 0.000 2.945 86 D HA 0.250 4.890 4.640 0.000 0.000 0.366 86 D C 0.292 176.580 176.300 -0.020 0.000 1.352 86 D CA -0.344 53.645 54.000 -0.018 0.000 0.810 86 D CB 0.060 40.848 40.800 -0.020 0.000 1.170 86 D HN 0.124 nan 8.370 nan 0.000 0.461 87 R N -0.436 120.053 120.500 -0.017 0.000 2.707 87 R HA 0.404 4.744 4.340 0.000 0.000 0.272 87 R C -0.247 176.049 176.300 -0.007 0.000 1.011 87 R CA -0.794 55.296 56.100 -0.016 0.000 0.893 87 R CB 1.802 32.086 30.300 -0.026 0.000 1.233 87 R HN 0.124 nan 8.270 nan 0.000 0.464 88 S N 1.594 117.291 115.700 -0.004 0.000 2.603 88 S HA 0.579 5.049 4.470 0.000 0.000 0.268 88 S C -0.410 174.194 174.600 0.007 0.000 1.317 88 S CA -0.482 57.720 58.200 0.003 0.000 1.012 88 S CB 0.482 63.682 63.200 0.001 0.000 0.926 88 S HN 0.351 nan 8.310 nan 0.000 0.539 89 L N -0.638 120.595 121.223 0.017 0.000 2.710 89 L HA 0.634 4.974 4.340 0.000 0.000 0.262 89 L C 0.273 177.168 176.870 0.042 0.000 0.940 89 L CA -0.781 54.075 54.840 0.028 0.000 0.944 89 L CB 0.438 42.522 42.059 0.042 0.000 1.348 89 L HN 0.767 nan 8.230 nan 0.000 0.425 90 A N 0.860 123.694 122.820 0.024 0.000 2.121 90 A HA 0.126 4.447 4.320 0.000 0.000 0.204 90 A C 0.347 178.021 177.584 0.152 0.000 1.365 90 A CA 0.880 52.946 52.037 0.049 0.000 1.070 90 A CB -1.311 17.677 19.000 -0.020 0.000 0.756 90 A HN 0.780 nan 8.150 nan 0.000 0.521 91 D N -0.954 119.547 120.400 0.169 0.000 2.440 91 D HA 0.376 5.016 4.640 0.000 0.000 0.239 91 D C -1.033 175.381 176.300 0.189 0.000 1.084 91 D CA -0.740 53.441 54.000 0.302 0.000 0.843 91 D CB 1.007 41.921 40.800 0.190 0.000 1.097 91 D HN 0.127 nan 8.370 nan 0.000 0.531 92 D N 1.673 122.141 120.400 0.113 0.000 2.462 92 D HA 0.119 4.759 4.640 0.000 0.000 0.221 92 D C -0.502 175.661 176.300 -0.228 0.000 1.173 92 D CA -0.133 53.790 54.000 -0.128 0.000 0.831 92 D CB -0.121 40.529 40.800 -0.249 0.000 1.001 92 D HN 0.362 nan 8.370 nan 0.000 0.499 93 Y N 0.362 120.653 120.300 -0.014 0.000 2.568 93 Y HA 0.312 4.862 4.550 0.000 0.000 0.327 93 Y C 1.074 176.945 175.900 -0.047 0.000 1.163 93 Y CA -1.032 57.047 58.100 -0.036 0.000 1.219 93 Y CB 1.156 39.590 38.460 -0.042 0.000 1.308 93 Y HN -0.289 nan 8.280 nan 0.000 0.503 94 D N -0.604 119.839 120.400 0.072 0.000 2.201 94 D HA -0.059 4.581 4.640 0.000 0.000 0.209 94 D C -0.656 175.617 176.300 -0.045 0.000 0.961 94 D CA 1.249 55.238 54.000 -0.018 0.000 0.861 94 D CB 0.151 40.889 40.800 -0.102 0.000 0.997 94 D HN 0.489 nan 8.370 nan 0.000 0.486 95 Y N 0.620 120.730 120.300 -0.317 0.000 2.373 95 Y HA 0.476 5.026 4.550 0.000 0.000 0.336 95 Y C -1.632 174.117 175.900 -0.252 0.000 0.979 95 Y CA -0.772 57.132 58.100 -0.325 0.000 1.080 95 Y CB 1.502 39.577 38.460 -0.641 0.000 1.190 95 Y HN -0.353 nan 8.280 nan 0.000 0.446 96 V N 7.138 126.949 119.914 -0.171 0.000 2.841 96 V HA 0.551 4.671 4.120 0.000 0.000 0.310 96 V C -0.606 175.326 176.094 -0.270 0.000 1.090 96 V CA -0.808 61.399 62.300 -0.154 0.000 0.930 96 V CB 2.084 33.852 31.823 -0.092 0.000 1.014 96 V HN 0.853 nan 8.190 nan 0.000 0.425 97 M N 3.672 123.076 119.600 -0.327 0.000 2.550 97 M HA 0.559 5.039 4.480 0.000 0.000 0.292 97 M C -1.752 174.289 176.300 -0.431 0.000 1.221 97 M CA -0.651 54.365 55.300 -0.473 0.000 0.873 97 M CB 2.976 35.093 32.600 -0.805 0.000 1.727 97 M HN 0.738 nan 8.290 nan 0.000 0.459 98 Y N 0.187 120.249 120.300 -0.397 0.000 2.364 98 Y HA 0.791 5.341 4.550 0.000 0.000 0.340 98 Y C -0.416 175.548 175.900 0.108 0.000 0.975 98 Y CA -0.073 57.793 58.100 -0.390 0.000 1.089 98 Y CB 1.860 39.928 38.460 -0.654 0.000 1.192 98 Y HN 0.776 nan 8.280 nan 0.000 0.454 99 G N 2.196 110.790 108.800 -0.344 0.000 2.749 99 G HA2 0.541 4.501 3.960 0.000 0.000 0.300 99 G HA3 0.541 4.501 3.960 0.000 0.000 0.300 99 G C -1.573 173.042 174.900 -0.476 0.000 1.352 99 G CA -0.953 43.964 45.100 -0.306 0.000 0.789 99 G HN 0.509 nan 8.290 nan 0.000 0.509 100 T N 0.109 114.507 114.554 -0.260 0.000 2.887 100 T HA 0.686 5.036 4.350 0.000 0.000 0.288 100 T C 0.031 174.797 174.700 0.111 0.000 1.021 100 T CA 0.078 62.132 62.100 -0.077 0.000 1.000 100 T CB 1.625 70.473 68.868 -0.032 0.000 1.034 100 T HN 1.005 nan 8.240 nan 0.000 0.467 101 A N 1.811 124.738 122.820 0.179 0.000 2.309 101 A HA 0.645 4.965 4.320 0.000 0.000 0.298 101 A C 0.098 177.672 177.584 -0.017 0.000 1.165 101 A CA -0.495 51.551 52.037 0.016 0.000 0.821 101 A CB 0.092 19.099 19.000 0.010 0.000 1.102 101 A HN 1.082 nan 8.150 nan 0.000 0.500 102 Y N 0.529 120.627 120.300 -0.337 0.000 2.701 102 Y HA 0.519 5.069 4.550 0.000 0.000 0.275 102 Y C 0.510 176.255 175.900 -0.258 0.000 1.133 102 Y CA -0.454 57.511 58.100 -0.224 0.000 1.241 102 Y CB 0.381 38.740 38.460 -0.169 0.000 1.389 102 Y HN 0.334 nan 8.280 nan 0.000 0.486 103 K N 1.082 121.090 120.400 -0.653 0.000 2.375 103 K HA 0.424 4.744 4.320 0.000 0.000 0.249 103 K C -2.206 174.009 176.600 -0.642 0.000 0.942 103 K CA -0.785 55.277 56.287 -0.376 0.000 0.806 103 K CB 2.345 34.757 32.500 -0.146 0.000 1.227 103 K HN 0.123 nan 8.250 nan 0.000 0.430 104 F N 1.067 120.977 119.950 -0.067 0.000 2.499 104 F HA 0.339 4.866 4.527 0.000 0.000 0.333 104 F C 0.388 176.139 175.800 -0.082 0.000 1.138 104 F CA -0.693 57.225 58.000 -0.136 0.000 0.945 104 F CB 1.833 40.758 39.000 -0.125 0.000 1.181 104 F HN 0.325 nan 8.300 nan 0.000 0.435 105 E N 2.428 122.633 120.200 0.009 0.000 2.187 105 E HA 0.231 4.581 4.350 0.000 0.000 0.268 105 E C -0.809 175.783 176.600 -0.013 0.000 0.896 105 E CA -0.718 55.694 56.400 0.020 0.000 0.766 105 E CB 1.211 30.941 29.700 0.050 0.000 1.142 105 E HN 0.454 nan 8.360 nan 0.000 0.408 106 E N 3.087 123.289 120.200 0.003 0.000 2.217 106 E HA 0.094 4.444 4.350 0.000 0.000 0.279 106 E C -0.207 176.387 176.600 -0.011 0.000 1.068 106 E CA -0.036 56.359 56.400 -0.009 0.000 0.882 106 E CB 1.420 31.119 29.700 -0.002 0.000 1.039 106 E HN 0.301 nan 8.360 nan 0.000 0.418 107 V N 2.825 122.725 119.914 -0.023 0.000 3.063 107 V HA -0.006 4.114 4.120 0.000 0.000 0.379 107 V C 0.635 176.721 176.094 -0.012 0.000 1.310 107 V CA 0.052 62.342 62.300 -0.017 0.000 1.333 107 V CB -1.483 30.324 31.823 -0.027 0.000 1.331 107 V HN 0.843 nan 8.190 nan 0.000 0.527 108 S N 0.499 116.194 115.700 -0.009 0.000 3.269 108 S HA -0.258 4.212 4.470 0.000 0.000 0.639 108 S C 0.271 174.866 174.600 -0.008 0.000 2.714 108 S CA 1.178 59.375 58.200 -0.006 0.000 2.894 108 S CB -0.551 62.647 63.200 -0.003 0.000 0.329 108 S HN 0.915 nan 8.310 nan 0.000 1.793 109 K N -0.548 119.849 120.400 -0.004 0.000 1.399 109 K HA -0.210 4.110 4.320 0.000 0.000 0.733 109 K C 0.304 176.901 176.600 -0.004 0.000 1.997 109 K CA 1.816 58.102 56.287 -0.002 0.000 1.105 109 K CB -1.797 30.702 32.500 -0.002 0.000 2.031 109 K HN 2.253 nan 8.250 nan 0.000 0.456 110 D N -0.418 119.979 120.400 -0.004 0.000 3.018 110 D HA -0.232 4.408 4.640 0.000 0.000 0.224 110 D C -0.684 175.612 176.300 -0.007 0.000 1.185 110 D CA 2.132 56.132 54.000 -0.000 0.000 0.858 110 D CB -0.899 39.907 40.800 0.010 0.000 1.112 110 D HN 0.365 nan 8.370 nan 0.000 0.415 111 L N -0.715 120.497 121.223 -0.019 0.000 2.455 111 L HA 0.722 5.062 4.340 0.000 0.000 0.264 111 L C -0.803 176.035 176.870 -0.053 0.000 0.968 111 L CA -1.103 53.716 54.840 -0.035 0.000 0.827 111 L CB 1.767 43.810 42.059 -0.026 0.000 1.317 111 L HN 0.086 nan 8.230 nan 0.000 0.407 112 I N 2.222 122.741 120.570 -0.084 0.000 2.752 112 I HA 0.702 4.872 4.170 0.000 0.000 0.295 112 I C -0.830 175.186 176.117 -0.168 0.000 1.219 112 I CA -0.186 61.051 61.300 -0.104 0.000 1.030 112 I CB 2.352 40.300 38.000 -0.088 0.000 1.259 112 I HN 0.591 nan 8.210 nan 0.000 0.423 113 A N 4.789 127.477 122.820 -0.220 0.000 2.414 113 A HA 0.923 5.243 4.320 0.000 0.000 0.306 113 A C -1.064 176.179 177.584 -0.570 0.000 1.054 113 A CA -0.657 51.148 52.037 -0.387 0.000 0.724 113 A CB 1.775 20.523 19.000 -0.420 0.000 1.267 113 A HN 0.720 nan 8.150 nan 0.000 0.418 114 V N -0.988 118.488 119.914 -0.729 0.000 2.919 114 V HA 0.848 4.968 4.120 0.000 0.000 0.316 114 V C -1.221 174.110 176.094 -1.272 0.000 1.077 114 V CA -0.961 60.766 62.300 -0.954 0.000 0.977 114 V CB 1.378 32.738 31.823 -0.773 0.000 1.039 114 V HN 0.764 nan 8.190 nan 0.000 0.441 115 Y N 1.559 121.194 120.300 -1.108 0.000 2.338 115 Y HA 0.698 5.248 4.550 0.000 0.000 0.333 115 Y C -0.802 174.404 175.900 -1.156 0.000 0.968 115 Y CA -0.494 56.926 58.100 -1.132 0.000 1.123 115 Y CB 2.101 39.662 38.460 -1.498 0.000 1.165 115 Y HN 0.666 nan 8.280 nan 0.000 0.452 116 Y N 1.125 121.257 120.300 -0.280 0.000 2.409 116 Y HA 0.464 5.014 4.550 0.000 0.000 0.343 116 Y C -0.025 175.723 175.900 -0.253 0.000 0.973 116 Y CA -1.010 56.887 58.100 -0.338 0.000 1.064 116 Y CB 2.378 40.451 38.460 -0.644 0.000 1.207 116 Y HN 0.439 nan 8.280 nan 0.000 0.452 117 S N 4.026 119.643 115.700 -0.138 0.000 2.594 117 S HA 0.456 4.926 4.470 0.000 0.000 0.322 117 S C -1.119 173.223 174.600 -0.430 0.000 1.085 117 S CA -0.659 57.372 58.200 -0.282 0.000 1.116 117 S CB -0.255 62.775 63.200 -0.284 0.000 0.979 117 S HN 0.541 nan 8.310 nan 0.000 0.465 118 F N 3.607 123.549 119.950 -0.014 0.000 2.573 118 F HA 0.371 4.898 4.527 0.000 0.000 0.349 118 F C 1.642 177.402 175.800 -0.066 0.000 1.213 118 F CA -0.295 57.663 58.000 -0.070 0.000 1.300 118 F CB 0.044 39.001 39.000 -0.072 0.000 1.661 118 F HN 0.851 nan 8.300 nan 0.000 0.616 119 G N 0.986 109.792 108.800 0.011 0.000 2.366 119 G HA2 -0.006 3.954 3.960 0.000 0.000 0.299 119 G HA3 -0.006 3.954 3.960 0.000 0.000 0.299 119 G C 1.060 175.937 174.900 -0.039 0.000 1.020 119 G CA 0.450 45.534 45.100 -0.026 0.000 1.026 119 G HN 1.387 nan 8.290 nan 0.000 0.512 120 G N -1.684 107.078 108.800 -0.063 0.000 2.307 120 G HA2 -0.181 3.779 3.960 0.000 0.000 0.210 120 G HA3 -0.181 3.779 3.960 0.000 0.000 0.210 120 G C 0.478 175.360 174.900 -0.029 0.000 1.005 120 G CA 0.010 45.069 45.100 -0.068 0.000 0.634 120 G HN 1.250 nan 8.290 nan 0.000 0.496 121 L N 2.574 123.818 121.223 0.035 0.000 2.325 121 L HA 0.518 4.858 4.340 0.000 0.000 0.284 121 L C 0.805 177.768 176.870 0.154 0.000 1.089 121 L CA -0.272 54.629 54.840 0.102 0.000 0.836 121 L CB 0.564 42.724 42.059 0.168 0.000 1.184 121 L HN 0.152 nan 8.230 nan 0.000 0.444 122 L N 3.784 125.072 121.223 0.108 0.000 2.416 122 L HA 0.647 4.987 4.340 0.000 0.000 0.263 122 L C -0.092 176.870 176.870 0.153 0.000 1.065 122 L CA -0.513 54.392 54.840 0.108 0.000 0.798 122 L CB 1.587 43.722 42.059 0.127 0.000 1.267 122 L HN 0.601 nan 8.230 nan 0.000 0.467 123 M N 1.182 120.863 119.600 0.135 0.000 2.378 123 M HA 0.417 4.897 4.480 0.000 0.000 0.289 123 M C -1.516 174.787 176.300 0.004 0.000 1.136 123 M CA -0.515 54.853 55.300 0.114 0.000 0.917 123 M CB 2.540 35.283 32.600 0.239 0.000 1.669 123 M HN 0.534 nan 8.290 nan 0.000 0.461 124 R N 4.026 124.502 120.500 -0.040 0.000 2.393 124 R HA 0.689 5.029 4.340 0.000 0.000 0.315 124 R C -2.226 173.941 176.300 -0.221 0.000 0.952 124 R CA -0.642 55.346 56.100 -0.186 0.000 0.842 124 R CB 1.552 31.825 30.300 -0.045 0.000 1.163 124 R HN 0.672 nan 8.270 nan 0.000 0.450 125 L N 3.064 124.079 121.223 -0.347 0.000 2.410 125 L HA 0.480 4.820 4.340 0.000 0.000 0.270 125 L C -1.121 175.578 176.870 -0.285 0.000 0.983 125 L CA -0.391 54.283 54.840 -0.278 0.000 0.822 125 L CB 1.965 43.836 42.059 -0.315 0.000 1.285 125 L HN 0.717 nan 8.230 nan 0.000 0.409 126 E N 2.479 122.575 120.200 -0.173 0.000 2.256 126 E HA 0.731 5.081 4.350 0.000 0.000 0.268 126 E C -0.721 175.807 176.600 -0.120 0.000 0.877 126 E CA -0.215 56.096 56.400 -0.147 0.000 0.757 126 E CB 1.840 31.489 29.700 -0.085 0.000 1.183 126 E HN 0.834 nan 8.360 nan 0.000 0.418 127 G N 2.709 111.413 108.800 -0.160 0.000 2.539 127 G HA2 0.036 3.996 3.960 0.000 0.000 0.138 127 G HA3 0.036 3.996 3.960 0.000 0.000 0.138 127 G C -0.350 174.444 174.900 -0.176 0.000 1.148 127 G CA 0.151 45.142 45.100 -0.183 0.000 1.057 127 G HN 0.494 nan 8.290 nan 0.000 0.511 128 N N -2.403 116.142 118.700 -0.258 0.000 2.065 128 N HA 0.039 4.779 4.740 0.000 0.000 0.266 128 N C 1.683 177.131 175.510 -0.103 0.000 1.109 128 N CA 0.899 53.870 53.050 -0.130 0.000 0.763 128 N CB -0.129 38.355 38.487 -0.005 0.000 1.660 128 N HN 0.506 nan 8.380 nan 0.000 0.603 129 Y N 0.800 121.130 120.300 0.050 0.000 2.403 129 Y HA 0.171 4.721 4.550 0.000 0.000 0.291 129 Y C 0.834 176.778 175.900 0.074 0.000 1.143 129 Y CA 0.665 58.801 58.100 0.060 0.000 1.257 129 Y CB -0.575 37.928 38.460 0.072 0.000 0.984 129 Y HN -0.135 nan 8.280 nan 0.000 0.550 130 R N 1.414 121.809 120.500 -0.175 0.000 2.823 130 R HA 0.063 4.403 4.340 0.000 0.000 0.250 130 R C 0.795 177.073 176.300 -0.037 0.000 1.332 130 R CA 0.017 56.086 56.100 -0.052 0.000 1.259 130 R CB -0.625 29.575 30.300 -0.167 0.000 1.225 130 R HN 0.405 nan 8.270 nan 0.000 0.545 131 N N 1.231 119.924 118.700 -0.012 0.000 2.063 131 N HA -0.082 4.658 4.740 0.000 0.000 0.192 131 N C 1.283 176.794 175.510 0.002 0.000 1.071 131 N CA 1.210 54.252 53.050 -0.013 0.000 0.858 131 N CB -0.201 38.286 38.487 0.000 0.000 1.050 131 N HN 0.210 nan 8.380 nan 0.000 0.434 132 L N 0.869 122.106 121.223 0.024 0.000 2.786 132 L HA 0.079 4.419 4.340 0.000 0.000 0.250 132 L C 1.009 177.907 176.870 0.047 0.000 1.151 132 L CA 0.468 55.324 54.840 0.026 0.000 0.910 132 L CB -0.483 41.596 42.059 0.033 0.000 1.082 132 L HN 0.141 nan 8.230 nan 0.000 0.433 133 N N -0.441 118.297 118.700 0.062 0.000 2.168 133 N HA 0.035 4.775 4.740 0.000 0.000 0.216 133 N C 0.110 175.687 175.510 0.112 0.000 1.259 133 N CA 0.215 53.326 53.050 0.102 0.000 0.902 133 N CB 0.671 39.252 38.487 0.157 0.000 1.079 133 N HN 0.173 nan 8.380 nan 0.000 0.507 134 N N 1.240 119.992 118.700 0.087 0.000 2.723 134 N HA 0.263 5.003 4.740 0.000 0.000 0.290 134 N C -0.358 175.230 175.510 0.130 0.000 1.882 134 N CA -0.141 52.985 53.050 0.127 0.000 0.851 134 N CB 0.524 39.074 38.487 0.105 0.000 1.234 134 N HN 0.119 nan 8.380 nan 0.000 0.491 135 L N 0.670 121.948 121.223 0.093 0.000 2.484 135 L HA -0.146 4.194 4.340 0.000 0.000 0.297 135 L C 1.034 177.923 176.870 0.032 0.000 1.292 135 L CA 0.556 55.411 54.840 0.025 0.000 0.827 135 L CB 0.568 42.651 42.059 0.041 0.000 1.077 135 L HN 0.169 nan 8.230 nan 0.000 0.560 136 K N 0.880 121.187 120.400 -0.155 0.000 2.836 136 K HA 0.076 4.396 4.320 0.000 0.000 0.236 136 K C -0.243 176.482 176.600 0.209 0.000 1.015 136 K CA 0.155 56.302 56.287 -0.234 0.000 1.194 136 K CB -0.183 32.061 32.500 -0.427 0.000 1.002 136 K HN 0.314 nan 8.250 nan 0.000 0.479 137 Q N -0.032 119.924 119.800 0.260 0.000 2.204 137 Q HA 0.138 4.478 4.340 0.000 0.000 0.254 137 Q C 0.590 176.692 176.000 0.171 0.000 0.981 137 Q CA -0.534 55.376 55.803 0.177 0.000 0.897 137 Q CB 1.069 29.892 28.738 0.143 0.000 1.273 137 Q HN 0.087 nan 8.270 nan 0.000 0.464 138 E N 0.500 120.772 120.200 0.121 0.000 2.152 138 E HA -0.039 4.311 4.350 0.000 0.000 0.192 138 E C -0.243 176.373 176.600 0.027 0.000 0.983 138 E CA 0.538 56.989 56.400 0.085 0.000 0.818 138 E CB 0.137 29.901 29.700 0.106 0.000 0.758 138 E HN 0.545 nan 8.360 nan 0.000 0.467 139 N N 0.359 119.109 118.700 0.084 0.000 2.453 139 N HA 0.221 4.961 4.740 0.000 0.000 0.253 139 N C -0.393 175.093 175.510 -0.040 0.000 1.252 139 N CA 0.571 53.671 53.050 0.083 0.000 0.917 139 N CB 0.969 39.571 38.487 0.192 0.000 1.117 139 N HN -0.029 nan 8.380 nan 0.000 0.442 140 A N 2.056 124.794 122.820 -0.137 0.000 1.481 140 A HA 0.187 4.507 4.320 0.000 0.000 0.235 140 A C -1.765 175.732 177.584 -0.145 0.000 0.954 140 A CA -0.733 51.221 52.037 -0.138 0.000 0.760 140 A CB -0.675 18.084 19.000 -0.401 0.000 0.729 140 A HN 0.515 nan 8.150 nan 0.000 0.325 141 Y N 0.931 121.172 120.300 -0.098 0.000 2.392 141 Y HA 0.781 5.331 4.550 0.000 0.000 0.323 141 Y C 0.327 176.127 175.900 -0.167 0.000 1.291 141 Y CA -1.001 57.050 58.100 -0.081 0.000 1.345 141 Y CB 1.460 39.911 38.460 -0.014 0.000 1.320 141 Y HN 0.928 nan 8.280 nan 0.000 0.518 142 L N 2.277 123.414 121.223 -0.142 0.000 2.476 142 L HA 0.642 4.982 4.340 0.000 0.000 0.269 142 L C -2.250 174.491 176.870 -0.215 0.000 0.965 142 L CA -0.637 54.084 54.840 -0.198 0.000 0.845 142 L CB 1.241 43.087 42.059 -0.356 0.000 1.259 142 L HN 0.439 nan 8.230 nan 0.000 0.403 143 L N 6.434 127.512 121.223 -0.242 0.000 2.319 143 L HA 0.611 4.951 4.340 0.000 0.000 0.281 143 L C -0.509 176.163 176.870 -0.331 0.000 1.005 143 L CA -0.110 54.457 54.840 -0.455 0.000 0.828 143 L CB 1.598 43.045 42.059 -1.021 0.000 1.227 143 L HN 0.510 nan 8.230 nan 0.000 0.415 144 I N 3.969 124.453 120.570 -0.144 0.000 2.404 144 I HA 0.618 4.788 4.170 0.000 0.000 0.293 144 I C -0.153 175.984 176.117 0.034 0.000 0.992 144 I CA -0.714 60.553 61.300 -0.055 0.000 1.149 144 I CB 1.758 39.601 38.000 -0.262 0.000 1.315 144 I HN 0.707 nan 8.210 nan 0.000 0.446 145 R N 5.340 125.939 120.500 0.166 0.000 2.795 145 R HA 0.799 5.139 4.340 0.000 0.000 0.275 145 R C -0.753 175.595 176.300 0.079 0.000 0.981 145 R CA -0.739 55.408 56.100 0.078 0.000 0.917 145 R CB 1.868 32.182 30.300 0.023 0.000 1.202 145 R HN 0.671 nan 8.270 nan 0.000 0.469 146 R N 0.000 120.567 120.500 0.111 0.000 2.786 146 R HA 0.000 4.340 4.340 0.000 0.000 0.208 146 R CA 0.000 56.197 56.100 0.162 0.000 0.921 146 R CB 0.000 30.343 30.300 0.071 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535