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 3gtp_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 0.000 174.600 174.600 -0.001 0.000 1.055 2 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 2 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 3 N N 0.463 119.165 118.700 0.003 0.000 3.501 3 N HA 0.390 5.131 4.740 0.000 0.000 0.235 3 N C -1.051 174.473 175.510 0.022 0.000 1.442 3 N CA -0.314 52.741 53.050 0.010 0.000 0.872 3 N CB 0.696 39.194 38.487 0.019 0.000 1.414 3 N HN 0.405 nan 8.380 nan 0.000 0.485 4 T N 1.198 115.771 114.554 0.031 0.000 2.906 4 T HA 0.277 4.627 4.350 0.000 0.000 0.320 4 T C 1.056 175.805 174.700 0.082 0.000 1.088 4 T CA 0.229 62.360 62.100 0.052 0.000 1.120 4 T CB 0.246 69.143 68.868 0.048 0.000 1.000 4 T HN 0.399 nan 8.240 nan 0.000 0.550 5 L N 0.675 121.973 121.223 0.125 0.000 3.217 5 L HA 0.510 4.850 4.340 0.000 0.000 0.288 5 L C -0.439 176.607 176.870 0.294 0.000 1.202 5 L CA -0.111 54.833 54.840 0.172 0.000 1.027 5 L CB 0.561 42.717 42.059 0.161 0.000 1.427 5 L HN 0.669 nan 8.230 nan 0.000 0.600 6 F N -0.577 119.431 119.950 0.097 0.000 2.728 6 F HA 0.394 4.921 4.527 0.000 0.000 0.315 6 F C -2.417 173.461 175.800 0.131 0.000 1.096 6 F CA -0.962 57.116 58.000 0.131 0.000 0.997 6 F CB 1.015 40.098 39.000 0.138 0.000 1.252 6 F HN -0.235 nan 8.300 nan 0.000 0.458 7 D N 3.679 123.381 120.400 -1.162 0.000 2.857 7 D HA 0.456 5.096 4.640 0.000 0.000 0.227 7 D C -2.131 173.517 176.300 -1.087 0.000 1.192 7 D CA 0.166 53.632 54.000 -0.889 0.000 0.857 7 D CB 2.728 43.336 40.800 -0.320 0.000 1.645 7 D HN 0.741 nan 8.370 nan 0.000 0.482 8 D N 1.798 121.891 120.400 -0.512 0.000 2.694 8 D HA 0.319 4.960 4.640 0.000 0.000 0.260 8 D C -1.029 175.231 176.300 -0.067 0.000 1.250 8 D CA -0.391 53.463 54.000 -0.244 0.000 0.763 8 D CB 1.855 42.547 40.800 -0.180 0.000 1.311 8 D HN 0.324 nan 8.370 nan 0.000 0.420 9 I N 2.314 122.780 120.570 -0.173 0.000 2.330 9 I HA 0.328 4.498 4.170 0.000 0.000 0.289 9 I C -0.477 175.523 176.117 -0.196 0.000 1.001 9 I CA -0.482 60.777 61.300 -0.068 0.000 1.193 9 I CB 0.703 38.681 38.000 -0.036 0.000 1.345 9 I HN 0.116 nan 8.210 nan 0.000 0.461 10 F N 3.861 123.858 119.950 0.077 0.000 2.458 10 F HA 0.447 4.974 4.527 0.000 0.000 0.330 10 F C 0.295 176.128 175.800 0.056 0.000 1.082 10 F CA -0.688 57.358 58.000 0.076 0.000 0.995 10 F CB 1.633 40.684 39.000 0.086 0.000 1.170 10 F HN 0.339 nan 8.300 nan 0.000 0.478 11 Q N 2.144 122.089 119.800 0.241 0.000 2.368 11 Q HA 0.465 4.805 4.340 0.000 0.000 0.263 11 Q C -1.490 174.587 176.000 0.128 0.000 1.009 11 Q CA -0.584 55.303 55.803 0.140 0.000 0.818 11 Q CB 1.351 30.141 28.738 0.087 0.000 1.239 11 Q HN 0.502 nan 8.270 nan 0.000 0.464 12 V N 4.123 124.093 119.914 0.094 0.000 2.509 12 V HA 0.037 4.157 4.120 0.000 0.000 0.297 12 V C 1.033 177.155 176.094 0.047 0.000 1.014 12 V CA 1.234 63.570 62.300 0.059 0.000 1.127 12 V CB 0.318 32.161 31.823 0.033 0.000 0.925 12 V HN 1.013 nan 8.190 nan 0.000 0.480 13 S N 2.403 118.129 115.700 0.043 0.000 2.554 13 S HA 0.266 4.736 4.470 0.000 0.000 0.227 13 S C 0.339 174.953 174.600 0.025 0.000 1.050 13 S CA -0.099 58.122 58.200 0.036 0.000 0.927 13 S CB 0.413 63.639 63.200 0.044 0.000 0.859 13 S HN 0.775 nan 8.310 nan 0.000 0.494 14 E N 0.358 120.571 120.200 0.021 0.000 2.349 14 E HA 0.454 4.804 4.350 0.000 0.000 0.290 14 E C -2.101 174.506 176.600 0.010 0.000 0.901 14 E CA -0.523 55.886 56.400 0.015 0.000 0.800 14 E CB 2.359 32.070 29.700 0.019 0.000 1.303 14 E HN 0.126 nan 8.360 nan 0.000 0.397 15 V N 3.869 123.787 119.914 0.006 0.000 2.398 15 V HA 0.464 4.584 4.120 0.000 0.000 0.286 15 V C -1.269 174.832 176.094 0.011 0.000 1.026 15 V CA -0.274 62.028 62.300 0.003 0.000 0.868 15 V CB 1.686 33.504 31.823 -0.010 0.000 0.982 15 V HN 0.737 nan 8.190 nan 0.000 0.443 16 D N 7.878 128.291 120.400 0.021 0.000 2.446 16 D HA 0.506 5.146 4.640 0.000 0.000 0.251 16 D C -2.577 173.754 176.300 0.052 0.000 1.137 16 D CA -1.916 52.104 54.000 0.033 0.000 0.890 16 D CB 1.803 42.625 40.800 0.038 0.000 1.071 16 D HN 0.383 nan 8.370 nan 0.000 0.528 17 P HA 0.218 nan 4.420 nan 0.000 0.241 17 P C 0.510 177.841 177.300 0.051 0.000 1.760 17 P CA -0.324 62.812 63.100 0.059 0.000 1.081 17 P CB 0.281 32.002 31.700 0.036 0.000 1.975 18 G N 3.049 111.901 108.800 0.088 0.000 3.008 18 G HA2 -0.030 3.930 3.960 0.000 0.000 0.272 18 G HA3 -0.030 3.930 3.960 0.000 0.000 0.272 18 G C 0.490 175.314 174.900 -0.126 0.000 0.764 18 G CA -0.469 44.646 45.100 0.026 0.000 2.029 18 G HN 0.225 nan 8.290 nan 0.000 0.587 19 R N -0.530 119.891 120.500 -0.132 0.000 3.109 19 R HA -0.194 4.146 4.340 0.000 0.000 0.241 19 R C -0.872 175.202 176.300 -0.378 0.000 0.882 19 R CA 1.011 56.982 56.100 -0.216 0.000 0.604 19 R CB -1.866 28.292 30.300 -0.237 0.000 1.040 19 R HN 0.710 nan 8.270 nan 0.000 0.480 20 Y N -1.653 118.648 120.300 0.002 0.000 2.705 20 Y HA 0.369 4.919 4.550 0.000 0.000 0.332 20 Y C 1.402 177.305 175.900 0.006 0.000 1.157 20 Y CA -1.004 57.099 58.100 0.005 0.000 1.091 20 Y CB 1.384 39.848 38.460 0.008 0.000 1.301 20 Y HN -0.096 nan 8.280 nan 0.000 0.488 21 N N -0.708 118.130 118.700 0.230 0.000 2.149 21 N HA 0.105 4.845 4.740 0.000 0.000 0.229 21 N C -0.136 175.419 175.510 0.075 0.000 1.284 21 N CA 0.290 53.408 53.050 0.114 0.000 0.864 21 N CB 0.716 39.255 38.487 0.086 0.000 1.169 21 N HN 0.497 nan 8.380 nan 0.000 0.478 22 K N 0.750 121.185 120.400 0.058 0.000 2.536 22 K HA 0.368 4.689 4.320 0.000 0.000 0.203 22 K C -0.882 175.705 176.600 -0.021 0.000 1.063 22 K CA 0.083 56.380 56.287 0.017 0.000 1.063 22 K CB 2.171 34.675 32.500 0.008 0.000 0.843 22 K HN -0.204 nan 8.250 nan 0.000 0.521 23 V N 0.540 120.434 119.914 -0.033 0.000 2.950 23 V HA 0.191 4.311 4.120 0.000 0.000 0.295 23 V C -1.319 174.772 176.094 -0.007 0.000 1.297 23 V CA -0.900 61.354 62.300 -0.076 0.000 0.962 23 V CB 2.258 33.915 31.823 -0.276 0.000 1.081 23 V HN 0.181 nan 8.190 nan 0.000 0.432 24 C N 3.934 123.240 119.300 0.010 0.000 2.507 24 C HA 0.688 5.148 4.460 0.000 0.000 0.319 24 C C 0.166 175.171 174.990 0.024 0.000 1.208 24 C CA -0.770 58.270 59.018 0.035 0.000 1.619 24 C CB 1.786 29.537 27.740 0.020 0.000 2.230 24 C HN 0.970 nan 8.230 nan 0.000 0.492 25 R N 2.457 122.986 120.500 0.048 0.000 2.308 25 R HA 0.689 5.029 4.340 0.000 0.000 0.305 25 R C -1.059 175.251 176.300 0.018 0.000 1.053 25 R CA -0.111 56.010 56.100 0.036 0.000 0.957 25 R CB 0.472 30.808 30.300 0.060 0.000 1.022 25 R HN 0.673 nan 8.270 nan 0.000 0.461 26 I N 2.500 123.069 120.570 -0.001 0.000 2.646 26 I HA 0.291 4.461 4.170 0.000 0.000 0.299 26 I C -1.120 174.990 176.117 -0.012 0.000 1.036 26 I CA -0.567 60.725 61.300 -0.012 0.000 1.074 26 I CB 2.242 40.221 38.000 -0.035 0.000 1.258 26 I HN 0.668 nan 8.210 nan 0.000 0.430 27 E N 4.943 125.143 120.200 0.000 0.000 2.149 27 E HA 0.732 5.082 4.350 0.000 0.000 0.255 27 E C -1.300 175.315 176.600 0.026 0.000 0.888 27 E CA -0.375 56.032 56.400 0.010 0.000 0.742 27 E CB 1.247 30.961 29.700 0.023 0.000 1.164 27 E HN 0.629 nan 8.360 nan 0.000 0.422 28 A N 2.382 125.214 122.820 0.020 0.000 2.337 28 A HA 0.907 5.227 4.320 0.000 0.000 0.331 28 A C -0.681 177.027 177.584 0.206 0.000 1.137 28 A CA -0.382 51.711 52.037 0.094 0.000 0.807 28 A CB 1.453 20.483 19.000 0.051 0.000 1.250 28 A HN 0.596 nan 8.150 nan 0.000 0.468 29 A N 0.409 123.403 122.820 0.290 0.000 2.356 29 A HA 0.743 5.063 4.320 0.000 0.000 0.323 29 A C 0.149 177.921 177.584 0.313 0.000 1.119 29 A CA -0.203 52.011 52.037 0.295 0.000 0.790 29 A CB 1.128 20.215 19.000 0.145 0.000 1.273 29 A HN 1.523 nan 8.150 nan 0.000 0.452 30 S N 0.813 116.587 115.700 0.123 0.000 2.452 30 S HA 0.455 4.925 4.470 0.000 0.000 0.284 30 S C 0.206 174.717 174.600 -0.149 0.000 1.171 30 S CA -0.279 57.752 58.200 -0.281 0.000 1.064 30 S CB -0.140 62.910 63.200 -0.251 0.000 0.967 30 S HN 0.714 nan 8.310 nan 0.000 0.484 31 T N 5.371 119.814 114.554 -0.184 0.000 2.919 31 T HA 0.448 4.798 4.350 0.000 0.000 0.302 31 T C 0.873 175.511 174.700 -0.103 0.000 1.031 31 T CA 0.315 62.357 62.100 -0.097 0.000 1.127 31 T CB 0.686 69.511 68.868 -0.072 0.000 0.952 31 T HN 1.010 nan 8.240 nan 0.000 0.540 32 T N 1.025 115.543 114.554 -0.059 0.000 14.145 32 T HA -0.183 4.167 4.350 0.000 0.000 0.419 32 T C -0.274 174.412 174.700 -0.023 0.000 1.441 32 T CA -0.128 61.943 62.100 -0.049 0.000 2.333 32 T CB -1.101 67.724 68.868 -0.072 0.000 2.759 32 T HN 0.719 nan 8.240 nan 0.000 0.263 33 Q N 3.301 123.098 119.800 -0.006 0.000 2.286 33 Q HA 0.197 4.537 4.340 0.000 0.000 0.290 33 Q C 0.275 176.303 176.000 0.047 0.000 1.049 33 Q CA 0.537 56.368 55.803 0.046 0.000 0.923 33 Q CB 0.243 29.066 28.738 0.141 0.000 1.183 33 Q HN 0.701 nan 8.270 nan 0.000 0.383 34 D N 1.580 122.009 120.400 0.048 0.000 2.360 34 D HA -0.053 4.588 4.640 0.000 0.000 0.210 34 D C 0.380 176.713 176.300 0.054 0.000 1.047 34 D CA 0.362 54.388 54.000 0.043 0.000 0.854 34 D CB 0.551 41.369 40.800 0.030 0.000 0.936 34 D HN 0.616 nan 8.370 nan 0.000 0.514 35 Q N 0.760 120.602 119.800 0.069 0.000 2.399 35 Q HA 0.280 4.621 4.340 0.000 0.000 0.307 35 Q C -0.099 175.944 176.000 0.072 0.000 0.933 35 Q CA -0.311 55.531 55.803 0.065 0.000 0.995 35 Q CB 0.214 28.992 28.738 0.065 0.000 1.191 35 Q HN 0.034 nan 8.270 nan 0.000 0.426 36 C N 1.171 120.523 119.300 0.087 0.000 2.985 36 C HA 0.817 5.277 4.460 0.000 0.000 0.314 36 C C -1.775 173.305 174.990 0.149 0.000 1.215 36 C CA -0.379 58.706 59.018 0.112 0.000 1.414 36 C CB 1.478 29.314 27.740 0.159 0.000 1.842 36 C HN 0.780 nan 8.230 nan 0.000 0.477 37 K N 3.542 124.034 120.400 0.155 0.000 2.578 37 K HA 0.824 5.144 4.320 0.000 0.000 0.287 37 K C -2.035 174.620 176.600 0.092 0.000 1.010 37 K CA -0.836 55.558 56.287 0.179 0.000 0.889 37 K CB 1.785 34.347 32.500 0.104 0.000 1.514 37 K HN 0.582 nan 8.250 nan 0.000 0.424 38 L N 0.405 121.636 121.223 0.014 0.000 2.436 38 L HA 0.504 4.844 4.340 0.000 0.000 0.268 38 L C -1.641 175.175 176.870 -0.090 0.000 0.974 38 L CA 0.177 54.931 54.840 -0.144 0.000 0.826 38 L CB 2.608 44.375 42.059 -0.487 0.000 1.291 38 L HN 0.815 nan 8.230 nan 0.000 0.406 39 T N 5.053 119.570 114.554 -0.062 0.000 2.792 39 T HA 0.771 5.121 4.350 0.000 0.000 0.280 39 T C -1.179 173.509 174.700 -0.020 0.000 0.990 39 T CA -0.406 61.683 62.100 -0.019 0.000 0.960 39 T CB 1.452 70.338 68.868 0.029 0.000 0.939 39 T HN 0.523 nan 8.240 nan 0.000 0.439 40 L N 2.202 123.408 121.223 -0.028 0.000 2.513 40 L HA 0.534 4.874 4.340 0.000 0.000 0.261 40 L C -1.900 174.952 176.870 -0.031 0.000 0.945 40 L CA -0.503 54.312 54.840 -0.042 0.000 0.848 40 L CB 2.316 44.304 42.059 -0.117 0.000 1.334 40 L HN 0.467 nan 8.230 nan 0.000 0.407 41 D N 5.506 125.896 120.400 -0.017 0.000 2.317 41 D HA 0.513 5.153 4.640 0.000 0.000 0.234 41 D C -0.593 175.701 176.300 -0.010 0.000 1.112 41 D CA 0.169 54.163 54.000 -0.009 0.000 0.840 41 D CB 1.594 42.399 40.800 0.008 0.000 1.078 41 D HN 0.242 nan 8.370 nan 0.000 0.486 42 I N 2.272 122.844 120.570 0.002 0.000 2.478 42 I HA 0.096 4.267 4.170 0.000 0.000 0.287 42 I C 0.324 176.517 176.117 0.126 0.000 1.042 42 I CA -0.771 60.559 61.300 0.050 0.000 1.067 42 I CB 1.505 39.426 38.000 -0.132 0.000 1.233 42 I HN 0.181 nan 8.210 nan 0.000 0.431 43 N N 5.946 124.816 118.700 0.283 0.000 2.410 43 N HA 0.000 4.740 4.740 0.000 0.000 0.281 43 N C 0.828 176.468 175.510 0.217 0.000 1.241 43 N CA 0.262 53.431 53.050 0.199 0.000 0.998 43 N CB 0.804 39.388 38.487 0.162 0.000 1.376 43 N HN 0.411 nan 8.380 nan 0.000 0.490 44 V N 2.807 122.783 119.914 0.105 0.000 3.383 44 V HA -0.094 4.026 4.120 0.000 0.000 0.272 44 V C 2.007 178.132 176.094 0.051 0.000 1.181 44 V CA 1.130 63.463 62.300 0.054 0.000 1.171 44 V CB -0.505 31.323 31.823 0.010 0.000 0.800 44 V HN 0.645 nan 8.190 nan 0.000 0.515 45 E N -0.616 119.631 120.200 0.077 0.000 2.276 45 E HA 0.046 4.397 4.350 0.000 0.000 0.193 45 E C 2.037 178.692 176.600 0.091 0.000 0.983 45 E CA 0.243 56.681 56.400 0.062 0.000 0.861 45 E CB 0.270 29.999 29.700 0.049 0.000 0.817 45 E HN 0.536 nan 8.360 nan 0.000 0.485 46 L N -0.376 120.936 121.223 0.149 0.000 2.298 46 L HA 0.154 4.494 4.340 0.000 0.000 0.209 46 L C 0.111 177.191 176.870 0.349 0.000 1.084 46 L CA 0.187 55.138 54.840 0.185 0.000 0.816 46 L CB 0.587 42.721 42.059 0.125 0.000 0.967 46 L HN 0.049 nan 8.230 nan 0.000 0.460 47 F N 1.237 121.317 119.950 0.216 0.000 3.164 47 F HA 0.439 4.966 4.527 0.000 0.000 0.375 47 F C -2.749 173.089 175.800 0.063 0.000 1.257 47 F CA -2.505 55.614 58.000 0.199 0.000 1.171 47 F CB 0.887 40.158 39.000 0.452 0.000 1.588 47 F HN -0.264 nan 8.300 nan 0.000 0.604 48 P HA 0.313 nan 4.420 nan 0.000 0.268 48 P C -1.059 175.871 177.300 -0.617 0.000 1.205 48 P CA 0.001 62.868 63.100 -0.388 0.000 0.771 48 P CB 1.359 32.911 31.700 -0.246 0.000 0.858 49 V N 1.501 121.209 119.914 -0.343 0.000 3.078 49 V HA 0.877 4.997 4.120 0.000 0.000 0.311 49 V C 0.021 176.032 176.094 -0.138 0.000 1.138 49 V CA -0.484 61.661 62.300 -0.257 0.000 1.007 49 V CB 2.002 33.718 31.823 -0.178 0.000 1.045 49 V HN 0.801 nan 8.190 nan 0.000 0.432 50 A N 1.446 124.209 122.820 -0.094 0.000 2.594 50 A HA 0.975 5.295 4.320 0.000 0.000 0.307 50 A C -0.307 177.259 177.584 -0.030 0.000 1.203 50 A CA -0.188 51.816 52.037 -0.055 0.000 0.644 50 A CB 0.697 19.665 19.000 -0.054 0.000 1.349 50 A HN 1.850 nan 8.150 nan 0.000 0.510 51 A N -0.015 122.794 122.820 -0.019 0.000 2.540 51 A HA 0.449 4.769 4.320 0.000 0.000 0.239 51 A C 0.467 178.049 177.584 -0.002 0.000 1.061 51 A CA 0.918 52.951 52.037 -0.006 0.000 0.758 51 A CB -0.588 18.410 19.000 -0.004 0.000 0.991 51 A HN 1.265 nan 8.150 nan 0.000 0.502 52 Q N 0.063 119.868 119.800 0.008 0.000 2.451 52 Q HA -0.187 4.153 4.340 0.000 0.000 0.305 52 Q C -0.793 175.215 176.000 0.014 0.000 1.345 52 Q CA 1.230 57.041 55.803 0.014 0.000 0.854 52 Q CB -1.463 27.281 28.738 0.010 0.000 1.162 52 Q HN 0.873 nan 8.270 nan 0.000 0.440 53 D N 0.298 120.708 120.400 0.017 0.000 2.440 53 D HA 0.586 5.226 4.640 0.000 0.000 0.258 53 D C -0.052 176.280 176.300 0.052 0.000 1.092 53 D CA -0.315 53.699 54.000 0.022 0.000 1.016 53 D CB 1.239 42.040 40.800 0.002 0.000 1.141 53 D HN 0.187 nan 8.370 nan 0.000 0.552 54 S N 0.113 115.854 115.700 0.069 0.000 2.720 54 S HA 0.653 5.123 4.470 0.000 0.000 0.278 54 S C -0.949 173.727 174.600 0.126 0.000 1.172 54 S CA -0.947 57.310 58.200 0.096 0.000 1.019 54 S CB 0.181 63.423 63.200 0.071 0.000 1.049 54 S HN 0.314 nan 8.310 nan 0.000 0.483 55 L N 1.698 123.021 121.223 0.168 0.000 2.385 55 L HA 0.650 4.990 4.340 0.000 0.000 0.273 55 L C -0.149 176.850 176.870 0.215 0.000 0.990 55 L CA -0.967 53.985 54.840 0.186 0.000 0.821 55 L CB 1.994 44.164 42.059 0.184 0.000 1.279 55 L HN 0.562 nan 8.230 nan 0.000 0.412 56 T N 1.235 115.902 114.554 0.188 0.000 2.907 56 T HA 0.515 4.865 4.350 0.000 0.000 0.298 56 T C 0.007 174.840 174.700 0.223 0.000 1.017 56 T CA -0.460 61.763 62.100 0.205 0.000 1.118 56 T CB 1.909 70.886 68.868 0.181 0.000 0.948 56 T HN 0.310 nan 8.240 nan 0.000 0.531 57 V N 2.579 122.643 119.914 0.250 0.000 2.686 57 V HA 0.541 4.662 4.120 0.000 0.000 0.306 57 V C 0.122 176.308 176.094 0.155 0.000 1.065 57 V CA -0.745 61.673 62.300 0.197 0.000 0.894 57 V CB 2.410 34.405 31.823 0.287 0.000 1.004 57 V HN 1.082 nan 8.190 nan 0.000 0.424 58 T N 4.057 118.627 114.554 0.026 0.000 2.841 58 T HA 0.670 5.020 4.350 0.000 0.000 0.276 58 T C 0.176 174.951 174.700 0.125 0.000 1.003 58 T CA -0.413 61.693 62.100 0.009 0.000 0.995 58 T CB 1.837 70.565 68.868 -0.233 0.000 1.260 58 T HN 0.346 nan 8.240 nan 0.000 0.581 59 I N -0.369 120.283 120.570 0.136 0.000 4.313 59 I HA 0.576 4.746 4.170 0.000 0.000 0.257 59 I C 0.715 176.895 176.117 0.105 0.000 0.884 59 I CA 0.134 61.517 61.300 0.138 0.000 2.379 59 I CB -1.038 37.079 38.000 0.195 0.000 1.529 59 I HN 0.859 nan 8.210 nan 0.000 0.486 60 A N 1.452 124.333 122.820 0.102 0.000 2.438 60 A HA -0.072 4.248 4.320 0.000 0.000 0.686 60 A C 0.262 177.899 177.584 0.088 0.000 0.140 60 A CA 0.492 52.560 52.037 0.052 0.000 0.026 60 A CB -1.470 17.511 19.000 -0.031 0.000 3.973 60 A HN 1.006 nan 8.150 nan 0.000 0.548 61 S N -0.120 115.597 115.700 0.029 0.000 2.526 61 S HA 0.690 5.160 4.470 0.000 0.000 0.220 61 S C 0.129 174.694 174.600 -0.059 0.000 1.159 61 S CA 0.901 59.155 58.200 0.091 0.000 1.196 61 S CB -0.224 63.062 63.200 0.143 0.000 1.225 61 S HN 2.483 nan 8.310 nan 0.000 0.432 62 S N 0.971 116.447 115.700 -0.373 0.000 4.247 62 S HA 0.586 5.056 4.470 0.000 0.000 0.246 62 S C -0.444 173.866 174.600 -0.484 0.000 1.061 62 S CA -0.874 57.134 58.200 -0.321 0.000 1.277 62 S CB -0.043 63.047 63.200 -0.182 0.000 1.801 62 S HN 0.339 nan 8.310 nan 0.000 0.614 77 R N 0.691 121.232 120.500 0.069 0.000 1.138 77 R HA -0.102 4.238 4.340 0.000 0.000 0.413 77 R C 0.365 176.718 176.300 0.089 0.000 1.362 77 R CA 0.569 56.706 56.100 0.062 0.000 1.394 77 R CB -0.749 29.577 30.300 0.043 0.000 3.813 77 R HN 0.903 nan 8.270 nan 0.000 0.482 78 S N 2.206 117.953 115.700 0.079 0.000 2.673 78 S HA -0.083 4.387 4.470 0.000 0.000 0.308 78 S C 0.092 174.777 174.600 0.142 0.000 1.246 78 S CA -0.122 58.144 58.200 0.110 0.000 1.077 78 S CB 0.342 63.586 63.200 0.072 0.000 0.814 78 S HN 0.500 nan 8.310 nan 0.000 0.503 79 W N 6.616 127.924 121.300 0.014 0.000 2.774 79 W HA 0.168 4.829 4.660 0.000 0.000 0.353 79 W C 0.655 177.180 176.519 0.010 0.000 1.373 79 W CA -0.684 56.668 57.345 0.011 0.000 1.432 79 W CB -0.023 29.446 29.460 0.015 0.000 1.545 79 W HN 0.689 nan 8.180 nan 0.000 0.531 80 R N 6.408 126.693 120.500 -0.359 0.000 2.811 80 R HA 0.064 4.405 4.340 0.000 0.000 0.265 80 R C -1.682 174.066 176.300 -0.921 0.000 1.026 80 R CA -1.163 54.674 56.100 -0.438 0.000 1.142 80 R CB -0.510 29.600 30.300 -0.317 0.000 1.027 80 R HN 0.265 nan 8.270 nan 0.000 0.465 81 P HA 0.061 nan 4.420 nan 0.000 0.274 81 P C -2.018 174.957 177.300 -0.541 0.000 1.264 81 P CA -0.821 61.903 63.100 -0.627 0.000 0.795 81 P CB -0.296 31.257 31.700 -0.245 0.000 1.064 82 P HA -0.112 nan 4.420 nan 0.000 0.303 82 P C 0.101 177.315 177.300 -0.144 0.000 1.403 82 P CA 0.320 63.317 63.100 -0.172 0.000 0.887 82 P CB -0.038 31.624 31.700 -0.064 0.000 1.583 83 Q N -4.436 115.313 119.800 -0.084 0.000 2.412 83 Q HA -0.124 4.216 4.340 0.000 0.000 0.189 83 Q C 0.123 176.090 176.000 -0.055 0.000 0.607 83 Q CA 0.480 56.243 55.803 -0.068 0.000 1.345 83 Q CB -2.075 26.612 28.738 -0.084 0.000 1.056 83 Q HN 0.424 nan 8.270 nan 0.000 1.003 84 A N -0.545 122.245 122.820 -0.050 0.000 2.507 84 A HA 0.553 4.873 4.320 0.000 0.000 0.270 84 A C 1.374 178.950 177.584 -0.012 0.000 1.318 84 A CA 0.620 52.638 52.037 -0.031 0.000 0.924 84 A CB -0.006 18.978 19.000 -0.028 0.000 1.061 84 A HN 0.450 nan 8.150 nan 0.000 0.516 85 G N -1.004 107.788 108.800 -0.013 0.000 2.744 85 G HA2 0.045 4.005 3.960 0.000 0.000 0.211 85 G HA3 0.045 4.005 3.960 0.000 0.000 0.211 85 G C 0.346 175.241 174.900 -0.009 0.000 1.143 85 G CA 0.691 45.788 45.100 -0.006 0.000 0.788 85 G HN 0.349 nan 8.290 nan 0.000 0.534 86 D N -0.646 119.745 120.400 -0.015 0.000 2.895 86 D HA 0.341 4.981 4.640 0.000 0.000 0.350 86 D C 0.530 176.818 176.300 -0.020 0.000 1.389 86 D CA -0.243 53.748 54.000 -0.016 0.000 0.812 86 D CB 0.424 41.213 40.800 -0.018 0.000 1.164 86 D HN 0.126 nan 8.370 nan 0.000 0.455 87 R N -1.012 119.478 120.500 -0.017 0.000 2.781 87 R HA 0.429 4.769 4.340 0.000 0.000 0.268 87 R C -0.659 175.634 176.300 -0.011 0.000 1.047 87 R CA -0.794 55.295 56.100 -0.019 0.000 0.925 87 R CB 1.229 31.511 30.300 -0.029 0.000 1.246 87 R HN 0.071 nan 8.270 nan 0.000 0.456 88 S N 1.048 116.741 115.700 -0.012 0.000 2.565 88 S HA 0.582 5.052 4.470 0.000 0.000 0.274 88 S C -0.568 174.034 174.600 0.002 0.000 1.309 88 S CA -0.604 57.592 58.200 -0.006 0.000 1.043 88 S CB 0.617 63.810 63.200 -0.011 0.000 0.939 88 S HN 0.337 nan 8.310 nan 0.000 0.504 89 L N 0.303 121.534 121.223 0.013 0.000 2.617 89 L HA 0.644 4.984 4.340 0.000 0.000 0.259 89 L C 0.318 177.217 176.870 0.049 0.000 0.995 89 L CA -1.001 53.859 54.840 0.034 0.000 0.899 89 L CB 0.212 42.298 42.059 0.044 0.000 1.181 89 L HN 0.758 nan 8.230 nan 0.000 0.437 90 A N 1.169 124.015 122.820 0.042 0.000 2.028 90 A HA 0.189 4.510 4.320 0.000 0.000 0.207 90 A C 0.254 177.957 177.584 0.198 0.000 1.396 90 A CA 0.702 52.784 52.037 0.075 0.000 1.257 90 A CB -1.234 17.775 19.000 0.014 0.000 0.752 90 A HN 0.761 nan 8.150 nan 0.000 0.549 91 D N -1.112 119.393 120.400 0.175 0.000 2.454 91 D HA 0.225 4.865 4.640 0.000 0.000 0.247 91 D C -0.574 175.770 176.300 0.073 0.000 1.129 91 D CA -0.644 53.510 54.000 0.256 0.000 0.877 91 D CB 0.779 41.697 40.800 0.197 0.000 1.082 91 D HN 0.114 nan 8.370 nan 0.000 0.537 92 D N 1.243 121.565 120.400 -0.129 0.000 2.339 92 D HA -0.022 4.618 4.640 0.000 0.000 0.217 92 D C -0.084 176.062 176.300 -0.256 0.000 1.050 92 D CA 0.195 54.046 54.000 -0.248 0.000 0.856 92 D CB 0.326 40.902 40.800 -0.374 0.000 0.922 92 D HN 0.457 nan 8.370 nan 0.000 0.518 93 Y N 1.727 122.026 120.300 -0.002 0.000 2.299 93 Y HA 0.065 4.615 4.550 0.000 0.000 0.326 93 Y C 1.534 177.414 175.900 -0.032 0.000 1.164 93 Y CA -0.775 57.313 58.100 -0.020 0.000 1.234 93 Y CB 0.866 39.315 38.460 -0.019 0.000 1.219 93 Y HN -0.252 nan 8.280 nan 0.000 0.497 94 D N 1.009 121.451 120.400 0.070 0.000 2.077 94 D HA -0.205 4.435 4.640 0.000 0.000 0.196 94 D C -0.189 176.094 176.300 -0.028 0.000 0.986 94 D CA 1.528 55.533 54.000 0.008 0.000 0.829 94 D CB -0.307 40.481 40.800 -0.021 0.000 0.983 94 D HN 0.578 nan 8.370 nan 0.000 0.453 95 Y N 0.532 120.631 120.300 -0.334 0.000 2.328 95 Y HA 0.442 4.992 4.550 0.000 0.000 0.336 95 Y C -1.386 174.375 175.900 -0.232 0.000 0.960 95 Y CA -0.732 57.153 58.100 -0.360 0.000 1.134 95 Y CB 1.379 39.357 38.460 -0.803 0.000 1.166 95 Y HN -0.340 nan 8.280 nan 0.000 0.464 96 V N 7.724 127.522 119.914 -0.194 0.000 2.610 96 V HA 0.354 4.474 4.120 0.000 0.000 0.298 96 V C -0.478 175.528 176.094 -0.146 0.000 1.067 96 V CA -0.812 61.432 62.300 -0.093 0.000 0.894 96 V CB 1.484 33.309 31.823 0.003 0.000 1.015 96 V HN 0.876 nan 8.190 nan 0.000 0.432 97 M N 3.737 123.262 119.600 -0.124 0.000 2.811 97 M HA 0.704 5.184 4.480 0.000 0.000 0.303 97 M C -1.212 175.246 176.300 0.264 0.000 1.227 97 M CA -0.978 54.295 55.300 -0.044 0.000 0.874 97 M CB 2.246 34.709 32.600 -0.227 0.000 1.681 97 M HN 0.664 nan 8.290 nan 0.000 0.500 98 Y N 0.062 120.478 120.300 0.192 0.000 2.315 98 Y HA 0.652 5.203 4.550 0.000 0.000 0.324 98 Y C -0.910 174.801 175.900 -0.314 0.000 1.062 98 Y CA -0.580 57.415 58.100 -0.175 0.000 1.159 98 Y CB 1.344 39.361 38.460 -0.738 0.000 1.145 98 Y HN 0.759 nan 8.280 nan 0.000 0.442 99 G N 2.230 110.193 108.800 -1.394 0.000 3.252 99 G HA2 0.677 4.637 3.960 0.000 0.000 0.181 99 G HA3 0.677 4.637 3.960 0.000 0.000 0.181 99 G C -1.264 173.083 174.900 -0.921 0.000 1.187 99 G CA -0.858 43.474 45.100 -1.280 0.000 0.886 99 G HN 0.495 nan 8.290 nan 0.000 0.615 100 T N -0.220 114.050 114.554 -0.472 0.000 2.933 100 T HA 0.641 4.992 4.350 0.000 0.000 0.305 100 T C -0.452 174.212 174.700 -0.060 0.000 1.092 100 T CA -0.047 61.946 62.100 -0.178 0.000 1.008 100 T CB 1.731 70.502 68.868 -0.161 0.000 1.102 100 T HN 0.948 nan 8.240 nan 0.000 0.469 101 A N 1.689 124.402 122.820 -0.177 0.000 2.328 101 A HA 0.657 4.977 4.320 0.000 0.000 0.284 101 A C 0.303 177.696 177.584 -0.318 0.000 1.160 101 A CA -0.559 51.115 52.037 -0.605 0.000 0.818 101 A CB 0.029 18.578 19.000 -0.752 0.000 1.087 101 A HN 1.048 nan 8.150 nan 0.000 0.504 102 Y N 1.353 121.349 120.300 -0.506 0.000 2.351 102 Y HA 0.484 5.034 4.550 0.000 0.000 0.291 102 Y C 0.681 176.229 175.900 -0.587 0.000 1.153 102 Y CA -0.159 57.692 58.100 -0.416 0.000 1.193 102 Y CB 0.188 38.484 38.460 -0.275 0.000 1.187 102 Y HN 0.357 nan 8.280 nan 0.000 0.524 103 K N 0.876 120.791 120.400 -0.808 0.000 2.426 103 K HA 0.385 4.705 4.320 0.000 0.000 0.251 103 K C -2.141 173.922 176.600 -0.895 0.000 0.941 103 K CA -0.844 55.011 56.287 -0.720 0.000 0.808 103 K CB 2.377 34.750 32.500 -0.211 0.000 1.265 103 K HN 0.089 nan 8.250 nan 0.000 0.432 104 F N 1.069 120.969 119.950 -0.084 0.000 2.449 104 F HA 0.366 4.893 4.527 0.000 0.000 0.342 104 F C 0.358 176.105 175.800 -0.087 0.000 1.127 104 F CA -0.835 57.081 58.000 -0.139 0.000 0.975 104 F CB 1.460 40.380 39.000 -0.133 0.000 1.146 104 F HN 0.311 nan 8.300 nan 0.000 0.444 105 E N 2.681 122.881 120.200 0.001 0.000 2.151 105 E HA 0.218 4.568 4.350 0.000 0.000 0.275 105 E C -0.971 175.624 176.600 -0.007 0.000 0.936 105 E CA -0.533 55.874 56.400 0.011 0.000 0.777 105 E CB 1.136 30.843 29.700 0.011 0.000 1.108 105 E HN 0.637 nan 8.360 nan 0.000 0.401 106 E N 3.528 123.738 120.200 0.017 0.000 2.046 106 E HA 0.221 4.572 4.350 0.000 0.000 0.279 106 E C -1.105 175.498 176.600 0.005 0.000 0.989 106 E CA -0.426 55.977 56.400 0.005 0.000 0.798 106 E CB 1.542 31.249 29.700 0.012 0.000 1.086 106 E HN 0.237 nan 8.360 nan 0.000 0.399 107 V N 4.166 124.077 119.914 -0.005 0.000 2.235 107 V HA 0.112 4.232 4.120 0.000 0.000 0.266 107 V C 0.225 176.319 176.094 0.000 0.000 1.055 107 V CA -0.182 62.119 62.300 0.000 0.000 0.844 107 V CB 0.015 31.837 31.823 -0.002 0.000 1.097 107 V HN 0.903 nan 8.190 nan 0.000 0.453 108 S N 4.086 119.788 115.700 0.004 0.000 3.633 108 S HA -0.158 4.312 4.470 0.000 0.000 0.637 108 S C 0.344 174.946 174.600 0.003 0.000 2.289 108 S CA 0.846 59.049 58.200 0.005 0.000 2.476 108 S CB -0.485 62.719 63.200 0.006 0.000 0.330 108 S HN 1.004 nan 8.310 nan 0.000 1.787 109 K N -0.015 120.388 120.400 0.005 0.000 2.275 109 K HA -0.185 4.135 4.320 0.000 0.000 0.310 109 K C 0.716 177.318 176.600 0.005 0.000 1.588 109 K CA 1.859 58.150 56.287 0.007 0.000 0.826 109 K CB -1.850 30.655 32.500 0.007 0.000 0.952 109 K HN 1.245 nan 8.250 nan 0.000 0.889 110 D N -2.682 117.721 120.400 0.006 0.000 2.981 110 D HA -0.189 4.451 4.640 0.000 0.000 0.203 110 D C -0.155 176.150 176.300 0.009 0.000 1.049 110 D CA 1.308 55.316 54.000 0.012 0.000 1.003 110 D CB -0.572 40.237 40.800 0.015 0.000 1.085 110 D HN 0.132 nan 8.370 nan 0.000 0.432 111 L N -0.353 120.868 121.223 -0.004 0.000 2.669 111 L HA 0.726 5.066 4.340 0.000 0.000 0.255 111 L C -0.563 176.283 176.870 -0.039 0.000 1.123 111 L CA -0.730 54.099 54.840 -0.019 0.000 0.941 111 L CB 1.761 43.810 42.059 -0.015 0.000 1.552 111 L HN 0.095 nan 8.230 nan 0.000 0.394 112 I N -0.568 119.963 120.570 -0.065 0.000 2.608 112 I HA 0.550 4.721 4.170 0.000 0.000 0.303 112 I C -1.902 174.136 176.117 -0.131 0.000 1.865 112 I CA -0.384 60.866 61.300 -0.083 0.000 0.936 112 I CB 2.027 39.982 38.000 -0.075 0.000 1.476 112 I HN 0.673 nan 8.210 nan 0.000 0.610 113 A N 4.822 127.545 122.820 -0.162 0.000 2.465 113 A HA 0.719 5.039 4.320 0.000 0.000 0.292 113 A C -1.453 175.909 177.584 -0.370 0.000 1.041 113 A CA -0.489 51.381 52.037 -0.278 0.000 0.718 113 A CB 1.447 20.249 19.000 -0.329 0.000 1.266 113 A HN 0.838 nan 8.150 nan 0.000 0.403 114 V N 0.052 119.758 119.914 -0.346 0.000 2.547 114 V HA 0.781 4.901 4.120 0.000 0.000 0.299 114 V C -0.802 174.965 176.094 -0.545 0.000 1.040 114 V CA -0.885 61.200 62.300 -0.360 0.000 0.913 114 V CB 0.826 32.603 31.823 -0.077 0.000 0.992 114 V HN 0.694 nan 8.190 nan 0.000 0.449 115 Y N 2.668 122.642 120.300 -0.544 0.000 2.361 115 Y HA 0.697 5.247 4.550 0.000 0.000 0.332 115 Y C -0.500 174.921 175.900 -0.798 0.000 1.101 115 Y CA -0.366 57.329 58.100 -0.675 0.000 1.137 115 Y CB 1.962 39.755 38.460 -1.111 0.000 1.207 115 Y HN 0.683 nan 8.280 nan 0.000 0.463 116 Y N 0.570 120.818 120.300 -0.087 0.000 2.477 116 Y HA 0.403 4.953 4.550 0.000 0.000 0.347 116 Y C -0.392 175.697 175.900 0.314 0.000 0.981 116 Y CA -0.838 57.300 58.100 0.064 0.000 1.033 116 Y CB 2.412 40.971 38.460 0.164 0.000 1.245 116 Y HN 0.460 nan 8.280 nan 0.000 0.455 117 S N 3.897 119.824 115.700 0.378 0.000 2.667 117 S HA 0.465 4.936 4.470 0.000 0.000 0.304 117 S C -1.488 173.047 174.600 -0.108 0.000 1.135 117 S CA -0.523 57.786 58.200 0.182 0.000 1.125 117 S CB -0.298 62.901 63.200 -0.001 0.000 0.996 117 S HN 0.466 nan 8.310 nan 0.000 0.474 118 F N 3.605 123.556 119.950 0.002 0.000 2.499 118 F HA 0.399 4.926 4.527 0.000 0.000 0.353 118 F C 1.562 177.299 175.800 -0.105 0.000 1.196 118 F CA -0.413 57.530 58.000 -0.094 0.000 1.244 118 F CB 0.326 39.279 39.000 -0.079 0.000 1.577 118 F HN 0.843 nan 8.300 nan 0.000 0.614 119 G N 1.696 110.460 108.800 -0.061 0.000 2.357 119 G HA2 0.040 4.000 3.960 0.000 0.000 0.282 119 G HA3 0.040 4.000 3.960 0.000 0.000 0.282 119 G C 1.140 176.016 174.900 -0.040 0.000 0.910 119 G CA 0.674 45.730 45.100 -0.073 0.000 1.267 119 G HN 1.445 nan 8.290 nan 0.000 0.476 120 G N -0.502 108.275 108.800 -0.038 0.000 2.527 120 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 120 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 120 G C 0.700 175.604 174.900 0.007 0.000 1.177 120 G CA 0.045 45.123 45.100 -0.038 0.000 0.695 120 G HN 1.302 nan 8.290 nan 0.000 0.517 121 L N 2.136 123.380 121.223 0.034 0.000 2.584 121 L HA 0.306 4.646 4.340 0.000 0.000 0.272 121 L C 0.878 177.854 176.870 0.177 0.000 1.195 121 L CA 0.510 55.393 54.840 0.070 0.000 0.920 121 L CB 0.159 42.255 42.059 0.062 0.000 1.173 121 L HN 0.300 nan 8.230 nan 0.000 0.489 122 L N 4.810 126.127 121.223 0.157 0.000 2.304 122 L HA 0.715 5.055 4.340 0.000 0.000 0.268 122 L C -0.148 176.857 176.870 0.226 0.000 1.010 122 L CA -0.680 54.307 54.840 0.245 0.000 0.813 122 L CB 1.987 44.175 42.059 0.215 0.000 1.315 122 L HN 0.619 nan 8.230 nan 0.000 0.445 123 M N 1.601 121.370 119.600 0.281 0.000 2.365 123 M HA 0.474 4.954 4.480 0.000 0.000 0.287 123 M C -1.863 174.544 176.300 0.178 0.000 1.154 123 M CA -0.543 54.875 55.300 0.197 0.000 0.941 123 M CB 2.728 35.469 32.600 0.235 0.000 1.704 123 M HN 0.624 nan 8.290 nan 0.000 0.479 124 R N 3.849 124.397 120.500 0.080 0.000 2.534 124 R HA 0.767 5.108 4.340 0.000 0.000 0.301 124 R C -2.285 173.948 176.300 -0.113 0.000 0.961 124 R CA -0.661 55.424 56.100 -0.024 0.000 0.871 124 R CB 1.856 32.190 30.300 0.056 0.000 1.170 124 R HN 0.769 nan 8.270 nan 0.000 0.446 125 L N 2.623 123.729 121.223 -0.195 0.000 2.381 125 L HA 0.498 4.838 4.340 0.000 0.000 0.268 125 L C -1.214 175.531 176.870 -0.209 0.000 0.997 125 L CA -0.354 54.374 54.840 -0.187 0.000 0.818 125 L CB 1.984 43.919 42.059 -0.206 0.000 1.310 125 L HN 0.766 nan 8.230 nan 0.000 0.416 126 E N 2.622 122.735 120.200 -0.144 0.000 2.246 126 E HA 0.680 5.030 4.350 0.000 0.000 0.266 126 E C -0.822 175.713 176.600 -0.108 0.000 0.880 126 E CA -0.118 56.206 56.400 -0.126 0.000 0.762 126 E CB 1.606 31.262 29.700 -0.074 0.000 1.180 126 E HN 0.843 nan 8.360 nan 0.000 0.416 127 G N 3.017 111.729 108.800 -0.147 0.000 2.637 127 G HA2 0.073 4.033 3.960 0.000 0.000 0.112 127 G HA3 0.073 4.033 3.960 0.000 0.000 0.112 127 G C -0.205 174.598 174.900 -0.162 0.000 1.181 127 G CA 0.263 45.257 45.100 -0.176 0.000 1.150 127 G HN 0.488 nan 8.290 nan 0.000 0.561 128 N N -2.559 115.985 118.700 -0.260 0.000 2.247 128 N HA -0.005 4.735 4.740 0.000 0.000 0.317 128 N C 1.587 177.055 175.510 -0.069 0.000 0.873 128 N CA 0.867 53.852 53.050 -0.109 0.000 0.629 128 N CB -0.330 38.169 38.487 0.021 0.000 2.199 128 N HN 0.482 nan 8.380 nan 0.000 0.945 129 Y N 0.803 121.128 120.300 0.040 0.000 2.421 129 Y HA 0.258 4.808 4.550 0.000 0.000 0.292 129 Y C 1.369 177.305 175.900 0.060 0.000 1.136 129 Y CA 0.584 58.716 58.100 0.053 0.000 1.255 129 Y CB -0.472 38.033 38.460 0.074 0.000 0.991 129 Y HN -0.159 nan 8.280 nan 0.000 0.552 130 R N 1.076 121.494 120.500 -0.137 0.000 2.343 130 R HA -0.017 4.323 4.340 0.000 0.000 0.202 130 R C 1.189 177.466 176.300 -0.039 0.000 1.023 130 R CA 0.298 56.363 56.100 -0.058 0.000 1.084 130 R CB -0.517 29.663 30.300 -0.199 0.000 0.956 130 R HN 0.364 nan 8.270 nan 0.000 0.478 131 N N 0.870 119.555 118.700 -0.025 0.000 2.104 131 N HA -0.140 4.600 4.740 0.000 0.000 0.190 131 N C 1.150 176.641 175.510 -0.031 0.000 1.024 131 N CA 1.337 54.366 53.050 -0.035 0.000 0.853 131 N CB 0.084 38.564 38.487 -0.012 0.000 1.008 131 N HN 0.316 nan 8.380 nan 0.000 0.424 132 L N -1.057 120.172 121.223 0.009 0.000 2.640 132 L HA 0.277 4.617 4.340 0.000 0.000 0.230 132 L C 1.357 178.243 176.870 0.026 0.000 1.123 132 L CA -0.032 54.815 54.840 0.011 0.000 0.900 132 L CB 0.074 42.149 42.059 0.028 0.000 1.146 132 L HN -0.002 nan 8.230 nan 0.000 0.484 133 N N -0.087 118.638 118.700 0.040 0.000 2.905 133 N HA 0.082 4.823 4.740 0.000 0.000 0.237 133 N C 0.384 175.938 175.510 0.073 0.000 1.017 133 N CA 0.095 53.191 53.050 0.077 0.000 1.127 133 N CB 0.405 38.975 38.487 0.138 0.000 1.608 133 N HN 0.193 nan 8.380 nan 0.000 0.522 134 N N 2.878 121.617 118.700 0.065 0.000 2.950 134 N HA 0.069 4.810 4.740 0.000 0.000 0.313 134 N C -0.016 175.517 175.510 0.038 0.000 1.213 134 N CA 0.140 53.247 53.050 0.096 0.000 1.184 134 N CB -0.263 38.279 38.487 0.092 0.000 1.454 134 N HN 0.254 nan 8.380 nan 0.000 0.532 135 L N 1.071 122.312 121.223 0.029 0.000 2.473 135 L HA -0.104 4.236 4.340 0.000 0.000 0.280 135 L C 1.092 177.948 176.870 -0.023 0.000 1.266 135 L CA 0.484 55.293 54.840 -0.050 0.000 0.824 135 L CB 0.332 42.392 42.059 0.002 0.000 1.091 135 L HN 0.280 nan 8.230 nan 0.000 0.534 136 K N 0.196 120.523 120.400 -0.122 0.000 3.101 136 K HA 0.283 4.604 4.320 0.000 0.000 0.229 136 K C -0.366 176.341 176.600 0.178 0.000 1.232 136 K CA -0.150 56.220 56.287 0.138 0.000 1.210 136 K CB 0.158 32.674 32.500 0.027 0.000 1.284 136 K HN 0.346 nan 8.250 nan 0.000 0.448 137 Q N 0.730 120.619 119.800 0.149 0.000 2.171 137 Q HA 0.197 4.537 4.340 0.000 0.000 0.217 137 Q C 0.595 176.682 176.000 0.146 0.000 0.995 137 Q CA -0.500 55.382 55.803 0.132 0.000 0.979 137 Q CB 0.926 29.738 28.738 0.124 0.000 1.152 137 Q HN 0.354 nan 8.270 nan 0.000 0.525 138 E N 0.119 120.397 120.200 0.129 0.000 2.158 138 E HA -0.065 4.285 4.350 0.000 0.000 0.191 138 E C 0.067 176.772 176.600 0.175 0.000 0.982 138 E CA 0.328 56.795 56.400 0.111 0.000 0.823 138 E CB 0.110 29.870 29.700 0.101 0.000 0.766 138 E HN 0.316 nan 8.360 nan 0.000 0.468 139 N N 0.457 119.319 118.700 0.269 0.000 2.525 139 N HA 0.297 5.037 4.740 0.000 0.000 0.271 139 N C -1.127 174.621 175.510 0.396 0.000 1.194 139 N CA 0.237 53.553 53.050 0.445 0.000 0.964 139 N CB 1.284 39.982 38.487 0.352 0.000 1.126 139 N HN 0.065 nan 8.380 nan 0.000 0.452 140 A N 2.321 125.444 122.820 0.505 0.000 1.546 140 A HA 0.194 4.514 4.320 0.000 0.000 0.249 140 A C -1.495 176.288 177.584 0.331 0.000 1.020 140 A CA -0.691 51.536 52.037 0.318 0.000 0.846 140 A CB -1.054 18.039 19.000 0.154 0.000 0.982 140 A HN 0.467 nan 8.150 nan 0.000 0.341 141 Y N 0.674 121.106 120.300 0.221 0.000 2.282 141 Y HA 0.762 5.312 4.550 0.000 0.000 0.335 141 Y C 0.436 176.453 175.900 0.195 0.000 1.335 141 Y CA -0.636 57.627 58.100 0.272 0.000 1.529 141 Y CB 0.862 39.401 38.460 0.131 0.000 1.429 141 Y HN 0.966 nan 8.280 nan 0.000 0.563 142 L N 1.256 122.636 121.223 0.262 0.000 2.614 142 L HA 0.585 4.925 4.340 0.000 0.000 0.264 142 L C -2.394 174.418 176.870 -0.098 0.000 0.940 142 L CA -0.658 54.184 54.840 0.004 0.000 0.903 142 L CB 1.266 43.190 42.059 -0.224 0.000 1.306 142 L HN 0.368 nan 8.230 nan 0.000 0.410 143 L N 6.122 127.218 121.223 -0.212 0.000 2.376 143 L HA 0.644 4.984 4.340 0.000 0.000 0.275 143 L C -0.420 176.273 176.870 -0.295 0.000 0.987 143 L CA -0.210 54.409 54.840 -0.368 0.000 0.828 143 L CB 1.770 43.280 42.059 -0.914 0.000 1.249 143 L HN 0.492 nan 8.230 nan 0.000 0.409 144 I N 3.505 124.005 120.570 -0.117 0.000 2.460 144 I HA 0.684 4.855 4.170 0.000 0.000 0.298 144 I C -0.109 176.032 176.117 0.041 0.000 0.989 144 I CA -0.744 60.515 61.300 -0.070 0.000 1.173 144 I CB 1.896 39.742 38.000 -0.256 0.000 1.338 144 I HN 0.744 nan 8.210 nan 0.000 0.456 145 R N 4.999 125.592 120.500 0.156 0.000 2.774 145 R HA 0.732 5.072 4.340 0.000 0.000 0.272 145 R C -0.938 175.445 176.300 0.138 0.000 1.000 145 R CA -0.785 55.388 56.100 0.121 0.000 0.906 145 R CB 1.874 32.252 30.300 0.130 0.000 1.227 145 R HN 0.675 nan 8.270 nan 0.000 0.468 146 R N 0.000 120.593 120.500 0.156 0.000 2.786 146 R HA 0.000 4.340 4.340 0.000 0.000 0.208 146 R CA 0.000 56.200 56.100 0.166 0.000 0.921 146 R CB 0.000 30.352 30.300 0.087 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535