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 2nvy_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 0.000 174.615 174.600 0.025 0.000 1.055 2 S CA 0.000 58.208 58.200 0.013 0.000 1.107 2 S CB 0.000 63.208 63.200 0.013 0.000 0.593 3 N N 0.481 119.196 118.700 0.025 0.000 3.046 3 N HA 0.625 5.365 4.740 0.000 0.000 0.243 3 N C -1.801 173.736 175.510 0.046 0.000 1.452 3 N CA -0.492 52.583 53.050 0.042 0.000 0.882 3 N CB 2.393 40.916 38.487 0.059 0.000 1.425 3 N HN 0.553 nan 8.380 nan 0.000 0.517 4 T N 0.987 115.579 114.554 0.064 0.000 3.105 4 T HA 0.419 4.769 4.350 0.000 0.000 0.321 4 T C 0.818 175.580 174.700 0.104 0.000 1.135 4 T CA -0.419 61.727 62.100 0.077 0.000 1.053 4 T CB 1.425 70.335 68.868 0.069 0.000 1.133 4 T HN 0.276 nan 8.240 nan 0.000 0.463 5 L N 1.149 122.456 121.223 0.139 0.000 2.435 5 L HA 0.555 4.895 4.340 0.000 0.000 0.195 5 L C 0.067 177.102 176.870 0.275 0.000 1.072 5 L CA 0.326 55.276 54.840 0.183 0.000 0.833 5 L CB 0.215 42.387 42.059 0.188 0.000 1.081 5 L HN 0.475 nan 8.230 nan 0.000 0.485 6 F N 0.138 120.150 119.950 0.103 0.000 2.593 6 F HA 0.606 5.133 4.527 0.000 0.000 0.320 6 F C -1.394 174.489 175.800 0.139 0.000 1.060 6 F CA -0.858 57.218 58.000 0.126 0.000 0.940 6 F CB 1.836 40.913 39.000 0.128 0.000 1.268 6 F HN -0.192 nan 8.300 nan 0.000 0.475 7 D N 2.544 122.369 120.400 -0.960 0.000 2.878 7 D HA 0.359 4.999 4.640 0.000 0.000 0.211 7 D C -2.088 173.747 176.300 -0.775 0.000 1.271 7 D CA -0.023 53.641 54.000 -0.560 0.000 0.845 7 D CB 2.043 42.706 40.800 -0.227 0.000 1.679 7 D HN 0.667 nan 8.370 nan 0.000 0.536 8 D N 1.084 121.276 120.400 -0.346 0.000 2.951 8 D HA 0.269 4.909 4.640 0.000 0.000 0.262 8 D C -1.349 174.955 176.300 0.006 0.000 1.110 8 D CA -0.407 53.457 54.000 -0.226 0.000 0.724 8 D CB 0.954 41.558 40.800 -0.328 0.000 1.516 8 D HN 0.209 nan 8.370 nan 0.000 0.447 9 I N 2.608 123.121 120.570 -0.095 0.000 2.359 9 I HA 0.472 4.642 4.170 0.000 0.000 0.294 9 I C -0.445 175.617 176.117 -0.093 0.000 0.987 9 I CA -0.605 60.715 61.300 0.032 0.000 1.225 9 I CB 0.862 38.872 38.000 0.017 0.000 1.366 9 I HN 0.220 nan 8.210 nan 0.000 0.466 10 F N 3.208 123.195 119.950 0.060 0.000 2.541 10 F HA 0.427 4.954 4.527 0.000 0.000 0.331 10 F C 0.261 176.094 175.800 0.055 0.000 1.057 10 F CA -0.661 57.378 58.000 0.066 0.000 0.975 10 F CB 1.398 40.442 39.000 0.073 0.000 1.246 10 F HN 0.304 nan 8.300 nan 0.000 0.484 11 Q N 1.775 121.715 119.800 0.234 0.000 2.523 11 Q HA 0.373 4.713 4.340 0.000 0.000 0.251 11 Q C -1.641 174.440 176.000 0.135 0.000 1.033 11 Q CA -0.407 55.477 55.803 0.135 0.000 0.746 11 Q CB 0.885 29.666 28.738 0.073 0.000 1.189 11 Q HN 0.439 nan 8.270 nan 0.000 0.508 12 V N 3.808 123.796 119.914 0.124 0.000 2.382 12 V HA 0.021 4.141 4.120 0.000 0.000 0.250 12 V C 1.533 177.673 176.094 0.076 0.000 1.069 12 V CA 0.982 63.343 62.300 0.101 0.000 1.130 12 V CB -0.492 31.387 31.823 0.093 0.000 1.165 12 V HN 0.891 nan 8.190 nan 0.000 0.483 13 S N 2.982 118.726 115.700 0.073 0.000 2.402 13 S HA -0.032 4.438 4.470 0.000 0.000 0.229 13 S C 0.593 175.221 174.600 0.048 0.000 1.021 13 S CA 0.781 59.015 58.200 0.056 0.000 0.974 13 S CB 0.223 63.455 63.200 0.054 0.000 0.800 13 S HN 0.783 nan 8.310 nan 0.000 0.484 14 E N -1.120 119.109 120.200 0.049 0.000 2.372 14 E HA 0.592 4.942 4.350 0.000 0.000 0.279 14 E C -2.237 174.390 176.600 0.046 0.000 0.946 14 E CA -0.699 55.727 56.400 0.044 0.000 0.769 14 E CB 2.566 32.290 29.700 0.039 0.000 1.230 14 E HN 0.048 nan 8.360 nan 0.000 0.442 15 V N 2.999 122.941 119.914 0.046 0.000 2.419 15 V HA 0.196 4.316 4.120 0.000 0.000 0.287 15 V C -1.139 174.987 176.094 0.054 0.000 1.017 15 V CA -0.722 61.608 62.300 0.051 0.000 0.844 15 V CB 1.594 33.451 31.823 0.057 0.000 1.011 15 V HN 0.620 nan 8.190 nan 0.000 0.429 16 D N 7.439 127.875 120.400 0.060 0.000 2.313 16 D HA 0.415 5.055 4.640 0.000 0.000 0.239 16 D C -1.503 174.854 176.300 0.095 0.000 1.142 16 D CA -1.969 52.072 54.000 0.069 0.000 0.847 16 D CB 2.324 43.166 40.800 0.069 0.000 1.082 16 D HN 0.226 nan 8.370 nan 0.000 0.480 17 P HA 0.152 nan 4.420 nan 0.000 0.230 17 P C 0.461 177.855 177.300 0.156 0.000 1.168 17 P CA -0.075 63.098 63.100 0.121 0.000 0.793 17 P CB 0.040 31.790 31.700 0.083 0.000 0.851 18 G N 3.185 112.042 108.800 0.094 0.000 2.706 18 G HA2 -0.296 3.664 3.960 0.000 0.000 0.343 18 G HA3 -0.296 3.664 3.960 0.000 0.000 0.343 18 G C 0.632 175.466 174.900 -0.109 0.000 0.121 18 G CA 0.189 45.306 45.100 0.028 0.000 1.208 18 G HN 0.140 nan 8.290 nan 0.000 0.529 19 R N -0.149 120.261 120.500 -0.151 0.000 4.027 19 R HA -0.254 4.086 4.340 0.000 0.000 0.410 19 R C 0.763 176.868 176.300 -0.325 0.000 1.103 19 R CA 2.249 58.187 56.100 -0.271 0.000 1.481 19 R CB -1.969 28.114 30.300 -0.361 0.000 2.065 19 R HN 0.746 nan 8.270 nan 0.000 0.559 20 Y N -0.315 119.994 120.300 0.014 0.000 2.408 20 Y HA 0.310 4.860 4.550 -0.000 0.000 0.324 20 Y C 1.823 177.734 175.900 0.018 0.000 1.302 20 Y CA -0.447 57.663 58.100 0.017 0.000 1.384 20 Y CB 0.533 39.006 38.460 0.021 0.000 1.367 20 Y HN -0.139 nan 8.280 nan 0.000 0.525 21 N N -0.700 118.128 118.700 0.214 0.000 2.272 21 N HA 0.063 4.803 4.740 0.000 0.000 0.228 21 N C 0.330 175.898 175.510 0.097 0.000 1.206 21 N CA 0.266 53.385 53.050 0.116 0.000 0.855 21 N CB 0.542 39.078 38.487 0.082 0.000 1.248 21 N HN 0.537 nan 8.380 nan 0.000 0.476 22 K N 0.545 121.005 120.400 0.099 0.000 2.402 22 K HA 0.333 4.653 4.320 0.000 0.000 0.204 22 K C -0.233 176.397 176.600 0.051 0.000 1.056 22 K CA 0.176 56.500 56.287 0.062 0.000 1.069 22 K CB 2.116 34.640 32.500 0.041 0.000 0.888 22 K HN -0.166 nan 8.250 nan 0.000 0.546 23 V N 1.182 121.127 119.914 0.052 0.000 2.709 23 V HA 0.311 4.431 4.120 0.000 0.000 0.308 23 V C -0.833 175.286 176.094 0.040 0.000 1.062 23 V CA -0.829 61.462 62.300 -0.016 0.000 0.901 23 V CB 2.115 33.803 31.823 -0.225 0.000 1.003 23 V HN 0.158 nan 8.190 nan 0.000 0.425 24 C N 3.526 122.849 119.300 0.039 0.000 2.712 24 C HA 0.617 5.077 4.460 0.000 0.000 0.308 24 C C 0.024 175.037 174.990 0.038 0.000 1.201 24 C CA -0.984 58.073 59.018 0.066 0.000 1.554 24 C CB 2.075 29.862 27.740 0.079 0.000 2.117 24 C HN 0.965 nan 8.230 nan 0.000 0.480 25 R N 2.264 122.795 120.500 0.053 0.000 2.204 25 R HA 0.636 4.976 4.340 0.000 0.000 0.341 25 R C -1.256 175.062 176.300 0.030 0.000 1.035 25 R CA -0.184 55.938 56.100 0.037 0.000 0.887 25 R CB 0.034 30.368 30.300 0.057 0.000 1.114 25 R HN 0.687 nan 8.270 nan 0.000 0.473 26 I N 3.340 123.914 120.570 0.007 0.000 2.342 26 I HA 0.127 4.297 4.170 0.000 0.000 0.291 26 I C 0.207 176.324 176.117 -0.002 0.000 1.010 26 I CA 0.041 61.344 61.300 0.006 0.000 1.308 26 I CB 1.623 39.612 38.000 -0.018 0.000 1.400 26 I HN 0.606 nan 8.210 nan 0.000 0.488 27 E N 5.988 126.201 120.200 0.021 0.000 2.751 27 E HA 0.516 4.866 4.350 0.000 0.000 0.219 27 E C -0.649 175.986 176.600 0.058 0.000 1.060 27 E CA -0.526 55.891 56.400 0.028 0.000 0.893 27 E CB 0.649 30.367 29.700 0.031 0.000 1.300 27 E HN 0.717 nan 8.360 nan 0.000 0.433 28 A N 2.214 125.078 122.820 0.073 0.000 2.388 28 A HA 0.663 4.983 4.320 0.000 0.000 0.257 28 A C 0.418 178.150 177.584 0.247 0.000 1.095 28 A CA -0.016 52.120 52.037 0.165 0.000 0.791 28 A CB 0.722 19.850 19.000 0.213 0.000 1.029 28 A HN 0.643 nan 8.150 nan 0.000 0.489 29 A N 1.573 124.519 122.820 0.210 0.000 2.249 29 A HA 0.630 4.950 4.320 0.000 0.000 0.281 29 A C 0.705 178.397 177.584 0.179 0.000 1.127 29 A CA 0.262 52.407 52.037 0.179 0.000 0.833 29 A CB 0.178 19.232 19.000 0.091 0.000 1.140 29 A HN 1.382 nan 8.150 nan 0.000 0.502 30 S N -0.913 114.790 115.700 0.005 0.000 2.451 30 S HA 0.516 4.986 4.470 0.000 0.000 0.301 30 S C -0.086 174.404 174.600 -0.184 0.000 1.116 30 S CA -0.492 57.535 58.200 -0.289 0.000 1.093 30 S CB 0.416 63.453 63.200 -0.273 0.000 1.017 30 S HN 0.732 nan 8.310 nan 0.000 0.482 31 T N 4.799 119.213 114.554 -0.233 0.000 2.870 31 T HA 0.425 4.775 4.350 0.000 0.000 0.300 31 T C 0.816 175.432 174.700 -0.141 0.000 0.989 31 T CA 0.406 62.423 62.100 -0.139 0.000 1.139 31 T CB 0.498 69.297 68.868 -0.115 0.000 0.920 31 T HN 0.980 nan 8.240 nan 0.000 0.537 32 T N 2.165 116.666 114.554 -0.089 0.000 14.097 32 T HA -0.189 4.161 4.350 0.000 0.000 0.419 32 T C -0.005 174.660 174.700 -0.057 0.000 1.443 32 T CA 0.088 62.142 62.100 -0.077 0.000 2.338 32 T CB -0.992 67.819 68.868 -0.096 0.000 2.759 32 T HN 0.674 nan 8.240 nan 0.000 0.288 33 Q N 2.491 122.262 119.800 -0.049 0.000 2.274 33 Q HA 0.391 4.731 4.340 0.000 0.000 0.256 33 Q C 0.485 176.493 176.000 0.012 0.000 0.927 33 Q CA -0.297 55.498 55.803 -0.013 0.000 0.939 33 Q CB 0.868 29.612 28.738 0.010 0.000 1.201 33 Q HN 0.473 nan 8.270 nan 0.000 0.426 34 D N 2.239 122.648 120.400 0.015 0.000 2.264 34 D HA -0.168 4.472 4.640 0.000 0.000 0.208 34 D C 0.969 177.296 176.300 0.044 0.000 0.966 34 D CA 1.113 55.128 54.000 0.024 0.000 0.864 34 D CB 0.382 41.192 40.800 0.018 0.000 0.933 34 D HN 0.606 nan 8.370 nan 0.000 0.499 35 Q N 0.290 120.126 119.800 0.059 0.000 1.993 35 Q HA -0.081 4.259 4.340 0.000 0.000 0.202 35 Q C 1.236 177.294 176.000 0.097 0.000 0.984 35 Q CA 0.511 56.361 55.803 0.079 0.000 0.837 35 Q CB -0.214 28.590 28.738 0.109 0.000 0.902 35 Q HN 0.188 nan 8.270 nan 0.000 0.423 36 C N 2.431 121.816 119.300 0.142 0.000 2.592 36 C HA 0.095 4.555 4.460 0.000 0.000 0.408 36 C C 0.082 175.182 174.990 0.183 0.000 1.436 36 C CA 0.162 59.288 59.018 0.180 0.000 1.595 36 C CB -1.151 26.743 27.740 0.257 0.000 2.487 36 C HN 0.222 nan 8.230 nan 0.000 0.610 37 K N 3.402 123.907 120.400 0.176 0.000 2.444 37 K HA 0.817 5.137 4.320 0.000 0.000 0.252 37 K C -1.440 175.249 176.600 0.148 0.000 0.993 37 K CA -0.807 55.589 56.287 0.181 0.000 0.847 37 K CB 1.882 34.428 32.500 0.077 0.000 1.340 37 K HN 0.497 nan 8.250 nan 0.000 0.446 38 L N 0.257 121.537 121.223 0.094 0.000 2.464 38 L HA 0.498 4.838 4.340 0.000 0.000 0.266 38 L C -1.623 175.204 176.870 -0.072 0.000 0.965 38 L CA 0.140 54.928 54.840 -0.086 0.000 0.833 38 L CB 2.369 44.204 42.059 -0.373 0.000 1.296 38 L HN 0.566 nan 8.230 nan 0.000 0.405 39 T N 5.761 120.259 114.554 -0.093 0.000 2.841 39 T HA 0.761 5.111 4.350 0.000 0.000 0.285 39 T C -1.396 173.274 174.700 -0.050 0.000 0.991 39 T CA -0.298 61.769 62.100 -0.055 0.000 0.966 39 T CB 1.332 70.178 68.868 -0.037 0.000 0.962 39 T HN 0.580 nan 8.240 nan 0.000 0.438 40 L N 2.686 123.882 121.223 -0.044 0.000 2.482 40 L HA 0.520 4.860 4.340 0.000 0.000 0.263 40 L C -1.620 175.230 176.870 -0.034 0.000 0.957 40 L CA -0.443 54.370 54.840 -0.044 0.000 0.836 40 L CB 2.160 44.136 42.059 -0.138 0.000 1.324 40 L HN 0.542 nan 8.230 nan 0.000 0.406 41 D N 5.728 126.125 120.400 -0.005 0.000 2.198 41 D HA 0.497 5.137 4.640 0.000 0.000 0.245 41 D C -0.574 175.701 176.300 -0.042 0.000 1.079 41 D CA 0.113 54.102 54.000 -0.018 0.000 0.854 41 D CB 2.252 43.044 40.800 -0.012 0.000 1.148 41 D HN 0.402 nan 8.370 nan 0.000 0.456 42 I N 1.909 122.469 120.570 -0.017 0.000 2.619 42 I HA 0.049 4.219 4.170 0.000 0.000 0.292 42 I C -0.064 176.140 176.117 0.145 0.000 1.100 42 I CA -0.812 60.522 61.300 0.057 0.000 1.043 42 I CB 2.488 40.471 38.000 -0.029 0.000 1.239 42 I HN 0.139 nan 8.210 nan 0.000 0.420 43 N N 5.167 124.005 118.700 0.230 0.000 2.434 43 N HA 0.040 4.780 4.740 0.000 0.000 0.273 43 N C 0.847 176.463 175.510 0.175 0.000 1.210 43 N CA 0.282 53.406 53.050 0.123 0.000 0.992 43 N CB 0.963 39.465 38.487 0.026 0.000 1.355 43 N HN 0.434 nan 8.380 nan 0.000 0.495 44 V N 3.504 123.508 119.914 0.150 0.000 2.324 44 V HA -0.246 3.874 4.120 0.000 0.000 0.250 44 V C 2.091 178.254 176.094 0.115 0.000 1.060 44 V CA 1.713 64.107 62.300 0.156 0.000 1.042 44 V CB -0.367 31.522 31.823 0.110 0.000 0.650 44 V HN 0.663 nan 8.190 nan 0.000 0.450 45 E N -0.480 119.764 120.200 0.074 0.000 2.171 45 E HA -0.195 4.155 4.350 0.000 0.000 0.197 45 E C 1.917 178.540 176.600 0.037 0.000 0.997 45 E CA 1.123 57.550 56.400 0.044 0.000 0.810 45 E CB -0.057 29.660 29.700 0.029 0.000 0.738 45 E HN 0.533 nan 8.360 nan 0.000 0.467 46 L N -0.980 120.269 121.223 0.043 0.000 2.585 46 L HA 0.189 4.529 4.340 0.000 0.000 0.226 46 L C 0.166 177.106 176.870 0.117 0.000 1.113 46 L CA 0.041 54.887 54.840 0.011 0.000 0.876 46 L CB 0.477 42.474 42.059 -0.104 0.000 1.072 46 L HN 0.039 nan 8.230 nan 0.000 0.468 47 F N 1.119 121.075 119.950 0.010 0.000 3.692 47 F HA 0.328 4.855 4.527 0.000 0.000 0.410 47 F C -2.801 173.075 175.800 0.126 0.000 1.124 47 F CA -1.277 56.782 58.000 0.098 0.000 1.474 47 F CB 0.829 39.979 39.000 0.251 0.000 2.346 47 F HN -0.218 nan 8.300 nan 0.000 0.789 48 P HA 0.188 nan 4.420 nan 0.000 0.266 48 P C -1.118 176.196 177.300 0.024 0.000 1.193 48 P CA 0.076 63.178 63.100 0.003 0.000 0.770 48 P CB 1.124 32.782 31.700 -0.069 0.000 0.836 49 V N 1.750 121.736 119.914 0.121 0.000 2.623 49 V HA 0.687 4.807 4.120 0.000 0.000 0.304 49 V C -0.064 176.079 176.094 0.081 0.000 1.054 49 V CA -0.716 61.668 62.300 0.141 0.000 0.882 49 V CB 1.760 33.710 31.823 0.211 0.000 1.002 49 V HN 0.685 nan 8.190 nan 0.000 0.424 50 A N 3.199 126.056 122.820 0.061 0.000 2.354 50 A HA 0.980 5.300 4.320 0.000 0.000 0.321 50 A C 0.240 177.855 177.584 0.052 0.000 1.125 50 A CA -0.218 51.847 52.037 0.046 0.000 0.799 50 A CB 1.489 20.505 19.000 0.027 0.000 1.293 50 A HN 1.526 nan 8.150 nan 0.000 0.452 51 A N 0.283 123.130 122.820 0.045 0.000 2.483 51 A HA 0.431 4.751 4.320 0.000 0.000 0.238 51 A C 0.841 178.452 177.584 0.045 0.000 1.070 51 A CA 0.844 52.908 52.037 0.046 0.000 0.770 51 A CB -0.228 18.795 19.000 0.039 0.000 1.008 51 A HN 1.211 nan 8.150 nan 0.000 0.497 52 Q N -0.849 118.981 119.800 0.049 0.000 2.416 52 Q HA -0.193 4.147 4.340 0.000 0.000 0.235 52 Q C -0.313 175.719 176.000 0.053 0.000 0.773 52 Q CA 1.342 57.173 55.803 0.047 0.000 1.286 52 Q CB -1.143 27.616 28.738 0.036 0.000 1.556 52 Q HN 0.942 nan 8.270 nan 0.000 0.650 53 D N 0.410 120.849 120.400 0.064 0.000 2.393 53 D HA 0.282 4.922 4.640 0.000 0.000 0.246 53 D C 0.478 176.835 176.300 0.094 0.000 1.275 53 D CA 0.623 54.668 54.000 0.075 0.000 0.979 53 D CB 0.641 41.494 40.800 0.088 0.000 1.101 53 D HN 0.232 nan 8.370 nan 0.000 0.505 54 S N -0.300 115.464 115.700 0.107 0.000 2.614 54 S HA 0.642 5.112 4.470 0.000 0.000 0.288 54 S C -0.865 173.831 174.600 0.159 0.000 1.137 54 S CA -0.971 57.304 58.200 0.124 0.000 0.992 54 S CB 0.757 64.010 63.200 0.087 0.000 1.026 54 S HN 0.298 nan 8.310 nan 0.000 0.486 55 L N 2.730 124.075 121.223 0.203 0.000 2.372 55 L HA 0.463 4.803 4.340 0.000 0.000 0.274 55 L C -0.347 176.670 176.870 0.245 0.000 0.988 55 L CA -0.693 54.273 54.840 0.210 0.000 0.833 55 L CB 2.223 44.374 42.059 0.154 0.000 1.236 55 L HN 0.713 nan 8.230 nan 0.000 0.410 56 T N 2.763 117.438 114.554 0.203 0.000 2.743 56 T HA 0.197 4.547 4.350 0.000 0.000 0.290 56 T C 0.201 175.027 174.700 0.210 0.000 0.908 56 T CA -0.160 62.064 62.100 0.206 0.000 1.092 56 T CB 0.560 69.529 68.868 0.169 0.000 0.882 56 T HN 0.190 nan 8.240 nan 0.000 0.531 57 V N 5.269 125.334 119.914 0.253 0.000 2.277 57 V HA 0.241 4.361 4.120 0.000 0.000 0.269 57 V C 0.516 176.699 176.094 0.148 0.000 1.036 57 V CA -0.654 61.732 62.300 0.144 0.000 0.821 57 V CB 0.768 32.614 31.823 0.038 0.000 1.052 57 V HN 0.882 nan 8.190 nan 0.000 0.462 58 T N 6.074 120.650 114.554 0.036 0.000 2.744 58 T HA 0.486 4.836 4.350 0.000 0.000 0.291 58 T C 1.291 175.997 174.700 0.009 0.000 0.957 58 T CA -0.201 61.908 62.100 0.016 0.000 1.002 58 T CB 1.614 70.454 68.868 -0.045 0.000 0.919 58 T HN 0.324 nan 8.240 nan 0.000 0.468 59 I N 2.130 122.800 120.570 0.167 0.000 2.185 59 I HA 0.155 4.325 4.170 0.000 0.000 0.235 59 I C 1.599 177.774 176.117 0.096 0.000 1.069 59 I CA 0.674 62.063 61.300 0.148 0.000 1.354 59 I CB -0.490 37.663 38.000 0.255 0.000 1.093 59 I HN 0.869 nan 8.210 nan 0.000 0.411 60 A N 0.766 123.659 122.820 0.121 0.000 6.890 60 A HA -0.203 4.117 4.320 0.000 0.000 0.242 60 A C 0.565 178.234 177.584 0.141 0.000 2.184 60 A CA 0.606 52.700 52.037 0.094 0.000 0.705 60 A CB -1.298 17.714 19.000 0.020 0.000 0.983 60 A HN 1.014 nan 8.150 nan 0.000 0.384 61 S N -1.886 113.889 115.700 0.126 0.000 2.586 61 S HA 0.613 5.083 4.470 0.000 0.000 0.218 61 S C -0.385 174.295 174.600 0.133 0.000 0.761 61 S CA 1.011 59.338 58.200 0.211 0.000 0.999 61 S CB -0.793 62.519 63.200 0.187 0.000 1.634 61 S HN 2.631 nan 8.310 nan 0.000 0.482 62 S N 0.263 115.938 115.700 -0.041 0.000 2.656 62 S HA 0.685 5.155 4.470 0.000 0.000 0.265 62 S C -0.466 173.956 174.600 -0.297 0.000 1.110 62 S CA -1.037 57.093 58.200 -0.116 0.000 0.821 62 S CB 0.139 63.324 63.200 -0.026 0.000 1.099 62 S HN 0.942 nan 8.310 nan 0.000 0.471 77 R N 1.425 121.973 120.500 0.079 0.000 3.229 77 R HA -0.077 4.263 4.340 0.000 0.000 0.558 77 R C 0.277 176.640 176.300 0.104 0.000 0.879 77 R CA 0.445 56.590 56.100 0.074 0.000 1.671 77 R CB -1.159 29.174 30.300 0.055 0.000 2.047 77 R HN 0.621 nan 8.270 nan 0.000 0.564 78 S N 0.253 116.013 115.700 0.100 0.000 2.587 78 S HA 0.238 4.708 4.470 0.000 0.000 0.260 78 S C -0.167 174.549 174.600 0.194 0.000 1.353 78 S CA -0.136 58.150 58.200 0.144 0.000 0.995 78 S CB 0.695 63.963 63.200 0.112 0.000 0.912 78 S HN 0.506 nan 8.310 nan 0.000 0.568 79 W N 1.327 122.639 121.300 0.020 0.000 2.570 79 W HA 0.622 5.282 4.660 -0.000 0.000 0.337 79 W C -0.319 176.208 176.519 0.014 0.000 1.067 79 W CA -1.067 56.288 57.345 0.017 0.000 1.229 79 W CB 1.098 30.572 29.460 0.023 0.000 1.355 79 W HN 0.684 nan 8.180 nan 0.000 0.555 80 R N 5.565 125.525 120.500 -0.901 0.000 2.494 80 R HA 0.309 4.649 4.340 0.000 0.000 0.305 80 R C -1.794 173.727 176.300 -1.299 0.000 0.959 80 R CA -1.434 54.171 56.100 -0.825 0.000 0.864 80 R CB 1.879 31.929 30.300 -0.417 0.000 1.159 80 R HN 0.338 nan 8.270 nan 0.000 0.446 81 P HA 0.044 nan 4.420 nan 0.000 0.203 81 P C -1.814 175.299 177.300 -0.311 0.000 1.211 81 P CA 0.782 63.511 63.100 -0.618 0.000 0.913 81 P CB -0.575 30.984 31.700 -0.235 0.000 0.745 82 P HA 0.207 nan 4.420 nan 0.000 0.341 82 P C 0.488 177.712 177.300 -0.128 0.000 1.349 82 P CA -0.190 62.839 63.100 -0.118 0.000 0.830 82 P CB 0.016 31.676 31.700 -0.068 0.000 1.986 83 Q N -1.932 117.816 119.800 -0.086 0.000 2.049 83 Q HA -0.319 4.021 4.340 0.000 0.000 0.174 83 Q C 1.497 177.452 176.000 -0.075 0.000 2.917 83 Q CA 1.869 57.626 55.803 -0.076 0.000 0.245 83 Q CB -2.342 26.345 28.738 -0.084 0.000 0.250 83 Q HN 0.500 nan 8.270 nan 0.000 0.396 84 A N 0.079 122.839 122.820 -0.100 0.000 2.238 84 A HA 0.323 4.643 4.320 0.000 0.000 0.208 84 A C 1.769 179.311 177.584 -0.070 0.000 1.177 84 A CA 1.115 53.099 52.037 -0.088 0.000 0.804 84 A CB -0.166 18.767 19.000 -0.112 0.000 0.823 84 A HN 0.563 nan 8.150 nan 0.000 0.482 85 G N -0.836 107.924 108.800 -0.067 0.000 2.777 85 G HA2 -0.020 3.940 3.960 0.000 0.000 0.211 85 G HA3 -0.020 3.940 3.960 0.000 0.000 0.211 85 G C 0.977 175.862 174.900 -0.026 0.000 1.149 85 G CA 0.941 46.018 45.100 -0.038 0.000 0.785 85 G HN 0.521 nan 8.290 nan 0.000 0.536 86 D N -0.790 119.591 120.400 -0.033 0.000 2.305 86 D HA 0.143 4.783 4.640 0.000 0.000 0.206 86 D C 2.383 178.669 176.300 -0.024 0.000 0.974 86 D CA 0.497 54.482 54.000 -0.025 0.000 0.871 86 D CB 0.409 41.193 40.800 -0.027 0.000 0.947 86 D HN 0.231 nan 8.370 nan 0.000 0.516 87 R N -0.657 119.825 120.500 -0.030 0.000 1.895 87 R HA 0.223 4.563 4.340 0.000 0.000 0.129 87 R C 0.875 177.158 176.300 -0.027 0.000 2.021 87 R CA 0.403 56.486 56.100 -0.028 0.000 1.709 87 R CB -0.401 29.879 30.300 -0.033 0.000 1.397 87 R HN -0.052 nan 8.270 nan 0.000 0.484 88 S N 2.612 118.291 115.700 -0.035 0.000 3.612 88 S HA 0.055 4.525 4.470 0.000 0.000 0.214 88 S C 0.449 175.031 174.600 -0.031 0.000 1.178 88 S CA 0.084 58.263 58.200 -0.035 0.000 1.121 88 S CB -1.093 62.080 63.200 -0.046 0.000 1.344 88 S HN 0.215 nan 8.310 nan 0.000 0.447 89 L N 1.456 122.668 121.223 -0.017 0.000 2.544 89 L HA 0.171 4.511 4.340 0.000 0.000 0.240 89 L C 1.668 178.544 176.870 0.010 0.000 1.421 89 L CA -0.303 54.536 54.840 -0.002 0.000 1.206 89 L CB -0.678 41.383 42.059 0.003 0.000 1.463 89 L HN 0.617 nan 8.230 nan 0.000 0.437 90 A N 0.429 123.248 122.820 -0.002 0.000 2.264 90 A HA -0.109 4.211 4.320 0.000 0.000 0.207 90 A C 0.721 178.367 177.584 0.103 0.000 1.196 90 A CA 0.495 52.542 52.037 0.017 0.000 0.778 90 A CB -0.705 18.266 19.000 -0.048 0.000 0.779 90 A HN 0.694 nan 8.150 nan 0.000 0.483 91 D N -0.690 119.777 120.400 0.112 0.000 2.781 91 D HA 0.150 4.790 4.640 0.000 0.000 0.254 91 D C -0.353 176.056 176.300 0.182 0.000 1.213 91 D CA -0.515 53.618 54.000 0.222 0.000 0.994 91 D CB -0.048 40.842 40.800 0.149 0.000 1.019 91 D HN 0.141 nan 8.370 nan 0.000 0.514 92 D N 0.646 121.103 120.400 0.095 0.000 2.355 92 D HA -0.040 4.600 4.640 0.000 0.000 0.253 92 D C -0.340 175.760 176.300 -0.334 0.000 1.187 92 D CA 0.518 54.413 54.000 -0.176 0.000 0.900 92 D CB 0.104 40.712 40.800 -0.321 0.000 0.915 92 D HN 0.432 nan 8.370 nan 0.000 0.516 93 Y N -0.485 119.841 120.300 0.043 0.000 2.662 93 Y HA 0.216 4.766 4.550 0.000 0.000 0.335 93 Y C 1.210 177.164 175.900 0.090 0.000 1.066 93 Y CA -1.206 56.935 58.100 0.067 0.000 1.116 93 Y CB 0.930 39.422 38.460 0.053 0.000 1.308 93 Y HN -0.329 nan 8.280 nan 0.000 0.502 94 D N -0.834 119.759 120.400 0.321 0.000 2.468 94 D HA -0.063 4.577 4.640 0.000 0.000 0.243 94 D C -0.264 176.170 176.300 0.223 0.000 0.994 94 D CA 0.755 54.923 54.000 0.281 0.000 0.932 94 D CB -0.271 40.771 40.800 0.404 0.000 1.078 94 D HN 0.465 nan 8.370 nan 0.000 0.473 95 Y N 1.415 121.714 120.300 -0.002 0.000 2.359 95 Y HA 0.270 4.820 4.550 0.000 0.000 0.334 95 Y C -0.504 175.298 175.900 -0.164 0.000 1.058 95 Y CA -0.218 57.757 58.100 -0.207 0.000 1.244 95 Y CB 0.762 38.802 38.460 -0.700 0.000 1.187 95 Y HN -0.324 nan 8.280 nan 0.000 0.510 96 V N 7.982 127.969 119.914 0.122 0.000 2.558 96 V HA 0.175 4.295 4.120 0.000 0.000 0.261 96 V C -0.135 176.015 176.094 0.094 0.000 0.958 96 V CA -0.730 61.630 62.300 0.100 0.000 0.852 96 V CB 0.382 32.268 31.823 0.106 0.000 1.067 96 V HN 0.902 nan 8.190 nan 0.000 0.468 97 M N 2.401 122.036 119.600 0.058 0.000 2.159 97 M HA 0.530 5.010 4.480 0.000 0.000 0.293 97 M C -0.695 175.656 176.300 0.085 0.000 1.186 97 M CA -0.331 54.934 55.300 -0.058 0.000 1.073 97 M CB 1.144 33.430 32.600 -0.523 0.000 1.419 97 M HN 0.602 nan 8.290 nan 0.000 0.490 98 Y N -0.078 120.257 120.300 0.058 0.000 2.323 98 Y HA 0.603 5.153 4.550 -0.000 0.000 0.322 98 Y C -0.961 175.024 175.900 0.141 0.000 1.133 98 Y CA -0.873 57.196 58.100 -0.051 0.000 1.093 98 Y CB 1.075 39.275 38.460 -0.434 0.000 1.203 98 Y HN 0.652 nan 8.280 nan 0.000 0.427 99 G N 2.354 110.956 108.800 -0.331 0.000 2.730 99 G HA2 0.603 4.563 3.960 0.000 0.000 0.289 99 G HA3 0.603 4.563 3.960 0.000 0.000 0.289 99 G C -1.422 173.082 174.900 -0.659 0.000 1.341 99 G CA -1.057 43.596 45.100 -0.744 0.000 0.932 99 G HN 0.497 nan 8.290 nan 0.000 0.481 100 T N 0.434 114.735 114.554 -0.421 0.000 2.824 100 T HA 0.570 4.920 4.350 0.000 0.000 0.280 100 T C 0.365 175.143 174.700 0.129 0.000 0.995 100 T CA -0.003 62.007 62.100 -0.150 0.000 1.009 100 T CB 1.595 70.379 68.868 -0.140 0.000 0.955 100 T HN 0.877 nan 8.240 nan 0.000 0.452 101 A N 2.905 125.834 122.820 0.182 0.000 2.544 101 A HA 0.317 4.637 4.320 0.000 0.000 0.301 101 A C 0.392 177.988 177.584 0.020 0.000 1.368 101 A CA -0.365 51.694 52.037 0.036 0.000 1.045 101 A CB -0.860 18.135 19.000 -0.009 0.000 1.129 101 A HN 1.019 nan 8.150 nan 0.000 0.540 102 Y N 1.264 121.516 120.300 -0.080 0.000 2.583 102 Y HA 0.310 4.860 4.550 0.000 0.000 0.294 102 Y C 0.442 176.338 175.900 -0.006 0.000 1.170 102 Y CA -0.920 57.154 58.100 -0.042 0.000 1.265 102 Y CB -0.120 38.325 38.460 -0.024 0.000 1.119 102 Y HN 0.443 nan 8.280 nan 0.000 0.522 103 K N 1.985 122.179 120.400 -0.345 0.000 2.272 103 K HA -0.156 4.164 4.320 0.000 0.000 0.259 103 K C -1.107 175.397 176.600 -0.160 0.000 1.280 103 K CA 0.688 56.798 56.287 -0.294 0.000 1.275 103 K CB -0.419 31.885 32.500 -0.327 0.000 0.800 103 K HN 0.342 nan 8.250 nan 0.000 0.484 104 F N 2.767 122.532 119.950 -0.309 0.000 2.566 104 F HA 0.019 4.546 4.527 -0.000 0.000 0.349 104 F C 0.602 176.393 175.800 -0.015 0.000 1.245 104 F CA -0.319 57.553 58.000 -0.214 0.000 1.169 104 F CB 0.068 38.811 39.000 -0.427 0.000 1.470 104 F HN 0.343 nan 8.300 nan 0.000 0.634 105 E N 2.245 122.442 120.200 -0.005 0.000 2.026 105 E HA -0.072 4.278 4.350 0.000 0.000 0.249 105 E C 1.216 177.830 176.600 0.024 0.000 1.273 105 E CA 0.297 56.687 56.400 -0.018 0.000 0.991 105 E CB -0.262 29.390 29.700 -0.080 0.000 1.076 105 E HN 0.594 nan 8.360 nan 0.000 0.438 106 E N 1.365 121.620 120.200 0.092 0.000 2.209 106 E HA -0.162 4.188 4.350 0.000 0.000 0.196 106 E C 0.569 177.201 176.600 0.053 0.000 0.993 106 E CA 0.818 57.286 56.400 0.114 0.000 0.819 106 E CB 0.018 29.797 29.700 0.132 0.000 0.745 106 E HN 0.275 nan 8.360 nan 0.000 0.477 107 V N 0.989 120.915 119.914 0.019 0.000 4.654 107 V HA -0.251 3.869 4.120 0.000 0.000 0.261 107 V C 0.276 176.378 176.094 0.015 0.000 0.471 107 V CA 1.001 63.305 62.300 0.007 0.000 0.802 107 V CB -2.761 29.063 31.823 0.002 0.000 0.768 107 V HN 0.394 nan 8.190 nan 0.000 1.286 108 S N 0.238 115.949 115.700 0.019 0.000 2.519 108 S HA 0.415 4.885 4.470 0.000 0.000 0.310 108 S C 0.886 175.493 174.600 0.013 0.000 1.201 108 S CA 0.175 58.388 58.200 0.020 0.000 1.179 108 S CB 0.832 64.044 63.200 0.021 0.000 1.104 108 S HN 0.762 nan 8.310 nan 0.000 0.527 109 K N 2.070 122.478 120.400 0.013 0.000 4.289 109 K HA -0.291 4.029 4.320 0.000 0.000 0.230 109 K C 0.289 176.895 176.600 0.011 0.000 0.717 109 K CA 2.079 58.373 56.287 0.012 0.000 0.703 109 K CB -1.352 31.155 32.500 0.012 0.000 0.779 109 K HN 0.685 nan 8.250 nan 0.000 0.801 110 D N 0.368 120.775 120.400 0.012 0.000 2.473 110 D HA 0.196 4.836 4.640 0.000 0.000 0.230 110 D C 0.553 176.862 176.300 0.015 0.000 1.097 110 D CA 0.231 54.239 54.000 0.014 0.000 0.861 110 D CB 0.460 41.270 40.800 0.017 0.000 1.114 110 D HN 0.118 nan 8.370 nan 0.000 0.500 111 L N 0.940 122.170 121.223 0.012 0.000 2.468 111 L HA 0.408 4.748 4.340 0.000 0.000 0.254 111 L C 0.185 177.045 176.870 -0.017 0.000 1.171 111 L CA -0.462 54.381 54.840 0.005 0.000 0.809 111 L CB 1.067 43.129 42.059 0.005 0.000 1.155 111 L HN -0.261 nan 8.230 nan 0.000 0.473 112 I N 1.309 121.851 120.570 -0.046 0.000 2.495 112 I HA 0.334 4.504 4.170 0.000 0.000 0.277 112 I C -0.053 175.993 176.117 -0.119 0.000 1.045 112 I CA -0.132 61.124 61.300 -0.073 0.000 1.135 112 I CB 1.490 39.439 38.000 -0.085 0.000 1.241 112 I HN 0.604 nan 8.210 nan 0.000 0.469 113 A N 6.511 129.271 122.820 -0.099 0.000 2.366 113 A HA 0.738 5.058 4.320 0.000 0.000 0.272 113 A C -0.184 177.282 177.584 -0.198 0.000 1.135 113 A CA -0.355 51.580 52.037 -0.170 0.000 0.804 113 A CB 0.592 19.506 19.000 -0.144 0.000 1.064 113 A HN 0.562 nan 8.150 nan 0.000 0.499 114 V N 0.276 119.981 119.914 -0.349 0.000 2.656 114 V HA 0.761 4.881 4.120 0.000 0.000 0.307 114 V C -1.243 174.522 176.094 -0.548 0.000 1.051 114 V CA -0.928 61.158 62.300 -0.356 0.000 0.893 114 V CB 1.039 32.645 31.823 -0.361 0.000 0.999 114 V HN 0.700 nan 8.190 nan 0.000 0.426 115 Y N 2.697 122.634 120.300 -0.605 0.000 2.429 115 Y HA 0.778 5.329 4.550 0.000 0.000 0.342 115 Y C -0.572 174.812 175.900 -0.859 0.000 1.004 115 Y CA -0.658 57.000 58.100 -0.737 0.000 1.075 115 Y CB 2.285 40.062 38.460 -1.138 0.000 1.214 115 Y HN 0.712 nan 8.280 nan 0.000 0.455 116 Y N 0.330 120.531 120.300 -0.165 0.000 2.492 116 Y HA 0.431 4.981 4.550 -0.000 0.000 0.346 116 Y C -0.413 175.444 175.900 -0.072 0.000 0.997 116 Y CA -1.038 56.935 58.100 -0.211 0.000 1.025 116 Y CB 2.464 40.640 38.460 -0.473 0.000 1.263 116 Y HN 0.477 nan 8.280 nan 0.000 0.454 117 S N 3.527 119.236 115.700 0.015 0.000 2.530 117 S HA 0.535 5.005 4.470 0.000 0.000 0.322 117 S C -1.377 172.945 174.600 -0.464 0.000 1.085 117 S CA -0.539 57.568 58.200 -0.156 0.000 1.096 117 S CB -0.123 62.985 63.200 -0.153 0.000 0.988 117 S HN 0.485 nan 8.310 nan 0.000 0.466 118 F N 3.602 123.538 119.950 -0.023 0.000 2.359 118 F HA 0.434 4.961 4.527 0.000 0.000 0.355 118 F C 1.530 177.273 175.800 -0.096 0.000 1.132 118 F CA -0.448 57.494 58.000 -0.096 0.000 1.246 118 F CB 0.533 39.491 39.000 -0.069 0.000 1.569 118 F HN 0.892 nan 8.300 nan 0.000 0.561 119 G N 1.490 110.268 108.800 -0.036 0.000 2.412 119 G HA2 0.006 3.966 3.960 0.000 0.000 0.297 119 G HA3 0.006 3.966 3.960 0.000 0.000 0.297 119 G C 1.170 176.045 174.900 -0.042 0.000 0.965 119 G CA 0.642 45.709 45.100 -0.054 0.000 1.134 119 G HN 1.529 nan 8.290 nan 0.000 0.511 120 G N -1.738 107.024 108.800 -0.063 0.000 2.241 120 G HA2 -0.234 3.726 3.960 0.000 0.000 0.244 120 G HA3 -0.234 3.726 3.960 0.000 0.000 0.244 120 G C 0.497 175.379 174.900 -0.030 0.000 0.998 120 G CA 0.352 45.411 45.100 -0.069 0.000 0.621 120 G HN 1.345 nan 8.290 nan 0.000 0.519 121 L N 1.808 123.053 121.223 0.037 0.000 2.315 121 L HA 0.563 4.903 4.340 0.000 0.000 0.283 121 L C 0.800 177.798 176.870 0.213 0.000 1.089 121 L CA -0.486 54.412 54.840 0.097 0.000 0.833 121 L CB 0.865 43.001 42.059 0.128 0.000 1.170 121 L HN 0.124 nan 8.230 nan 0.000 0.442 122 L N 4.550 125.873 121.223 0.166 0.000 2.352 122 L HA 0.688 5.028 4.340 0.000 0.000 0.269 122 L C -0.154 176.872 176.870 0.260 0.000 1.034 122 L CA -0.503 54.470 54.840 0.221 0.000 0.806 122 L CB 1.700 43.876 42.059 0.195 0.000 1.244 122 L HN 0.645 nan 8.230 nan 0.000 0.447 123 M N 2.955 122.718 119.600 0.271 0.000 2.324 123 M HA 0.463 4.943 4.480 0.000 0.000 0.288 123 M C -1.632 174.668 176.300 -0.000 0.000 1.097 123 M CA -0.499 54.916 55.300 0.192 0.000 0.928 123 M CB 2.323 35.179 32.600 0.426 0.000 1.648 123 M HN 0.617 nan 8.290 nan 0.000 0.460 124 R N 5.669 126.077 120.500 -0.154 0.000 2.472 124 R HA 0.509 4.849 4.340 0.000 0.000 0.294 124 R C -1.989 174.094 176.300 -0.361 0.000 1.243 124 R CA -0.374 55.456 56.100 -0.451 0.000 1.023 124 R CB 1.104 31.028 30.300 -0.626 0.000 1.157 124 R HN 0.907 nan 8.270 nan 0.000 0.530 125 L N 2.035 123.045 121.223 -0.354 0.000 2.439 125 L HA 0.428 4.768 4.340 0.000 0.000 0.261 125 L C 0.161 176.861 176.870 -0.284 0.000 1.153 125 L CA -0.106 54.564 54.840 -0.283 0.000 0.808 125 L CB 1.146 43.007 42.059 -0.330 0.000 1.126 125 L HN 0.556 nan 8.230 nan 0.000 0.460 126 E N -0.115 119.974 120.200 -0.184 0.000 2.278 126 E HA 0.552 4.902 4.350 0.000 0.000 0.272 126 E C -0.664 175.886 176.600 -0.083 0.000 0.890 126 E CA -0.141 56.179 56.400 -0.133 0.000 0.770 126 E CB 1.970 31.621 29.700 -0.083 0.000 1.212 126 E HN 0.713 nan 8.360 nan 0.000 0.415 127 G N 2.742 111.485 108.800 -0.094 0.000 3.078 127 G HA2 0.111 4.071 3.960 0.000 0.000 0.131 127 G HA3 0.111 4.071 3.960 0.000 0.000 0.131 127 G C -0.029 174.870 174.900 -0.001 0.000 1.219 127 G CA 0.364 45.441 45.100 -0.038 0.000 1.319 127 G HN 0.483 nan 8.290 nan 0.000 0.653 128 N N -2.359 116.315 118.700 -0.043 0.000 2.351 128 N HA -0.047 4.693 4.740 0.000 0.000 0.327 128 N C 1.088 176.624 175.510 0.043 0.000 0.832 128 N CA 0.733 53.804 53.050 0.034 0.000 0.596 128 N CB -0.268 38.295 38.487 0.127 0.000 2.321 128 N HN 0.505 nan 8.380 nan 0.000 1.009 129 Y N 0.713 121.026 120.300 0.022 0.000 2.471 129 Y HA 0.487 5.037 4.550 0.000 0.000 0.286 129 Y C 1.222 177.149 175.900 0.046 0.000 1.188 129 Y CA -0.089 58.034 58.100 0.039 0.000 1.286 129 Y CB -0.094 38.403 38.460 0.060 0.000 1.072 129 Y HN -0.173 nan 8.280 nan 0.000 0.517 130 R N 0.344 120.683 120.500 -0.269 0.000 2.334 130 R HA 0.084 4.424 4.340 0.000 0.000 0.220 130 R C 1.191 177.439 176.300 -0.086 0.000 0.917 130 R CA 0.031 56.008 56.100 -0.205 0.000 1.073 130 R CB -0.201 29.891 30.300 -0.346 0.000 1.056 130 R HN 0.320 nan 8.270 nan 0.000 0.506 131 N N 1.129 119.801 118.700 -0.047 0.000 2.060 131 N HA -0.179 4.561 4.740 0.000 0.000 0.195 131 N C 1.220 176.729 175.510 -0.001 0.000 1.028 131 N CA 1.501 54.537 53.050 -0.023 0.000 0.861 131 N CB 0.051 38.536 38.487 -0.002 0.000 1.029 131 N HN 0.264 nan 8.380 nan 0.000 0.428 132 L N 0.198 121.436 121.223 0.026 0.000 2.640 132 L HA 0.186 4.526 4.340 0.000 0.000 0.230 132 L C 1.453 178.359 176.870 0.059 0.000 1.123 132 L CA -0.166 54.698 54.840 0.040 0.000 0.900 132 L CB 0.060 42.146 42.059 0.046 0.000 1.146 132 L HN -0.027 nan 8.230 nan 0.000 0.484 133 N N 0.045 118.782 118.700 0.062 0.000 2.124 133 N HA -0.007 4.733 4.740 0.000 0.000 0.188 133 N C 0.692 176.253 175.510 0.084 0.000 1.045 133 N CA 0.900 54.007 53.050 0.095 0.000 0.846 133 N CB 0.027 38.580 38.487 0.110 0.000 1.020 133 N HN 0.180 nan 8.380 nan 0.000 0.432 134 N N 0.560 119.282 118.700 0.036 0.000 2.489 134 N HA 0.293 5.033 4.740 0.000 0.000 0.284 134 N C -0.442 175.094 175.510 0.043 0.000 1.158 134 N CA -0.368 52.711 53.050 0.048 0.000 0.965 134 N CB 1.234 39.711 38.487 -0.017 0.000 1.195 134 N HN 0.014 nan 8.380 nan 0.000 0.506 135 L N 1.228 122.505 121.223 0.090 0.000 2.418 135 L HA 0.218 4.558 4.340 0.000 0.000 0.265 135 L C 1.432 178.309 176.870 0.012 0.000 1.143 135 L CA -0.026 54.859 54.840 0.075 0.000 0.809 135 L CB 0.905 43.044 42.059 0.132 0.000 1.124 135 L HN 0.555 nan 8.230 nan 0.000 0.456 136 K N 1.131 121.525 120.400 -0.009 0.000 2.358 136 K HA 0.131 4.451 4.320 0.000 0.000 0.197 136 K C -0.144 176.439 176.600 -0.027 0.000 1.025 136 K CA 0.035 56.289 56.287 -0.055 0.000 1.104 136 K CB 0.517 32.980 32.500 -0.062 0.000 0.855 136 K HN 0.554 nan 8.250 nan 0.000 0.531 137 Q N -0.047 119.770 119.800 0.029 0.000 2.351 137 Q HA 0.140 4.480 4.340 0.000 0.000 0.273 137 Q C 0.114 176.167 176.000 0.089 0.000 1.077 137 Q CA -0.506 55.325 55.803 0.046 0.000 0.843 137 Q CB 1.927 30.695 28.738 0.049 0.000 1.367 137 Q HN 0.081 nan 8.270 nan 0.000 0.449 138 E N 1.413 121.648 120.200 0.058 0.000 2.028 138 E HA -0.272 4.078 4.350 0.000 0.000 0.217 138 E C -0.343 176.287 176.600 0.050 0.000 1.039 138 E CA 1.168 57.585 56.400 0.028 0.000 0.882 138 E CB -0.010 29.688 29.700 -0.004 0.000 0.794 138 E HN 0.554 nan 8.360 nan 0.000 0.488 139 N N 0.854 119.631 118.700 0.128 0.000 2.276 139 N HA 0.028 4.768 4.740 0.000 0.000 0.279 139 N C -1.128 174.526 175.510 0.239 0.000 1.379 139 N CA 1.303 54.513 53.050 0.266 0.000 0.886 139 N CB 0.535 39.170 38.487 0.247 0.000 1.199 139 N HN 0.380 nan 8.380 nan 0.000 0.493 140 A N 3.029 125.989 122.820 0.232 0.000 2.475 140 A HA 0.260 4.580 4.320 0.000 0.000 0.300 140 A C -0.969 176.693 177.584 0.130 0.000 1.089 140 A CA -0.783 51.336 52.037 0.135 0.000 0.948 140 A CB -0.079 18.893 19.000 -0.046 0.000 1.508 140 A HN 0.362 nan 8.150 nan 0.000 0.385 141 Y N 0.448 120.852 120.300 0.173 0.000 2.335 141 Y HA 0.474 5.024 4.550 0.000 0.000 0.348 141 Y C 0.491 176.418 175.900 0.044 0.000 1.280 141 Y CA 0.225 58.435 58.100 0.184 0.000 1.504 141 Y CB 0.541 39.038 38.460 0.063 0.000 1.366 141 Y HN 0.646 nan 8.280 nan 0.000 0.621 142 L N 1.969 123.264 121.223 0.120 0.000 2.406 142 L HA 0.566 4.906 4.340 0.000 0.000 0.272 142 L C -1.744 175.010 176.870 -0.194 0.000 0.980 142 L CA -0.367 54.401 54.840 -0.120 0.000 0.831 142 L CB 1.110 42.908 42.059 -0.436 0.000 1.253 142 L HN 0.452 nan 8.230 nan 0.000 0.406 143 L N 6.085 127.130 121.223 -0.297 0.000 2.346 143 L HA 0.654 4.994 4.340 0.000 0.000 0.276 143 L C -0.816 175.848 176.870 -0.343 0.000 1.006 143 L CA -0.490 54.054 54.840 -0.493 0.000 0.817 143 L CB 1.981 43.289 42.059 -1.252 0.000 1.272 143 L HN 0.483 nan 8.230 nan 0.000 0.421 144 I N 3.305 123.775 120.570 -0.166 0.000 2.500 144 I HA 0.368 4.538 4.170 0.000 0.000 0.286 144 I C -0.572 175.681 176.117 0.226 0.000 1.063 144 I CA -0.584 60.687 61.300 -0.050 0.000 1.062 144 I CB 1.839 39.595 38.000 -0.407 0.000 1.223 144 I HN 0.658 nan 8.210 nan 0.000 0.435 145 R N 6.331 127.061 120.500 0.383 0.000 2.294 145 R HA 0.820 5.160 4.340 0.000 0.000 0.319 145 R C -0.372 176.099 176.300 0.284 0.000 0.984 145 R CA -0.651 55.635 56.100 0.310 0.000 0.861 145 R CB 1.377 31.751 30.300 0.123 0.000 1.104 145 R HN 0.604 nan 8.270 nan 0.000 0.451 146 R N 0.000 120.702 120.500 0.337 0.000 2.786 146 R HA 0.000 4.340 4.340 0.000 0.000 0.208 146 R CA 0.000 56.253 56.100 0.255 0.000 0.921 146 R CB 0.000 30.378 30.300 0.131 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535