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 2e2j_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 0.000 174.613 174.600 0.022 0.000 1.055 2 S CA 0.000 58.215 58.200 0.025 0.000 1.107 2 S CB 0.000 63.210 63.200 0.017 0.000 0.593 3 N N 0.305 119.018 118.700 0.022 0.000 4.173 3 N HA 0.412 5.152 4.740 0.000 0.000 0.218 3 N C -0.864 174.666 175.510 0.033 0.000 1.312 3 N CA -0.189 52.877 53.050 0.026 0.000 0.834 3 N CB 0.919 39.427 38.487 0.035 0.000 1.467 3 N HN 0.617 nan 8.380 nan 0.000 0.468 4 T N 0.880 115.457 114.554 0.038 0.000 2.748 4 T HA 0.372 4.722 4.350 0.000 0.000 0.304 4 T C 1.093 175.844 174.700 0.085 0.000 1.041 4 T CA -0.039 62.093 62.100 0.053 0.000 1.033 4 T CB 0.428 69.327 68.868 0.051 0.000 0.995 4 T HN 0.420 nan 8.240 nan 0.000 0.536 5 L N -0.885 120.412 121.223 0.123 0.000 3.406 5 L HA 0.491 4.831 4.340 0.000 0.000 0.309 5 L C -0.536 176.503 176.870 0.282 0.000 1.159 5 L CA -0.069 54.874 54.840 0.171 0.000 1.122 5 L CB 0.803 42.962 42.059 0.165 0.000 1.633 5 L HN 0.636 nan 8.230 nan 0.000 0.607 6 F N 0.159 120.160 119.950 0.085 0.000 2.680 6 F HA 0.455 4.982 4.527 0.000 0.000 0.315 6 F C -2.296 173.575 175.800 0.118 0.000 1.099 6 F CA -0.827 57.241 58.000 0.112 0.000 1.033 6 F CB 1.296 40.355 39.000 0.099 0.000 1.285 6 F HN -0.220 nan 8.300 nan 0.000 0.457 7 D N 3.853 123.721 120.400 -0.887 0.000 2.732 7 D HA 0.456 5.096 4.640 0.000 0.000 0.229 7 D C -2.115 173.626 176.300 -0.932 0.000 1.152 7 D CA 0.109 53.694 54.000 -0.693 0.000 0.854 7 D CB 2.733 43.387 40.800 -0.244 0.000 1.590 7 D HN 0.714 nan 8.370 nan 0.000 0.468 8 D N 1.437 121.546 120.400 -0.486 0.000 2.710 8 D HA 0.354 4.994 4.640 0.000 0.000 0.276 8 D C -1.119 175.123 176.300 -0.096 0.000 1.267 8 D CA -0.375 53.450 54.000 -0.292 0.000 0.772 8 D CB 1.754 42.354 40.800 -0.333 0.000 1.299 8 D HN 0.342 nan 8.370 nan 0.000 0.421 9 I N 1.989 122.450 120.570 -0.181 0.000 2.362 9 I HA 0.369 4.540 4.170 0.000 0.000 0.289 9 I C -0.614 175.396 176.117 -0.179 0.000 0.994 9 I CA -0.565 60.703 61.300 -0.053 0.000 1.158 9 I CB 0.974 38.955 38.000 -0.032 0.000 1.315 9 I HN 0.124 nan 8.210 nan 0.000 0.451 10 F N 3.908 123.894 119.950 0.059 0.000 2.492 10 F HA 0.456 4.983 4.527 0.000 0.000 0.327 10 F C 0.276 176.107 175.800 0.052 0.000 1.079 10 F CA -0.612 57.427 58.000 0.065 0.000 0.967 10 F CB 1.578 40.623 39.000 0.075 0.000 1.169 10 F HN 0.359 nan 8.300 nan 0.000 0.472 11 Q N 2.087 122.020 119.800 0.223 0.000 2.325 11 Q HA 0.510 4.850 4.340 0.000 0.000 0.262 11 Q C -1.254 174.831 176.000 0.141 0.000 0.968 11 Q CA -0.774 55.117 55.803 0.147 0.000 0.877 11 Q CB 1.580 30.371 28.738 0.088 0.000 1.253 11 Q HN 0.563 nan 8.270 nan 0.000 0.448 12 V N 3.929 123.908 119.914 0.109 0.000 2.584 12 V HA -0.089 4.031 4.120 0.000 0.000 0.303 12 V C 0.892 177.024 176.094 0.062 0.000 1.035 12 V CA 1.235 63.580 62.300 0.076 0.000 1.172 12 V CB 0.657 32.512 31.823 0.053 0.000 0.896 12 V HN 1.028 nan 8.190 nan 0.000 0.486 13 S N 2.603 118.337 115.700 0.057 0.000 2.564 13 S HA 0.302 4.773 4.470 0.000 0.000 0.231 13 S C 0.301 174.923 174.600 0.036 0.000 1.067 13 S CA -0.398 57.831 58.200 0.049 0.000 0.908 13 S CB 0.543 63.778 63.200 0.057 0.000 0.809 13 S HN 0.778 nan 8.310 nan 0.000 0.491 14 E N 0.131 120.351 120.200 0.033 0.000 2.366 14 E HA 0.595 4.945 4.350 0.000 0.000 0.278 14 E C -2.139 174.474 176.600 0.023 0.000 0.923 14 E CA -0.660 55.756 56.400 0.026 0.000 0.761 14 E CB 3.137 32.854 29.700 0.027 0.000 1.231 14 E HN 0.054 nan 8.360 nan 0.000 0.443 15 V N 2.346 122.272 119.914 0.020 0.000 2.447 15 V HA 0.338 4.458 4.120 0.000 0.000 0.292 15 V C -1.757 174.352 176.094 0.024 0.000 1.021 15 V CA -0.418 61.893 62.300 0.018 0.000 0.850 15 V CB 1.555 33.384 31.823 0.010 0.000 1.005 15 V HN 0.646 nan 8.190 nan 0.000 0.426 16 D N 8.650 129.070 120.400 0.033 0.000 2.461 16 D HA 0.513 5.153 4.640 0.000 0.000 0.240 16 D C -2.550 173.790 176.300 0.066 0.000 1.094 16 D CA -1.849 52.178 54.000 0.044 0.000 0.868 16 D CB 2.272 43.100 40.800 0.047 0.000 1.062 16 D HN 0.409 nan 8.370 nan 0.000 0.530 17 P HA 0.251 nan 4.420 nan 0.000 0.268 17 P C 0.398 177.756 177.300 0.098 0.000 1.541 17 P CA -0.460 62.695 63.100 0.092 0.000 1.093 17 P CB 0.514 32.251 31.700 0.062 0.000 1.551 18 G N 4.073 112.973 108.800 0.166 0.000 3.343 18 G HA2 0.039 3.999 3.960 0.000 0.000 0.264 18 G HA3 0.039 3.999 3.960 0.000 0.000 0.264 18 G C 0.450 175.317 174.900 -0.054 0.000 0.884 18 G CA -0.509 44.656 45.100 0.108 0.000 1.916 18 G HN 0.322 nan 8.290 nan 0.000 0.618 19 R N -0.596 119.845 120.500 -0.099 0.000 3.205 19 R HA -0.179 4.161 4.340 0.000 0.000 0.249 19 R C -1.228 174.799 176.300 -0.455 0.000 0.937 19 R CA 0.978 56.937 56.100 -0.235 0.000 0.641 19 R CB -2.164 27.966 30.300 -0.283 0.000 1.114 19 R HN 0.691 nan 8.270 nan 0.000 0.451 20 Y N -1.519 118.785 120.300 0.007 0.000 2.552 20 Y HA 0.279 4.829 4.550 0.000 0.000 0.337 20 Y C 1.069 176.974 175.900 0.009 0.000 1.094 20 Y CA -1.058 57.047 58.100 0.008 0.000 1.028 20 Y CB 1.345 39.812 38.460 0.012 0.000 1.321 20 Y HN -0.151 nan 8.280 nan 0.000 0.456 21 N N 0.450 119.262 118.700 0.187 0.000 2.415 21 N HA 0.064 4.804 4.740 0.000 0.000 0.174 21 N C 0.742 176.301 175.510 0.083 0.000 1.048 21 N CA 0.710 53.822 53.050 0.102 0.000 0.895 21 N CB 0.349 38.877 38.487 0.068 0.000 1.036 21 N HN 0.615 nan 8.380 nan 0.000 0.449 22 K N -0.159 120.292 120.400 0.086 0.000 2.287 22 K HA 0.237 4.557 4.320 0.000 0.000 0.199 22 K C 0.329 176.942 176.600 0.022 0.000 1.061 22 K CA 0.232 56.544 56.287 0.043 0.000 0.976 22 K CB 0.905 33.422 32.500 0.028 0.000 0.898 22 K HN -0.157 nan 8.250 nan 0.000 0.492 23 V N 1.063 120.964 119.914 -0.022 0.000 2.716 23 V HA 0.220 4.340 4.120 0.000 0.000 0.304 23 V C -0.412 175.662 176.094 -0.033 0.000 1.053 23 V CA -0.712 61.534 62.300 -0.090 0.000 0.984 23 V CB 1.758 33.406 31.823 -0.292 0.000 1.021 23 V HN 0.262 nan 8.190 nan 0.000 0.467 24 C N 3.504 122.794 119.300 -0.016 0.000 2.609 24 C HA 0.598 5.058 4.460 0.000 0.000 0.313 24 C C -0.161 174.833 174.990 0.006 0.000 1.175 24 C CA -0.966 58.064 59.018 0.020 0.000 1.434 24 C CB 1.792 29.549 27.740 0.029 0.000 2.005 24 C HN 0.921 nan 8.230 nan 0.000 0.471 25 R N 2.522 123.039 120.500 0.027 0.000 2.265 25 R HA 0.686 5.026 4.340 0.000 0.000 0.314 25 R C -1.072 175.238 176.300 0.018 0.000 1.053 25 R CA -0.160 55.953 56.100 0.023 0.000 0.931 25 R CB 0.310 30.636 30.300 0.043 0.000 1.024 25 R HN 0.603 nan 8.270 nan 0.000 0.457 26 I N 2.952 123.523 120.570 0.002 0.000 2.389 26 I HA 0.298 4.468 4.170 0.000 0.000 0.288 26 I C -0.846 175.266 176.117 -0.007 0.000 0.999 26 I CA -0.630 60.667 61.300 -0.005 0.000 1.129 26 I CB 1.704 39.692 38.000 -0.021 0.000 1.288 26 I HN 0.649 nan 8.210 nan 0.000 0.444 27 E N 5.961 126.166 120.200 0.009 0.000 2.156 27 E HA 0.807 5.157 4.350 0.000 0.000 0.279 27 E C -1.417 175.201 176.600 0.030 0.000 0.965 27 E CA -0.490 55.921 56.400 0.018 0.000 0.789 27 E CB 1.166 30.884 29.700 0.029 0.000 1.098 27 E HN 0.656 nan 8.360 nan 0.000 0.397 28 A N 3.085 125.927 122.820 0.037 0.000 2.455 28 A HA 0.810 5.130 4.320 0.000 0.000 0.300 28 A C -1.202 176.510 177.584 0.213 0.000 1.040 28 A CA -0.302 51.793 52.037 0.097 0.000 0.697 28 A CB 1.605 20.635 19.000 0.051 0.000 1.265 28 A HN 0.676 nan 8.150 nan 0.000 0.407 29 A N 0.927 123.902 122.820 0.258 0.000 2.325 29 A HA 0.783 5.103 4.320 0.000 0.000 0.333 29 A C 0.412 178.162 177.584 0.276 0.000 1.155 29 A CA -0.044 52.157 52.037 0.272 0.000 0.814 29 A CB 0.977 20.060 19.000 0.138 0.000 1.206 29 A HN 1.716 nan 8.150 nan 0.000 0.482 30 S N 0.903 116.670 115.700 0.112 0.000 2.565 30 S HA 0.452 4.922 4.470 0.000 0.000 0.276 30 S C 0.321 174.835 174.600 -0.144 0.000 1.326 30 S CA -0.141 57.873 58.200 -0.311 0.000 1.045 30 S CB 0.102 63.067 63.200 -0.391 0.000 0.918 30 S HN 0.749 nan 8.310 nan 0.000 0.505 31 T N 4.605 119.054 114.554 -0.175 0.000 2.845 31 T HA 0.541 4.891 4.350 0.000 0.000 0.288 31 T C 0.878 175.524 174.700 -0.089 0.000 0.980 31 T CA 0.025 62.072 62.100 -0.089 0.000 1.071 31 T CB 1.039 69.870 68.868 -0.063 0.000 0.941 31 T HN 0.964 nan 8.240 nan 0.000 0.487 32 T N 0.813 115.336 114.554 -0.051 0.000 14.013 32 T HA -0.193 4.157 4.350 0.000 0.000 0.419 32 T C -0.065 174.623 174.700 -0.021 0.000 1.443 32 T CA 0.026 62.101 62.100 -0.041 0.000 2.340 32 T CB -1.181 67.652 68.868 -0.057 0.000 2.763 32 T HN 0.683 nan 8.240 nan 0.000 0.336 33 Q N 3.281 123.074 119.800 -0.012 0.000 2.247 33 Q HA 0.217 4.557 4.340 0.000 0.000 0.288 33 Q C 0.260 176.278 176.000 0.030 0.000 1.079 33 Q CA 0.557 56.379 55.803 0.031 0.000 0.932 33 Q CB 0.220 29.016 28.738 0.097 0.000 1.133 33 Q HN 0.643 nan 8.270 nan 0.000 0.377 34 D N 1.710 122.130 120.400 0.034 0.000 2.349 34 D HA -0.051 4.589 4.640 0.000 0.000 0.214 34 D C 0.942 177.267 176.300 0.042 0.000 1.063 34 D CA 0.299 54.319 54.000 0.033 0.000 0.847 34 D CB 0.589 41.403 40.800 0.023 0.000 0.933 34 D HN 0.646 nan 8.370 nan 0.000 0.513 35 Q N -0.309 119.524 119.800 0.056 0.000 2.220 35 Q HA 0.165 4.505 4.340 0.000 0.000 0.205 35 Q C 0.202 176.240 176.000 0.064 0.000 0.865 35 Q CA -0.116 55.720 55.803 0.056 0.000 0.960 35 Q CB 0.372 29.146 28.738 0.060 0.000 1.097 35 Q HN -0.023 nan 8.270 nan 0.000 0.493 36 C N 2.282 121.629 119.300 0.079 0.000 2.364 36 C HA 0.695 5.155 4.460 0.000 0.000 0.324 36 C C -1.185 173.897 174.990 0.154 0.000 1.234 36 C CA -0.464 58.620 59.018 0.111 0.000 1.417 36 C CB 0.745 28.564 27.740 0.132 0.000 2.101 36 C HN 0.626 nan 8.230 nan 0.000 0.466 37 K N 4.396 124.894 120.400 0.163 0.000 2.482 37 K HA 0.879 5.199 4.320 0.000 0.000 0.257 37 K C -1.878 174.811 176.600 0.149 0.000 0.969 37 K CA -0.892 55.503 56.287 0.180 0.000 0.842 37 K CB 2.047 34.606 32.500 0.100 0.000 1.359 37 K HN 0.489 nan 8.250 nan 0.000 0.441 38 L N 0.317 121.595 121.223 0.092 0.000 2.464 38 L HA 0.462 4.802 4.340 0.000 0.000 0.266 38 L C -1.705 175.130 176.870 -0.059 0.000 0.965 38 L CA 0.197 54.999 54.840 -0.064 0.000 0.833 38 L CB 2.632 44.467 42.059 -0.372 0.000 1.296 38 L HN 0.823 nan 8.230 nan 0.000 0.405 39 T N 5.755 120.284 114.554 -0.042 0.000 2.786 39 T HA 0.741 5.091 4.350 0.000 0.000 0.283 39 T C -1.219 173.475 174.700 -0.010 0.000 0.992 39 T CA -0.295 61.799 62.100 -0.010 0.000 0.954 39 T CB 1.295 70.181 68.868 0.030 0.000 0.934 39 T HN 0.525 nan 8.240 nan 0.000 0.440 40 L N 2.427 123.636 121.223 -0.023 0.000 2.434 40 L HA 0.559 4.899 4.340 0.000 0.000 0.260 40 L C -1.563 175.298 176.870 -0.014 0.000 0.983 40 L CA -0.487 54.340 54.840 -0.023 0.000 0.820 40 L CB 2.286 44.282 42.059 -0.105 0.000 1.361 40 L HN 0.494 nan 8.230 nan 0.000 0.410 41 D N 5.101 125.507 120.400 0.009 0.000 2.317 41 D HA 0.415 5.055 4.640 0.000 0.000 0.234 41 D C -0.694 175.597 176.300 -0.015 0.000 1.112 41 D CA -0.033 53.966 54.000 -0.001 0.000 0.840 41 D CB 1.868 42.674 40.800 0.011 0.000 1.078 41 D HN 0.201 nan 8.370 nan 0.000 0.486 42 I N 2.598 123.167 120.570 -0.002 0.000 2.466 42 I HA 0.066 4.236 4.170 0.000 0.000 0.289 42 I C 0.306 176.520 176.117 0.162 0.000 1.026 42 I CA -0.818 60.517 61.300 0.059 0.000 1.078 42 I CB 1.606 39.592 38.000 -0.023 0.000 1.249 42 I HN 0.191 nan 8.210 nan 0.000 0.429 43 N N 6.209 125.089 118.700 0.299 0.000 2.605 43 N HA 0.023 4.763 4.740 0.000 0.000 0.282 43 N C 0.850 176.467 175.510 0.178 0.000 1.206 43 N CA 0.192 53.342 53.050 0.166 0.000 1.074 43 N CB 0.536 39.071 38.487 0.081 0.000 1.434 43 N HN 0.391 nan 8.380 nan 0.000 0.506 44 V N 2.134 122.117 119.914 0.115 0.000 3.241 44 V HA -0.134 3.986 4.120 0.000 0.000 0.269 44 V C 2.124 178.240 176.094 0.038 0.000 1.151 44 V CA 1.137 63.480 62.300 0.071 0.000 1.158 44 V CB -0.597 31.242 31.823 0.027 0.000 0.764 44 V HN 0.641 nan 8.190 nan 0.000 0.508 45 E N 0.128 120.353 120.200 0.042 0.000 2.072 45 E HA -0.134 4.216 4.350 0.000 0.000 0.190 45 E C 2.085 178.700 176.600 0.025 0.000 0.982 45 E CA 1.035 57.449 56.400 0.024 0.000 0.803 45 E CB 0.077 29.788 29.700 0.019 0.000 0.755 45 E HN 0.596 nan 8.360 nan 0.000 0.453 46 L N -0.669 120.576 121.223 0.036 0.000 2.130 46 L HA 0.097 4.437 4.340 0.000 0.000 0.200 46 L C 0.854 177.802 176.870 0.130 0.000 1.075 46 L CA 0.185 55.045 54.840 0.033 0.000 0.768 46 L CB 0.022 42.050 42.059 -0.053 0.000 0.933 46 L HN 0.063 nan 8.230 nan 0.000 0.451 47 F N 3.063 123.031 119.950 0.030 0.000 2.382 47 F HA 0.491 5.018 4.527 0.000 0.000 0.361 47 F C -2.593 173.289 175.800 0.136 0.000 1.109 47 F CA -3.317 54.765 58.000 0.136 0.000 1.031 47 F CB 0.866 40.090 39.000 0.374 0.000 1.234 47 F HN -0.237 nan 8.300 nan 0.000 0.445 48 P HA 0.248 nan 4.420 nan 0.000 0.281 48 P C -1.133 175.820 177.300 -0.579 0.000 1.252 48 P CA -0.218 62.663 63.100 -0.365 0.000 0.778 48 P CB 1.692 33.262 31.700 -0.215 0.000 0.895 49 V N 3.283 123.005 119.914 -0.319 0.000 2.376 49 V HA 0.556 4.676 4.120 0.000 0.000 0.287 49 V C 0.405 176.432 176.094 -0.112 0.000 1.015 49 V CA -0.703 61.460 62.300 -0.229 0.000 0.834 49 V CB 1.092 32.855 31.823 -0.100 0.000 1.001 49 V HN 0.691 nan 8.190 nan 0.000 0.428 50 A N 4.174 126.937 122.820 -0.095 0.000 2.286 50 A HA 0.861 5.181 4.320 0.000 0.000 0.286 50 A C 0.670 178.243 177.584 -0.019 0.000 1.097 50 A CA 0.006 52.014 52.037 -0.049 0.000 0.821 50 A CB 0.762 19.735 19.000 -0.044 0.000 1.076 50 A HN 1.337 nan 8.150 nan 0.000 0.490 51 A N 0.898 123.714 122.820 -0.007 0.000 2.546 51 A HA 0.402 4.722 4.320 0.000 0.000 0.243 51 A C 0.565 178.157 177.584 0.013 0.000 1.063 51 A CA 0.492 52.532 52.037 0.006 0.000 0.757 51 A CB -0.591 18.414 19.000 0.008 0.000 0.991 51 A HN 1.113 nan 8.150 nan 0.000 0.503 52 Q N 0.801 120.615 119.800 0.024 0.000 2.454 52 Q HA -0.176 4.164 4.340 0.000 0.000 0.341 52 Q C -0.608 175.411 176.000 0.033 0.000 1.437 52 Q CA 0.878 56.700 55.803 0.031 0.000 0.935 52 Q CB -1.070 27.684 28.738 0.027 0.000 1.164 52 Q HN 0.907 nan 8.270 nan 0.000 0.373 53 D N 0.055 120.479 120.400 0.041 0.000 2.481 53 D HA 0.515 5.155 4.640 0.000 0.000 0.283 53 D C 0.313 176.656 176.300 0.071 0.000 1.192 53 D CA -0.004 54.025 54.000 0.049 0.000 1.100 53 D CB 0.757 41.585 40.800 0.047 0.000 1.166 53 D HN 0.286 nan 8.370 nan 0.000 0.584 54 S N -0.097 115.657 115.700 0.090 0.000 2.536 54 S HA 0.525 4.995 4.470 0.000 0.000 0.246 54 S C -0.948 173.731 174.600 0.132 0.000 1.077 54 S CA -0.877 57.386 58.200 0.105 0.000 1.091 54 S CB -0.396 62.849 63.200 0.075 0.000 1.148 54 S HN 0.273 nan 8.310 nan 0.000 0.447 55 L N 1.870 123.195 121.223 0.170 0.000 2.329 55 L HA 0.696 5.036 4.340 0.000 0.000 0.279 55 L C -0.216 176.776 176.870 0.203 0.000 1.014 55 L CA -0.830 54.118 54.840 0.180 0.000 0.814 55 L CB 1.887 44.045 42.059 0.166 0.000 1.257 55 L HN 0.502 nan 8.230 nan 0.000 0.424 56 T N 2.244 116.897 114.554 0.166 0.000 2.781 56 T HA 0.396 4.746 4.350 0.000 0.000 0.305 56 T C 0.026 174.842 174.700 0.194 0.000 1.001 56 T CA -0.352 61.855 62.100 0.177 0.000 0.950 56 T CB 1.129 70.075 68.868 0.130 0.000 0.955 56 T HN 0.224 nan 8.240 nan 0.000 0.471 57 V N 4.453 124.505 119.914 0.229 0.000 2.481 57 V HA 0.569 4.689 4.120 0.000 0.000 0.286 57 V C 0.437 176.615 176.094 0.139 0.000 1.042 57 V CA -0.291 62.107 62.300 0.163 0.000 0.928 57 V CB 1.681 33.621 31.823 0.197 0.000 0.986 57 V HN 0.958 nan 8.190 nan 0.000 0.462 58 T N 4.789 119.367 114.554 0.040 0.000 2.883 58 T HA 0.586 4.936 4.350 0.000 0.000 0.296 58 T C 0.528 175.242 174.700 0.023 0.000 1.117 58 T CA -0.501 61.606 62.100 0.012 0.000 1.006 58 T CB 2.113 70.921 68.868 -0.100 0.000 1.191 58 T HN 0.294 nan 8.240 nan 0.000 0.508 59 I N 0.064 120.686 120.570 0.086 0.000 3.393 59 I HA 0.469 4.639 4.170 0.000 0.000 0.250 59 I C 1.317 177.464 176.117 0.050 0.000 1.122 59 I CA 0.531 61.881 61.300 0.083 0.000 1.484 59 I CB -1.120 36.975 38.000 0.158 0.000 1.468 59 I HN 0.924 nan 8.210 nan 0.000 0.461 60 A N 1.507 124.358 122.820 0.051 0.000 6.325 60 A HA -0.166 4.154 4.320 0.000 0.000 0.352 60 A C 0.704 178.329 177.584 0.069 0.000 1.933 60 A CA 0.860 52.906 52.037 0.014 0.000 0.613 60 A CB -1.520 17.425 19.000 -0.091 0.000 1.856 60 A HN 0.935 nan 8.150 nan 0.000 0.410 61 S N -2.432 113.278 115.700 0.018 0.000 2.631 61 S HA 0.490 4.960 4.470 0.000 0.000 0.248 61 S C 0.631 175.264 174.600 0.055 0.000 0.949 61 S CA 1.259 59.534 58.200 0.126 0.000 1.470 61 S CB -0.297 62.985 63.200 0.137 0.000 1.248 61 S HN 2.549 nan 8.310 nan 0.000 0.662 62 S N 0.452 116.048 115.700 -0.173 0.000 4.198 62 S HA 0.547 5.017 4.470 0.000 0.000 0.202 62 S C -0.148 174.232 174.600 -0.366 0.000 1.124 62 S CA -0.078 58.020 58.200 -0.169 0.000 1.050 62 S CB -0.307 62.864 63.200 -0.048 0.000 1.401 62 S HN 0.407 nan 8.310 nan 0.000 0.589 77 R N 1.059 121.588 120.500 0.048 0.000 2.527 77 R HA 0.774 5.114 4.340 0.000 0.000 0.243 77 R C 0.680 177.015 176.300 0.058 0.000 1.206 77 R CA -0.952 55.175 56.100 0.044 0.000 1.134 77 R CB 0.136 30.455 30.300 0.032 0.000 1.347 77 R HN 0.726 nan 8.270 nan 0.000 0.580 78 S N -0.189 115.544 115.700 0.055 0.000 2.571 78 S HA -0.137 4.333 4.470 0.000 0.000 0.298 78 S C -0.504 174.170 174.600 0.122 0.000 1.280 78 S CA -0.493 57.757 58.200 0.083 0.000 1.052 78 S CB 0.169 63.403 63.200 0.056 0.000 0.799 78 S HN 0.504 nan 8.310 nan 0.000 0.501 79 W N 5.051 126.329 121.300 -0.036 0.000 2.388 79 W HA 0.361 5.021 4.660 -0.000 0.000 0.308 79 W C 0.374 176.879 176.519 -0.023 0.000 1.263 79 W CA -0.973 56.349 57.345 -0.039 0.000 1.286 79 W CB 0.281 29.707 29.460 -0.056 0.000 1.294 79 W HN 0.685 nan 8.180 nan 0.000 0.493 80 R N 7.179 127.402 120.500 -0.461 0.000 2.438 80 R HA 0.214 4.554 4.340 0.000 0.000 0.287 80 R C -1.836 173.881 176.300 -0.972 0.000 1.077 80 R CA -1.506 54.291 56.100 -0.506 0.000 1.034 80 R CB 0.032 30.143 30.300 -0.314 0.000 0.993 80 R HN 0.275 nan 8.270 nan 0.000 0.459 81 P HA -0.007 nan 4.420 nan 0.000 0.269 81 P C -2.329 174.660 177.300 -0.517 0.000 1.211 81 P CA -0.708 61.989 63.100 -0.672 0.000 0.781 81 P CB -0.127 31.399 31.700 -0.290 0.000 0.877 82 P HA 0.195 nan 4.420 nan 0.000 0.271 82 P C -0.269 176.954 177.300 -0.127 0.000 1.218 82 P CA 0.189 63.177 63.100 -0.187 0.000 0.780 82 P CB 0.559 32.226 31.700 -0.055 0.000 0.901 83 Q N 0.502 120.243 119.800 -0.098 0.000 2.023 83 Q HA 0.248 4.588 4.340 0.000 0.000 0.211 83 Q C 0.853 176.827 176.000 -0.043 0.000 0.787 83 Q CA -0.204 55.560 55.803 -0.066 0.000 1.035 83 Q CB 0.472 29.166 28.738 -0.073 0.000 1.221 83 Q HN 0.509 nan 8.270 nan 0.000 0.443 84 A N 0.234 123.034 122.820 -0.034 0.000 2.264 84 A HA 0.042 4.362 4.320 0.000 0.000 0.207 84 A C 1.785 179.366 177.584 -0.006 0.000 1.196 84 A CA 1.136 53.164 52.037 -0.014 0.000 0.778 84 A CB -0.555 18.447 19.000 0.002 0.000 0.779 84 A HN 0.482 nan 8.150 nan 0.000 0.483 85 G N -0.253 108.542 108.800 -0.010 0.000 2.476 85 G HA2 -0.185 3.775 3.960 0.000 0.000 0.218 85 G HA3 -0.185 3.775 3.960 0.000 0.000 0.218 85 G C 0.567 175.463 174.900 -0.007 0.000 1.164 85 G CA 1.057 46.153 45.100 -0.006 0.000 0.768 85 G HN 0.495 nan 8.290 nan 0.000 0.560 86 D N -0.093 120.300 120.400 -0.012 0.000 2.943 86 D HA 0.373 5.013 4.640 0.000 0.000 0.347 86 D C 0.286 176.578 176.300 -0.014 0.000 1.305 86 D CA -0.061 53.932 54.000 -0.011 0.000 0.870 86 D CB 0.895 41.688 40.800 -0.012 0.000 1.081 86 D HN 0.156 nan 8.370 nan 0.000 0.492 87 R N -0.497 119.997 120.500 -0.011 0.000 2.795 87 R HA 0.399 4.739 4.340 0.000 0.000 0.268 87 R C -0.813 175.485 176.300 -0.002 0.000 1.041 87 R CA -0.702 55.391 56.100 -0.011 0.000 0.927 87 R CB 1.870 32.157 30.300 -0.021 0.000 1.235 87 R HN 0.015 nan 8.270 nan 0.000 0.463 88 S N 1.894 117.593 115.700 -0.001 0.000 2.438 88 S HA 0.508 4.978 4.470 0.000 0.000 0.293 88 S C -0.537 174.071 174.600 0.013 0.000 1.141 88 S CA -0.874 57.330 58.200 0.006 0.000 1.080 88 S CB 0.457 63.658 63.200 0.002 0.000 0.978 88 S HN 0.334 nan 8.310 nan 0.000 0.479 89 L N 0.090 121.327 121.223 0.024 0.000 2.406 89 L HA 0.797 5.137 4.340 0.000 0.000 0.270 89 L C 0.182 177.081 176.870 0.049 0.000 0.982 89 L CA -1.306 53.557 54.840 0.039 0.000 0.843 89 L CB 0.708 42.798 42.059 0.052 0.000 1.225 89 L HN 0.645 nan 8.230 nan 0.000 0.412 90 A N 2.281 125.123 122.820 0.037 0.000 3.004 90 A HA 0.435 4.755 4.320 0.000 0.000 0.252 90 A C -0.304 177.373 177.584 0.154 0.000 1.802 90 A CA 0.210 52.282 52.037 0.058 0.000 1.424 90 A CB -1.634 17.365 19.000 -0.003 0.000 1.005 90 A HN 0.861 nan 8.150 nan 0.000 0.631 91 D N -1.528 118.984 120.400 0.187 0.000 2.613 91 D HA 0.241 4.881 4.640 0.000 0.000 0.230 91 D C -0.700 175.684 176.300 0.140 0.000 1.365 91 D CA -0.552 53.642 54.000 0.324 0.000 0.976 91 D CB 0.894 41.845 40.800 0.251 0.000 1.415 91 D HN -0.048 nan 8.370 nan 0.000 0.589 92 D N 0.974 121.368 120.400 -0.010 0.000 2.328 92 D HA 0.019 4.659 4.640 0.000 0.000 0.226 92 D C -0.328 175.862 176.300 -0.184 0.000 1.066 92 D CA 0.260 54.173 54.000 -0.146 0.000 0.861 92 D CB 0.184 40.834 40.800 -0.250 0.000 0.912 92 D HN 0.441 nan 8.370 nan 0.000 0.521 93 Y N 0.491 120.784 120.300 -0.013 0.000 2.307 93 Y HA 0.108 4.658 4.550 0.000 0.000 0.324 93 Y C 1.441 177.314 175.900 -0.045 0.000 1.238 93 Y CA -0.585 57.495 58.100 -0.033 0.000 1.280 93 Y CB 0.917 39.356 38.460 -0.035 0.000 1.248 93 Y HN -0.255 nan 8.280 nan 0.000 0.508 94 D N -0.364 120.077 120.400 0.068 0.000 2.216 94 D HA -0.058 4.582 4.640 0.000 0.000 0.208 94 D C -0.769 175.481 176.300 -0.083 0.000 0.960 94 D CA 1.200 55.181 54.000 -0.031 0.000 0.861 94 D CB 0.157 40.899 40.800 -0.096 0.000 0.985 94 D HN 0.515 nan 8.370 nan 0.000 0.493 95 Y N 0.348 120.455 120.300 -0.321 0.000 2.406 95 Y HA 0.491 5.041 4.550 0.000 0.000 0.340 95 Y C -1.501 174.257 175.900 -0.236 0.000 0.975 95 Y CA -0.841 57.055 58.100 -0.340 0.000 1.056 95 Y CB 1.450 39.511 38.460 -0.666 0.000 1.210 95 Y HN -0.366 nan 8.280 nan 0.000 0.448 96 V N 6.761 126.777 119.914 0.169 0.000 2.925 96 V HA 0.576 4.697 4.120 0.000 0.000 0.311 96 V C -0.599 175.524 176.094 0.049 0.000 1.104 96 V CA -0.808 61.540 62.300 0.080 0.000 0.954 96 V CB 2.171 34.020 31.823 0.044 0.000 1.022 96 V HN 0.852 nan 8.190 nan 0.000 0.427 97 M N 3.069 122.652 119.600 -0.027 0.000 2.569 97 M HA 0.518 4.998 4.480 0.000 0.000 0.279 97 M C -2.000 174.343 176.300 0.071 0.000 1.253 97 M CA -0.612 54.644 55.300 -0.073 0.000 0.867 97 M CB 3.085 35.443 32.600 -0.403 0.000 1.727 97 M HN 0.744 nan 8.290 nan 0.000 0.467 98 Y N 0.309 120.621 120.300 0.020 0.000 2.331 98 Y HA 0.758 5.308 4.550 0.000 0.000 0.334 98 Y C -0.538 175.414 175.900 0.086 0.000 0.960 98 Y CA -0.260 57.770 58.100 -0.117 0.000 1.130 98 Y CB 1.628 39.803 38.460 -0.474 0.000 1.164 98 Y HN 0.728 nan 8.280 nan 0.000 0.458 99 G N 2.474 110.913 108.800 -0.603 0.000 3.015 99 G HA2 0.593 4.553 3.960 0.000 0.000 0.281 99 G HA3 0.593 4.553 3.960 0.000 0.000 0.281 99 G C -1.458 173.042 174.900 -0.666 0.000 1.386 99 G CA -1.043 43.603 45.100 -0.756 0.000 0.959 99 G HN 0.487 nan 8.290 nan 0.000 0.522 100 T N 0.077 114.395 114.554 -0.393 0.000 2.856 100 T HA 0.671 5.021 4.350 0.000 0.000 0.283 100 T C 0.075 174.739 174.700 -0.059 0.000 1.008 100 T CA -0.119 61.874 62.100 -0.178 0.000 0.997 100 T CB 1.705 70.484 68.868 -0.147 0.000 0.992 100 T HN 0.925 nan 8.240 nan 0.000 0.454 101 A N 2.057 124.812 122.820 -0.109 0.000 2.301 101 A HA 0.678 4.998 4.320 0.000 0.000 0.298 101 A C 0.062 177.496 177.584 -0.249 0.000 1.185 101 A CA -0.685 51.056 52.037 -0.495 0.000 0.830 101 A CB 0.140 18.761 19.000 -0.632 0.000 1.112 101 A HN 1.056 nan 8.150 nan 0.000 0.508 102 Y N 1.575 121.557 120.300 -0.531 0.000 2.763 102 Y HA 0.506 5.056 4.550 0.000 0.000 0.230 102 Y C 0.573 176.253 175.900 -0.366 0.000 1.030 102 Y CA -0.591 57.300 58.100 -0.349 0.000 1.462 102 Y CB 0.017 38.326 38.460 -0.252 0.000 1.299 102 Y HN 0.298 nan 8.280 nan 0.000 0.491 103 K N 1.193 121.202 120.400 -0.652 0.000 2.098 103 K HA 0.359 4.679 4.320 0.000 0.000 0.258 103 K C -1.957 174.288 176.600 -0.592 0.000 0.973 103 K CA -0.628 55.429 56.287 -0.384 0.000 0.898 103 K CB 1.643 34.049 32.500 -0.157 0.000 1.057 103 K HN 0.197 nan 8.250 nan 0.000 0.447 104 F N 0.921 120.798 119.950 -0.123 0.000 2.460 104 F HA 0.257 4.785 4.527 0.000 0.000 0.341 104 F C 0.542 176.269 175.800 -0.122 0.000 1.130 104 F CA -0.695 57.196 58.000 -0.182 0.000 0.962 104 F CB 1.701 40.602 39.000 -0.164 0.000 1.171 104 F HN 0.406 nan 8.300 nan 0.000 0.436 105 E N 2.869 123.047 120.200 -0.037 0.000 2.204 105 E HA 0.293 4.643 4.350 0.000 0.000 0.276 105 E C -0.877 175.703 176.600 -0.032 0.000 0.974 105 E CA -0.616 55.779 56.400 -0.009 0.000 0.815 105 E CB 1.112 30.821 29.700 0.015 0.000 1.119 105 E HN 0.575 nan 8.360 nan 0.000 0.393 106 E N 2.544 122.739 120.200 -0.007 0.000 2.197 106 E HA 0.187 4.537 4.350 0.000 0.000 0.281 106 E C -0.573 176.019 176.600 -0.013 0.000 0.995 106 E CA -0.490 55.900 56.400 -0.016 0.000 0.808 106 E CB 1.799 31.495 29.700 -0.008 0.000 1.093 106 E HN 0.252 nan 8.360 nan 0.000 0.394 107 V N 2.554 122.457 119.914 -0.020 0.000 2.584 107 V HA 0.055 4.175 4.120 0.000 0.000 0.319 107 V C 0.431 176.522 176.094 -0.005 0.000 1.363 107 V CA -0.304 61.989 62.300 -0.011 0.000 1.518 107 V CB -1.204 30.610 31.823 -0.015 0.000 1.514 107 V HN 0.779 nan 8.190 nan 0.000 0.553 108 S N 1.003 116.701 115.700 -0.003 0.000 3.236 108 S HA -0.279 4.191 4.470 0.000 0.000 0.629 108 S C 0.933 175.531 174.600 -0.004 0.000 2.873 108 S CA 1.161 59.360 58.200 -0.002 0.000 3.603 108 S CB -0.630 62.571 63.200 0.001 0.000 0.287 108 S HN 0.847 nan 8.310 nan 0.000 1.458 109 K N 0.922 121.322 120.400 -0.000 0.000 1.970 109 K HA -0.363 3.957 4.320 0.000 0.000 0.407 109 K C 0.743 177.342 176.600 -0.001 0.000 1.724 109 K CA 1.670 57.958 56.287 0.001 0.000 0.807 109 K CB -1.157 31.345 32.500 0.003 0.000 1.153 109 K HN 1.195 nan 8.250 nan 0.000 0.789 110 D N -1.741 118.660 120.400 0.001 0.000 2.298 110 D HA -0.212 4.428 4.640 0.000 0.000 0.235 110 D C -0.502 175.800 176.300 0.003 0.000 1.073 110 D CA 1.558 55.562 54.000 0.007 0.000 1.654 110 D CB -0.753 40.056 40.800 0.015 0.000 1.389 110 D HN 0.275 nan 8.370 nan 0.000 0.662 111 L N 1.437 122.655 121.223 -0.009 0.000 2.482 111 L HA 0.652 4.992 4.340 0.000 0.000 0.269 111 L C -0.632 176.215 176.870 -0.038 0.000 0.967 111 L CA -0.729 54.100 54.840 -0.019 0.000 0.851 111 L CB 1.896 43.948 42.059 -0.013 0.000 1.242 111 L HN 0.148 nan 8.230 nan 0.000 0.404 112 I N 2.525 123.059 120.570 -0.060 0.000 2.646 112 I HA 0.768 4.938 4.170 0.000 0.000 0.299 112 I C -0.292 175.746 176.117 -0.132 0.000 1.036 112 I CA -0.655 60.596 61.300 -0.082 0.000 1.074 112 I CB 2.339 40.294 38.000 -0.074 0.000 1.258 112 I HN 0.595 nan 8.210 nan 0.000 0.430 113 A N 4.752 127.461 122.820 -0.184 0.000 2.398 113 A HA 0.773 5.093 4.320 0.000 0.000 0.301 113 A C -0.818 176.468 177.584 -0.497 0.000 1.041 113 A CA -0.593 51.248 52.037 -0.327 0.000 0.711 113 A CB 1.629 20.408 19.000 -0.368 0.000 1.240 113 A HN 0.554 nan 8.150 nan 0.000 0.420 114 V N -0.136 119.471 119.914 -0.511 0.000 2.732 114 V HA 0.800 4.920 4.120 0.000 0.000 0.310 114 V C -0.996 174.607 176.094 -0.817 0.000 1.053 114 V CA -0.828 61.103 62.300 -0.614 0.000 0.957 114 V CB 1.099 32.725 31.823 -0.329 0.000 1.018 114 V HN 0.728 nan 8.190 nan 0.000 0.452 115 Y N 2.456 122.266 120.300 -0.816 0.000 2.331 115 Y HA 0.693 5.243 4.550 0.000 0.000 0.334 115 Y C -0.826 174.539 175.900 -0.891 0.000 0.960 115 Y CA -0.537 57.058 58.100 -0.842 0.000 1.130 115 Y CB 2.153 39.842 38.460 -1.285 0.000 1.164 115 Y HN 0.693 nan 8.280 nan 0.000 0.458 116 Y N 1.014 121.280 120.300 -0.057 0.000 2.462 116 Y HA 0.435 4.985 4.550 0.000 0.000 0.346 116 Y C -0.143 175.680 175.900 -0.129 0.000 0.976 116 Y CA -0.880 57.121 58.100 -0.166 0.000 1.044 116 Y CB 2.480 40.695 38.460 -0.408 0.000 1.230 116 Y HN 0.412 nan 8.280 nan 0.000 0.455 117 S N 3.881 119.478 115.700 -0.171 0.000 2.542 117 S HA 0.416 4.887 4.470 0.000 0.000 0.245 117 S C -1.267 173.100 174.600 -0.389 0.000 1.325 117 S CA -0.632 57.422 58.200 -0.243 0.000 1.176 117 S CB -0.509 62.498 63.200 -0.322 0.000 1.045 117 S HN 0.508 nan 8.310 nan 0.000 0.481 118 F N 3.305 123.241 119.950 -0.024 0.000 2.679 118 F HA 0.326 4.853 4.527 0.000 0.000 0.351 118 F C 1.681 177.446 175.800 -0.060 0.000 1.279 118 F CA -0.019 57.943 58.000 -0.063 0.000 1.227 118 F CB -0.241 38.731 39.000 -0.046 0.000 1.623 118 F HN 0.780 nan 8.300 nan 0.000 0.666 119 G N 1.424 110.224 108.800 0.000 0.000 2.395 119 G HA2 0.020 3.980 3.960 0.000 0.000 0.292 119 G HA3 0.020 3.980 3.960 0.000 0.000 0.292 119 G C 1.099 175.985 174.900 -0.023 0.000 0.953 119 G CA 0.497 45.584 45.100 -0.022 0.000 1.207 119 G HN 1.453 nan 8.290 nan 0.000 0.503 120 G N -1.211 107.558 108.800 -0.051 0.000 2.345 120 G HA2 -0.227 3.733 3.960 0.000 0.000 0.218 120 G HA3 -0.227 3.733 3.960 0.000 0.000 0.218 120 G C 0.605 175.492 174.900 -0.022 0.000 1.058 120 G CA 0.127 45.197 45.100 -0.051 0.000 0.632 120 G HN 1.239 nan 8.290 nan 0.000 0.508 121 L N 1.682 122.927 121.223 0.036 0.000 2.410 121 L HA 0.551 4.892 4.340 0.000 0.000 0.273 121 L C 0.658 177.625 176.870 0.162 0.000 1.152 121 L CA -0.073 54.818 54.840 0.085 0.000 0.855 121 L CB 0.899 43.037 42.059 0.132 0.000 1.129 121 L HN 0.207 nan 8.230 nan 0.000 0.463 122 L N 4.169 125.475 121.223 0.137 0.000 2.322 122 L HA 0.662 5.002 4.340 0.000 0.000 0.269 122 L C -0.272 176.734 176.870 0.226 0.000 1.012 122 L CA -0.505 54.438 54.840 0.172 0.000 0.815 122 L CB 2.078 44.207 42.059 0.116 0.000 1.295 122 L HN 0.605 nan 8.230 nan 0.000 0.438 123 M N 2.414 122.171 119.600 0.263 0.000 2.267 123 M HA 0.497 4.977 4.480 0.000 0.000 0.289 123 M C -1.517 174.893 176.300 0.184 0.000 1.043 123 M CA -0.472 54.970 55.300 0.237 0.000 0.928 123 M CB 2.239 35.074 32.600 0.391 0.000 1.613 123 M HN 0.575 nan 8.290 nan 0.000 0.450 124 R N 4.221 124.779 120.500 0.097 0.000 2.437 124 R HA 0.758 5.098 4.340 0.000 0.000 0.310 124 R C -2.292 173.952 176.300 -0.092 0.000 0.955 124 R CA -0.635 55.463 56.100 -0.003 0.000 0.851 124 R CB 1.685 32.040 30.300 0.091 0.000 1.161 124 R HN 0.819 nan 8.270 nan 0.000 0.446 125 L N 2.390 123.500 121.223 -0.188 0.000 2.381 125 L HA 0.532 4.872 4.340 0.000 0.000 0.268 125 L C -1.350 175.397 176.870 -0.204 0.000 0.997 125 L CA -0.287 54.452 54.840 -0.169 0.000 0.818 125 L CB 2.112 44.053 42.059 -0.196 0.000 1.310 125 L HN 0.764 nan 8.230 nan 0.000 0.416 126 E N 2.491 122.616 120.200 -0.125 0.000 2.278 126 E HA 0.661 5.012 4.350 0.000 0.000 0.272 126 E C -1.071 175.480 176.600 -0.081 0.000 0.890 126 E CA -0.148 56.183 56.400 -0.116 0.000 0.770 126 E CB 1.717 31.373 29.700 -0.074 0.000 1.212 126 E HN 0.859 nan 8.360 nan 0.000 0.415 127 G N 2.694 111.421 108.800 -0.121 0.000 2.899 127 G HA2 0.131 4.091 3.960 0.000 0.000 0.137 127 G HA3 0.131 4.091 3.960 0.000 0.000 0.137 127 G C -0.279 174.568 174.900 -0.089 0.000 1.198 127 G CA 0.025 45.061 45.100 -0.107 0.000 1.126 127 G HN 0.474 nan 8.290 nan 0.000 0.589 128 N N -2.209 116.426 118.700 -0.109 0.000 1.842 128 N HA 0.043 4.783 4.740 0.000 0.000 0.226 128 N C 0.880 176.408 175.510 0.031 0.000 1.431 128 N CA 0.459 53.493 53.050 -0.026 0.000 0.722 128 N CB 0.154 38.666 38.487 0.042 0.000 1.040 128 N HN 0.493 nan 8.380 nan 0.000 0.534 129 Y N -0.632 119.692 120.300 0.040 0.000 2.500 129 Y HA 0.471 5.021 4.550 0.000 0.000 0.270 129 Y C 1.013 176.950 175.900 0.062 0.000 1.134 129 Y CA -0.062 58.068 58.100 0.050 0.000 1.293 129 Y CB -0.072 38.426 38.460 0.064 0.000 1.063 129 Y HN -0.190 nan 8.280 nan 0.000 0.534 130 R N 1.087 121.442 120.500 -0.243 0.000 2.340 130 R HA 0.034 4.374 4.340 0.000 0.000 0.215 130 R C 0.675 176.932 176.300 -0.071 0.000 1.017 130 R CA 0.263 56.276 56.100 -0.146 0.000 1.111 130 R CB -0.528 29.597 30.300 -0.293 0.000 1.049 130 R HN 0.370 nan 8.270 nan 0.000 0.490 131 N N 0.772 119.448 118.700 -0.039 0.000 2.039 131 N HA -0.116 4.625 4.740 0.000 0.000 0.193 131 N C 0.682 176.164 175.510 -0.046 0.000 1.044 131 N CA 1.221 54.242 53.050 -0.048 0.000 0.847 131 N CB 0.034 38.508 38.487 -0.022 0.000 1.030 131 N HN 0.196 nan 8.380 nan 0.000 0.422 132 L N 0.258 121.480 121.223 -0.001 0.000 2.912 132 L HA 0.330 4.670 4.340 0.000 0.000 0.240 132 L C 0.626 177.516 176.870 0.033 0.000 1.262 132 L CA -0.117 54.725 54.840 0.004 0.000 1.058 132 L CB -0.050 42.018 42.059 0.016 0.000 1.383 132 L HN 0.110 nan 8.230 nan 0.000 0.512 133 N N -0.677 118.047 118.700 0.040 0.000 2.804 133 N HA 0.084 4.824 4.740 0.000 0.000 0.250 133 N C 0.396 175.957 175.510 0.084 0.000 1.024 133 N CA 0.161 53.261 53.050 0.082 0.000 0.995 133 N CB 0.414 38.983 38.487 0.137 0.000 1.690 133 N HN 0.166 nan 8.380 nan 0.000 0.515 134 N N 2.674 121.415 118.700 0.070 0.000 2.895 134 N HA 0.156 4.896 4.740 0.000 0.000 0.277 134 N C 0.032 175.604 175.510 0.104 0.000 1.185 134 N CA 0.088 53.217 53.050 0.132 0.000 1.106 134 N CB 0.140 38.716 38.487 0.148 0.000 1.422 134 N HN 0.243 nan 8.380 nan 0.000 0.521 135 L N 1.178 122.454 121.223 0.089 0.000 2.472 135 L HA -0.066 4.274 4.340 0.000 0.000 0.273 135 L C 1.645 178.557 176.870 0.070 0.000 1.254 135 L CA 0.396 55.246 54.840 0.017 0.000 0.823 135 L CB 0.576 42.664 42.059 0.048 0.000 1.096 135 L HN 0.258 nan 8.230 nan 0.000 0.521 136 K N -0.021 120.356 120.400 -0.037 0.000 2.525 136 K HA 0.001 4.321 4.320 0.000 0.000 0.192 136 K C 0.248 176.965 176.600 0.196 0.000 1.029 136 K CA 0.098 56.444 56.287 0.098 0.000 1.029 136 K CB 0.026 32.485 32.500 -0.068 0.000 0.814 136 K HN 0.407 nan 8.250 nan 0.000 0.503 137 Q N 0.858 120.752 119.800 0.156 0.000 2.368 137 Q HA -0.012 4.328 4.340 0.000 0.000 0.237 137 Q C 0.909 176.986 176.000 0.128 0.000 0.987 137 Q CA -0.087 55.792 55.803 0.126 0.000 0.896 137 Q CB 0.899 29.706 28.738 0.116 0.000 1.241 137 Q HN 0.050 nan 8.270 nan 0.000 0.485 138 E N 1.374 121.634 120.200 0.100 0.000 2.338 138 E HA -0.138 4.212 4.350 0.000 0.000 0.197 138 E C -0.032 176.606 176.600 0.064 0.000 1.007 138 E CA 0.401 56.845 56.400 0.072 0.000 0.849 138 E CB 0.309 30.057 29.700 0.079 0.000 0.774 138 E HN 0.470 nan 8.360 nan 0.000 0.506 139 N N 0.577 119.353 118.700 0.127 0.000 2.224 139 N HA 0.149 4.889 4.740 0.000 0.000 0.265 139 N C -0.247 175.309 175.510 0.077 0.000 1.278 139 N CA 1.201 54.358 53.050 0.179 0.000 0.924 139 N CB -0.177 38.456 38.487 0.244 0.000 1.006 139 N HN 0.096 nan 8.380 nan 0.000 0.452 140 A N -1.495 121.446 122.820 0.200 0.000 2.412 140 A HA -0.081 4.239 4.320 0.000 0.000 0.676 140 A C -1.035 176.596 177.584 0.079 0.000 0.183 140 A CA -0.239 51.870 52.037 0.120 0.000 0.107 140 A CB -2.139 16.870 19.000 0.015 0.000 3.914 140 A HN 0.429 nan 8.150 nan 0.000 0.540 141 Y N 1.013 121.333 120.300 0.033 0.000 2.684 141 Y HA 0.894 5.444 4.550 0.000 0.000 0.373 141 Y C 0.697 176.610 175.900 0.021 0.000 1.291 141 Y CA -0.531 57.632 58.100 0.105 0.000 1.472 141 Y CB 0.514 39.047 38.460 0.122 0.000 1.618 141 Y HN 1.179 nan 8.280 nan 0.000 0.674 142 L N 0.004 121.300 121.223 0.121 0.000 2.643 142 L HA 0.538 4.878 4.340 0.000 0.000 0.257 142 L C -2.281 174.478 176.870 -0.185 0.000 0.922 142 L CA -0.305 54.461 54.840 -0.123 0.000 0.909 142 L CB 1.625 43.423 42.059 -0.435 0.000 1.424 142 L HN 0.378 nan 8.230 nan 0.000 0.422 143 L N 5.510 126.568 121.223 -0.276 0.000 2.439 143 L HA 0.642 4.983 4.340 0.000 0.000 0.270 143 L C -1.032 175.662 176.870 -0.294 0.000 0.972 143 L CA -0.119 54.467 54.840 -0.423 0.000 0.836 143 L CB 1.807 43.248 42.059 -1.030 0.000 1.255 143 L HN 0.365 nan 8.230 nan 0.000 0.404 144 I N 3.335 123.792 120.570 -0.187 0.000 2.493 144 I HA 0.669 4.839 4.170 0.000 0.000 0.298 144 I C -0.108 176.007 176.117 -0.003 0.000 0.998 144 I CA -0.292 60.929 61.300 -0.132 0.000 1.137 144 I CB 1.726 39.497 38.000 -0.380 0.000 1.310 144 I HN 0.627 nan 8.210 nan 0.000 0.445 145 R N 4.811 125.371 120.500 0.101 0.000 2.725 145 R HA 0.880 5.221 4.340 0.000 0.000 0.277 145 R C -0.660 175.686 176.300 0.077 0.000 0.987 145 R CA -0.916 55.219 56.100 0.059 0.000 0.901 145 R CB 1.525 31.851 30.300 0.044 0.000 1.207 145 R HN 0.557 nan 8.270 nan 0.000 0.463 146 R N 0.000 120.568 120.500 0.113 0.000 2.786 146 R HA 0.000 4.340 4.340 0.000 0.000 0.208 146 R CA 0.000 56.198 56.100 0.164 0.000 0.921 146 R CB 0.000 30.342 30.300 0.070 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535