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 3m3y_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 0.000 174.618 174.600 0.030 0.000 1.055 2 S CA 0.000 58.216 58.200 0.026 0.000 1.107 2 S CB 0.000 63.204 63.200 0.006 0.000 0.593 3 N N -0.357 118.362 118.700 0.032 0.000 5.297 3 N HA 0.197 4.937 4.740 0.000 0.000 0.192 3 N C -1.074 174.469 175.510 0.055 0.000 1.119 3 N CA -0.104 52.970 53.050 0.040 0.000 0.829 3 N CB 0.527 39.042 38.487 0.047 0.000 1.577 3 N HN 0.762 nan 8.380 nan 0.000 0.541 4 T N 1.555 116.143 114.554 0.057 0.000 2.906 4 T HA 0.322 4.672 4.350 0.000 0.000 0.320 4 T C 1.082 175.844 174.700 0.103 0.000 1.088 4 T CA 0.435 62.579 62.100 0.074 0.000 1.120 4 T CB 0.192 69.098 68.868 0.064 0.000 1.000 4 T HN 0.367 nan 8.240 nan 0.000 0.550 5 L N 1.203 122.509 121.223 0.140 0.000 3.174 5 L HA 0.503 4.843 4.340 0.000 0.000 0.283 5 L C -0.380 176.660 176.870 0.284 0.000 1.187 5 L CA -0.134 54.815 54.840 0.181 0.000 1.018 5 L CB 0.613 42.777 42.059 0.174 0.000 1.433 5 L HN 0.597 nan 8.230 nan 0.000 0.593 6 F N -0.186 119.818 119.950 0.090 0.000 2.686 6 F HA 0.517 5.044 4.527 0.000 0.000 0.315 6 F C -2.336 173.537 175.800 0.122 0.000 1.088 6 F CA -0.971 57.097 58.000 0.113 0.000 1.034 6 F CB 1.219 40.274 39.000 0.091 0.000 1.280 6 F HN -0.209 nan 8.300 nan 0.000 0.463 7 D N 3.665 123.543 120.400 -0.869 0.000 2.732 7 D HA 0.586 5.226 4.640 0.000 0.000 0.229 7 D C -1.911 173.817 176.300 -0.954 0.000 1.152 7 D CA 0.250 53.809 54.000 -0.734 0.000 0.854 7 D CB 2.419 43.067 40.800 -0.253 0.000 1.590 7 D HN 0.708 nan 8.370 nan 0.000 0.468 8 D N 1.186 121.259 120.400 -0.546 0.000 2.807 8 D HA 0.322 4.963 4.640 0.000 0.000 0.279 8 D C -1.136 175.077 176.300 -0.145 0.000 1.247 8 D CA -0.368 53.436 54.000 -0.327 0.000 0.749 8 D CB 1.339 41.932 40.800 -0.345 0.000 1.264 8 D HN 0.347 nan 8.370 nan 0.000 0.421 9 I N 1.588 122.016 120.570 -0.238 0.000 2.441 9 I HA 0.445 4.615 4.170 0.000 0.000 0.295 9 I C -0.582 175.367 176.117 -0.279 0.000 0.994 9 I CA -0.576 60.667 61.300 -0.096 0.000 1.144 9 I CB 1.181 39.147 38.000 -0.056 0.000 1.314 9 I HN 0.166 nan 8.210 nan 0.000 0.445 10 F N 2.973 122.964 119.950 0.068 0.000 2.593 10 F HA 0.459 4.986 4.527 0.000 0.000 0.320 10 F C -0.022 175.810 175.800 0.054 0.000 1.060 10 F CA -0.707 57.336 58.000 0.071 0.000 0.940 10 F CB 1.833 40.884 39.000 0.086 0.000 1.268 10 F HN 0.303 nan 8.300 nan 0.000 0.475 11 Q N 1.877 121.823 119.800 0.244 0.000 2.357 11 Q HA 0.549 4.889 4.340 0.000 0.000 0.266 11 Q C -1.518 174.563 176.000 0.135 0.000 1.021 11 Q CA -0.616 55.274 55.803 0.146 0.000 0.784 11 Q CB 1.530 30.319 28.738 0.086 0.000 1.243 11 Q HN 0.533 nan 8.270 nan 0.000 0.465 12 V N 3.451 123.426 119.914 0.101 0.000 2.720 12 V HA 0.014 4.134 4.120 0.000 0.000 0.307 12 V C 0.960 177.081 176.094 0.046 0.000 1.071 12 V CA 1.365 63.702 62.300 0.061 0.000 1.199 12 V CB 1.006 32.846 31.823 0.029 0.000 0.900 12 V HN 1.015 nan 8.190 nan 0.000 0.494 13 S N 1.605 117.327 115.700 0.038 0.000 2.787 13 S HA 0.364 4.834 4.470 0.000 0.000 0.255 13 S C -0.003 174.608 174.600 0.018 0.000 1.051 13 S CA -0.194 58.023 58.200 0.030 0.000 1.124 13 S CB 0.248 63.471 63.200 0.039 0.000 1.104 13 S HN 0.814 nan 8.310 nan 0.000 0.623 14 E N 0.317 120.524 120.200 0.011 0.000 2.522 14 E HA 0.397 4.748 4.350 0.000 0.000 0.315 14 E C -2.022 174.576 176.600 -0.002 0.000 0.917 14 E CA -0.349 56.054 56.400 0.005 0.000 0.796 14 E CB 2.128 31.833 29.700 0.009 0.000 1.323 14 E HN 0.129 nan 8.360 nan 0.000 0.397 15 V N 3.418 123.328 119.914 -0.007 0.000 2.539 15 V HA 0.482 4.602 4.120 0.000 0.000 0.292 15 V C -0.961 175.131 176.094 -0.003 0.000 1.045 15 V CA -0.015 62.278 62.300 -0.010 0.000 0.945 15 V CB 1.748 33.559 31.823 -0.021 0.000 0.993 15 V HN 0.697 nan 8.190 nan 0.000 0.464 16 D N 6.598 127.001 120.400 0.006 0.000 2.386 16 D HA 0.380 5.020 4.640 0.000 0.000 0.247 16 D C -2.706 173.606 176.300 0.019 0.000 1.336 16 D CA -1.417 52.587 54.000 0.007 0.000 0.976 16 D CB 2.350 43.155 40.800 0.008 0.000 1.257 16 D HN 0.317 nan 8.370 nan 0.000 0.570 17 P HA 0.251 nan 4.420 nan 0.000 0.225 17 P C 0.656 177.923 177.300 -0.055 0.000 1.813 17 P CA -0.331 62.780 63.100 0.018 0.000 1.013 17 P CB -0.052 31.657 31.700 0.015 0.000 1.961 18 G N 2.793 111.530 108.800 -0.105 0.000 2.764 18 G HA2 -0.085 3.875 3.960 0.000 0.000 0.278 18 G HA3 -0.085 3.875 3.960 0.000 0.000 0.278 18 G C 0.724 175.351 174.900 -0.455 0.000 0.686 18 G CA -0.351 44.615 45.100 -0.225 0.000 2.105 18 G HN 0.257 nan 8.290 nan 0.000 0.562 19 R N -1.194 119.135 120.500 -0.286 0.000 3.651 19 R HA -0.180 4.160 4.340 0.000 0.000 0.292 19 R C -0.668 175.469 176.300 -0.271 0.000 1.161 19 R CA 0.867 56.810 56.100 -0.262 0.000 0.787 19 R CB -2.362 27.797 30.300 -0.235 0.000 1.249 19 R HN 0.707 nan 8.270 nan 0.000 0.476 20 Y N -0.680 119.623 120.300 0.004 0.000 2.650 20 Y HA 0.411 4.962 4.550 0.000 0.000 0.331 20 Y C 1.529 177.432 175.900 0.005 0.000 1.082 20 Y CA -1.031 57.073 58.100 0.006 0.000 1.171 20 Y CB 1.118 39.584 38.460 0.010 0.000 1.326 20 Y HN -0.036 nan 8.280 nan 0.000 0.513 21 N N 0.326 119.144 118.700 0.196 0.000 2.377 21 N HA 0.202 4.942 4.740 0.000 0.000 0.259 21 N C -0.304 175.251 175.510 0.075 0.000 1.332 21 N CA -0.064 53.047 53.050 0.101 0.000 0.877 21 N CB 1.151 39.679 38.487 0.068 0.000 1.299 21 N HN 0.655 nan 8.380 nan 0.000 0.501 22 K N -0.145 120.304 120.400 0.082 0.000 2.552 22 K HA 0.202 4.522 4.320 0.000 0.000 0.196 22 K C -0.693 175.926 176.600 0.032 0.000 1.785 22 K CA 0.233 56.543 56.287 0.038 0.000 1.076 22 K CB 1.766 34.267 32.500 0.003 0.000 1.559 22 K HN -0.126 nan 8.250 nan 0.000 0.591 23 V N 0.501 120.449 119.914 0.056 0.000 2.962 23 V HA 0.456 4.576 4.120 0.000 0.000 0.313 23 V C -1.099 175.091 176.094 0.160 0.000 1.099 23 V CA -0.796 61.537 62.300 0.055 0.000 0.971 23 V CB 2.291 34.049 31.823 -0.109 0.000 1.028 23 V HN 0.127 nan 8.190 nan 0.000 0.430 24 C N 2.917 122.285 119.300 0.114 0.000 2.716 24 C HA 0.486 4.946 4.460 0.000 0.000 0.366 24 C C -0.093 174.942 174.990 0.075 0.000 1.073 24 C CA -0.992 58.084 59.018 0.096 0.000 1.260 24 C CB 1.525 29.288 27.740 0.038 0.000 1.755 24 C HN 0.975 nan 8.230 nan 0.000 0.475 25 R N 2.773 123.323 120.500 0.083 0.000 2.316 25 R HA 0.629 4.969 4.340 0.000 0.000 0.314 25 R C -0.895 175.422 176.300 0.029 0.000 1.069 25 R CA 0.028 56.165 56.100 0.062 0.000 0.959 25 R CB 0.322 30.663 30.300 0.069 0.000 0.987 25 R HN 0.651 nan 8.270 nan 0.000 0.446 26 I N 3.006 123.583 120.570 0.012 0.000 2.474 26 I HA 0.289 4.459 4.170 0.000 0.000 0.294 26 I C -0.801 175.309 176.117 -0.013 0.000 1.005 26 I CA -0.584 60.712 61.300 -0.008 0.000 1.113 26 I CB 1.934 39.917 38.000 -0.028 0.000 1.289 26 I HN 0.642 nan 8.210 nan 0.000 0.436 27 E N 5.158 125.355 120.200 -0.005 0.000 2.195 27 E HA 0.896 5.246 4.350 0.000 0.000 0.271 27 E C -1.538 175.072 176.600 0.015 0.000 0.923 27 E CA -0.606 55.795 56.400 0.002 0.000 0.790 27 E CB 1.734 31.442 29.700 0.013 0.000 1.155 27 E HN 0.705 nan 8.360 nan 0.000 0.402 28 A N 1.947 124.786 122.820 0.032 0.000 2.599 28 A HA 0.906 5.226 4.320 0.000 0.000 0.290 28 A C -1.582 176.124 177.584 0.204 0.000 1.101 28 A CA -0.229 51.873 52.037 0.108 0.000 0.674 28 A CB 1.342 20.399 19.000 0.095 0.000 1.277 28 A HN 0.770 nan 8.150 nan 0.000 0.419 29 A N -0.000 122.998 122.820 0.297 0.000 2.449 29 A HA 0.782 5.102 4.320 0.000 0.000 0.302 29 A C -0.001 177.739 177.584 0.261 0.000 1.048 29 A CA 0.118 52.326 52.037 0.285 0.000 0.708 29 A CB 1.317 20.400 19.000 0.138 0.000 1.274 29 A HN 1.953 nan 8.150 nan 0.000 0.410 30 S N 0.395 116.135 115.700 0.068 0.000 2.549 30 S HA 0.260 4.730 4.470 0.000 0.000 0.283 30 S C 1.438 175.950 174.600 -0.147 0.000 1.320 30 S CA 0.458 58.438 58.200 -0.366 0.000 1.058 30 S CB 0.226 63.218 63.200 -0.347 0.000 0.882 30 S HN 1.207 nan 8.310 nan 0.000 0.498 31 T N 1.957 116.411 114.554 -0.167 0.000 3.148 31 T HA 0.064 4.414 4.350 0.000 0.000 0.253 31 T C 1.248 175.903 174.700 -0.075 0.000 1.134 31 T CA 0.784 62.837 62.100 -0.079 0.000 1.051 31 T CB -0.260 68.576 68.868 -0.054 0.000 0.959 31 T HN 0.618 nan 8.240 nan 0.000 0.525 32 T N 0.619 115.113 114.554 -0.099 0.000 3.151 32 T HA 0.157 4.507 4.350 0.000 0.000 0.239 32 T C 0.471 175.145 174.700 -0.044 0.000 0.979 32 T CA -0.055 62.000 62.100 -0.074 0.000 1.194 32 T CB 0.125 68.936 68.868 -0.094 0.000 0.982 32 T HN 0.210 nan 8.240 nan 0.000 0.428 33 Q N 2.031 121.813 119.800 -0.029 0.000 2.303 33 Q HA 0.353 4.694 4.340 0.000 0.000 0.257 33 Q C -0.372 175.646 176.000 0.031 0.000 0.941 33 Q CA -0.005 55.808 55.803 0.017 0.000 0.931 33 Q CB 1.605 30.390 28.738 0.079 0.000 1.215 33 Q HN 0.329 nan 8.270 nan 0.000 0.437 34 D N 1.390 121.808 120.400 0.029 0.000 2.224 34 D HA -0.146 4.494 4.640 0.000 0.000 0.205 34 D C 0.658 176.986 176.300 0.046 0.000 0.965 34 D CA 0.967 54.987 54.000 0.032 0.000 0.852 34 D CB 0.438 41.252 40.800 0.023 0.000 0.947 34 D HN 0.528 nan 8.370 nan 0.000 0.494 35 Q N 0.083 119.918 119.800 0.058 0.000 2.412 35 Q HA 0.182 4.522 4.340 0.000 0.000 0.298 35 Q C -0.763 175.286 176.000 0.082 0.000 0.938 35 Q CA -0.221 55.620 55.803 0.065 0.000 0.968 35 Q CB 0.039 28.817 28.738 0.066 0.000 1.187 35 Q HN 0.123 nan 8.270 nan 0.000 0.421 36 C N 1.867 121.222 119.300 0.092 0.000 2.727 36 C HA 0.513 4.973 4.460 0.000 0.000 0.369 36 C C -1.094 174.000 174.990 0.172 0.000 1.067 36 C CA -0.530 58.568 59.018 0.134 0.000 1.273 36 C CB 0.669 28.509 27.740 0.168 0.000 1.778 36 C HN 0.770 nan 8.230 nan 0.000 0.467 37 K N 4.140 124.628 120.400 0.146 0.000 2.352 37 K HA 0.939 5.260 4.320 0.000 0.000 0.240 37 K C -1.497 175.166 176.600 0.105 0.000 1.017 37 K CA -0.927 55.450 56.287 0.149 0.000 0.851 37 K CB 2.164 34.709 32.500 0.074 0.000 1.261 37 K HN 0.488 nan 8.250 nan 0.000 0.451 38 L N -0.144 121.096 121.223 0.028 0.000 2.482 38 L HA 0.477 4.817 4.340 0.000 0.000 0.263 38 L C -1.776 175.029 176.870 -0.108 0.000 0.957 38 L CA 0.166 54.924 54.840 -0.137 0.000 0.836 38 L CB 2.793 44.567 42.059 -0.475 0.000 1.324 38 L HN 0.852 nan 8.230 nan 0.000 0.406 39 T N 5.199 119.694 114.554 -0.098 0.000 2.879 39 T HA 0.769 5.119 4.350 0.000 0.000 0.290 39 T C -1.533 173.149 174.700 -0.030 0.000 0.993 39 T CA -0.333 61.739 62.100 -0.046 0.000 0.975 39 T CB 1.464 70.325 68.868 -0.012 0.000 0.981 39 T HN 0.575 nan 8.240 nan 0.000 0.439 40 L N 2.213 123.427 121.223 -0.015 0.000 2.466 40 L HA 0.573 4.913 4.340 0.000 0.000 0.258 40 L C -1.745 175.145 176.870 0.034 0.000 0.973 40 L CA -0.510 54.337 54.840 0.013 0.000 0.826 40 L CB 2.311 44.345 42.059 -0.042 0.000 1.372 40 L HN 0.468 nan 8.230 nan 0.000 0.409 41 D N 5.203 125.648 120.400 0.075 0.000 2.347 41 D HA 0.398 5.038 4.640 0.000 0.000 0.235 41 D C -0.380 175.959 176.300 0.065 0.000 1.149 41 D CA 0.106 54.154 54.000 0.080 0.000 0.850 41 D CB 1.492 42.358 40.800 0.111 0.000 1.061 41 D HN 0.274 nan 8.370 nan 0.000 0.487 42 I N 2.359 122.954 120.570 0.041 0.000 2.441 42 I HA 0.082 4.252 4.170 0.000 0.000 0.295 42 I C 0.614 176.788 176.117 0.095 0.000 0.994 42 I CA -0.691 60.626 61.300 0.028 0.000 1.144 42 I CB 1.673 39.598 38.000 -0.125 0.000 1.314 42 I HN 0.174 nan 8.210 nan 0.000 0.445 43 N N 6.066 124.915 118.700 0.247 0.000 2.498 43 N HA -0.004 4.736 4.740 0.000 0.000 0.277 43 N C 0.636 176.236 175.510 0.151 0.000 1.208 43 N CA 0.218 53.383 53.050 0.191 0.000 1.029 43 N CB 0.529 39.146 38.487 0.218 0.000 1.403 43 N HN 0.388 nan 8.380 nan 0.000 0.500 44 V N 2.399 122.349 119.914 0.060 0.000 3.383 44 V HA -0.066 4.055 4.120 0.000 0.000 0.272 44 V C 1.936 178.041 176.094 0.019 0.000 1.181 44 V CA 1.011 63.313 62.300 0.004 0.000 1.171 44 V CB -0.650 31.157 31.823 -0.025 0.000 0.800 44 V HN 0.660 nan 8.190 nan 0.000 0.515 45 E N -0.703 119.532 120.200 0.058 0.000 2.364 45 E HA 0.042 4.393 4.350 0.000 0.000 0.196 45 E C 1.916 178.565 176.600 0.081 0.000 0.990 45 E CA 0.228 56.659 56.400 0.052 0.000 0.886 45 E CB 0.370 30.098 29.700 0.046 0.000 0.866 45 E HN 0.560 nan 8.360 nan 0.000 0.493 46 L N -0.479 120.829 121.223 0.142 0.000 2.265 46 L HA 0.132 4.472 4.340 0.000 0.000 0.195 46 L C 0.708 177.754 176.870 0.294 0.000 1.083 46 L CA 0.226 55.186 54.840 0.199 0.000 0.798 46 L CB 0.265 42.456 42.059 0.221 0.000 0.989 46 L HN 0.047 nan 8.230 nan 0.000 0.472 47 F N 2.850 122.901 119.950 0.168 0.000 2.366 47 F HA 0.453 4.981 4.527 0.000 0.000 0.357 47 F C -2.414 173.351 175.800 -0.059 0.000 1.107 47 F CA -3.290 54.750 58.000 0.067 0.000 1.208 47 F CB 0.211 39.278 39.000 0.111 0.000 1.464 47 F HN -0.196 nan 8.300 nan 0.000 0.501 48 P HA 0.133 nan 4.420 nan 0.000 0.268 48 P C -1.046 175.944 177.300 -0.516 0.000 1.205 48 P CA 0.065 62.980 63.100 -0.309 0.000 0.771 48 P CB 1.372 32.965 31.700 -0.179 0.000 0.858 49 V N 2.314 122.019 119.914 -0.349 0.000 2.569 49 V HA 0.563 4.683 4.120 0.000 0.000 0.301 49 V C 0.264 176.253 176.094 -0.174 0.000 1.044 49 V CA -0.813 61.292 62.300 -0.325 0.000 0.874 49 V CB 1.533 33.183 31.823 -0.289 0.000 1.002 49 V HN 0.728 nan 8.190 nan 0.000 0.424 50 A N 3.869 126.602 122.820 -0.145 0.000 2.287 50 A HA 0.905 5.225 4.320 0.000 0.000 0.273 50 A C 0.650 178.198 177.584 -0.059 0.000 1.091 50 A CA 0.247 52.234 52.037 -0.084 0.000 0.817 50 A CB 0.767 19.725 19.000 -0.069 0.000 1.069 50 A HN 1.382 nan 8.150 nan 0.000 0.492 51 A N -0.474 122.324 122.820 -0.037 0.000 2.366 51 A HA 0.444 4.764 4.320 0.000 0.000 0.250 51 A C 0.813 178.390 177.584 -0.011 0.000 1.099 51 A CA 0.402 52.428 52.037 -0.019 0.000 0.794 51 A CB -0.097 18.896 19.000 -0.012 0.000 1.056 51 A HN 1.199 nan 8.150 nan 0.000 0.499 52 Q N -1.066 118.736 119.800 0.003 0.000 2.243 52 Q HA -0.204 4.136 4.340 0.000 0.000 0.208 52 Q C -0.178 175.830 176.000 0.013 0.000 0.722 52 Q CA 1.597 57.406 55.803 0.011 0.000 1.420 52 Q CB -1.963 26.779 28.738 0.006 0.000 1.787 52 Q HN 0.886 nan 8.270 nan 0.000 0.653 53 D N 0.752 121.155 120.400 0.005 0.000 2.346 53 D HA 0.175 4.815 4.640 0.000 0.000 0.236 53 D C 0.349 176.677 176.300 0.047 0.000 1.259 53 D CA 0.815 54.823 54.000 0.012 0.000 0.898 53 D CB 0.452 41.243 40.800 -0.014 0.000 1.178 53 D HN 0.239 nan 8.370 nan 0.000 0.457 54 S N 0.214 115.954 115.700 0.066 0.000 2.571 54 S HA 0.470 4.940 4.470 0.000 0.000 0.238 54 S C -0.403 174.272 174.600 0.126 0.000 1.153 54 S CA -0.937 57.320 58.200 0.095 0.000 1.141 54 S CB -0.135 63.106 63.200 0.069 0.000 1.133 54 S HN 0.278 nan 8.310 nan 0.000 0.464 55 L N 1.775 123.102 121.223 0.174 0.000 2.307 55 L HA 0.598 4.938 4.340 0.000 0.000 0.282 55 L C 0.296 177.300 176.870 0.224 0.000 1.051 55 L CA -0.753 54.209 54.840 0.203 0.000 0.804 55 L CB 1.077 43.266 42.059 0.217 0.000 1.197 55 L HN 0.387 nan 8.230 nan 0.000 0.431 56 T N 2.252 116.923 114.554 0.195 0.000 2.869 56 T HA 0.447 4.798 4.350 0.000 0.000 0.295 56 T C -0.055 174.775 174.700 0.217 0.000 0.987 56 T CA -0.220 61.999 62.100 0.198 0.000 1.109 56 T CB 1.404 70.380 68.868 0.180 0.000 0.932 56 T HN 0.299 nan 8.240 nan 0.000 0.518 57 V N 3.581 123.632 119.914 0.229 0.000 2.760 57 V HA 0.704 4.824 4.120 0.000 0.000 0.309 57 V C -0.282 175.885 176.094 0.122 0.000 1.077 57 V CA -0.734 61.681 62.300 0.192 0.000 0.910 57 V CB 2.543 34.556 31.823 0.316 0.000 1.008 57 V HN 1.073 nan 8.190 nan 0.000 0.424 58 T N 4.728 119.306 114.554 0.040 0.000 2.932 58 T HA 0.626 4.977 4.350 0.000 0.000 0.318 58 T C -1.081 173.658 174.700 0.064 0.000 1.265 58 T CA -0.503 61.608 62.100 0.018 0.000 1.036 58 T CB 1.843 70.656 68.868 -0.092 0.000 1.209 58 T HN 0.444 nan 8.240 nan 0.000 0.484 59 I N 1.252 121.921 120.570 0.165 0.000 2.382 59 I HA 0.737 4.907 4.170 0.000 0.000 0.286 59 I C 0.350 176.537 176.117 0.118 0.000 1.002 59 I CA -0.943 60.433 61.300 0.125 0.000 1.135 59 I CB 0.745 38.822 38.000 0.128 0.000 1.288 59 I HN 0.826 nan 8.210 nan 0.000 0.448 60 A N 4.788 127.672 122.820 0.106 0.000 2.580 60 A HA 0.827 5.147 4.320 0.000 0.000 0.275 60 A C 0.441 178.140 177.584 0.192 0.000 1.321 60 A CA -0.159 51.937 52.037 0.097 0.000 0.924 60 A CB 0.942 19.942 19.000 0.000 0.000 1.512 60 A HN 0.819 nan 8.150 nan 0.000 0.492 61 S N -1.557 114.241 115.700 0.164 0.000 2.924 61 S HA 0.507 4.977 4.470 0.000 0.000 0.244 61 S C -0.104 174.623 174.600 0.212 0.000 0.842 61 S CA 0.460 58.832 58.200 0.286 0.000 1.086 61 S CB -0.812 62.514 63.200 0.212 0.000 1.295 61 S HN 1.985 nan 8.310 nan 0.000 0.500 62 S N 0.734 116.385 115.700 -0.082 0.000 4.107 62 S HA 0.519 4.989 4.470 0.000 0.000 0.275 62 S C -0.447 173.933 174.600 -0.367 0.000 1.010 62 S CA -0.995 57.112 58.200 -0.154 0.000 1.267 62 S CB -0.191 62.962 63.200 -0.078 0.000 1.820 62 S HN 0.315 nan 8.310 nan 0.000 0.449 77 R N 2.233 122.758 120.500 0.042 0.000 2.537 77 R HA 0.445 4.785 4.340 0.000 0.000 0.280 77 R C 0.854 177.184 176.300 0.050 0.000 1.058 77 R CA -0.193 55.928 56.100 0.035 0.000 1.057 77 R CB 0.527 30.839 30.300 0.020 0.000 0.973 77 R HN 0.733 nan 8.270 nan 0.000 0.438 78 S N 2.398 118.131 115.700 0.054 0.000 2.561 78 S HA -0.142 4.328 4.470 0.000 0.000 0.294 78 S C -0.241 174.435 174.600 0.128 0.000 1.294 78 S CA -0.581 57.672 58.200 0.089 0.000 1.055 78 S CB 0.381 63.625 63.200 0.073 0.000 0.819 78 S HN 0.660 nan 8.310 nan 0.000 0.503 79 W N 5.430 126.710 121.300 -0.034 0.000 2.598 79 W HA 0.266 4.926 4.660 0.000 0.000 0.396 79 W C 0.461 176.966 176.519 -0.023 0.000 1.142 79 W CA -0.817 56.506 57.345 -0.037 0.000 1.568 79 W CB -0.169 29.262 29.460 -0.049 0.000 1.637 79 W HN 0.692 nan 8.180 nan 0.000 0.417 80 R N 6.937 127.279 120.500 -0.263 0.000 2.537 80 R HA -0.021 4.320 4.340 0.000 0.000 0.281 80 R C -1.669 174.113 176.300 -0.862 0.000 0.988 80 R CA -0.933 54.938 56.100 -0.382 0.000 1.077 80 R CB -0.281 29.847 30.300 -0.285 0.000 0.932 80 R HN 0.298 nan 8.270 nan 0.000 0.409 81 P HA 0.034 nan 4.420 nan 0.000 0.266 81 P C -2.390 174.596 177.300 -0.522 0.000 1.195 81 P CA -0.847 61.844 63.100 -0.682 0.000 0.768 81 P CB 0.136 31.701 31.700 -0.226 0.000 0.838 82 P HA 0.429 nan 4.420 nan 0.000 0.281 82 P C -0.954 176.257 177.300 -0.147 0.000 1.281 82 P CA -0.521 62.407 63.100 -0.287 0.000 0.811 82 P CB 0.853 32.437 31.700 -0.195 0.000 1.154 83 Q N -0.841 118.892 119.800 -0.110 0.000 3.825 83 Q HA 0.478 4.818 4.340 0.000 0.000 0.218 83 Q C 0.272 176.242 176.000 -0.051 0.000 0.882 83 Q CA -0.203 55.560 55.803 -0.067 0.000 0.766 83 Q CB 0.613 29.312 28.738 -0.065 0.000 1.497 83 Q HN 0.481 nan 8.270 nan 0.000 0.428 84 A N -0.078 122.720 122.820 -0.036 0.000 1.935 84 A HA 0.133 4.453 4.320 0.000 0.000 0.214 84 A C 1.698 179.272 177.584 -0.016 0.000 1.178 84 A CA 1.323 53.345 52.037 -0.025 0.000 0.640 84 A CB -0.065 18.932 19.000 -0.005 0.000 0.825 84 A HN 0.604 nan 8.150 nan 0.000 0.447 85 G N -0.711 108.082 108.800 -0.011 0.000 2.920 85 G HA2 0.026 3.986 3.960 0.000 0.000 0.208 85 G HA3 0.026 3.986 3.960 0.000 0.000 0.208 85 G C 0.934 175.825 174.900 -0.015 0.000 1.159 85 G CA 1.114 46.208 45.100 -0.010 0.000 0.784 85 G HN 0.521 nan 8.290 nan 0.000 0.535 86 D N -0.674 119.714 120.400 -0.021 0.000 2.392 86 D HA 0.086 4.726 4.640 0.000 0.000 0.206 86 D C 1.784 178.065 176.300 -0.030 0.000 1.046 86 D CA 0.127 54.112 54.000 -0.025 0.000 0.865 86 D CB 0.390 41.173 40.800 -0.028 0.000 0.969 86 D HN 0.191 nan 8.370 nan 0.000 0.509 87 R N -0.610 119.869 120.500 -0.034 0.000 3.149 87 R HA 0.469 4.810 4.340 0.000 0.000 0.213 87 R C -0.417 175.865 176.300 -0.029 0.000 1.639 87 R CA -0.712 55.365 56.100 -0.038 0.000 0.930 87 R CB -0.124 30.143 30.300 -0.054 0.000 2.313 87 R HN -0.162 nan 8.270 nan 0.000 0.533 88 S N 2.431 118.112 115.700 -0.031 0.000 2.516 88 S HA 0.123 4.593 4.470 0.000 0.000 0.268 88 S C 1.050 175.637 174.600 -0.022 0.000 1.251 88 S CA -0.612 57.573 58.200 -0.025 0.000 1.153 88 S CB 0.228 63.411 63.200 -0.028 0.000 1.009 88 S HN 0.473 nan 8.310 nan 0.000 0.479 89 L N 2.967 124.184 121.223 -0.009 0.000 2.551 89 L HA 0.293 4.633 4.340 0.000 0.000 0.228 89 L C 1.546 178.426 176.870 0.017 0.000 1.153 89 L CA 1.689 56.533 54.840 0.006 0.000 0.851 89 L CB -2.518 39.552 42.059 0.018 0.000 0.959 89 L HN 0.784 nan 8.230 nan 0.000 0.451 90 A N 0.668 123.493 122.820 0.009 0.000 2.901 90 A HA -0.356 3.964 4.320 0.000 0.000 0.283 90 A C 1.432 179.077 177.584 0.101 0.000 1.298 90 A CA 2.025 54.074 52.037 0.021 0.000 1.013 90 A CB -1.956 17.021 19.000 -0.038 0.000 0.926 90 A HN 0.851 nan 8.150 nan 0.000 0.628 91 D N -2.066 118.413 120.400 0.133 0.000 3.061 91 D HA 0.135 4.775 4.640 0.000 0.000 0.243 91 D C 0.638 177.032 176.300 0.157 0.000 1.572 91 D CA 0.958 55.149 54.000 0.318 0.000 1.269 91 D CB -0.811 40.158 40.800 0.282 0.000 1.023 91 D HN 0.826 nan 8.370 nan 0.000 0.280 92 D N -0.549 119.884 120.400 0.055 0.000 2.882 92 D HA -0.255 4.385 4.640 0.000 0.000 0.229 92 D C -1.034 175.181 176.300 -0.141 0.000 1.167 92 D CA 0.792 54.762 54.000 -0.051 0.000 0.759 92 D CB -2.559 38.181 40.800 -0.100 0.000 1.088 92 D HN 0.415 nan 8.370 nan 0.000 0.425 93 Y N -0.401 119.887 120.300 -0.021 0.000 2.432 93 Y HA 0.449 4.999 4.550 0.000 0.000 0.322 93 Y C 1.624 177.490 175.900 -0.057 0.000 1.246 93 Y CA -0.701 57.376 58.100 -0.039 0.000 1.268 93 Y CB 0.988 39.420 38.460 -0.046 0.000 1.276 93 Y HN -0.279 nan 8.280 nan 0.000 0.499 94 D N -0.338 120.108 120.400 0.076 0.000 2.234 94 D HA -0.067 4.573 4.640 0.000 0.000 0.205 94 D C -0.975 175.261 176.300 -0.107 0.000 0.962 94 D CA 1.489 55.465 54.000 -0.039 0.000 0.855 94 D CB 0.154 40.893 40.800 -0.102 0.000 0.951 94 D HN 0.408 nan 8.370 nan 0.000 0.500 95 Y N -0.384 119.715 120.300 -0.335 0.000 2.333 95 Y HA 0.384 4.934 4.550 0.000 0.000 0.319 95 Y C -1.984 173.759 175.900 -0.261 0.000 1.200 95 Y CA -0.795 57.077 58.100 -0.379 0.000 1.084 95 Y CB 1.298 39.267 38.460 -0.818 0.000 1.268 95 Y HN -0.354 nan 8.280 nan 0.000 0.422 96 V N 7.622 127.269 119.914 -0.445 0.000 2.577 96 V HA 0.457 4.577 4.120 0.000 0.000 0.294 96 V C -0.508 175.403 176.094 -0.304 0.000 1.052 96 V CA -0.640 61.501 62.300 -0.264 0.000 0.891 96 V CB 1.481 33.249 31.823 -0.092 0.000 1.017 96 V HN 0.817 nan 8.190 nan 0.000 0.436 97 M N 3.821 123.236 119.600 -0.309 0.000 2.705 97 M HA 0.630 5.110 4.480 0.000 0.000 0.311 97 M C -1.270 175.062 176.300 0.053 0.000 1.214 97 M CA -0.915 54.231 55.300 -0.256 0.000 0.920 97 M CB 2.520 34.763 32.600 -0.595 0.000 1.687 97 M HN 0.652 nan 8.290 nan 0.000 0.481 98 Y N 0.465 120.792 120.300 0.046 0.000 2.376 98 Y HA 0.677 5.227 4.550 0.000 0.000 0.326 98 Y C -0.535 175.409 175.900 0.074 0.000 0.970 98 Y CA -0.474 57.571 58.100 -0.091 0.000 1.248 98 Y CB 1.105 39.312 38.460 -0.422 0.000 1.117 98 Y HN 0.740 nan 8.280 nan 0.000 0.476 99 G N 2.433 110.895 108.800 -0.563 0.000 3.108 99 G HA2 0.648 4.609 3.960 0.000 0.000 0.268 99 G HA3 0.648 4.609 3.960 0.000 0.000 0.268 99 G C -1.254 173.194 174.900 -0.753 0.000 1.361 99 G CA -1.002 43.560 45.100 -0.897 0.000 1.047 99 G HN 0.481 nan 8.290 nan 0.000 0.540 100 T N -0.781 113.500 114.554 -0.456 0.000 2.908 100 T HA 0.686 5.036 4.350 0.000 0.000 0.290 100 T C -0.164 174.484 174.700 -0.088 0.000 1.034 100 T CA -0.315 61.662 62.100 -0.204 0.000 1.010 100 T CB 1.851 70.624 68.868 -0.159 0.000 1.068 100 T HN 0.951 nan 8.240 nan 0.000 0.481 101 A N 1.535 124.273 122.820 -0.136 0.000 2.301 101 A HA 0.629 4.949 4.320 0.000 0.000 0.298 101 A C 0.028 177.493 177.584 -0.199 0.000 1.185 101 A CA -0.758 50.972 52.037 -0.512 0.000 0.830 101 A CB -0.081 18.610 19.000 -0.515 0.000 1.112 101 A HN 1.120 nan 8.150 nan 0.000 0.508 102 Y N 0.260 120.313 120.300 -0.411 0.000 2.471 102 Y HA 0.580 5.130 4.550 0.000 0.000 0.249 102 Y C 0.182 175.968 175.900 -0.190 0.000 1.116 102 Y CA -0.524 57.442 58.100 -0.223 0.000 1.240 102 Y CB 0.586 38.929 38.460 -0.194 0.000 1.251 102 Y HN 0.402 nan 8.280 nan 0.000 0.527 103 K N 0.864 120.920 120.400 -0.574 0.000 2.578 103 K HA 0.349 4.669 4.320 0.000 0.000 0.269 103 K C -2.478 173.827 176.600 -0.492 0.000 0.941 103 K CA -0.534 55.564 56.287 -0.314 0.000 0.847 103 K CB 2.008 34.275 32.500 -0.390 0.000 1.397 103 K HN 0.082 nan 8.250 nan 0.000 0.422 104 F N 1.643 121.541 119.950 -0.087 0.000 2.499 104 F HA 0.355 4.882 4.527 0.000 0.000 0.333 104 F C 0.259 176.040 175.800 -0.031 0.000 1.138 104 F CA -0.676 57.280 58.000 -0.074 0.000 0.945 104 F CB 1.814 40.756 39.000 -0.095 0.000 1.181 104 F HN 0.322 nan 8.300 nan 0.000 0.435 105 E N 3.132 123.394 120.200 0.103 0.000 2.155 105 E HA 0.192 4.542 4.350 0.000 0.000 0.264 105 E C -0.804 175.825 176.600 0.047 0.000 0.886 105 E CA -0.551 55.900 56.400 0.085 0.000 0.752 105 E CB 1.074 30.863 29.700 0.149 0.000 1.133 105 E HN 0.497 nan 8.360 nan 0.000 0.414 106 E N 4.021 124.245 120.200 0.041 0.000 2.104 106 E HA 0.046 4.396 4.350 0.000 0.000 0.278 106 E C 0.569 177.181 176.600 0.020 0.000 1.127 106 E CA -0.013 56.402 56.400 0.025 0.000 0.897 106 E CB 1.367 31.080 29.700 0.022 0.000 1.043 106 E HN 0.427 nan 8.360 nan 0.000 0.410 107 V N 2.776 122.697 119.914 0.013 0.000 3.444 107 V HA -0.151 3.969 4.120 0.000 0.000 0.271 107 V C 0.454 176.556 176.094 0.013 0.000 1.188 107 V CA 0.882 63.189 62.300 0.013 0.000 1.168 107 V CB -1.715 30.111 31.823 0.005 0.000 0.810 107 V HN 0.880 nan 8.190 nan 0.000 0.500 108 S N -0.835 114.873 115.700 0.014 0.000 3.223 108 S HA -0.141 4.329 4.470 0.000 0.000 0.856 108 S C -0.280 174.329 174.600 0.015 0.000 1.079 108 S CA 0.584 58.792 58.200 0.014 0.000 1.166 108 S CB -0.606 62.601 63.200 0.013 0.000 0.818 108 S HN 0.656 nan 8.310 nan 0.000 0.256 109 K N 0.500 120.910 120.400 0.016 0.000 8.070 109 K HA -0.079 4.242 4.320 0.000 0.000 0.189 109 K C -1.481 175.131 176.600 0.021 0.000 1.602 109 K CA 0.068 56.366 56.287 0.018 0.000 0.928 109 K CB -1.851 30.661 32.500 0.020 0.000 0.362 109 K HN 1.520 nan 8.250 nan 0.000 0.417 110 D N 1.585 122.002 120.400 0.027 0.000 2.802 110 D HA -0.194 4.446 4.640 0.000 0.000 0.229 110 D C -0.764 175.553 176.300 0.028 0.000 1.203 110 D CA 1.694 55.714 54.000 0.033 0.000 0.712 110 D CB -1.284 39.537 40.800 0.036 0.000 0.973 110 D HN 0.382 nan 8.370 nan 0.000 0.407 111 L N 0.026 121.263 121.223 0.022 0.000 4.846 111 L HA 0.130 4.470 4.340 0.000 0.000 0.248 111 L C -1.170 175.700 176.870 -0.001 0.000 1.110 111 L CA -0.512 54.336 54.840 0.013 0.000 1.271 111 L CB 0.509 42.576 42.059 0.014 0.000 1.907 111 L HN 0.010 nan 8.230 nan 0.000 0.624 112 I N 2.658 123.217 120.570 -0.018 0.000 2.465 112 I HA 0.810 4.981 4.170 0.000 0.000 0.291 112 I C 0.140 176.207 176.117 -0.084 0.000 1.014 112 I CA -0.058 61.222 61.300 -0.032 0.000 1.093 112 I CB 2.130 40.118 38.000 -0.019 0.000 1.267 112 I HN 0.499 nan 8.210 nan 0.000 0.431 113 A N 5.811 128.562 122.820 -0.115 0.000 2.355 113 A HA 0.889 5.210 4.320 0.000 0.000 0.317 113 A C -0.730 176.645 177.584 -0.348 0.000 1.094 113 A CA -0.650 51.239 52.037 -0.248 0.000 0.764 113 A CB 1.469 20.291 19.000 -0.297 0.000 1.230 113 A HN 0.666 nan 8.150 nan 0.000 0.448 114 V N -0.403 119.225 119.914 -0.477 0.000 2.667 114 V HA 0.790 4.910 4.120 0.000 0.000 0.308 114 V C -1.166 174.417 176.094 -0.851 0.000 1.048 114 V CA -0.900 60.990 62.300 -0.683 0.000 0.928 114 V CB 1.145 32.604 31.823 -0.606 0.000 1.004 114 V HN 0.708 nan 8.190 nan 0.000 0.444 115 Y N 2.579 122.307 120.300 -0.954 0.000 2.335 115 Y HA 0.716 5.267 4.550 0.000 0.000 0.338 115 Y C -0.670 174.615 175.900 -1.025 0.000 0.977 115 Y CA -0.342 57.197 58.100 -0.935 0.000 1.114 115 Y CB 2.020 39.673 38.460 -1.346 0.000 1.182 115 Y HN 0.690 nan 8.280 nan 0.000 0.463 116 Y N 1.009 121.207 120.300 -0.171 0.000 2.425 116 Y HA 0.465 5.015 4.550 0.000 0.000 0.344 116 Y C -0.183 175.698 175.900 -0.032 0.000 0.969 116 Y CA -0.806 57.191 58.100 -0.171 0.000 1.052 116 Y CB 2.404 40.662 38.460 -0.338 0.000 1.215 116 Y HN 0.445 nan 8.280 nan 0.000 0.451 117 S N 3.829 119.498 115.700 -0.051 0.000 2.596 117 S HA 0.541 5.012 4.470 0.000 0.000 0.318 117 S C -1.396 172.964 174.600 -0.401 0.000 1.097 117 S CA -0.537 57.575 58.200 -0.147 0.000 1.080 117 S CB -0.045 63.019 63.200 -0.225 0.000 0.991 117 S HN 0.487 nan 8.310 nan 0.000 0.471 118 F N 3.588 123.534 119.950 -0.007 0.000 2.359 118 F HA 0.413 4.940 4.527 0.000 0.000 0.355 118 F C 1.516 177.275 175.800 -0.067 0.000 1.132 118 F CA -0.399 57.562 58.000 -0.064 0.000 1.246 118 F CB 0.649 39.617 39.000 -0.053 0.000 1.569 118 F HN 0.886 nan 8.300 nan 0.000 0.561 119 G N 1.321 110.125 108.800 0.007 0.000 2.390 119 G HA2 -0.018 3.943 3.960 0.000 0.000 0.299 119 G HA3 -0.018 3.943 3.960 0.000 0.000 0.299 119 G C 1.185 176.074 174.900 -0.019 0.000 1.002 119 G CA 0.641 45.729 45.100 -0.020 0.000 0.979 119 G HN 1.499 nan 8.290 nan 0.000 0.513 120 G N -1.752 107.031 108.800 -0.028 0.000 2.258 120 G HA2 -0.228 3.732 3.960 0.000 0.000 0.233 120 G HA3 -0.228 3.732 3.960 0.000 0.000 0.233 120 G C 0.523 175.439 174.900 0.027 0.000 1.006 120 G CA 0.158 45.241 45.100 -0.028 0.000 0.620 120 G HN 1.238 nan 8.290 nan 0.000 0.511 121 L N 2.067 123.342 121.223 0.087 0.000 2.385 121 L HA 0.447 4.787 4.340 0.000 0.000 0.281 121 L C 0.846 177.870 176.870 0.256 0.000 1.106 121 L CA -0.070 54.856 54.840 0.143 0.000 0.856 121 L CB 0.512 42.659 42.059 0.146 0.000 1.186 121 L HN 0.151 nan 8.230 nan 0.000 0.453 122 L N 4.696 126.045 121.223 0.210 0.000 2.375 122 L HA 0.622 4.963 4.340 0.000 0.000 0.268 122 L C 0.025 177.063 176.870 0.280 0.000 1.058 122 L CA -0.320 54.675 54.840 0.259 0.000 0.803 122 L CB 1.721 43.914 42.059 0.225 0.000 1.212 122 L HN 0.614 nan 8.230 nan 0.000 0.451 123 M N 3.024 122.803 119.600 0.297 0.000 2.322 123 M HA 0.416 4.896 4.480 0.000 0.000 0.286 123 M C -1.893 174.448 176.300 0.067 0.000 1.111 123 M CA -0.558 54.864 55.300 0.203 0.000 0.941 123 M CB 2.377 35.161 32.600 0.308 0.000 1.671 123 M HN 0.591 nan 8.290 nan 0.000 0.470 124 R N 4.825 125.280 120.500 -0.075 0.000 2.451 124 R HA 0.615 4.956 4.340 0.000 0.000 0.307 124 R C -2.469 173.662 176.300 -0.282 0.000 0.965 124 R CA -0.497 55.395 56.100 -0.346 0.000 0.865 124 R CB 1.748 31.781 30.300 -0.445 0.000 1.174 124 R HN 0.860 nan 8.270 nan 0.000 0.455 125 L N 2.724 123.755 121.223 -0.321 0.000 2.346 125 L HA 0.559 4.899 4.340 0.000 0.000 0.276 125 L C -0.986 175.733 176.870 -0.251 0.000 1.006 125 L CA -0.195 54.499 54.840 -0.243 0.000 0.817 125 L CB 1.798 43.704 42.059 -0.255 0.000 1.272 125 L HN 0.729 nan 8.230 nan 0.000 0.421 126 E N 3.246 123.359 120.200 -0.145 0.000 2.241 126 E HA 0.658 5.008 4.350 0.000 0.000 0.263 126 E C -1.044 175.533 176.600 -0.038 0.000 0.882 126 E CA -0.176 56.158 56.400 -0.110 0.000 0.769 126 E CB 1.619 31.270 29.700 -0.083 0.000 1.185 126 E HN 0.885 nan 8.360 nan 0.000 0.415 127 G N 3.331 112.099 108.800 -0.053 0.000 3.319 127 G HA2 0.129 4.089 3.960 0.000 0.000 0.158 127 G HA3 0.129 4.089 3.960 0.000 0.000 0.158 127 G C 0.065 174.981 174.900 0.025 0.000 1.205 127 G CA 0.496 45.600 45.100 0.006 0.000 1.252 127 G HN 0.531 nan 8.290 nan 0.000 0.668 128 N N -2.777 115.936 118.700 0.020 0.000 2.425 128 N HA -0.024 4.716 4.740 0.000 0.000 0.317 128 N C 1.526 177.068 175.510 0.053 0.000 0.662 128 N CA 0.826 53.909 53.050 0.055 0.000 0.791 128 N CB -0.599 37.961 38.487 0.122 0.000 2.252 128 N HN 0.448 nan 8.380 nan 0.000 1.331 129 Y N 0.997 121.329 120.300 0.054 0.000 2.439 129 Y HA 0.333 4.884 4.550 0.000 0.000 0.292 129 Y C 2.147 178.095 175.900 0.079 0.000 1.130 129 Y CA 0.711 58.849 58.100 0.063 0.000 1.254 129 Y CB -0.411 38.091 38.460 0.070 0.000 1.000 129 Y HN -0.077 nan 8.280 nan 0.000 0.554 130 R N 1.729 121.702 120.500 -0.878 0.000 2.196 130 R HA -0.351 3.990 4.340 0.000 0.000 0.234 130 R C 2.109 178.283 176.300 -0.211 0.000 1.113 130 R CA 2.871 58.605 56.100 -0.609 0.000 0.899 130 R CB -0.749 29.265 30.300 -0.476 0.000 0.863 130 R HN 0.721 nan 8.270 nan 0.000 0.430 131 N N 0.747 119.375 118.700 -0.120 0.000 1.876 131 N HA -0.313 4.428 4.740 0.000 0.000 0.139 131 N C 1.324 176.830 175.510 -0.008 0.000 0.592 131 N CA 2.686 55.718 53.050 -0.029 0.000 0.827 131 N CB -1.256 37.220 38.487 -0.017 0.000 0.828 131 N HN 0.396 nan 8.380 nan 0.000 1.260 132 L N -0.779 120.449 121.223 0.007 0.000 2.841 132 L HA -0.037 4.303 4.340 0.000 0.000 0.249 132 L C 1.438 178.339 176.870 0.052 0.000 1.177 132 L CA 0.922 55.784 54.840 0.037 0.000 0.864 132 L CB -0.628 41.474 42.059 0.072 0.000 1.026 132 L HN 0.438 nan 8.230 nan 0.000 0.457 133 N N -1.932 116.796 118.700 0.047 0.000 1.885 133 N HA 0.035 4.775 4.740 0.000 0.000 0.229 133 N C -0.186 175.379 175.510 0.092 0.000 1.411 133 N CA 0.052 53.149 53.050 0.078 0.000 0.790 133 N CB 0.612 39.169 38.487 0.116 0.000 1.064 133 N HN 0.081 nan 8.380 nan 0.000 0.492 134 N N 1.563 120.316 118.700 0.088 0.000 2.699 134 N HA 0.327 5.067 4.740 0.000 0.000 0.232 134 N C -0.390 175.202 175.510 0.136 0.000 1.027 134 N CA -0.075 53.072 53.050 0.160 0.000 0.920 134 N CB 0.860 39.472 38.487 0.208 0.000 1.148 134 N HN 0.184 nan 8.380 nan 0.000 0.509 135 L N 0.822 122.099 121.223 0.090 0.000 2.464 135 L HA 0.216 4.556 4.340 0.000 0.000 0.264 135 L C 1.496 178.340 176.870 -0.043 0.000 1.199 135 L CA -0.456 54.369 54.840 -0.025 0.000 0.818 135 L CB 0.619 42.678 42.059 0.000 0.000 1.102 135 L HN 0.211 nan 8.230 nan 0.000 0.473 136 K N 0.938 121.176 120.400 -0.271 0.000 2.795 136 K HA -0.049 4.271 4.320 0.000 0.000 0.223 136 K C 0.001 176.643 176.600 0.070 0.000 0.965 136 K CA 0.436 56.524 56.287 -0.331 0.000 1.092 136 K CB -0.289 31.970 32.500 -0.403 0.000 0.900 136 K HN 0.379 nan 8.250 nan 0.000 0.483 137 Q N -0.549 119.339 119.800 0.147 0.000 2.241 137 Q HA 0.137 4.477 4.340 0.000 0.000 0.262 137 Q C 0.210 176.277 176.000 0.112 0.000 1.014 137 Q CA -0.713 55.155 55.803 0.108 0.000 0.885 137 Q CB 1.277 30.077 28.738 0.105 0.000 1.311 137 Q HN 0.076 nan 8.270 nan 0.000 0.461 138 E N 0.531 120.783 120.200 0.088 0.000 2.483 138 E HA -0.177 4.173 4.350 0.000 0.000 0.205 138 E C -0.375 176.261 176.600 0.059 0.000 1.075 138 E CA 0.877 57.322 56.400 0.074 0.000 0.889 138 E CB -0.304 29.458 29.700 0.103 0.000 0.816 138 E HN 0.449 nan 8.360 nan 0.000 0.567 139 N N -0.355 118.400 118.700 0.091 0.000 2.620 139 N HA 0.432 5.173 4.740 0.000 0.000 0.307 139 N C -0.565 174.956 175.510 0.019 0.000 1.316 139 N CA -0.049 53.084 53.050 0.138 0.000 0.931 139 N CB 0.648 39.252 38.487 0.196 0.000 1.116 139 N HN -0.043 nan 8.380 nan 0.000 0.573 140 A N 0.069 122.974 122.820 0.141 0.000 2.420 140 A HA -0.155 4.166 4.320 0.000 0.000 0.680 140 A C -1.832 175.798 177.584 0.077 0.000 0.159 140 A CA -0.167 51.910 52.037 0.067 0.000 0.078 140 A CB -1.998 16.873 19.000 -0.214 0.000 3.939 140 A HN 0.551 nan 8.150 nan 0.000 0.543 141 Y N 2.366 122.746 120.300 0.134 0.000 2.402 141 Y HA 0.519 5.069 4.550 0.000 0.000 0.332 141 Y C 0.485 176.404 175.900 0.032 0.000 0.960 141 Y CA -0.511 57.690 58.100 0.167 0.000 1.228 141 Y CB 1.490 40.038 38.460 0.147 0.000 1.120 141 Y HN 0.987 nan 8.280 nan 0.000 0.491 142 L N 5.001 126.297 121.223 0.122 0.000 2.367 142 L HA 0.560 4.900 4.340 0.000 0.000 0.275 142 L C -1.416 175.367 176.870 -0.145 0.000 1.129 142 L CA -0.028 54.776 54.840 -0.059 0.000 0.839 142 L CB 0.205 42.157 42.059 -0.180 0.000 1.133 142 L HN 0.434 nan 8.230 nan 0.000 0.453 143 L N 6.185 127.280 121.223 -0.213 0.000 2.342 143 L HA 0.641 4.981 4.340 0.000 0.000 0.271 143 L C -0.262 176.414 176.870 -0.324 0.000 1.008 143 L CA -0.290 54.315 54.840 -0.392 0.000 0.818 143 L CB 1.677 43.211 42.059 -0.875 0.000 1.296 143 L HN 0.548 nan 8.230 nan 0.000 0.427 144 I N 1.898 122.355 120.570 -0.189 0.000 2.785 144 I HA 0.662 4.832 4.170 0.000 0.000 0.302 144 I C -0.684 175.496 176.117 0.104 0.000 1.069 144 I CA -0.845 60.423 61.300 -0.053 0.000 1.045 144 I CB 2.549 40.452 38.000 -0.161 0.000 1.236 144 I HN 0.713 nan 8.210 nan 0.000 0.429 145 R N 4.363 124.969 120.500 0.178 0.000 2.510 145 R HA 0.823 5.163 4.340 0.000 0.000 0.287 145 R C -0.898 175.508 176.300 0.176 0.000 1.084 145 R CA -0.672 55.515 56.100 0.145 0.000 0.934 145 R CB 1.891 32.278 30.300 0.144 0.000 1.201 145 R HN 0.759 nan 8.270 nan 0.000 0.431 146 R N 0.000 120.657 120.500 0.262 0.000 2.786 146 R HA 0.000 4.340 4.340 0.000 0.000 0.208 146 R CA 0.000 56.259 56.100 0.265 0.000 0.921 146 R CB 0.000 30.380 30.300 0.133 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535