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 1nik_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 0.024 0.000 1.055 2 S CA 0.000 58.208 58.200 0.014 0.000 1.107 2 S CB 0.000 63.208 63.200 0.014 0.000 0.593 3 N N 0.559 119.277 118.700 0.031 0.000 3.278 3 N HA 0.700 5.440 4.740 0.000 0.000 0.307 3 N C -1.365 174.178 175.510 0.055 0.000 1.551 3 N CA -0.462 52.616 53.050 0.047 0.000 0.794 3 N CB 1.979 40.504 38.487 0.063 0.000 1.770 3 N HN 0.315 nan 8.380 nan 0.000 0.612 4 T N 0.742 115.341 114.554 0.075 0.000 2.956 4 T HA 0.464 4.814 4.350 0.000 0.000 0.312 4 T C 0.529 175.302 174.700 0.121 0.000 1.151 4 T CA -0.411 61.746 62.100 0.094 0.000 1.024 4 T CB 1.458 70.380 68.868 0.089 0.000 1.140 4 T HN 0.283 nan 8.240 nan 0.000 0.473 5 L N 1.506 122.826 121.223 0.160 0.000 3.086 5 L HA 0.571 4.911 4.340 0.000 0.000 0.274 5 L C -0.581 176.481 176.870 0.319 0.000 1.184 5 L CA 0.021 54.984 54.840 0.204 0.000 1.002 5 L CB 0.629 42.806 42.059 0.197 0.000 1.383 5 L HN 0.607 nan 8.230 nan 0.000 0.582 6 F N 0.172 120.178 119.950 0.093 0.000 2.655 6 F HA 0.341 4.868 4.527 0.000 0.000 0.324 6 F C -1.981 173.889 175.800 0.118 0.000 1.081 6 F CA -0.856 57.212 58.000 0.114 0.000 1.088 6 F CB 1.269 40.322 39.000 0.089 0.000 1.327 6 F HN -0.238 nan 8.300 nan 0.000 0.522 7 D N 3.609 123.856 120.400 -0.255 0.000 2.527 7 D HA 0.551 5.191 4.640 0.000 0.000 0.233 7 D C -1.899 174.214 176.300 -0.312 0.000 1.063 7 D CA 0.060 54.010 54.000 -0.083 0.000 0.880 7 D CB 2.566 43.339 40.800 -0.045 0.000 1.457 7 D HN 0.704 nan 8.370 nan 0.000 0.475 8 D N 0.946 121.341 120.400 -0.010 0.000 2.575 8 D HA 0.189 4.830 4.640 0.000 0.000 0.214 8 D C -1.096 175.218 176.300 0.023 0.000 1.100 8 D CA -0.383 53.566 54.000 -0.086 0.000 0.790 8 D CB 0.833 41.518 40.800 -0.192 0.000 2.767 8 D HN 0.204 nan 8.370 nan 0.000 0.474 9 I N 3.256 123.761 120.570 -0.109 0.000 2.428 9 I HA 0.390 4.560 4.170 0.000 0.000 0.289 9 I C -0.255 175.753 176.117 -0.182 0.000 1.019 9 I CA -0.237 61.055 61.300 -0.013 0.000 1.351 9 I CB 0.519 38.510 38.000 -0.015 0.000 1.412 9 I HN 0.258 nan 8.210 nan 0.000 0.513 10 F N 3.378 123.365 119.950 0.062 0.000 2.546 10 F HA 0.400 4.927 4.527 0.000 0.000 0.320 10 F C 0.156 175.978 175.800 0.037 0.000 1.076 10 F CA -0.747 57.284 58.000 0.052 0.000 0.928 10 F CB 1.683 40.714 39.000 0.051 0.000 1.189 10 F HN 0.328 nan 8.300 nan 0.000 0.465 11 Q N 1.829 121.749 119.800 0.200 0.000 2.348 11 Q HA 0.539 4.879 4.340 0.000 0.000 0.265 11 Q C -1.541 174.532 176.000 0.122 0.000 0.998 11 Q CA -0.560 55.315 55.803 0.120 0.000 0.831 11 Q CB 1.494 30.273 28.738 0.067 0.000 1.251 11 Q HN 0.517 nan 8.270 nan 0.000 0.456 12 V N 4.045 124.014 119.914 0.092 0.000 2.446 12 V HA 0.061 4.181 4.120 0.000 0.000 0.276 12 V C 1.167 177.286 176.094 0.043 0.000 1.030 12 V CA 0.813 63.150 62.300 0.061 0.000 1.033 12 V CB 0.448 32.294 31.823 0.038 0.000 0.993 12 V HN 1.017 nan 8.190 nan 0.000 0.477 13 S N 3.102 118.827 115.700 0.041 0.000 2.421 13 S HA 0.101 4.571 4.470 0.000 0.000 0.224 13 S C 0.526 175.138 174.600 0.020 0.000 1.035 13 S CA 0.317 58.535 58.200 0.031 0.000 0.953 13 S CB 0.262 63.483 63.200 0.034 0.000 0.810 13 S HN 0.811 nan 8.310 nan 0.000 0.497 14 E N -0.502 119.708 120.200 0.016 0.000 2.383 14 E HA 0.599 4.949 4.350 0.000 0.000 0.275 14 E C -2.145 174.457 176.600 0.004 0.000 0.918 14 E CA -0.883 55.524 56.400 0.011 0.000 0.764 14 E CB 2.479 32.187 29.700 0.013 0.000 1.252 14 E HN 0.068 nan 8.360 nan 0.000 0.449 15 V N 3.300 123.216 119.914 0.003 0.000 2.419 15 V HA 0.239 4.360 4.120 0.000 0.000 0.287 15 V C -1.277 174.822 176.094 0.008 0.000 1.017 15 V CA -0.669 61.630 62.300 -0.001 0.000 0.844 15 V CB 1.629 33.449 31.823 -0.006 0.000 1.011 15 V HN 0.678 nan 8.190 nan 0.000 0.429 16 D N 7.646 128.052 120.400 0.011 0.000 2.381 16 D HA 0.508 5.149 4.640 0.000 0.000 0.235 16 D C -2.458 173.869 176.300 0.045 0.000 1.068 16 D CA -1.913 52.103 54.000 0.027 0.000 0.832 16 D CB 2.606 43.424 40.800 0.031 0.000 1.101 16 D HN 0.291 nan 8.370 nan 0.000 0.515 17 P HA 0.293 nan 4.420 nan 0.000 0.201 17 P C 0.123 177.507 177.300 0.140 0.000 1.882 17 P CA -0.564 62.597 63.100 0.103 0.000 1.129 17 P CB 0.576 32.321 31.700 0.074 0.000 1.794 18 G N 3.040 111.954 108.800 0.190 0.000 2.690 18 G HA2 0.008 3.969 3.960 0.000 0.000 0.294 18 G HA3 0.008 3.969 3.960 0.000 0.000 0.294 18 G C 0.671 175.623 174.900 0.087 0.000 0.793 18 G CA -0.280 44.910 45.100 0.149 0.000 1.818 18 G HN 0.282 nan 8.290 nan 0.000 0.515 19 R N -0.292 120.206 120.500 -0.004 0.000 3.422 19 R HA -0.176 4.164 4.340 0.000 0.000 0.267 19 R C -1.145 174.976 176.300 -0.300 0.000 1.074 19 R CA 0.917 56.930 56.100 -0.144 0.000 0.718 19 R CB -2.216 27.956 30.300 -0.213 0.000 1.157 19 R HN 0.705 nan 8.270 nan 0.000 0.440 20 Y N -1.087 119.218 120.300 0.009 0.000 2.504 20 Y HA 0.348 4.898 4.550 0.000 0.000 0.344 20 Y C 1.195 177.102 175.900 0.012 0.000 1.023 20 Y CA -0.998 57.109 58.100 0.012 0.000 1.020 20 Y CB 1.527 39.996 38.460 0.015 0.000 1.282 20 Y HN -0.098 nan 8.280 nan 0.000 0.454 21 N N 0.829 119.633 118.700 0.174 0.000 2.197 21 N HA 0.098 4.838 4.740 0.000 0.000 0.201 21 N C 0.157 175.722 175.510 0.090 0.000 1.148 21 N CA 0.159 53.270 53.050 0.102 0.000 0.883 21 N CB 0.710 39.236 38.487 0.065 0.000 1.012 21 N HN 0.598 nan 8.380 nan 0.000 0.507 22 K N 0.479 120.944 120.400 0.107 0.000 2.447 22 K HA 0.322 4.642 4.320 0.000 0.000 0.205 22 K C -0.569 176.064 176.600 0.054 0.000 1.059 22 K CA 0.082 56.414 56.287 0.076 0.000 1.065 22 K CB 1.914 34.457 32.500 0.072 0.000 0.885 22 K HN -0.155 nan 8.250 nan 0.000 0.545 23 V N 0.714 120.652 119.914 0.040 0.000 2.888 23 V HA 0.348 4.468 4.120 0.000 0.000 0.309 23 V C -0.971 175.095 176.094 -0.047 0.000 1.114 23 V CA -0.923 61.345 62.300 -0.055 0.000 0.940 23 V CB 2.219 33.894 31.823 -0.248 0.000 1.021 23 V HN 0.124 nan 8.190 nan 0.000 0.426 24 C N 3.099 122.364 119.300 -0.059 0.000 2.698 24 C HA 0.622 5.082 4.460 0.000 0.000 0.309 24 C C -0.035 174.918 174.990 -0.062 0.000 1.186 24 C CA -0.899 58.098 59.018 -0.034 0.000 1.474 24 C CB 2.041 29.774 27.740 -0.011 0.000 2.020 24 C HN 0.983 nan 8.230 nan 0.000 0.474 25 R N 3.033 123.508 120.500 -0.043 0.000 2.198 25 R HA 0.650 4.991 4.340 0.000 0.000 0.339 25 R C -0.994 175.285 176.300 -0.035 0.000 1.020 25 R CA -0.183 55.890 56.100 -0.045 0.000 0.864 25 R CB 0.199 30.485 30.300 -0.024 0.000 1.105 25 R HN 0.740 nan 8.270 nan 0.000 0.463 26 I N 3.208 123.744 120.570 -0.056 0.000 2.440 26 I HA 0.188 4.358 4.170 0.000 0.000 0.294 26 I C -0.042 176.042 176.117 -0.056 0.000 0.995 26 I CA -0.259 61.008 61.300 -0.054 0.000 1.306 26 I CB 1.693 39.647 38.000 -0.076 0.000 1.407 26 I HN 0.629 nan 8.210 nan 0.000 0.501 27 E N 4.773 124.954 120.200 -0.032 0.000 2.325 27 E HA 0.599 4.949 4.350 0.000 0.000 0.248 27 E C -1.327 175.278 176.600 0.008 0.000 0.912 27 E CA -0.422 55.966 56.400 -0.020 0.000 0.782 27 E CB 1.643 31.341 29.700 -0.002 0.000 1.264 27 E HN 0.675 nan 8.360 nan 0.000 0.417 28 A N 2.341 125.172 122.820 0.017 0.000 2.365 28 A HA 0.868 5.188 4.320 0.000 0.000 0.318 28 A C -0.431 177.283 177.584 0.216 0.000 1.091 28 A CA -0.434 51.664 52.037 0.101 0.000 0.763 28 A CB 1.428 20.499 19.000 0.117 0.000 1.248 28 A HN 0.612 nan 8.150 nan 0.000 0.442 29 A N 0.872 123.812 122.820 0.201 0.000 2.257 29 A HA 0.713 5.033 4.320 0.000 0.000 0.289 29 A C 0.599 178.314 177.584 0.218 0.000 1.095 29 A CA 0.084 52.242 52.037 0.201 0.000 0.836 29 A CB 0.450 19.508 19.000 0.097 0.000 1.111 29 A HN 1.487 nan 8.150 nan 0.000 0.497 30 S N -0.464 115.267 115.700 0.052 0.000 2.508 30 S HA 0.499 4.969 4.470 0.000 0.000 0.284 30 S C 0.011 174.508 174.600 -0.171 0.000 1.192 30 S CA -0.364 57.668 58.200 -0.279 0.000 1.070 30 S CB 0.324 63.305 63.200 -0.365 0.000 1.004 30 S HN 0.700 nan 8.310 nan 0.000 0.493 31 T N 4.726 119.156 114.554 -0.207 0.000 2.817 31 T HA 0.532 4.882 4.350 0.000 0.000 0.293 31 T C 0.580 175.202 174.700 -0.129 0.000 0.964 31 T CA 0.198 62.227 62.100 -0.118 0.000 1.085 31 T CB 0.856 69.670 68.868 -0.089 0.000 0.921 31 T HN 0.977 nan 8.240 nan 0.000 0.502 32 T N 2.374 116.878 114.554 -0.084 0.000 14.046 32 T HA -0.166 4.184 4.350 0.000 0.000 0.417 32 T C -0.336 174.332 174.700 -0.053 0.000 1.460 32 T CA -0.178 61.875 62.100 -0.077 0.000 2.369 32 T CB -0.875 67.928 68.868 -0.107 0.000 2.732 32 T HN 0.685 nan 8.240 nan 0.000 0.251 33 Q N 2.662 122.434 119.800 -0.047 0.000 2.377 33 Q HA 0.341 4.682 4.340 0.000 0.000 0.249 33 Q C 0.166 176.173 176.000 0.011 0.000 1.005 33 Q CA -0.350 55.453 55.803 0.000 0.000 0.912 33 Q CB 0.699 29.470 28.738 0.054 0.000 1.223 33 Q HN 0.457 nan 8.270 nan 0.000 0.459 34 D N 2.201 122.607 120.400 0.010 0.000 2.271 34 D HA -0.203 4.437 4.640 0.000 0.000 0.207 34 D C 1.178 177.497 176.300 0.032 0.000 0.983 34 D CA 1.328 55.337 54.000 0.016 0.000 0.878 34 D CB 0.375 41.183 40.800 0.013 0.000 0.920 34 D HN 0.624 nan 8.370 nan 0.000 0.479 35 Q N -0.130 119.696 119.800 0.044 0.000 2.124 35 Q HA -0.090 4.250 4.340 0.000 0.000 0.202 35 Q C 1.331 177.365 176.000 0.056 0.000 0.977 35 Q CA 0.455 56.288 55.803 0.050 0.000 0.850 35 Q CB -0.012 28.765 28.738 0.065 0.000 0.901 35 Q HN 0.239 nan 8.270 nan 0.000 0.429 36 C N 2.080 121.427 119.300 0.078 0.000 2.499 36 C HA 0.312 4.772 4.460 0.000 0.000 0.386 36 C C -0.250 174.833 174.990 0.155 0.000 1.293 36 C CA -0.378 58.710 59.018 0.116 0.000 1.884 36 C CB -0.644 27.195 27.740 0.164 0.000 2.509 36 C HN 0.212 nan 8.230 nan 0.000 0.566 37 K N 4.211 124.713 120.400 0.169 0.000 2.443 37 K HA 0.780 5.101 4.320 0.000 0.000 0.251 37 K C -1.554 175.137 176.600 0.152 0.000 0.972 37 K CA -0.792 55.604 56.287 0.181 0.000 0.833 37 K CB 2.112 34.659 32.500 0.079 0.000 1.317 37 K HN 0.551 nan 8.250 nan 0.000 0.441 38 L N 0.232 121.500 121.223 0.076 0.000 2.431 38 L HA 0.495 4.835 4.340 0.000 0.000 0.266 38 L C -1.510 175.278 176.870 -0.138 0.000 0.978 38 L CA 0.093 54.842 54.840 -0.151 0.000 0.822 38 L CB 2.545 44.262 42.059 -0.569 0.000 1.310 38 L HN 0.623 nan 8.230 nan 0.000 0.409 39 T N 5.440 119.905 114.554 -0.148 0.000 2.840 39 T HA 0.729 5.079 4.350 0.000 0.000 0.287 39 T C -1.290 173.347 174.700 -0.106 0.000 0.991 39 T CA -0.294 61.750 62.100 -0.092 0.000 0.964 39 T CB 1.284 70.128 68.868 -0.041 0.000 0.954 39 T HN 0.540 nan 8.240 nan 0.000 0.438 40 L N 2.149 123.308 121.223 -0.106 0.000 2.465 40 L HA 0.637 4.977 4.340 0.000 0.000 0.257 40 L C -1.732 175.085 176.870 -0.088 0.000 0.988 40 L CA -0.474 54.302 54.840 -0.107 0.000 0.827 40 L CB 2.361 44.300 42.059 -0.200 0.000 1.397 40 L HN 0.448 nan 8.230 nan 0.000 0.410 41 D N 4.358 124.720 120.400 -0.063 0.000 2.280 41 D HA 0.534 5.174 4.640 0.000 0.000 0.236 41 D C -0.724 175.517 176.300 -0.100 0.000 1.082 41 D CA 0.244 54.201 54.000 -0.071 0.000 0.834 41 D CB 1.794 42.572 40.800 -0.037 0.000 1.100 41 D HN 0.402 nan 8.370 nan 0.000 0.486 42 I N 1.932 122.433 120.570 -0.114 0.000 2.545 42 I HA 0.112 4.282 4.170 0.000 0.000 0.292 42 I C 0.318 176.428 176.117 -0.012 0.000 1.040 42 I CA -0.864 60.352 61.300 -0.140 0.000 1.068 42 I CB 2.269 40.101 38.000 -0.280 0.000 1.251 42 I HN 0.098 nan 8.210 nan 0.000 0.424 43 N N 5.270 124.052 118.700 0.136 0.000 2.549 43 N HA 0.042 4.782 4.740 0.000 0.000 0.267 43 N C 0.745 176.359 175.510 0.174 0.000 1.182 43 N CA 0.132 53.279 53.050 0.162 0.000 1.019 43 N CB 0.931 39.546 38.487 0.212 0.000 1.380 43 N HN 0.433 nan 8.380 nan 0.000 0.505 44 V N 2.304 122.271 119.914 0.089 0.000 3.140 44 V HA -0.165 3.955 4.120 0.000 0.000 0.269 44 V C 2.110 178.245 176.094 0.067 0.000 1.149 44 V CA 1.365 63.703 62.300 0.064 0.000 1.162 44 V CB -0.656 31.181 31.823 0.024 0.000 0.756 44 V HN 0.657 nan 8.190 nan 0.000 0.523 45 E N -0.002 120.252 120.200 0.089 0.000 2.140 45 E HA -0.039 4.311 4.350 0.000 0.000 0.191 45 E C 2.060 178.717 176.600 0.096 0.000 0.973 45 E CA 0.573 57.017 56.400 0.074 0.000 0.829 45 E CB 0.104 29.844 29.700 0.066 0.000 0.781 45 E HN 0.577 nan 8.360 nan 0.000 0.466 46 L N -0.455 120.860 121.223 0.153 0.000 2.416 46 L HA 0.155 4.495 4.340 0.000 0.000 0.216 46 L C 0.335 177.391 176.870 0.309 0.000 1.098 46 L CA 0.101 55.054 54.840 0.188 0.000 0.840 46 L CB 0.496 42.657 42.059 0.170 0.000 0.981 46 L HN 0.081 nan 8.230 nan 0.000 0.462 47 F N 1.268 121.305 119.950 0.144 0.000 2.931 47 F HA 0.453 4.980 4.527 0.000 0.000 0.375 47 F C -2.563 173.252 175.800 0.025 0.000 1.243 47 F CA -2.361 55.715 58.000 0.127 0.000 1.206 47 F CB 0.748 39.913 39.000 0.275 0.000 1.643 47 F HN -0.244 nan 8.300 nan 0.000 0.593 48 P HA 0.222 nan 4.420 nan 0.000 0.271 48 P C -0.837 176.243 177.300 -0.366 0.000 1.233 48 P CA 0.126 63.088 63.100 -0.231 0.000 0.795 48 P CB 1.004 32.593 31.700 -0.185 0.000 0.936 49 V N -0.853 118.948 119.914 -0.189 0.000 3.230 49 V HA 0.861 4.981 4.120 0.000 0.000 0.302 49 V C -0.392 175.653 176.094 -0.080 0.000 1.421 49 V CA -0.197 62.019 62.300 -0.140 0.000 1.065 49 V CB 1.728 33.514 31.823 -0.062 0.000 1.097 49 V HN 0.825 nan 8.190 nan 0.000 0.460 50 A N 0.037 122.828 122.820 -0.049 0.000 2.552 50 A HA 0.877 5.197 4.320 0.000 0.000 0.308 50 A C -0.609 176.968 177.584 -0.013 0.000 1.114 50 A CA -0.076 51.943 52.037 -0.030 0.000 0.610 50 A CB 0.360 19.338 19.000 -0.036 0.000 1.402 50 A HN 2.241 nan 8.150 nan 0.000 0.563 51 A N 0.521 123.336 122.820 -0.008 0.000 2.513 51 A HA 0.467 4.787 4.320 0.000 0.000 0.274 51 A C 0.399 177.986 177.584 0.004 0.000 1.115 51 A CA 1.238 53.275 52.037 0.000 0.000 0.792 51 A CB -1.332 17.668 19.000 -0.000 0.000 1.053 51 A HN 1.248 nan 8.150 nan 0.000 0.515 52 Q N 1.302 121.109 119.800 0.012 0.000 2.416 52 Q HA -0.131 4.210 4.340 0.000 0.000 0.353 52 Q C -1.064 174.948 176.000 0.019 0.000 1.408 52 Q CA 0.793 56.608 55.803 0.019 0.000 0.939 52 Q CB -0.750 27.998 28.738 0.015 0.000 1.112 52 Q HN 0.881 nan 8.270 nan 0.000 0.321 53 D N 0.475 120.893 120.400 0.029 0.000 2.350 53 D HA 0.341 4.982 4.640 0.000 0.000 0.238 53 D C -0.064 176.271 176.300 0.059 0.000 0.989 53 D CA -0.394 53.626 54.000 0.032 0.000 0.921 53 D CB 1.456 42.270 40.800 0.023 0.000 1.297 53 D HN 0.308 nan 8.370 nan 0.000 0.490 54 S N 1.081 116.817 115.700 0.060 0.000 2.464 54 S HA 0.455 4.925 4.470 0.000 0.000 0.313 54 S C 0.047 174.715 174.600 0.112 0.000 1.078 54 S CA -0.813 57.433 58.200 0.077 0.000 1.096 54 S CB -0.087 63.144 63.200 0.052 0.000 1.032 54 S HN 0.261 nan 8.310 nan 0.000 0.498 55 L N 3.256 124.574 121.223 0.157 0.000 2.289 55 L HA 0.430 4.770 4.340 0.000 0.000 0.285 55 L C 0.095 177.110 176.870 0.242 0.000 1.049 55 L CA -0.505 54.452 54.840 0.196 0.000 0.804 55 L CB 1.573 43.740 42.059 0.180 0.000 1.195 55 L HN 0.535 nan 8.230 nan 0.000 0.428 56 T N 2.761 117.449 114.554 0.223 0.000 2.744 56 T HA 0.466 4.816 4.350 0.000 0.000 0.291 56 T C 0.027 174.901 174.700 0.291 0.000 0.957 56 T CA -0.389 61.858 62.100 0.245 0.000 1.002 56 T CB 1.718 70.705 68.868 0.199 0.000 0.919 56 T HN 0.178 nan 8.240 nan 0.000 0.468 57 V N 3.306 123.433 119.914 0.356 0.000 2.769 57 V HA 0.788 4.908 4.120 0.000 0.000 0.312 57 V C 0.089 176.373 176.094 0.316 0.000 1.058 57 V CA -0.613 61.861 62.300 0.290 0.000 0.952 57 V CB 2.322 34.331 31.823 0.309 0.000 1.019 57 V HN 1.027 nan 8.190 nan 0.000 0.445 58 T N 3.285 117.937 114.554 0.164 0.000 2.982 58 T HA 0.582 4.933 4.350 0.000 0.000 0.321 58 T C 0.182 174.914 174.700 0.052 0.000 1.229 58 T CA -0.319 61.877 62.100 0.161 0.000 1.044 58 T CB 1.884 70.794 68.868 0.071 0.000 1.184 58 T HN 0.367 nan 8.240 nan 0.000 0.477 59 I N 1.045 121.690 120.570 0.126 0.000 4.791 59 I HA 0.563 4.733 4.170 0.000 0.000 0.235 59 I C 1.361 177.544 176.117 0.110 0.000 1.007 59 I CA 0.117 61.452 61.300 0.057 0.000 1.764 59 I CB -0.363 37.636 38.000 -0.002 0.000 1.526 59 I HN 0.922 nan 8.210 nan 0.000 0.462 60 A N 1.152 124.056 122.820 0.141 0.000 6.076 60 A HA -0.203 4.117 4.320 0.000 0.000 0.244 60 A C 0.386 178.087 177.584 0.195 0.000 2.254 60 A CA 0.557 52.678 52.037 0.139 0.000 0.704 60 A CB -1.628 17.419 19.000 0.079 0.000 0.977 60 A HN 1.237 nan 8.150 nan 0.000 0.353 61 S N -2.592 113.200 115.700 0.154 0.000 2.600 61 S HA 0.622 5.092 4.470 0.000 0.000 0.167 61 S C -0.192 174.443 174.600 0.060 0.000 0.832 61 S CA 0.961 59.304 58.200 0.238 0.000 0.927 61 S CB -0.475 62.870 63.200 0.242 0.000 1.678 61 S HN 2.659 nan 8.310 nan 0.000 0.554 62 S N 1.258 116.828 115.700 -0.218 0.000 4.084 62 S HA 0.656 5.127 4.470 0.000 0.000 0.204 62 S C -0.040 174.262 174.600 -0.495 0.000 1.203 62 S CA -0.783 57.262 58.200 -0.258 0.000 1.278 62 S CB -0.224 62.912 63.200 -0.108 0.000 1.884 62 S HN 0.456 nan 8.310 nan 0.000 0.706 77 R N 1.324 121.860 120.500 0.060 0.000 1.168 77 R HA -0.097 4.244 4.340 0.000 0.000 0.418 77 R C 0.217 176.562 176.300 0.075 0.000 1.353 77 R CA 0.506 56.638 56.100 0.053 0.000 1.272 77 R CB -0.970 29.353 30.300 0.038 0.000 3.598 77 R HN 0.709 nan 8.270 nan 0.000 0.493 78 S N 2.485 118.228 115.700 0.073 0.000 2.558 78 S HA 0.010 4.480 4.470 0.000 0.000 0.293 78 S C 0.211 174.894 174.600 0.138 0.000 1.292 78 S CA -0.428 57.837 58.200 0.108 0.000 1.063 78 S CB 0.530 63.779 63.200 0.080 0.000 0.831 78 S HN 0.451 nan 8.310 nan 0.000 0.499 79 W N 3.982 125.277 121.300 -0.008 0.000 2.193 79 W HA 0.349 5.009 4.660 0.000 0.000 0.338 79 W C 0.585 177.100 176.519 -0.007 0.000 1.310 79 W CA -0.404 56.933 57.345 -0.013 0.000 1.243 79 W CB 0.434 29.884 29.460 -0.016 0.000 1.165 79 W HN 0.739 nan 8.180 nan 0.000 0.566 80 R N 4.800 124.864 120.500 -0.726 0.000 2.912 80 R HA 0.476 4.816 4.340 0.000 0.000 0.262 80 R C -1.987 173.578 176.300 -1.225 0.000 1.057 80 R CA -1.465 54.232 56.100 -0.671 0.000 0.981 80 R CB 1.783 31.861 30.300 -0.371 0.000 1.201 80 R HN 0.279 nan 8.270 nan 0.000 0.484 81 P HA 0.266 nan 4.420 nan 0.000 0.170 81 P C -2.129 174.978 177.300 -0.322 0.000 0.843 81 P CA 0.084 62.759 63.100 -0.708 0.000 0.929 81 P CB -0.697 30.708 31.700 -0.493 0.000 0.778 82 P HA 0.063 nan 4.420 nan 0.000 0.339 82 P C 0.529 177.768 177.300 -0.102 0.000 1.376 82 P CA 0.271 63.309 63.100 -0.104 0.000 0.797 82 P CB 0.071 31.735 31.700 -0.060 0.000 1.872 83 Q N -2.188 117.572 119.800 -0.067 0.000 2.446 83 Q HA -0.289 4.051 4.340 0.000 0.000 0.184 83 Q C 1.625 177.594 176.000 -0.052 0.000 2.887 83 Q CA 1.767 57.535 55.803 -0.057 0.000 0.208 83 Q CB -2.326 26.371 28.738 -0.069 0.000 0.206 83 Q HN 0.579 nan 8.270 nan 0.000 0.395 84 A N 0.833 123.612 122.820 -0.067 0.000 2.259 84 A HA 0.126 4.446 4.320 0.000 0.000 0.212 84 A C 1.723 179.284 177.584 -0.038 0.000 1.178 84 A CA 1.550 53.553 52.037 -0.055 0.000 0.734 84 A CB -0.713 18.243 19.000 -0.073 0.000 0.774 84 A HN 0.630 nan 8.150 nan 0.000 0.481 85 G N -1.223 107.556 108.800 -0.035 0.000 2.586 85 G HA2 -0.124 3.836 3.960 0.000 0.000 0.215 85 G HA3 -0.124 3.836 3.960 0.000 0.000 0.215 85 G C 0.827 175.720 174.900 -0.012 0.000 1.128 85 G CA 0.955 46.044 45.100 -0.018 0.000 0.774 85 G HN 0.483 nan 8.290 nan 0.000 0.543 86 D N -1.002 119.388 120.400 -0.017 0.000 2.599 86 D HA 0.208 4.848 4.640 0.000 0.000 0.249 86 D C 1.184 177.475 176.300 -0.015 0.000 1.313 86 D CA -0.173 53.819 54.000 -0.013 0.000 0.815 86 D CB 0.745 41.537 40.800 -0.013 0.000 1.077 86 D HN 0.242 nan 8.370 nan 0.000 0.492 87 R N -0.433 120.056 120.500 -0.019 0.000 3.361 87 R HA 0.336 4.676 4.340 0.000 0.000 0.188 87 R C 0.654 176.945 176.300 -0.016 0.000 1.441 87 R CA -0.520 55.568 56.100 -0.020 0.000 0.810 87 R CB -0.198 30.084 30.300 -0.030 0.000 1.658 87 R HN -0.026 nan 8.270 nan 0.000 0.483 88 S N 0.467 116.156 115.700 -0.020 0.000 2.555 88 S HA 0.013 4.483 4.470 0.000 0.000 0.264 88 S C 0.221 174.818 174.600 -0.005 0.000 1.378 88 S CA 0.145 58.336 58.200 -0.015 0.000 0.996 88 S CB 0.131 63.316 63.200 -0.025 0.000 0.869 88 S HN 0.423 nan 8.310 nan 0.000 0.546 89 L N 0.235 121.461 121.223 0.005 0.000 2.318 89 L HA 0.283 4.623 4.340 0.000 0.000 0.263 89 L C 0.371 177.269 176.870 0.047 0.000 1.461 89 L CA -0.289 54.565 54.840 0.023 0.000 0.749 89 L CB 0.174 42.246 42.059 0.022 0.000 0.917 89 L HN 0.940 nan 8.230 nan 0.000 0.531 90 A N 0.144 122.993 122.820 0.048 0.000 2.478 90 A HA 0.053 4.373 4.320 0.000 0.000 0.239 90 A C 1.074 178.767 177.584 0.181 0.000 1.480 90 A CA 0.364 52.462 52.037 0.102 0.000 1.308 90 A CB -0.621 18.404 19.000 0.042 0.000 0.899 90 A HN 0.622 nan 8.150 nan 0.000 0.600 91 D N -0.909 119.574 120.400 0.139 0.000 2.460 91 D HA -0.021 4.620 4.640 0.000 0.000 0.229 91 D C -0.170 176.211 176.300 0.135 0.000 1.170 91 D CA -0.166 53.922 54.000 0.146 0.000 0.827 91 D CB -0.066 40.785 40.800 0.085 0.000 0.973 91 D HN 0.320 nan 8.370 nan 0.000 0.496 92 D N -0.131 120.350 120.400 0.135 0.000 2.352 92 D HA -0.014 4.627 4.640 0.000 0.000 0.232 92 D C -0.170 175.979 176.300 -0.253 0.000 1.055 92 D CA 0.408 54.351 54.000 -0.095 0.000 0.891 92 D CB 0.246 40.914 40.800 -0.221 0.000 0.897 92 D HN 0.357 nan 8.370 nan 0.000 0.529 93 Y N -0.300 120.024 120.300 0.040 0.000 2.805 93 Y HA 0.252 4.803 4.550 0.000 0.000 0.321 93 Y C 1.377 177.314 175.900 0.062 0.000 1.203 93 Y CA -1.040 57.089 58.100 0.049 0.000 1.165 93 Y CB 0.928 39.406 38.460 0.030 0.000 1.371 93 Y HN -0.348 nan 8.280 nan 0.000 0.564 94 D N -1.253 119.307 120.400 0.268 0.000 2.840 94 D HA -0.032 4.609 4.640 0.000 0.000 0.277 94 D C -0.656 175.720 176.300 0.128 0.000 1.066 94 D CA 0.718 54.858 54.000 0.233 0.000 0.979 94 D CB 0.153 41.211 40.800 0.428 0.000 1.157 94 D HN 0.390 nan 8.370 nan 0.000 0.466 95 Y N 1.591 121.741 120.300 -0.251 0.000 2.342 95 Y HA 0.418 4.968 4.550 0.000 0.000 0.334 95 Y C -0.872 174.838 175.900 -0.317 0.000 1.067 95 Y CA -0.380 57.454 58.100 -0.443 0.000 1.128 95 Y CB 1.114 38.838 38.460 -1.226 0.000 1.200 95 Y HN -0.332 nan 8.280 nan 0.000 0.464 96 V N 7.091 126.712 119.914 -0.489 0.000 2.932 96 V HA 0.465 4.586 4.120 0.000 0.000 0.307 96 V C -0.641 175.225 176.094 -0.381 0.000 1.147 96 V CA -0.992 61.133 62.300 -0.290 0.000 0.951 96 V CB 1.968 33.719 31.823 -0.120 0.000 1.031 96 V HN 0.871 nan 8.190 nan 0.000 0.426 97 M N 3.285 122.740 119.600 -0.242 0.000 2.631 97 M HA 0.639 5.119 4.480 0.000 0.000 0.288 97 M C -1.759 174.586 176.300 0.076 0.000 1.260 97 M CA -0.754 54.429 55.300 -0.195 0.000 0.842 97 M CB 2.984 35.288 32.600 -0.495 0.000 1.743 97 M HN 0.732 nan 8.290 nan 0.000 0.461 98 Y N -0.405 119.929 120.300 0.056 0.000 2.536 98 Y HA 0.852 5.402 4.550 0.000 0.000 0.347 98 Y C -0.571 175.441 175.900 0.187 0.000 1.000 98 Y CA -0.399 57.645 58.100 -0.094 0.000 1.051 98 Y CB 2.222 40.389 38.460 -0.488 0.000 1.259 98 Y HN 0.741 nan 8.280 nan 0.000 0.468 99 G N 1.076 109.394 108.800 -0.803 0.000 2.619 99 G HA2 0.509 4.470 3.960 0.000 0.000 0.305 99 G HA3 0.509 4.470 3.960 0.000 0.000 0.305 99 G C -1.785 172.640 174.900 -0.791 0.000 1.330 99 G CA -0.914 43.674 45.100 -0.853 0.000 0.789 99 G HN 0.560 nan 8.290 nan 0.000 0.487 100 T N 0.414 114.653 114.554 -0.524 0.000 2.841 100 T HA 0.696 5.046 4.350 0.000 0.000 0.285 100 T C 0.085 174.595 174.700 -0.317 0.000 0.991 100 T CA 0.157 62.055 62.100 -0.338 0.000 0.966 100 T CB 1.458 70.192 68.868 -0.225 0.000 0.962 100 T HN 1.100 nan 8.240 nan 0.000 0.438 101 A N 2.450 125.003 122.820 -0.445 0.000 2.310 101 A HA 0.703 5.023 4.320 0.000 0.000 0.299 101 A C 0.146 177.579 177.584 -0.251 0.000 1.147 101 A CA -0.517 51.057 52.037 -0.772 0.000 0.818 101 A CB 0.319 18.445 19.000 -1.456 0.000 1.096 101 A HN 1.047 nan 8.150 nan 0.000 0.495 102 Y N 0.767 120.921 120.300 -0.242 0.000 2.697 102 Y HA 0.499 5.049 4.550 0.000 0.000 0.268 102 Y C 0.680 176.595 175.900 0.025 0.000 1.092 102 Y CA 0.020 58.059 58.100 -0.102 0.000 1.304 102 Y CB 0.150 38.541 38.460 -0.115 0.000 1.446 102 Y HN 0.449 nan 8.280 nan 0.000 0.491 103 K N 0.525 120.868 120.400 -0.095 0.000 2.345 103 K HA 0.403 4.723 4.320 0.000 0.000 0.255 103 K C -2.123 174.619 176.600 0.237 0.000 0.934 103 K CA -0.812 55.562 56.287 0.145 0.000 0.801 103 K CB 1.142 33.728 32.500 0.145 0.000 1.137 103 K HN 0.022 nan 8.250 nan 0.000 0.424 104 F N 2.548 122.485 119.950 -0.022 0.000 2.404 104 F HA 0.354 4.881 4.527 0.000 0.000 0.354 104 F C 0.295 176.105 175.800 0.016 0.000 1.122 104 F CA -0.446 57.534 58.000 -0.033 0.000 1.080 104 F CB 1.510 40.481 39.000 -0.048 0.000 1.131 104 F HN 0.484 nan 8.300 nan 0.000 0.471 105 E N 1.530 121.798 120.200 0.113 0.000 2.256 105 E HA 0.248 4.598 4.350 0.000 0.000 0.267 105 E C -0.983 175.645 176.600 0.047 0.000 0.892 105 E CA -0.843 55.622 56.400 0.109 0.000 0.775 105 E CB 1.629 31.435 29.700 0.177 0.000 1.207 105 E HN 0.510 nan 8.360 nan 0.000 0.420 106 E N 2.067 122.300 120.200 0.055 0.000 1.893 106 E HA 0.065 4.415 4.350 0.000 0.000 0.269 106 E C 0.557 177.171 176.600 0.024 0.000 1.129 106 E CA -0.174 56.246 56.400 0.034 0.000 0.904 106 E CB 0.627 30.350 29.700 0.038 0.000 1.077 106 E HN 0.280 nan 8.360 nan 0.000 0.407 107 V N 2.543 122.459 119.914 0.004 0.000 3.140 107 V HA -0.240 3.881 4.120 0.000 0.000 0.269 107 V C 0.643 176.743 176.094 0.011 0.000 1.149 107 V CA 1.063 63.365 62.300 0.003 0.000 1.162 107 V CB -2.053 29.759 31.823 -0.018 0.000 0.756 107 V HN 0.899 nan 8.190 nan 0.000 0.523 108 S N -1.802 113.906 115.700 0.014 0.000 3.960 108 S HA -0.170 4.301 4.470 0.000 0.000 0.671 108 S C 0.015 174.623 174.600 0.013 0.000 1.405 108 S CA 0.455 58.665 58.200 0.016 0.000 1.519 108 S CB -0.594 62.616 63.200 0.017 0.000 0.362 108 S HN 0.845 nan 8.310 nan 0.000 1.244 109 K N -0.036 120.373 120.400 0.015 0.000 1.595 109 K HA -0.217 4.103 4.320 0.000 0.000 0.597 109 K C -0.379 176.231 176.600 0.017 0.000 1.876 109 K CA 1.472 57.769 56.287 0.016 0.000 0.933 109 K CB -1.464 31.044 32.500 0.014 0.000 1.604 109 K HN 1.055 nan 8.250 nan 0.000 0.626 110 D N 1.850 122.262 120.400 0.019 0.000 2.870 110 D HA 0.194 4.834 4.640 0.000 0.000 0.241 110 D C 0.095 176.407 176.300 0.020 0.000 1.234 110 D CA 0.440 54.454 54.000 0.024 0.000 0.844 110 D CB -0.331 40.487 40.800 0.029 0.000 1.051 110 D HN 0.199 nan 8.370 nan 0.000 0.469 111 L N 0.047 121.275 121.223 0.009 0.000 2.465 111 L HA 0.568 4.908 4.340 0.000 0.000 0.257 111 L C -0.848 176.011 176.870 -0.019 0.000 0.988 111 L CA -0.927 53.909 54.840 -0.007 0.000 0.827 111 L CB 2.716 44.770 42.059 -0.007 0.000 1.397 111 L HN -0.099 nan 8.230 nan 0.000 0.410 112 I N 1.000 121.541 120.570 -0.048 0.000 2.752 112 I HA 0.724 4.894 4.170 0.000 0.000 0.295 112 I C -0.697 175.342 176.117 -0.130 0.000 1.219 112 I CA -0.463 60.802 61.300 -0.060 0.000 1.030 112 I CB 2.256 40.237 38.000 -0.030 0.000 1.259 112 I HN 0.636 nan 8.210 nan 0.000 0.423 113 A N 4.409 127.126 122.820 -0.172 0.000 2.387 113 A HA 0.996 5.316 4.320 0.000 0.000 0.303 113 A C -0.923 176.379 177.584 -0.469 0.000 1.145 113 A CA -0.640 51.208 52.037 -0.315 0.000 0.801 113 A CB 2.035 20.835 19.000 -0.333 0.000 1.342 113 A HN 0.754 nan 8.150 nan 0.000 0.440 114 V N -2.744 116.776 119.914 -0.657 0.000 3.114 114 V HA 0.811 4.931 4.120 0.000 0.000 0.308 114 V C -1.611 173.990 176.094 -0.823 0.000 1.168 114 V CA -0.955 60.879 62.300 -0.777 0.000 1.015 114 V CB 1.333 32.655 31.823 -0.834 0.000 1.050 114 V HN 0.812 nan 8.190 nan 0.000 0.433 115 Y N 1.172 121.153 120.300 -0.531 0.000 2.361 115 Y HA 0.818 5.369 4.550 0.000 0.000 0.337 115 Y C -0.896 174.531 175.900 -0.788 0.000 0.965 115 Y CA -0.547 57.178 58.100 -0.625 0.000 1.091 115 Y CB 2.117 39.976 38.460 -1.003 0.000 1.182 115 Y HN 0.684 nan 8.280 nan 0.000 0.450 116 Y N 0.549 120.647 120.300 -0.337 0.000 2.524 116 Y HA 0.595 5.145 4.550 0.000 0.000 0.344 116 Y C -0.163 175.631 175.900 -0.177 0.000 1.012 116 Y CA -1.134 56.768 58.100 -0.330 0.000 1.068 116 Y CB 2.586 40.792 38.460 -0.424 0.000 1.249 116 Y HN 0.451 nan 8.280 nan 0.000 0.468 117 S N 2.459 118.069 115.700 -0.149 0.000 2.659 117 S HA 0.524 4.994 4.470 0.000 0.000 0.312 117 S C -1.503 172.858 174.600 -0.399 0.000 1.114 117 S CA -0.544 57.592 58.200 -0.108 0.000 1.063 117 S CB -0.185 63.022 63.200 0.012 0.000 0.996 117 S HN 0.452 nan 8.310 nan 0.000 0.478 118 F N 3.600 123.557 119.950 0.012 0.000 2.467 118 F HA 0.399 4.926 4.527 0.000 0.000 0.349 118 F C 1.581 177.353 175.800 -0.045 0.000 1.182 118 F CA -0.188 57.787 58.000 -0.041 0.000 1.279 118 F CB 0.438 39.420 39.000 -0.030 0.000 1.626 118 F HN 0.890 nan 8.300 nan 0.000 0.596 119 G N 0.903 109.704 108.800 0.001 0.000 2.283 119 G HA2 -0.032 3.929 3.960 0.000 0.000 0.280 119 G HA3 -0.032 3.929 3.960 0.000 0.000 0.280 119 G C 1.130 176.033 174.900 0.004 0.000 1.029 119 G CA 0.418 45.514 45.100 -0.008 0.000 0.840 119 G HN 1.444 nan 8.290 nan 0.000 0.505 120 G N -1.805 106.998 108.800 0.006 0.000 2.307 120 G HA2 -0.170 3.790 3.960 0.000 0.000 0.210 120 G HA3 -0.170 3.790 3.960 0.000 0.000 0.210 120 G C 0.459 175.384 174.900 0.042 0.000 1.005 120 G CA 0.035 45.139 45.100 0.007 0.000 0.634 120 G HN 1.223 nan 8.290 nan 0.000 0.496 121 L N 2.173 123.455 121.223 0.099 0.000 2.361 121 L HA 0.529 4.870 4.340 0.000 0.000 0.278 121 L C 0.666 177.677 176.870 0.234 0.000 1.113 121 L CA -0.258 54.659 54.840 0.128 0.000 0.849 121 L CB 0.796 42.947 42.059 0.153 0.000 1.155 121 L HN 0.137 nan 8.230 nan 0.000 0.452 122 L N 4.863 126.183 121.223 0.161 0.000 2.352 122 L HA 0.671 5.011 4.340 0.000 0.000 0.269 122 L C -0.115 176.868 176.870 0.189 0.000 1.034 122 L CA -0.399 54.560 54.840 0.199 0.000 0.806 122 L CB 1.824 43.978 42.059 0.158 0.000 1.244 122 L HN 0.637 nan 8.230 nan 0.000 0.447 123 M N 3.149 122.871 119.600 0.204 0.000 2.322 123 M HA 0.425 4.905 4.480 0.000 0.000 0.285 123 M C -1.880 174.432 176.300 0.020 0.000 1.119 123 M CA -0.525 54.834 55.300 0.099 0.000 0.953 123 M CB 2.394 35.077 32.600 0.139 0.000 1.701 123 M HN 0.631 nan 8.290 nan 0.000 0.479 124 R N 4.263 124.707 120.500 -0.092 0.000 2.480 124 R HA 0.667 5.007 4.340 0.000 0.000 0.306 124 R C -2.285 173.831 176.300 -0.307 0.000 0.958 124 R CA -0.651 55.273 56.100 -0.294 0.000 0.861 124 R CB 1.781 31.932 30.300 -0.249 0.000 1.171 124 R HN 0.768 nan 8.270 nan 0.000 0.445 125 L N 3.212 124.203 121.223 -0.385 0.000 2.333 125 L HA 0.439 4.779 4.340 0.000 0.000 0.280 125 L C -0.744 175.951 176.870 -0.292 0.000 1.004 125 L CA -0.198 54.445 54.840 -0.327 0.000 0.820 125 L CB 1.763 43.569 42.059 -0.422 0.000 1.247 125 L HN 0.660 nan 8.230 nan 0.000 0.416 126 E N 2.960 123.058 120.200 -0.169 0.000 2.176 126 E HA 0.679 5.029 4.350 0.000 0.000 0.267 126 E C -0.602 175.954 176.600 -0.074 0.000 0.893 126 E CA -0.102 56.220 56.400 -0.130 0.000 0.761 126 E CB 1.491 31.140 29.700 -0.085 0.000 1.133 126 E HN 0.831 nan 8.360 nan 0.000 0.409 127 G N 3.102 111.836 108.800 -0.111 0.000 2.725 127 G HA2 0.038 3.998 3.960 0.000 0.000 0.098 127 G HA3 0.038 3.998 3.960 0.000 0.000 0.098 127 G C -0.054 174.760 174.900 -0.142 0.000 1.188 127 G CA 0.335 45.361 45.100 -0.122 0.000 1.237 127 G HN 0.515 nan 8.290 nan 0.000 0.596 128 N N -2.545 115.998 118.700 -0.262 0.000 2.403 128 N HA -0.056 4.684 4.740 0.000 0.000 0.321 128 N C 1.601 177.057 175.510 -0.091 0.000 0.721 128 N CA 0.955 53.932 53.050 -0.122 0.000 0.574 128 N CB -0.544 37.943 38.487 0.000 0.000 2.381 128 N HN 0.495 nan 8.380 nan 0.000 1.152 129 Y N 1.427 121.770 120.300 0.071 0.000 2.639 129 Y HA 0.296 4.846 4.550 0.000 0.000 0.297 129 Y C 1.655 177.614 175.900 0.098 0.000 1.151 129 Y CA 0.610 58.750 58.100 0.067 0.000 1.335 129 Y CB -0.600 37.887 38.460 0.044 0.000 0.994 129 Y HN -0.087 nan 8.280 nan 0.000 0.548 130 R N 0.806 121.210 120.500 -0.160 0.000 2.316 130 R HA -0.066 4.274 4.340 0.000 0.000 0.202 130 R C 1.452 177.811 176.300 0.098 0.000 1.029 130 R CA 0.622 56.735 56.100 0.021 0.000 1.018 130 R CB -0.411 29.846 30.300 -0.072 0.000 0.888 130 R HN 0.425 nan 8.270 nan 0.000 0.471 131 N N 0.950 119.702 118.700 0.086 0.000 2.184 131 N HA -0.197 4.543 4.740 0.000 0.000 0.190 131 N C 1.496 177.088 175.510 0.136 0.000 1.011 131 N CA 1.408 54.530 53.050 0.119 0.000 0.867 131 N CB 0.023 38.566 38.487 0.093 0.000 0.993 131 N HN 0.332 nan 8.380 nan 0.000 0.433 132 L N -0.023 121.282 121.223 0.137 0.000 2.356 132 L HA 0.113 4.453 4.340 0.000 0.000 0.193 132 L C 1.729 178.688 176.870 0.149 0.000 1.087 132 L CA 0.238 55.154 54.840 0.128 0.000 0.817 132 L CB -0.593 41.534 42.059 0.114 0.000 1.035 132 L HN -0.075 nan 8.230 nan 0.000 0.482 133 N N 0.597 119.404 118.700 0.178 0.000 2.348 133 N HA -0.113 4.627 4.740 0.000 0.000 0.185 133 N C 0.512 176.148 175.510 0.210 0.000 1.019 133 N CA 0.791 53.960 53.050 0.198 0.000 0.880 133 N CB -0.336 38.303 38.487 0.254 0.000 0.965 133 N HN 0.278 nan 8.380 nan 0.000 0.437 134 N N 1.028 119.854 118.700 0.211 0.000 2.479 134 N HA 0.208 4.948 4.740 0.000 0.000 0.285 134 N C 0.312 175.989 175.510 0.278 0.000 1.075 134 N CA -0.231 52.957 53.050 0.230 0.000 0.967 134 N CB 1.361 39.957 38.487 0.182 0.000 1.137 134 N HN -0.010 nan 8.380 nan 0.000 0.472 135 L N 1.681 123.075 121.223 0.286 0.000 2.348 135 L HA 0.054 4.394 4.340 0.000 0.000 0.200 135 L C 1.498 178.528 176.870 0.267 0.000 1.154 135 L CA 0.471 55.456 54.840 0.242 0.000 0.856 135 L CB 0.302 42.493 42.059 0.221 0.000 1.297 135 L HN 0.577 nan 8.230 nan 0.000 0.550 136 K N -1.090 119.363 120.400 0.090 0.000 2.582 136 K HA 0.227 4.547 4.320 0.000 0.000 0.204 136 K C -0.238 176.308 176.600 -0.090 0.000 1.221 136 K CA -0.043 56.161 56.287 -0.140 0.000 1.048 136 K CB 0.772 33.147 32.500 -0.209 0.000 1.011 136 K HN 0.536 nan 8.250 nan 0.000 0.597 137 Q N -0.179 119.627 119.800 0.010 0.000 2.873 137 Q HA 0.164 4.504 4.340 0.000 0.000 0.297 137 Q C 0.217 176.219 176.000 0.005 0.000 1.064 137 Q CA -0.608 55.195 55.803 0.001 0.000 0.816 137 Q CB 1.541 30.295 28.738 0.025 0.000 1.481 137 Q HN 0.096 nan 8.270 nan 0.000 0.488 138 E N 0.994 121.191 120.200 -0.004 0.000 2.019 138 E HA -0.239 4.111 4.350 0.000 0.000 0.208 138 E C -0.313 176.275 176.600 -0.019 0.000 1.030 138 E CA 0.926 57.302 56.400 -0.040 0.000 0.856 138 E CB -0.203 29.496 29.700 -0.003 0.000 0.781 138 E HN 0.474 nan 8.360 nan 0.000 0.471 139 N N 0.916 119.688 118.700 0.120 0.000 1.990 139 N HA -0.045 4.695 4.740 0.000 0.000 0.291 139 N C -0.731 174.932 175.510 0.255 0.000 1.249 139 N CA 1.499 54.721 53.050 0.287 0.000 0.808 139 N CB 0.555 39.239 38.487 0.329 0.000 1.040 139 N HN 0.469 nan 8.380 nan 0.000 0.484 140 A N 2.535 125.552 122.820 0.328 0.000 1.668 140 A HA 0.255 4.576 4.320 0.000 0.000 0.256 140 A C -1.682 176.105 177.584 0.338 0.000 0.976 140 A CA -0.741 51.493 52.037 0.329 0.000 0.862 140 A CB -0.437 18.791 19.000 0.379 0.000 0.979 140 A HN 0.430 nan 8.150 nan 0.000 0.330 141 Y N 0.854 121.321 120.300 0.278 0.000 2.376 141 Y HA 0.720 5.270 4.550 0.000 0.000 0.325 141 Y C 0.221 176.177 175.900 0.093 0.000 1.199 141 Y CA -1.044 57.214 58.100 0.263 0.000 1.206 141 Y CB 1.658 40.222 38.460 0.173 0.000 1.229 141 Y HN 0.673 nan 8.280 nan 0.000 0.480 142 L N 3.647 124.943 121.223 0.122 0.000 2.343 142 L HA 0.605 4.945 4.340 0.000 0.000 0.278 142 L C -1.825 174.932 176.870 -0.189 0.000 0.996 142 L CA -0.548 54.217 54.840 -0.126 0.000 0.831 142 L CB 0.706 42.496 42.059 -0.450 0.000 1.232 142 L HN 0.463 nan 8.230 nan 0.000 0.413 143 L N 6.366 127.413 121.223 -0.293 0.000 2.341 143 L HA 0.647 4.987 4.340 0.000 0.000 0.278 143 L C -0.532 176.095 176.870 -0.405 0.000 1.005 143 L CA -0.058 54.442 54.840 -0.566 0.000 0.818 143 L CB 1.781 43.052 42.059 -1.313 0.000 1.259 143 L HN 0.469 nan 8.230 nan 0.000 0.418 144 I N 3.013 123.486 120.570 -0.162 0.000 2.730 144 I HA 0.665 4.836 4.170 0.000 0.000 0.298 144 I C -0.630 175.647 176.117 0.268 0.000 1.089 144 I CA -0.751 60.580 61.300 0.050 0.000 1.041 144 I CB 2.325 40.190 38.000 -0.225 0.000 1.235 144 I HN 0.685 nan 8.210 nan 0.000 0.423 145 R N 4.146 124.848 120.500 0.337 0.000 2.774 145 R HA 0.756 5.096 4.340 0.000 0.000 0.272 145 R C -0.835 175.615 176.300 0.249 0.000 1.000 145 R CA -0.916 55.354 56.100 0.283 0.000 0.906 145 R CB 1.694 32.072 30.300 0.130 0.000 1.227 145 R HN 0.606 nan 8.270 nan 0.000 0.468 146 R N 0.000 120.638 120.500 0.231 0.000 2.786 146 R HA 0.000 4.340 4.340 0.000 0.000 0.208 146 R CA 0.000 56.200 56.100 0.166 0.000 0.921 146 R CB 0.000 30.354 30.300 0.090 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535