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 1y77_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 0.000 174.598 174.600 -0.003 0.000 1.055 2 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 2 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 3 N N 1.110 119.812 118.700 0.005 0.000 3.455 3 N HA 0.705 5.445 4.740 0.000 0.000 0.358 3 N C -0.858 174.663 175.510 0.019 0.000 1.580 3 N CA -0.212 52.848 53.050 0.017 0.000 0.692 3 N CB 1.502 40.009 38.487 0.033 0.000 1.978 3 N HN 0.296 nan 8.380 nan 0.000 0.651 4 T N 0.439 115.017 114.554 0.040 0.000 2.901 4 T HA 0.571 4.921 4.350 0.000 0.000 0.293 4 T C 0.510 175.264 174.700 0.091 0.000 1.084 4 T CA -0.434 61.699 62.100 0.056 0.000 1.008 4 T CB 1.601 70.502 68.868 0.056 0.000 1.170 4 T HN 0.270 nan 8.240 nan 0.000 0.509 5 L N 0.515 121.817 121.223 0.133 0.000 3.259 5 L HA 0.569 4.909 4.340 0.000 0.000 0.292 5 L C -0.911 176.152 176.870 0.322 0.000 1.219 5 L CA -0.032 54.920 54.840 0.187 0.000 1.035 5 L CB 0.561 42.722 42.059 0.169 0.000 1.424 5 L HN 0.528 nan 8.230 nan 0.000 0.603 6 F N -0.218 119.781 119.950 0.083 0.000 2.740 6 F HA 0.466 4.993 4.527 0.000 0.000 0.312 6 F C -2.107 173.759 175.800 0.110 0.000 1.121 6 F CA -0.917 57.150 58.000 0.112 0.000 0.977 6 F CB 1.417 40.473 39.000 0.094 0.000 1.265 6 F HN -0.237 nan 8.300 nan 0.000 0.443 7 D N 3.761 123.728 120.400 -0.722 0.000 2.947 7 D HA 0.468 5.108 4.640 0.000 0.000 0.224 7 D C -1.824 174.134 176.300 -0.569 0.000 1.230 7 D CA 0.223 53.973 54.000 -0.416 0.000 0.871 7 D CB 2.507 43.188 40.800 -0.199 0.000 1.671 7 D HN 0.716 nan 8.370 nan 0.000 0.507 8 D N 1.519 121.784 120.400 -0.227 0.000 2.940 8 D HA 0.273 4.913 4.640 0.000 0.000 0.304 8 D C -1.291 175.000 176.300 -0.016 0.000 1.255 8 D CA -0.340 53.537 54.000 -0.206 0.000 0.734 8 D CB 1.167 41.749 40.800 -0.363 0.000 1.261 8 D HN 0.324 nan 8.370 nan 0.000 0.436 9 I N 1.087 121.530 120.570 -0.211 0.000 2.730 9 I HA 0.513 4.683 4.170 0.000 0.000 0.298 9 I C -0.937 175.053 176.117 -0.212 0.000 1.089 9 I CA -0.635 60.665 61.300 0.000 0.000 1.041 9 I CB 1.800 39.797 38.000 -0.005 0.000 1.235 9 I HN 0.214 nan 8.210 nan 0.000 0.423 10 F N 1.933 121.921 119.950 0.063 0.000 2.640 10 F HA 0.574 5.101 4.527 0.000 0.000 0.324 10 F C -0.215 175.617 175.800 0.052 0.000 1.077 10 F CA -0.853 57.183 58.000 0.059 0.000 0.965 10 F CB 1.490 40.529 39.000 0.065 0.000 1.351 10 F HN 0.293 nan 8.300 nan 0.000 0.487 11 Q N 0.878 120.826 119.800 0.248 0.000 2.321 11 Q HA 0.591 4.931 4.340 0.000 0.000 0.270 11 Q C -1.695 174.384 176.000 0.132 0.000 1.032 11 Q CA -0.762 55.130 55.803 0.149 0.000 0.784 11 Q CB 2.095 30.889 28.738 0.092 0.000 1.264 11 Q HN 0.560 nan 8.270 nan 0.000 0.448 12 V N 3.944 123.921 119.914 0.104 0.000 2.409 12 V HA -0.044 4.076 4.120 0.000 0.000 0.270 12 V C 1.390 177.520 176.094 0.061 0.000 1.019 12 V CA 1.010 63.358 62.300 0.079 0.000 1.066 12 V CB 0.292 32.155 31.823 0.066 0.000 1.021 12 V HN 0.972 nan 8.190 nan 0.000 0.476 13 S N 2.949 118.684 115.700 0.058 0.000 2.428 13 S HA 0.027 4.497 4.470 0.000 0.000 0.230 13 S C 0.542 175.163 174.600 0.036 0.000 1.014 13 S CA 0.745 58.972 58.200 0.045 0.000 0.957 13 S CB 0.192 63.418 63.200 0.044 0.000 0.784 13 S HN 0.866 nan 8.310 nan 0.000 0.499 14 E N -1.030 119.192 120.200 0.037 0.000 2.419 14 E HA 0.418 4.768 4.350 0.000 0.000 0.285 14 E C -2.223 174.398 176.600 0.035 0.000 1.079 14 E CA -0.594 55.825 56.400 0.032 0.000 0.864 14 E CB 1.668 31.384 29.700 0.027 0.000 1.216 14 E HN 0.059 nan 8.360 nan 0.000 0.428 15 V N 2.527 122.462 119.914 0.034 0.000 2.513 15 V HA 0.429 4.549 4.120 0.000 0.000 0.299 15 V C -0.829 175.288 176.094 0.038 0.000 1.035 15 V CA -0.419 61.905 62.300 0.040 0.000 0.889 15 V CB 1.792 33.638 31.823 0.038 0.000 0.988 15 V HN 0.675 nan 8.190 nan 0.000 0.440 16 D N 5.747 126.175 120.400 0.047 0.000 2.549 16 D HA 0.522 5.162 4.640 0.000 0.000 0.251 16 D C -2.774 173.560 176.300 0.058 0.000 1.153 16 D CA -1.546 52.479 54.000 0.043 0.000 0.861 16 D CB 2.709 43.530 40.800 0.034 0.000 1.207 16 D HN 0.310 nan 8.370 nan 0.000 0.543 17 P HA 0.320 nan 4.420 nan 0.000 0.241 17 P C -0.028 177.279 177.300 0.011 0.000 1.696 17 P CA -0.577 62.561 63.100 0.063 0.000 1.175 17 P CB 1.059 32.793 31.700 0.058 0.000 1.551 18 G N 3.778 112.549 108.800 -0.048 0.000 3.506 18 G HA2 0.113 4.073 3.960 0.000 0.000 0.268 18 G HA3 0.113 4.073 3.960 0.000 0.000 0.268 18 G C 0.538 175.280 174.900 -0.263 0.000 0.959 18 G CA -0.420 44.588 45.100 -0.154 0.000 1.823 18 G HN 0.325 nan 8.290 nan 0.000 0.615 19 R N -0.422 120.012 120.500 -0.110 0.000 3.527 19 R HA -0.161 4.179 4.340 0.000 0.000 0.288 19 R C -1.016 175.322 176.300 0.064 0.000 1.146 19 R CA 0.619 56.682 56.100 -0.062 0.000 0.778 19 R CB -2.612 27.618 30.300 -0.116 0.000 1.289 19 R HN 0.737 nan 8.270 nan 0.000 0.454 20 Y N 0.226 120.534 120.300 0.013 0.000 2.748 20 Y HA 0.180 4.730 4.550 -0.000 0.000 0.359 20 Y C 1.192 177.101 175.900 0.015 0.000 1.030 20 Y CA -1.021 57.088 58.100 0.015 0.000 1.169 20 Y CB 0.746 39.218 38.460 0.021 0.000 1.127 20 Y HN -0.055 nan 8.280 nan 0.000 0.644 21 N N 1.277 120.072 118.700 0.159 0.000 2.242 21 N HA -0.217 4.523 4.740 0.000 0.000 0.193 21 N C 0.904 176.449 175.510 0.058 0.000 1.000 21 N CA 1.628 54.729 53.050 0.084 0.000 0.885 21 N CB 0.129 38.650 38.487 0.056 0.000 0.988 21 N HN 0.563 nan 8.380 nan 0.000 0.444 22 K N -0.431 119.994 120.400 0.041 0.000 2.402 22 K HA 0.278 4.598 4.320 0.000 0.000 0.204 22 K C -0.522 176.084 176.600 0.010 0.000 1.056 22 K CA 0.031 56.324 56.287 0.010 0.000 1.069 22 K CB 1.700 34.187 32.500 -0.021 0.000 0.888 22 K HN -0.136 nan 8.250 nan 0.000 0.546 23 V N 1.023 120.958 119.914 0.035 0.000 2.817 23 V HA 0.226 4.346 4.120 0.000 0.000 0.303 23 V C -1.180 175.002 176.094 0.147 0.000 1.151 23 V CA -0.920 61.414 62.300 0.057 0.000 0.929 23 V CB 2.123 33.929 31.823 -0.028 0.000 1.030 23 V HN 0.133 nan 8.190 nan 0.000 0.427 24 C N 4.124 123.505 119.300 0.136 0.000 2.455 24 C HA 0.657 5.117 4.460 0.000 0.000 0.320 24 C C 0.260 175.327 174.990 0.128 0.000 1.226 24 C CA -0.911 58.191 59.018 0.139 0.000 1.569 24 C CB 1.600 29.401 27.740 0.101 0.000 2.200 24 C HN 0.980 nan 8.230 nan 0.000 0.491 25 R N 2.205 122.779 120.500 0.123 0.000 2.441 25 R HA 0.710 5.050 4.340 0.000 0.000 0.284 25 R C -1.154 175.188 176.300 0.071 0.000 1.070 25 R CA -0.049 56.111 56.100 0.099 0.000 1.047 25 R CB 0.433 30.792 30.300 0.098 0.000 1.016 25 R HN 0.780 nan 8.270 nan 0.000 0.477 26 I N 2.764 123.366 120.570 0.053 0.000 2.608 26 I HA 0.275 4.445 4.170 0.000 0.000 0.295 26 I C -0.721 175.404 176.117 0.013 0.000 1.049 26 I CA -0.746 60.577 61.300 0.038 0.000 1.063 26 I CB 2.374 40.401 38.000 0.046 0.000 1.248 26 I HN 0.669 nan 8.210 nan 0.000 0.424 27 E N 4.791 125.003 120.200 0.019 0.000 2.224 27 E HA 0.738 5.088 4.350 0.000 0.000 0.265 27 E C -1.230 175.390 176.600 0.033 0.000 0.878 27 E CA -0.622 55.786 56.400 0.012 0.000 0.759 27 E CB 2.491 32.202 29.700 0.019 0.000 1.164 27 E HN 0.631 nan 8.360 nan 0.000 0.414 28 A N 1.802 124.647 122.820 0.042 0.000 2.532 28 A HA 0.923 5.243 4.320 0.000 0.000 0.290 28 A C -1.291 176.406 177.584 0.190 0.000 1.143 28 A CA -0.513 51.590 52.037 0.111 0.000 0.728 28 A CB 1.638 20.719 19.000 0.135 0.000 1.317 28 A HN 0.603 nan 8.150 nan 0.000 0.414 29 A N -0.210 122.741 122.820 0.218 0.000 2.322 29 A HA 0.830 5.150 4.320 0.000 0.000 0.327 29 A C 0.199 177.901 177.584 0.197 0.000 1.134 29 A CA -0.043 52.116 52.037 0.203 0.000 0.831 29 A CB 1.119 20.180 19.000 0.101 0.000 1.288 29 A HN 1.645 nan 8.150 nan 0.000 0.472 30 S N -0.776 114.946 115.700 0.036 0.000 2.585 30 S HA 0.463 4.933 4.470 0.000 0.000 0.277 30 S C 0.105 174.609 174.600 -0.159 0.000 1.241 30 S CA -0.219 57.825 58.200 -0.259 0.000 1.041 30 S CB 0.550 63.578 63.200 -0.285 0.000 0.987 30 S HN 0.614 nan 8.310 nan 0.000 0.512 31 T N 4.643 119.069 114.554 -0.213 0.000 3.389 31 T HA 0.387 4.737 4.350 0.000 0.000 0.238 31 T C 0.062 174.691 174.700 -0.117 0.000 1.178 31 T CA -0.266 61.763 62.100 -0.120 0.000 1.117 31 T CB -0.408 68.403 68.868 -0.095 0.000 1.177 31 T HN 0.737 nan 8.240 nan 0.000 0.653 32 T N -0.019 114.474 114.554 -0.100 0.000 3.062 32 T HA 0.091 4.441 4.350 0.000 0.000 0.112 32 T C -0.820 173.858 174.700 -0.036 0.000 0.674 32 T CA -0.765 61.290 62.100 -0.075 0.000 0.765 32 T CB 0.161 68.969 68.868 -0.101 0.000 1.660 32 T HN 0.129 nan 8.240 nan 0.000 0.277 33 Q N 2.750 122.547 119.800 -0.006 0.000 2.297 33 Q HA 0.241 4.581 4.340 0.000 0.000 0.267 33 Q C -0.245 175.772 176.000 0.029 0.000 1.006 33 Q CA 0.189 56.013 55.803 0.035 0.000 0.896 33 Q CB 0.300 29.103 28.738 0.108 0.000 1.186 33 Q HN 0.350 nan 8.270 nan 0.000 0.392 34 D N 2.790 123.204 120.400 0.024 0.000 2.355 34 D HA -0.075 4.565 4.640 0.000 0.000 0.253 34 D C 0.378 176.698 176.300 0.032 0.000 1.187 34 D CA 0.577 54.591 54.000 0.023 0.000 0.900 34 D CB 0.406 41.217 40.800 0.017 0.000 0.915 34 D HN 0.607 nan 8.370 nan 0.000 0.516 35 Q N -0.490 119.336 119.800 0.044 0.000 2.387 35 Q HA 0.057 4.397 4.340 0.000 0.000 0.208 35 Q C 1.025 177.053 176.000 0.046 0.000 0.935 35 Q CA 0.087 55.914 55.803 0.042 0.000 0.891 35 Q CB 0.293 29.060 28.738 0.047 0.000 1.007 35 Q HN 0.166 nan 8.270 nan 0.000 0.548 36 C N 3.896 123.241 119.300 0.076 0.000 2.693 36 C HA 0.120 4.580 4.460 0.000 0.000 0.393 36 C C 0.030 175.121 174.990 0.169 0.000 1.348 36 C CA -0.067 59.023 59.018 0.120 0.000 1.508 36 C CB -1.577 26.281 27.740 0.197 0.000 2.295 36 C HN 0.161 nan 8.230 nan 0.000 0.605 37 K N 3.977 124.446 120.400 0.114 0.000 2.185 37 K HA 0.803 5.123 4.320 0.000 0.000 0.240 37 K C -0.932 175.715 176.600 0.077 0.000 0.983 37 K CA -0.790 55.564 56.287 0.112 0.000 0.873 37 K CB 1.615 34.138 32.500 0.039 0.000 1.118 37 K HN 0.470 nan 8.250 nan 0.000 0.441 38 L N 0.185 121.432 121.223 0.038 0.000 2.422 38 L HA 0.455 4.795 4.340 0.000 0.000 0.264 38 L C -1.516 175.296 176.870 -0.096 0.000 0.984 38 L CA 0.057 54.835 54.840 -0.104 0.000 0.819 38 L CB 2.559 44.435 42.059 -0.306 0.000 1.330 38 L HN 0.631 nan 8.230 nan 0.000 0.410 39 T N 5.336 119.816 114.554 -0.123 0.000 2.965 39 T HA 0.667 5.017 4.350 0.000 0.000 0.306 39 T C -1.455 173.204 174.700 -0.068 0.000 0.991 39 T CA -0.205 61.853 62.100 -0.069 0.000 1.001 39 T CB 1.001 69.841 68.868 -0.047 0.000 0.984 39 T HN 0.486 nan 8.240 nan 0.000 0.446 40 L N 2.940 124.133 121.223 -0.050 0.000 2.505 40 L HA 0.528 4.868 4.340 0.000 0.000 0.266 40 L C -1.233 175.643 176.870 0.011 0.000 0.954 40 L CA -0.471 54.348 54.840 -0.034 0.000 0.852 40 L CB 1.767 43.750 42.059 -0.127 0.000 1.282 40 L HN 0.444 nan 8.230 nan 0.000 0.403 41 D N 5.254 125.690 120.400 0.061 0.000 2.382 41 D HA 0.437 5.077 4.640 0.000 0.000 0.245 41 D C -0.359 175.983 176.300 0.071 0.000 1.120 41 D CA 0.679 54.732 54.000 0.088 0.000 0.890 41 D CB 1.610 42.483 40.800 0.121 0.000 1.201 41 D HN 0.455 nan 8.370 nan 0.000 0.433 42 I N 1.588 122.233 120.570 0.124 0.000 2.752 42 I HA 0.033 4.203 4.170 0.000 0.000 0.295 42 I C -0.078 176.186 176.117 0.246 0.000 1.219 42 I CA -0.816 60.619 61.300 0.225 0.000 1.030 42 I CB 2.487 40.658 38.000 0.285 0.000 1.259 42 I HN 0.167 nan 8.210 nan 0.000 0.423 43 N N 5.560 124.444 118.700 0.307 0.000 2.466 43 N HA 0.055 4.795 4.740 0.000 0.000 0.263 43 N C -0.029 175.543 175.510 0.103 0.000 1.178 43 N CA 0.071 53.198 53.050 0.128 0.000 0.983 43 N CB 0.897 39.400 38.487 0.027 0.000 1.331 43 N HN 0.363 nan 8.380 nan 0.000 0.500 44 V N 3.440 123.410 119.914 0.092 0.000 3.387 44 V HA 0.021 4.141 4.120 0.000 0.000 0.353 44 V C 1.535 177.635 176.094 0.010 0.000 1.193 44 V CA 0.514 62.848 62.300 0.056 0.000 1.379 44 V CB -0.922 30.932 31.823 0.051 0.000 1.157 44 V HN 0.690 nan 8.190 nan 0.000 0.431 45 E N 0.071 120.269 120.200 -0.004 0.000 2.475 45 E HA 0.152 4.502 4.350 0.000 0.000 0.205 45 E C 1.610 178.191 176.600 -0.033 0.000 0.822 45 E CA 0.004 56.392 56.400 -0.020 0.000 1.240 45 E CB 0.390 30.079 29.700 -0.018 0.000 1.222 45 E HN 0.576 nan 8.360 nan 0.000 0.581 46 L N 0.387 121.578 121.223 -0.055 0.000 2.585 46 L HA 0.325 4.665 4.340 0.000 0.000 0.226 46 L C 0.109 176.974 176.870 -0.009 0.000 1.113 46 L CA 0.025 54.825 54.840 -0.066 0.000 0.876 46 L CB 0.469 42.447 42.059 -0.134 0.000 1.072 46 L HN 0.067 nan 8.230 nan 0.000 0.468 47 F N 1.362 121.194 119.950 -0.197 0.000 3.159 47 F HA 0.462 4.989 4.527 -0.000 0.000 0.394 47 F C -2.863 172.913 175.800 -0.039 0.000 1.214 47 F CA -1.911 56.004 58.000 -0.142 0.000 1.241 47 F CB 0.741 39.576 39.000 -0.274 0.000 2.238 47 F HN -0.218 nan 8.300 nan 0.000 0.658 48 P HA 0.331 nan 4.420 nan 0.000 0.268 48 P C -1.204 175.837 177.300 -0.433 0.000 1.208 48 P CA 0.008 62.945 63.100 -0.271 0.000 0.777 48 P CB 1.292 32.886 31.700 -0.178 0.000 0.875 49 V N 1.297 121.082 119.914 -0.215 0.000 2.737 49 V HA 0.579 4.699 4.120 0.000 0.000 0.298 49 V C -0.313 175.748 176.094 -0.055 0.000 1.163 49 V CA -0.676 61.529 62.300 -0.159 0.000 0.925 49 V CB 1.795 33.575 31.823 -0.070 0.000 1.037 49 V HN 0.697 nan 8.190 nan 0.000 0.433 50 A N 3.286 126.080 122.820 -0.045 0.000 2.299 50 A HA 0.986 5.306 4.320 0.000 0.000 0.332 50 A C 0.465 178.051 177.584 0.004 0.000 1.131 50 A CA -0.089 51.939 52.037 -0.015 0.000 0.844 50 A CB 1.351 20.339 19.000 -0.020 0.000 1.251 50 A HN 1.840 nan 8.150 nan 0.000 0.486 51 A N 0.584 123.412 122.820 0.012 0.000 2.587 51 A HA 0.371 4.691 4.320 0.000 0.000 0.233 51 A C 0.436 178.035 177.584 0.024 0.000 1.049 51 A CA 0.956 53.006 52.037 0.022 0.000 0.754 51 A CB -0.636 18.376 19.000 0.019 0.000 0.977 51 A HN 1.170 nan 8.150 nan 0.000 0.509 52 Q N 0.700 120.521 119.800 0.035 0.000 2.397 52 Q HA -0.140 4.200 4.340 0.000 0.000 0.339 52 Q C -0.957 175.066 176.000 0.040 0.000 1.314 52 Q CA 1.124 56.950 55.803 0.039 0.000 0.927 52 Q CB -0.802 27.953 28.738 0.029 0.000 1.037 52 Q HN 0.871 nan 8.270 nan 0.000 0.305 53 D N -0.122 120.312 120.400 0.057 0.000 2.626 53 D HA 0.318 4.958 4.640 0.000 0.000 0.278 53 D C -0.556 175.797 176.300 0.089 0.000 1.211 53 D CA -0.300 53.736 54.000 0.061 0.000 0.903 53 D CB 1.551 42.384 40.800 0.054 0.000 1.408 53 D HN 0.288 nan 8.370 nan 0.000 0.454 54 S N 0.705 116.459 115.700 0.089 0.000 2.567 54 S HA 0.565 5.035 4.470 0.000 0.000 0.262 54 S C -0.185 174.502 174.600 0.145 0.000 1.237 54 S CA -0.732 57.531 58.200 0.106 0.000 1.093 54 S CB -0.325 62.918 63.200 0.071 0.000 1.095 54 S HN 0.255 nan 8.310 nan 0.000 0.489 55 L N 2.533 123.874 121.223 0.197 0.000 2.322 55 L HA 0.542 4.882 4.340 0.000 0.000 0.279 55 L C 0.122 177.149 176.870 0.261 0.000 1.036 55 L CA -0.600 54.381 54.840 0.234 0.000 0.807 55 L CB 1.701 43.901 42.059 0.236 0.000 1.226 55 L HN 0.443 nan 8.230 nan 0.000 0.433 56 T N 2.034 116.729 114.554 0.234 0.000 2.756 56 T HA 0.441 4.791 4.350 0.000 0.000 0.290 56 T C -0.104 174.757 174.700 0.268 0.000 0.985 56 T CA -0.405 61.844 62.100 0.248 0.000 0.955 56 T CB 1.436 70.414 68.868 0.182 0.000 0.930 56 T HN 0.165 nan 8.240 nan 0.000 0.451 57 V N 4.083 124.194 119.914 0.329 0.000 2.539 57 V HA 0.715 4.835 4.120 0.000 0.000 0.292 57 V C 0.358 176.618 176.094 0.277 0.000 1.045 57 V CA -0.361 62.079 62.300 0.234 0.000 0.945 57 V CB 1.834 33.764 31.823 0.178 0.000 0.993 57 V HN 1.030 nan 8.190 nan 0.000 0.464 58 T N 4.005 118.646 114.554 0.146 0.000 2.816 58 T HA 0.693 5.043 4.350 0.000 0.000 0.299 58 T C -0.124 174.612 174.700 0.061 0.000 1.230 58 T CA -0.356 61.832 62.100 0.148 0.000 1.007 58 T CB 2.010 70.909 68.868 0.051 0.000 1.289 58 T HN 0.375 nan 8.240 nan 0.000 0.508 59 I N -0.049 120.580 120.570 0.097 0.000 2.674 59 I HA 0.682 4.852 4.170 0.000 0.000 0.198 59 I C -0.182 175.977 176.117 0.070 0.000 0.416 59 I CA -0.767 60.568 61.300 0.059 0.000 3.214 59 I CB 0.112 38.149 38.000 0.062 0.000 1.506 59 I HN 0.953 nan 8.210 nan 0.000 0.537 60 A N 1.234 124.118 122.820 0.107 0.000 2.436 60 A HA -0.083 4.237 4.320 0.000 0.000 0.686 60 A C 0.031 177.666 177.584 0.086 0.000 0.139 60 A CA 0.191 52.276 52.037 0.081 0.000 0.025 60 A CB -1.330 17.687 19.000 0.028 0.000 3.974 60 A HN 0.984 nan 8.150 nan 0.000 0.548 61 S N 0.406 116.142 115.700 0.060 0.000 2.514 61 S HA 0.719 5.189 4.470 0.000 0.000 0.179 61 S C -0.104 174.447 174.600 -0.082 0.000 1.409 61 S CA 0.843 59.080 58.200 0.062 0.000 1.138 61 S CB -0.205 63.068 63.200 0.122 0.000 1.217 61 S HN 2.618 nan 8.310 nan 0.000 0.493 62 S N 1.780 117.294 115.700 -0.310 0.000 2.655 62 S HA 0.476 4.946 4.470 0.000 0.000 0.263 62 S C -0.470 173.826 174.600 -0.505 0.000 1.091 62 S CA -1.003 56.985 58.200 -0.353 0.000 0.865 62 S CB -0.563 62.545 63.200 -0.155 0.000 1.146 62 S HN 0.684 nan 8.310 nan 0.000 0.482 77 R N 1.224 121.790 120.500 0.110 0.000 1.113 77 R HA -0.096 4.244 4.340 0.000 0.000 0.421 77 R C 0.235 176.619 176.300 0.140 0.000 1.359 77 R CA 0.470 56.632 56.100 0.103 0.000 1.299 77 R CB -0.961 29.390 30.300 0.085 0.000 3.643 77 R HN 0.742 nan 8.270 nan 0.000 0.496 78 S N 2.084 117.860 115.700 0.126 0.000 2.561 78 S HA -0.020 4.450 4.470 0.000 0.000 0.294 78 S C 0.102 174.834 174.600 0.221 0.000 1.294 78 S CA -0.099 58.202 58.200 0.169 0.000 1.055 78 S CB 0.463 63.736 63.200 0.122 0.000 0.819 78 S HN 0.523 nan 8.310 nan 0.000 0.503 79 W N 4.437 125.777 121.300 0.066 0.000 2.345 79 W HA 0.375 5.035 4.660 -0.000 0.000 0.308 79 W C 0.137 176.689 176.519 0.056 0.000 1.273 79 W CA -0.979 56.410 57.345 0.074 0.000 1.243 79 W CB 0.445 29.960 29.460 0.091 0.000 1.260 79 W HN 0.632 nan 8.180 nan 0.000 0.509 80 R N 7.398 127.579 120.500 -0.531 0.000 2.340 80 R HA 0.182 4.522 4.340 0.000 0.000 0.300 80 R C -1.502 174.154 176.300 -1.074 0.000 1.069 80 R CA -1.227 54.501 56.100 -0.620 0.000 0.984 80 R CB 0.471 30.585 30.300 -0.311 0.000 1.003 80 R HN 0.397 nan 8.270 nan 0.000 0.459 81 P HA -0.092 nan 4.420 nan 0.000 0.259 81 P C -1.632 175.453 177.300 -0.359 0.000 1.353 81 P CA -0.044 62.647 63.100 -0.681 0.000 0.727 81 P CB -0.474 31.028 31.700 -0.331 0.000 1.300 82 P HA -0.060 nan 4.420 nan 0.000 0.224 82 P C 0.547 177.789 177.300 -0.096 0.000 1.190 82 P CA 0.786 63.830 63.100 -0.093 0.000 0.644 82 P CB -0.291 31.383 31.700 -0.043 0.000 0.895 83 Q N -1.638 118.124 119.800 -0.063 0.000 2.108 83 Q HA -0.291 4.049 4.340 0.000 0.000 0.173 83 Q C 1.619 177.594 176.000 -0.041 0.000 2.879 83 Q CA 1.746 57.517 55.803 -0.053 0.000 0.364 83 Q CB -2.490 26.207 28.738 -0.069 0.000 0.359 83 Q HN 0.513 nan 8.270 nan 0.000 0.457 84 A N 0.974 123.764 122.820 -0.050 0.000 2.253 84 A HA 0.186 4.506 4.320 0.000 0.000 0.203 84 A C 1.742 179.318 177.584 -0.013 0.000 1.272 84 A CA 1.196 53.214 52.037 -0.032 0.000 0.847 84 A CB -0.846 18.133 19.000 -0.035 0.000 0.772 84 A HN 0.614 nan 8.150 nan 0.000 0.494 85 G N -1.166 107.626 108.800 -0.012 0.000 2.564 85 G HA2 -0.132 3.828 3.960 0.000 0.000 0.216 85 G HA3 -0.132 3.828 3.960 0.000 0.000 0.216 85 G C 0.757 175.657 174.900 0.000 0.000 1.124 85 G CA 1.034 46.133 45.100 -0.001 0.000 0.764 85 G HN 0.472 nan 8.290 nan 0.000 0.550 86 D N -1.388 119.009 120.400 -0.004 0.000 2.602 86 D HA 0.176 4.816 4.640 0.000 0.000 0.265 86 D C 1.050 177.347 176.300 -0.004 0.000 1.454 86 D CA -0.256 53.742 54.000 -0.003 0.000 0.795 86 D CB 0.820 41.617 40.800 -0.005 0.000 1.140 86 D HN 0.205 nan 8.370 nan 0.000 0.486 87 R N -0.286 120.211 120.500 -0.005 0.000 2.893 87 R HA 0.470 4.810 4.340 0.000 0.000 0.223 87 R C 0.568 176.867 176.300 -0.002 0.000 1.433 87 R CA -0.596 55.500 56.100 -0.007 0.000 1.063 87 R CB 0.557 30.849 30.300 -0.015 0.000 1.758 87 R HN -0.049 nan 8.270 nan 0.000 0.524 88 S N 0.302 115.999 115.700 -0.005 0.000 2.549 88 S HA 0.068 4.538 4.470 0.000 0.000 0.278 88 S C 0.043 174.647 174.600 0.006 0.000 1.344 88 S CA 0.003 58.201 58.200 -0.003 0.000 1.025 88 S CB 0.112 63.304 63.200 -0.014 0.000 0.851 88 S HN 0.402 nan 8.310 nan 0.000 0.530 89 L N 0.562 121.792 121.223 0.013 0.000 2.409 89 L HA 0.323 4.663 4.340 0.000 0.000 0.262 89 L C 0.410 177.310 176.870 0.050 0.000 1.346 89 L CA -0.462 54.398 54.840 0.033 0.000 0.848 89 L CB 0.530 42.613 42.059 0.040 0.000 1.006 89 L HN 0.906 nan 8.230 nan 0.000 0.505 90 A N 0.178 123.018 122.820 0.034 0.000 2.233 90 A HA -0.010 4.310 4.320 0.000 0.000 0.230 90 A C 1.241 178.915 177.584 0.149 0.000 1.347 90 A CA 0.522 52.600 52.037 0.069 0.000 1.087 90 A CB -0.535 18.458 19.000 -0.013 0.000 0.871 90 A HN 0.708 nan 8.150 nan 0.000 0.519 91 D N -0.732 119.761 120.400 0.156 0.000 2.395 91 D HA -0.048 4.592 4.640 0.000 0.000 0.226 91 D C -0.350 176.110 176.300 0.267 0.000 1.146 91 D CA -0.161 53.964 54.000 0.209 0.000 0.830 91 D CB -0.227 40.652 40.800 0.132 0.000 0.958 91 D HN 0.296 nan 8.370 nan 0.000 0.501 92 D N 0.446 121.004 120.400 0.264 0.000 2.387 92 D HA -0.064 4.576 4.640 0.000 0.000 0.257 92 D C -0.248 175.973 176.300 -0.131 0.000 1.198 92 D CA 0.588 54.599 54.000 0.018 0.000 0.945 92 D CB 0.029 40.754 40.800 -0.125 0.000 0.907 92 D HN 0.402 nan 8.370 nan 0.000 0.518 93 Y N -0.686 119.629 120.300 0.026 0.000 2.876 93 Y HA 0.277 4.827 4.550 0.000 0.000 0.318 93 Y C 1.339 177.258 175.900 0.032 0.000 1.275 93 Y CA -1.196 56.919 58.100 0.025 0.000 1.144 93 Y CB 0.766 39.227 38.460 0.002 0.000 1.376 93 Y HN -0.290 nan 8.280 nan 0.000 0.589 94 D N -1.404 119.120 120.400 0.206 0.000 2.500 94 D HA 0.051 4.691 4.640 0.000 0.000 0.217 94 D C -1.123 175.169 176.300 -0.014 0.000 1.159 94 D CA 0.555 54.632 54.000 0.127 0.000 0.828 94 D CB 1.130 42.081 40.800 0.252 0.000 1.039 94 D HN 0.421 nan 8.370 nan 0.000 0.512 95 Y N 1.178 121.316 120.300 -0.270 0.000 2.330 95 Y HA 0.328 4.878 4.550 0.000 0.000 0.324 95 Y C -1.708 174.022 175.900 -0.283 0.000 1.093 95 Y CA -0.714 57.147 58.100 -0.398 0.000 1.103 95 Y CB 1.662 39.592 38.460 -0.884 0.000 1.183 95 Y HN -0.382 nan 8.280 nan 0.000 0.433 96 V N 7.393 127.412 119.914 0.173 0.000 2.445 96 V HA 0.349 4.469 4.120 0.000 0.000 0.283 96 V C -0.254 175.831 176.094 -0.015 0.000 1.014 96 V CA -0.446 61.846 62.300 -0.014 0.000 0.852 96 V CB 1.216 33.053 31.823 0.022 0.000 1.021 96 V HN 0.831 nan 8.190 nan 0.000 0.435 97 M N 3.482 122.948 119.600 -0.224 0.000 2.679 97 M HA 0.674 5.154 4.480 0.000 0.000 0.287 97 M C -1.031 175.193 176.300 -0.127 0.000 1.202 97 M CA -0.858 54.283 55.300 -0.264 0.000 0.911 97 M CB 1.862 34.041 32.600 -0.701 0.000 1.556 97 M HN 0.601 nan 8.290 nan 0.000 0.511 98 Y N -0.200 120.038 120.300 -0.103 0.000 2.358 98 Y HA 0.651 5.201 4.550 0.000 0.000 0.324 98 Y C -1.054 175.071 175.900 0.374 0.000 1.123 98 Y CA -0.912 57.191 58.100 0.004 0.000 1.067 98 Y CB 1.265 39.434 38.460 -0.485 0.000 1.230 98 Y HN 0.725 nan 8.280 nan 0.000 0.429 99 G N 2.378 111.476 108.800 0.497 0.000 2.871 99 G HA2 0.630 4.590 3.960 0.000 0.000 0.282 99 G HA3 0.630 4.590 3.960 0.000 0.000 0.282 99 G C -1.400 173.344 174.900 -0.259 0.000 1.212 99 G CA -0.612 44.361 45.100 -0.213 0.000 0.812 99 G HN 0.571 nan 8.290 nan 0.000 0.547 100 T N -0.354 113.965 114.554 -0.391 0.000 2.901 100 T HA 0.715 5.065 4.350 0.000 0.000 0.293 100 T C -0.606 173.796 174.700 -0.496 0.000 1.084 100 T CA 0.109 62.028 62.100 -0.302 0.000 1.008 100 T CB 1.790 70.536 68.868 -0.203 0.000 1.170 100 T HN 1.178 nan 8.240 nan 0.000 0.509 101 A N 0.773 123.247 122.820 -0.575 0.000 2.288 101 A HA 0.685 5.005 4.320 0.000 0.000 0.320 101 A C 0.116 177.615 177.584 -0.143 0.000 1.217 101 A CA -0.774 50.815 52.037 -0.746 0.000 0.840 101 A CB 0.244 18.626 19.000 -1.029 0.000 1.179 101 A HN 1.027 nan 8.150 nan 0.000 0.504 102 Y N 1.649 121.822 120.300 -0.211 0.000 2.314 102 Y HA 0.444 4.994 4.550 0.000 0.000 0.294 102 Y C 0.913 176.830 175.900 0.029 0.000 1.139 102 Y CA 0.132 58.179 58.100 -0.088 0.000 1.162 102 Y CB 0.083 38.472 38.460 -0.118 0.000 1.121 102 Y HN 0.465 nan 8.280 nan 0.000 0.529 103 K N 0.133 120.458 120.400 -0.125 0.000 2.328 103 K HA 0.412 4.732 4.320 0.000 0.000 0.246 103 K C -2.169 174.489 176.600 0.096 0.000 0.955 103 K CA -0.979 55.342 56.287 0.057 0.000 0.817 103 K CB 1.488 33.952 32.500 -0.059 0.000 1.208 103 K HN 0.009 nan 8.250 nan 0.000 0.432 104 F N 2.167 122.105 119.950 -0.019 0.000 2.359 104 F HA 0.274 4.801 4.527 -0.000 0.000 0.370 104 F C 0.302 176.117 175.800 0.025 0.000 1.077 104 F CA -0.622 57.381 58.000 0.004 0.000 1.136 104 F CB 1.205 40.196 39.000 -0.015 0.000 1.387 104 F HN 0.506 nan 8.300 nan 0.000 0.468 105 E N 1.709 121.997 120.200 0.146 0.000 2.318 105 E HA 0.229 4.579 4.350 0.000 0.000 0.265 105 E C -0.589 176.060 176.600 0.080 0.000 1.069 105 E CA -0.347 56.129 56.400 0.126 0.000 0.893 105 E CB 0.893 30.715 29.700 0.202 0.000 1.076 105 E HN 0.493 nan 8.360 nan 0.000 0.414 106 E N 2.538 122.776 120.200 0.064 0.000 2.546 106 E HA 0.157 4.507 4.350 0.000 0.000 0.227 106 E C -0.798 175.821 176.600 0.032 0.000 1.009 106 E CA -0.323 56.103 56.400 0.043 0.000 0.813 106 E CB 1.210 30.936 29.700 0.042 0.000 1.269 106 E HN 0.289 nan 8.360 nan 0.000 0.432 107 V N 3.305 123.231 119.914 0.021 0.000 2.000 107 V HA -0.118 4.002 4.120 0.000 0.000 0.257 107 V C 0.314 176.415 176.094 0.013 0.000 1.801 107 V CA 0.506 62.816 62.300 0.016 0.000 1.713 107 V CB -2.428 29.395 31.823 -0.001 0.000 1.531 107 V HN 0.832 nan 8.190 nan 0.000 0.493 108 S N 0.691 116.401 115.700 0.017 0.000 3.716 108 S HA -0.235 4.235 4.470 0.000 0.000 0.741 108 S C 0.343 174.952 174.600 0.013 0.000 1.683 108 S CA 0.633 58.842 58.200 0.015 0.000 1.667 108 S CB -0.539 62.669 63.200 0.014 0.000 0.373 108 S HN 0.891 nan 8.310 nan 0.000 0.933 109 K N 0.338 120.747 120.400 0.014 0.000 1.987 109 K HA -0.261 4.059 4.320 0.000 0.000 0.206 109 K C -0.022 176.587 176.600 0.016 0.000 1.587 109 K CA 1.640 57.936 56.287 0.015 0.000 0.589 109 K CB -1.549 30.959 32.500 0.014 0.000 0.682 109 K HN 1.106 nan 8.250 nan 0.000 0.876 110 D N 1.556 121.966 120.400 0.017 0.000 2.894 110 D HA 0.213 4.853 4.640 0.000 0.000 0.248 110 D C -0.338 175.969 176.300 0.013 0.000 1.291 110 D CA 0.094 54.106 54.000 0.019 0.000 0.840 110 D CB -0.232 40.583 40.800 0.025 0.000 1.044 110 D HN 0.202 nan 8.370 nan 0.000 0.484 111 L N 0.810 122.036 121.223 0.006 0.000 2.305 111 L HA 0.487 4.827 4.340 0.000 0.000 0.284 111 L C -0.223 176.638 176.870 -0.016 0.000 1.013 111 L CA -0.692 54.142 54.840 -0.010 0.000 0.819 111 L CB 2.143 44.196 42.059 -0.010 0.000 1.227 111 L HN -0.062 nan 8.230 nan 0.000 0.417 112 I N 3.113 123.662 120.570 -0.036 0.000 2.418 112 I HA 0.605 4.775 4.170 0.000 0.000 0.287 112 I C -0.168 175.883 176.117 -0.109 0.000 1.008 112 I CA -0.362 60.915 61.300 -0.039 0.000 1.104 112 I CB 1.998 39.997 38.000 -0.002 0.000 1.264 112 I HN 0.630 nan 8.210 nan 0.000 0.438 113 A N 6.428 129.169 122.820 -0.131 0.000 2.355 113 A HA 0.888 5.208 4.320 0.000 0.000 0.324 113 A C -0.804 176.581 177.584 -0.331 0.000 1.117 113 A CA -0.551 51.337 52.037 -0.248 0.000 0.785 113 A CB 1.817 20.657 19.000 -0.266 0.000 1.254 113 A HN 0.541 nan 8.150 nan 0.000 0.453 114 V N -0.883 118.751 119.914 -0.467 0.000 2.735 114 V HA 0.776 4.896 4.120 0.000 0.000 0.310 114 V C -1.289 174.523 176.094 -0.471 0.000 1.061 114 V CA -0.933 61.030 62.300 -0.562 0.000 0.913 114 V CB 0.948 32.289 31.823 -0.803 0.000 1.005 114 V HN 0.721 nan 8.190 nan 0.000 0.428 115 Y N 2.838 122.833 120.300 -0.508 0.000 2.376 115 Y HA 0.799 5.349 4.550 0.000 0.000 0.325 115 Y C -0.407 175.158 175.900 -0.559 0.000 1.199 115 Y CA -0.503 57.266 58.100 -0.551 0.000 1.206 115 Y CB 1.658 39.554 38.460 -0.940 0.000 1.229 115 Y HN 0.710 nan 8.280 nan 0.000 0.480 116 Y N -0.141 119.985 120.300 -0.290 0.000 2.576 116 Y HA 0.588 5.138 4.550 -0.000 0.000 0.346 116 Y C -0.447 175.442 175.900 -0.019 0.000 1.018 116 Y CA -1.076 56.902 58.100 -0.202 0.000 1.050 116 Y CB 2.570 40.867 38.460 -0.271 0.000 1.280 116 Y HN 0.474 nan 8.280 nan 0.000 0.474 117 S N 1.713 117.278 115.700 -0.224 0.000 2.603 117 S HA 0.603 5.074 4.470 0.000 0.000 0.274 117 S C -1.935 172.264 174.600 -0.670 0.000 1.168 117 S CA -0.533 57.492 58.200 -0.291 0.000 0.963 117 S CB 0.109 63.213 63.200 -0.159 0.000 1.078 117 S HN 0.414 nan 8.310 nan 0.000 0.477 118 F N 3.184 123.143 119.950 0.014 0.000 2.366 118 F HA 0.475 5.002 4.527 -0.000 0.000 0.328 118 F C 1.381 177.128 175.800 -0.087 0.000 1.180 118 F CA -0.352 57.614 58.000 -0.057 0.000 1.232 118 F CB 0.862 39.840 39.000 -0.036 0.000 1.513 118 F HN 0.927 nan 8.300 nan 0.000 0.540 119 G N 0.953 109.711 108.800 -0.069 0.000 2.393 119 G HA2 0.062 4.022 3.960 0.000 0.000 0.299 119 G HA3 0.062 4.022 3.960 0.000 0.000 0.299 119 G C 1.041 175.919 174.900 -0.038 0.000 0.990 119 G CA 0.649 45.703 45.100 -0.077 0.000 1.118 119 G HN 1.486 nan 8.290 nan 0.000 0.513 120 G N -1.649 107.133 108.800 -0.031 0.000 2.428 120 G HA2 -0.133 3.827 3.960 0.000 0.000 0.199 120 G HA3 -0.133 3.827 3.960 0.000 0.000 0.199 120 G C 0.324 175.251 174.900 0.045 0.000 1.005 120 G CA -0.078 45.016 45.100 -0.011 0.000 0.671 120 G HN 1.176 nan 8.290 nan 0.000 0.485 121 L N 2.682 123.979 121.223 0.123 0.000 2.264 121 L HA 0.568 4.908 4.340 0.000 0.000 0.287 121 L C 0.645 177.677 176.870 0.269 0.000 1.039 121 L CA -0.612 54.344 54.840 0.194 0.000 0.829 121 L CB 1.117 43.309 42.059 0.220 0.000 1.211 121 L HN 0.090 nan 8.230 nan 0.000 0.427 122 L N 3.913 125.257 121.223 0.201 0.000 2.456 122 L HA 0.556 4.896 4.340 0.000 0.000 0.257 122 L C 0.034 177.043 176.870 0.231 0.000 1.162 122 L CA -0.072 54.905 54.840 0.230 0.000 0.808 122 L CB 1.281 43.474 42.059 0.224 0.000 1.136 122 L HN 0.640 nan 8.230 nan 0.000 0.466 123 M N 1.779 121.508 119.600 0.215 0.000 2.465 123 M HA 0.438 4.918 4.480 0.000 0.000 0.284 123 M C -1.763 174.517 176.300 -0.034 0.000 1.212 123 M CA -0.588 54.772 55.300 0.100 0.000 0.910 123 M CB 2.688 35.377 32.600 0.147 0.000 1.725 123 M HN 0.611 nan 8.290 nan 0.000 0.477 124 R N 3.416 123.811 120.500 -0.175 0.000 2.575 124 R HA 0.747 5.087 4.340 0.000 0.000 0.293 124 R C -2.358 173.728 176.300 -0.357 0.000 0.983 124 R CA -0.614 55.244 56.100 -0.404 0.000 0.887 124 R CB 2.094 32.138 30.300 -0.428 0.000 1.184 124 R HN 0.732 nan 8.270 nan 0.000 0.445 125 L N 1.973 122.945 121.223 -0.419 0.000 2.341 125 L HA 0.582 4.922 4.340 0.000 0.000 0.267 125 L C -1.139 175.548 176.870 -0.306 0.000 1.009 125 L CA -0.316 54.317 54.840 -0.345 0.000 0.819 125 L CB 2.192 44.000 42.059 -0.418 0.000 1.323 125 L HN 0.744 nan 8.230 nan 0.000 0.425 126 E N 1.018 121.094 120.200 -0.207 0.000 2.321 126 E HA 0.652 5.002 4.350 0.000 0.000 0.278 126 E C -0.832 175.696 176.600 -0.121 0.000 0.902 126 E CA 0.030 56.333 56.400 -0.160 0.000 0.758 126 E CB 2.018 31.651 29.700 -0.112 0.000 1.213 126 E HN 0.835 nan 8.360 nan 0.000 0.426 127 G N 2.189 110.903 108.800 -0.144 0.000 2.600 127 G HA2 0.046 4.006 3.960 0.000 0.000 0.072 127 G HA3 0.046 4.006 3.960 0.000 0.000 0.072 127 G C -0.302 174.506 174.900 -0.152 0.000 1.051 127 G CA 0.383 45.392 45.100 -0.153 0.000 1.230 127 G HN 0.502 nan 8.290 nan 0.000 0.547 128 N N -1.660 116.888 118.700 -0.253 0.000 1.939 128 N HA -0.077 4.663 4.740 0.000 0.000 0.256 128 N C 0.861 176.343 175.510 -0.048 0.000 1.436 128 N CA 0.910 53.892 53.050 -0.113 0.000 0.819 128 N CB -0.113 38.369 38.487 -0.009 0.000 1.258 128 N HN 0.591 nan 8.380 nan 0.000 0.663 129 Y N 0.986 121.332 120.300 0.077 0.000 2.457 129 Y HA 0.508 5.058 4.550 0.000 0.000 0.263 129 Y C 1.059 177.018 175.900 0.099 0.000 1.164 129 Y CA -0.164 57.983 58.100 0.080 0.000 1.274 129 Y CB -0.259 38.246 38.460 0.075 0.000 1.097 129 Y HN -0.124 nan 8.280 nan 0.000 0.523 130 R N 0.815 121.342 120.500 0.046 0.000 2.423 130 R HA 0.121 4.461 4.340 0.000 0.000 0.248 130 R C 1.014 177.386 176.300 0.119 0.000 1.019 130 R CA 0.016 56.200 56.100 0.141 0.000 1.119 130 R CB -0.706 29.622 30.300 0.046 0.000 1.176 130 R HN 0.316 nan 8.270 nan 0.000 0.526 131 N N 0.799 119.567 118.700 0.113 0.000 2.132 131 N HA -0.194 4.546 4.740 0.000 0.000 0.191 131 N C 0.892 176.463 175.510 0.101 0.000 1.015 131 N CA 1.440 54.549 53.050 0.098 0.000 0.864 131 N CB 0.108 38.648 38.487 0.089 0.000 1.006 131 N HN 0.350 nan 8.380 nan 0.000 0.430 132 L N -0.574 120.716 121.223 0.112 0.000 2.906 132 L HA 0.226 4.566 4.340 0.000 0.000 0.255 132 L C 1.358 178.297 176.870 0.114 0.000 1.166 132 L CA -0.194 54.705 54.840 0.098 0.000 0.977 132 L CB 0.247 42.354 42.059 0.081 0.000 1.313 132 L HN -0.044 nan 8.230 nan 0.000 0.549 133 N N 0.088 118.875 118.700 0.144 0.000 2.319 133 N HA 0.033 4.773 4.740 0.000 0.000 0.189 133 N C 0.596 176.202 175.510 0.159 0.000 1.042 133 N CA 0.527 53.674 53.050 0.161 0.000 0.879 133 N CB 0.233 38.854 38.487 0.223 0.000 1.052 133 N HN 0.159 nan 8.380 nan 0.000 0.446 134 N N 2.488 121.287 118.700 0.164 0.000 2.427 134 N HA 0.053 4.793 4.740 0.000 0.000 0.269 134 N C 0.458 176.106 175.510 0.231 0.000 1.235 134 N CA 0.128 53.290 53.050 0.187 0.000 0.934 134 N CB 0.613 39.192 38.487 0.154 0.000 1.121 134 N HN 0.172 nan 8.380 nan 0.000 0.480 135 L N 2.786 124.136 121.223 0.212 0.000 2.469 135 L HA 0.084 4.424 4.340 0.000 0.000 0.172 135 L C 1.498 178.505 176.870 0.228 0.000 1.042 135 L CA 0.283 55.224 54.840 0.168 0.000 0.992 135 L CB 0.193 42.335 42.059 0.139 0.000 1.556 135 L HN 0.449 nan 8.230 nan 0.000 0.497 136 K N -1.144 119.316 120.400 0.101 0.000 2.553 136 K HA 0.216 4.536 4.320 0.000 0.000 0.205 136 K C -0.385 176.238 176.600 0.037 0.000 1.168 136 K CA -0.111 56.179 56.287 0.005 0.000 1.043 136 K CB 1.088 33.376 32.500 -0.353 0.000 0.967 136 K HN 0.443 nan 8.250 nan 0.000 0.585 137 Q N 0.993 120.839 119.800 0.076 0.000 2.249 137 Q HA 0.103 4.443 4.340 0.000 0.000 0.226 137 Q C 0.901 176.948 176.000 0.078 0.000 0.983 137 Q CA -0.149 55.694 55.803 0.066 0.000 0.930 137 Q CB 1.377 30.163 28.738 0.081 0.000 1.193 137 Q HN 0.156 nan 8.270 nan 0.000 0.508 138 E N 1.449 121.691 120.200 0.070 0.000 2.023 138 E HA -0.216 4.134 4.350 0.000 0.000 0.196 138 E C -0.251 176.476 176.600 0.212 0.000 1.003 138 E CA 0.542 56.983 56.400 0.068 0.000 0.809 138 E CB 0.051 29.782 29.700 0.052 0.000 0.755 138 E HN 0.487 nan 8.360 nan 0.000 0.449 139 N N 0.805 119.679 118.700 0.290 0.000 2.138 139 N HA -0.040 4.700 4.740 0.000 0.000 0.271 139 N C -0.783 174.955 175.510 0.380 0.000 1.272 139 N CA 1.420 54.701 53.050 0.385 0.000 0.819 139 N CB 0.887 39.526 38.487 0.253 0.000 1.052 139 N HN 0.405 nan 8.380 nan 0.000 0.479 140 A N 2.987 126.083 122.820 0.461 0.000 1.794 140 A HA 0.138 4.458 4.320 0.000 0.000 0.248 140 A C -1.382 176.497 177.584 0.491 0.000 1.467 140 A CA -0.732 51.593 52.037 0.480 0.000 1.390 140 A CB -0.708 18.677 19.000 0.643 0.000 1.000 140 A HN 0.427 nan 8.150 nan 0.000 0.703 141 Y N 0.261 120.625 120.300 0.105 0.000 2.411 141 Y HA 0.521 5.071 4.550 0.000 0.000 0.333 141 Y C 0.492 176.378 175.900 -0.023 0.000 1.186 141 Y CA -0.122 57.999 58.100 0.034 0.000 1.381 141 Y CB 0.803 39.195 38.460 -0.113 0.000 1.273 141 Y HN 0.641 nan 8.280 nan 0.000 0.546 142 L N 3.729 124.947 121.223 -0.008 0.000 2.330 142 L HA 0.752 5.092 4.340 0.000 0.000 0.271 142 L C -1.496 175.192 176.870 -0.303 0.000 1.013 142 L CA -0.659 54.051 54.840 -0.216 0.000 0.816 142 L CB 1.326 43.102 42.059 -0.472 0.000 1.287 142 L HN 0.491 nan 8.230 nan 0.000 0.435 143 L N 4.493 125.502 121.223 -0.357 0.000 2.415 143 L HA 0.687 5.027 4.340 0.000 0.000 0.256 143 L C -1.052 175.646 176.870 -0.287 0.000 1.010 143 L CA -0.280 54.274 54.840 -0.476 0.000 0.826 143 L CB 2.017 43.444 42.059 -1.053 0.000 1.405 143 L HN 0.399 nan 8.230 nan 0.000 0.410 144 I N 1.138 121.635 120.570 -0.122 0.000 2.722 144 I HA 0.625 4.795 4.170 0.000 0.000 0.292 144 I C -1.057 175.185 176.117 0.209 0.000 1.267 144 I CA -0.666 60.645 61.300 0.019 0.000 1.036 144 I CB 2.483 40.317 38.000 -0.277 0.000 1.281 144 I HN 0.706 nan 8.210 nan 0.000 0.423 145 R N 4.505 125.162 120.500 0.262 0.000 2.725 145 R HA 0.905 5.245 4.340 0.000 0.000 0.277 145 R C -0.836 175.591 176.300 0.212 0.000 0.987 145 R CA -0.828 55.395 56.100 0.206 0.000 0.901 145 R CB 2.306 32.618 30.300 0.020 0.000 1.207 145 R HN 0.712 nan 8.270 nan 0.000 0.463 146 R N 0.000 120.626 120.500 0.210 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 30.359 30.300 0.098 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535