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 1tt2_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLHKEPATLI KAIDGDTVKL MYKGQPMTFR LLLVDTPEXX XXXXFNEKYG DATA SEQUENCE PEASAFTKKM VENAKKIEVE FDKGQRTDKY GRGLAYKYAD GKMVNEALVR DATA SEQUENCE QGLAKVAYVY KGNNTHEQLL RKAEAQAKKE KLNIWS 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.691 176.600 0.151 0.000 0.988 6 K CA 0.000 56.338 56.287 0.085 0.000 0.838 6 K CB 0.000 32.539 32.500 0.065 0.000 1.064 7 L N 3.079 124.395 121.223 0.156 0.000 2.436 7 L HA 0.387 4.713 4.340 -0.024 0.000 0.265 7 L C 0.160 177.190 176.870 0.266 0.000 1.168 7 L CA 0.536 55.510 54.840 0.222 0.000 0.815 7 L CB 0.382 42.538 42.059 0.162 0.000 1.109 7 L HN 0.800 nan 8.230 nan 0.000 0.462 8 H N 0.291 119.433 119.070 0.120 0.000 2.974 8 H HA 0.472 5.014 4.556 -0.024 0.000 0.366 8 H C -1.282 174.102 175.328 0.094 0.000 1.155 8 H CA -1.068 55.031 56.048 0.085 0.000 1.186 8 H CB 0.881 30.694 29.762 0.085 0.000 1.799 8 H HN 0.433 nan 8.280 nan 0.000 0.541 9 K N 2.057 122.449 120.400 -0.012 0.000 2.205 9 K HA 0.317 4.622 4.320 -0.024 0.000 0.279 9 K C -0.338 176.261 176.600 -0.003 0.000 1.027 9 K CA -0.383 55.857 56.287 -0.078 0.000 0.932 9 K CB 1.385 33.786 32.500 -0.164 0.000 1.032 9 K HN 0.580 nan 8.250 nan 0.000 0.466 10 E N 2.862 123.066 120.200 0.007 0.000 2.266 10 E HA 0.288 4.623 4.350 -0.024 0.000 0.268 10 E C -2.595 174.063 176.600 0.097 0.000 0.879 10 E CA -2.397 54.071 56.400 0.113 0.000 0.762 10 E CB 1.908 31.760 29.700 0.254 0.000 1.199 10 E HN 0.268 nan 8.360 nan 0.000 0.422 11 P HA 0.174 nan 4.420 nan 0.000 0.271 11 P C -1.384 175.971 177.300 0.092 0.000 1.218 11 P CA -0.002 63.134 63.100 0.061 0.000 0.780 11 P CB 0.797 32.522 31.700 0.041 0.000 0.901 12 A N 1.414 124.263 122.820 0.048 0.000 2.594 12 A HA 0.686 4.992 4.320 -0.024 0.000 0.295 12 A C -1.001 176.589 177.584 0.011 0.000 1.071 12 A CA -0.399 51.668 52.037 0.051 0.000 0.685 12 A CB 1.019 19.999 19.000 -0.034 0.000 1.285 12 A HN 0.382 nan 8.150 nan 0.000 0.405 13 T N 1.716 116.285 114.554 0.025 0.000 2.823 13 T HA 0.502 4.838 4.350 -0.024 0.000 0.279 13 T C -0.260 174.448 174.700 0.013 0.000 0.998 13 T CA -0.354 61.755 62.100 0.015 0.000 0.994 13 T CB 1.151 70.033 68.868 0.023 0.000 0.960 13 T HN 0.750 nan 8.240 nan 0.000 0.448 14 L N 3.952 125.176 121.223 0.002 0.000 2.410 14 L HA 0.355 4.681 4.340 -0.024 0.000 0.273 14 L C 0.465 177.346 176.870 0.018 0.000 1.152 14 L CA 0.481 55.323 54.840 0.004 0.000 0.855 14 L CB -0.128 41.928 42.059 -0.005 0.000 1.129 14 L HN 0.749 nan 8.230 nan 0.000 0.463 15 I N 2.643 123.230 120.570 0.029 0.000 3.136 15 I HA 0.204 4.359 4.170 -0.024 0.000 0.262 15 I C 0.316 176.446 176.117 0.021 0.000 1.132 15 I CA -0.020 61.299 61.300 0.031 0.000 1.450 15 I CB 0.150 38.179 38.000 0.049 0.000 1.315 15 I HN 0.597 nan 8.210 nan 0.000 0.460 16 K N 0.997 121.411 120.400 0.023 0.000 2.580 16 K HA 0.511 4.816 4.320 -0.024 0.000 0.258 16 K C -1.665 174.944 176.600 0.015 0.000 0.936 16 K CA -0.534 55.761 56.287 0.013 0.000 0.852 16 K CB 1.800 34.305 32.500 0.008 0.000 1.329 16 K HN 0.036 nan 8.250 nan 0.000 0.430 17 A N 5.112 127.936 122.820 0.008 0.000 2.362 17 A HA 0.363 4.668 4.320 -0.024 0.000 0.276 17 A C 0.819 178.406 177.584 0.005 0.000 1.153 17 A CA -0.551 51.494 52.037 0.013 0.000 0.813 17 A CB 0.066 19.075 19.000 0.014 0.000 1.081 17 A HN 0.655 nan 8.150 nan 0.000 0.507 18 I N 1.053 121.629 120.570 0.011 0.000 2.499 18 I HA 0.105 4.261 4.170 -0.024 0.000 0.243 18 I C 0.932 177.047 176.117 -0.003 0.000 1.085 18 I CA 1.398 62.693 61.300 -0.007 0.000 1.422 18 I CB -1.001 36.998 38.000 -0.003 0.000 1.165 18 I HN 0.870 nan 8.210 nan 0.000 0.440 19 D N -1.396 119.023 120.400 0.032 0.000 3.236 19 D HA 0.157 4.782 4.640 -0.024 0.000 0.325 19 D C 1.122 177.475 176.300 0.088 0.000 1.352 19 D CA 0.215 54.258 54.000 0.072 0.000 0.979 19 D CB 0.211 41.060 40.800 0.083 0.000 1.410 19 D HN 0.002 nan 8.370 nan 0.000 0.588 20 G N -0.515 108.347 108.800 0.104 0.000 2.440 20 G HA2 -0.167 3.778 3.960 -0.024 0.000 0.218 20 G HA3 -0.167 3.778 3.960 -0.024 0.000 0.218 20 G C 0.721 175.666 174.900 0.076 0.000 1.154 20 G CA 1.786 46.944 45.100 0.096 0.000 0.767 20 G HN 0.712 nan 8.290 nan 0.000 0.552 21 D N -1.764 118.671 120.400 0.059 0.000 2.503 21 D HA 0.180 4.806 4.640 -0.024 0.000 0.218 21 D C 0.251 176.576 176.300 0.042 0.000 1.183 21 D CA -0.109 53.920 54.000 0.049 0.000 0.827 21 D CB 0.119 40.947 40.800 0.047 0.000 1.034 21 D HN 0.053 nan 8.370 nan 0.000 0.510 22 T N 0.457 115.036 114.554 0.042 0.000 2.881 22 T HA 0.613 4.949 4.350 -0.024 0.000 0.290 22 T C -0.506 174.224 174.700 0.050 0.000 1.000 22 T CA -0.725 61.400 62.100 0.041 0.000 0.978 22 T CB 2.164 71.041 68.868 0.014 0.000 0.997 22 T HN 0.149 nan 8.240 nan 0.000 0.443 23 V N 0.275 120.234 119.914 0.076 0.000 3.049 23 V HA 0.716 4.822 4.120 -0.024 0.000 0.309 23 V C -1.231 174.934 176.094 0.117 0.000 1.148 23 V CA -1.300 61.043 62.300 0.071 0.000 0.990 23 V CB 2.178 34.028 31.823 0.045 0.000 1.039 23 V HN 0.718 nan 8.190 nan 0.000 0.430 24 K N 3.284 123.739 120.400 0.092 0.000 2.240 24 K HA 0.771 5.077 4.320 -0.024 0.000 0.271 24 K C -1.282 175.391 176.600 0.122 0.000 1.018 24 K CA -0.416 55.944 56.287 0.121 0.000 0.874 24 K CB 1.692 34.237 32.500 0.076 0.000 1.098 24 K HN 0.631 nan 8.250 nan 0.000 0.458 25 L N 2.280 123.624 121.223 0.201 0.000 2.333 25 L HA 0.520 4.846 4.340 -0.024 0.000 0.263 25 L C -0.656 176.339 176.870 0.207 0.000 1.014 25 L CA -1.343 53.580 54.840 0.139 0.000 0.820 25 L CB 1.828 43.878 42.059 -0.014 0.000 1.352 25 L HN 0.465 nan 8.230 nan 0.000 0.421 26 M N 2.441 122.130 119.600 0.149 0.000 2.069 26 M HA 0.299 4.764 4.480 -0.024 0.000 0.349 26 M C -1.485 174.945 176.300 0.217 0.000 1.194 26 M CA -0.196 55.200 55.300 0.160 0.000 1.081 26 M CB 0.189 32.842 32.600 0.088 0.000 1.500 26 M HN 0.344 nan 8.290 nan 0.000 0.438 27 Y N 4.912 125.312 120.300 0.166 0.000 2.328 27 Y HA 0.413 4.949 4.550 -0.024 0.000 0.333 27 Y C -0.056 175.940 175.900 0.160 0.000 0.958 27 Y CA -0.654 57.559 58.100 0.187 0.000 1.167 27 Y CB 0.832 39.520 38.460 0.381 0.000 1.151 27 Y HN 0.805 nan 8.280 nan 0.000 0.470 28 K N 4.950 125.103 120.400 -0.413 0.000 3.148 28 K HA -0.222 4.084 4.320 -0.024 0.000 0.267 28 K C 0.851 177.383 176.600 -0.114 0.000 0.996 28 K CA 0.920 57.002 56.287 -0.342 0.000 0.737 28 K CB -1.590 30.599 32.500 -0.517 0.000 1.308 28 K HN 1.347 nan 8.250 nan 0.000 0.470 29 G N -0.348 108.426 108.800 -0.043 0.000 2.168 29 G HA2 -0.346 3.600 3.960 -0.024 0.000 0.263 29 G HA3 -0.346 3.600 3.960 -0.024 0.000 0.263 29 G C -0.150 174.770 174.900 0.033 0.000 0.977 29 G CA 0.744 45.844 45.100 0.000 0.000 0.659 29 G HN 0.420 nan 8.290 nan 0.000 0.533 30 Q N -0.043 119.798 119.800 0.068 0.000 2.337 30 Q HA 0.386 4.712 4.340 -0.024 0.000 0.270 30 Q C -2.827 173.260 176.000 0.145 0.000 1.043 30 Q CA -1.920 53.941 55.803 0.097 0.000 0.794 30 Q CB 2.866 31.665 28.738 0.101 0.000 1.281 30 Q HN 0.116 nan 8.270 nan 0.000 0.446 31 P HA 0.152 nan 4.420 nan 0.000 0.271 31 P C -0.838 176.542 177.300 0.133 0.000 1.233 31 P CA 0.539 63.712 63.100 0.122 0.000 0.764 31 P CB 0.502 32.249 31.700 0.079 0.000 0.825 32 M N 1.396 121.108 119.600 0.187 0.000 2.550 32 M HA 0.346 4.811 4.480 -0.024 0.000 0.292 32 M C -0.335 176.052 176.300 0.145 0.000 1.221 32 M CA -0.482 54.895 55.300 0.128 0.000 0.873 32 M CB 2.575 35.240 32.600 0.109 0.000 1.727 32 M HN 0.042 nan 8.290 nan 0.000 0.459 33 T N 1.803 116.367 114.554 0.017 0.000 2.767 33 T HA 0.603 4.939 4.350 -0.024 0.000 0.288 33 T C -1.153 173.517 174.700 -0.051 0.000 0.963 33 T CA -0.070 62.056 62.100 0.044 0.000 1.019 33 T CB 0.235 69.105 68.868 0.004 0.000 0.923 33 T HN 0.235 nan 8.240 nan 0.000 0.468 34 F N 2.234 122.178 119.950 -0.009 0.000 2.469 34 F HA 0.651 5.163 4.527 -0.025 0.000 0.332 34 F C 0.386 176.162 175.800 -0.040 0.000 1.103 34 F CA -1.114 56.865 58.000 -0.035 0.000 0.979 34 F CB 1.713 40.671 39.000 -0.071 0.000 1.137 34 F HN 0.263 nan 8.300 nan 0.000 0.463 35 R N 3.566 124.128 120.500 0.104 0.000 2.437 35 R HA 0.534 4.860 4.340 -0.024 0.000 0.310 35 R C -1.570 174.751 176.300 0.035 0.000 0.955 35 R CA -0.510 55.616 56.100 0.044 0.000 0.851 35 R CB 0.721 31.017 30.300 -0.008 0.000 1.161 35 R HN 0.711 nan 8.270 nan 0.000 0.446 36 L N 5.651 126.887 121.223 0.023 0.000 2.462 36 L HA 0.153 4.479 4.340 -0.024 0.000 0.272 36 L C 0.329 177.179 176.870 -0.033 0.000 1.166 36 L CA -0.077 54.757 54.840 -0.010 0.000 0.880 36 L CB 0.246 42.311 42.059 0.011 0.000 1.142 36 L HN 0.523 nan 8.230 nan 0.000 0.473 37 L N 5.104 126.245 121.223 -0.137 0.000 2.461 37 L HA 0.026 4.352 4.340 -0.024 0.000 0.272 37 L C 1.088 177.956 176.870 -0.003 0.000 1.197 37 L CA -0.099 54.646 54.840 -0.158 0.000 0.836 37 L CB 0.429 42.169 42.059 -0.531 0.000 1.105 37 L HN 0.651 nan 8.230 nan 0.000 0.477 38 L N 1.266 122.521 121.223 0.053 0.000 4.555 38 L HA -0.231 4.095 4.340 -0.024 0.000 0.431 38 L C -0.183 176.742 176.870 0.092 0.000 1.136 38 L CA 0.360 55.255 54.840 0.092 0.000 0.972 38 L CB -2.118 40.034 42.059 0.156 0.000 1.999 38 L HN 0.550 nan 8.230 nan 0.000 0.900 39 V N -4.957 115.021 119.914 0.107 0.000 3.130 39 V HA 0.955 5.060 4.120 -0.024 0.000 0.310 39 V C -0.928 175.246 176.094 0.134 0.000 1.158 39 V CA -0.592 61.763 62.300 0.091 0.000 1.029 39 V CB 2.758 34.618 31.823 0.063 0.000 1.057 39 V HN 0.095 nan 8.190 nan 0.000 0.436 40 D N 1.329 121.782 120.400 0.089 0.000 2.616 40 D HA 0.547 5.173 4.640 -0.024 0.000 0.238 40 D C -0.302 176.020 176.300 0.037 0.000 1.354 40 D CA 0.220 54.286 54.000 0.110 0.000 0.970 40 D CB 1.889 42.766 40.800 0.128 0.000 1.369 40 D HN 1.161 nan 8.370 nan 0.000 0.585 41 T N 1.241 115.818 114.554 0.038 0.000 2.922 41 T HA 0.748 5.084 4.350 -0.024 0.000 0.285 41 T C -2.366 172.345 174.700 0.018 0.000 1.005 41 T CA -1.747 60.357 62.100 0.008 0.000 1.061 41 T CB 1.496 70.377 68.868 0.022 0.000 1.007 41 T HN 0.065 nan 8.240 nan 0.000 0.502 42 P HA 0.235 nan 4.420 nan 0.000 0.272 42 P C 0.307 177.626 177.300 0.032 0.000 1.230 42 P CA -0.501 62.603 63.100 0.007 0.000 0.788 42 P CB 0.463 32.160 31.700 -0.004 0.000 0.949 51 N N 1.082 119.826 118.700 0.074 0.000 2.461 51 N HA 0.024 4.749 4.740 -0.024 0.000 0.188 51 N C -0.116 175.351 175.510 -0.071 0.000 1.134 51 N CA 0.360 53.407 53.050 -0.004 0.000 0.878 51 N CB 0.254 38.775 38.487 0.057 0.000 0.972 51 N HN 0.464 nan 8.380 nan 0.000 0.456 52 E N 0.796 120.946 120.200 -0.084 0.000 2.243 52 E HA 0.246 4.582 4.350 -0.024 0.000 0.260 52 E C -0.785 175.731 176.600 -0.140 0.000 0.985 52 E CA -0.937 55.411 56.400 -0.086 0.000 0.858 52 E CB 1.750 31.425 29.700 -0.042 0.000 1.210 52 E HN -0.027 nan 8.360 nan 0.000 0.411 53 K N 0.975 121.293 120.400 -0.137 0.000 2.472 53 K HA -0.086 4.220 4.320 -0.024 0.000 0.280 53 K C -0.827 175.687 176.600 -0.144 0.000 1.028 53 K CA 0.554 56.700 56.287 -0.236 0.000 1.045 53 K CB 0.013 32.391 32.500 -0.203 0.000 0.902 53 K HN 0.551 nan 8.250 nan 0.000 0.478 54 Y N 0.217 120.428 120.300 -0.148 0.000 4.929 54 Y HA -0.281 4.257 4.550 -0.019 0.000 0.253 54 Y C 1.339 177.157 175.900 -0.137 0.000 0.946 54 Y CA 0.943 58.957 58.100 -0.143 0.000 1.905 54 Y CB -2.031 36.334 38.460 -0.158 0.000 1.400 54 Y HN 0.912 nan 8.280 nan 0.000 0.531 55 G N -0.191 108.559 108.800 -0.083 0.000 2.433 55 G HA2 -0.157 3.788 3.960 -0.024 0.000 0.216 55 G HA3 -0.157 3.788 3.960 -0.024 0.000 0.216 55 G C -0.525 174.308 174.900 -0.111 0.000 1.186 55 G CA 1.527 46.577 45.100 -0.083 0.000 0.779 55 G HN 0.386 nan 8.290 nan 0.000 0.543 56 P HA -0.006 nan 4.420 nan 0.000 0.217 56 P C 1.475 178.775 177.300 0.001 0.000 1.150 56 P CA 1.216 64.130 63.100 -0.310 0.000 0.832 56 P CB 0.108 31.498 31.700 -0.516 0.000 0.787 57 E N -0.331 119.870 120.200 0.001 0.000 2.051 57 E HA -0.127 4.208 4.350 -0.024 0.000 0.192 57 E C 2.143 178.822 176.600 0.133 0.000 0.991 57 E CA 1.567 58.021 56.400 0.090 0.000 0.799 57 E CB -1.232 28.550 29.700 0.137 0.000 0.748 57 E HN 0.108 nan 8.360 nan 0.000 0.449 58 A N 0.273 123.152 122.820 0.097 0.000 1.902 58 A HA -0.175 4.130 4.320 -0.024 0.000 0.217 58 A C 2.346 180.031 177.584 0.168 0.000 1.181 58 A CA 1.799 53.893 52.037 0.094 0.000 0.623 58 A CB -0.639 18.384 19.000 0.039 0.000 0.818 58 A HN 0.193 nan 8.150 nan 0.000 0.443 59 S N -0.132 115.674 115.700 0.177 0.000 2.356 59 S HA -0.064 4.392 4.470 -0.024 0.000 0.223 59 S C 2.335 177.042 174.600 0.179 0.000 1.032 59 S CA 1.262 59.582 58.200 0.200 0.000 1.005 59 S CB -0.492 62.895 63.200 0.311 0.000 0.867 59 S HN 0.802 nan 8.310 nan 0.000 0.449 60 A N 0.730 123.661 122.820 0.186 0.000 1.902 60 A HA -0.072 4.233 4.320 -0.024 0.000 0.217 60 A C 1.899 179.566 177.584 0.139 0.000 1.181 60 A CA 1.377 53.501 52.037 0.144 0.000 0.623 60 A CB -0.851 18.229 19.000 0.133 0.000 0.818 60 A HN 0.502 nan 8.150 nan 0.000 0.443 61 F N 1.116 121.091 119.950 0.041 0.000 2.075 61 F HA -0.179 4.334 4.527 -0.023 0.000 0.297 61 F C 2.581 178.392 175.800 0.019 0.000 1.113 61 F CA 2.437 60.453 58.000 0.026 0.000 1.218 61 F CB -0.536 38.478 39.000 0.022 0.000 0.984 61 F HN 0.205 nan 8.300 nan 0.000 0.472 62 T N 0.437 115.166 114.554 0.290 0.000 2.746 62 T HA -0.238 4.097 4.350 -0.024 0.000 0.267 62 T C 1.965 176.685 174.700 0.034 0.000 1.039 62 T CA 1.686 63.881 62.100 0.159 0.000 1.142 62 T CB -0.346 68.618 68.868 0.161 0.000 0.866 62 T HN 0.228 nan 8.240 nan 0.000 0.444 63 K N 0.936 121.361 120.400 0.042 0.000 2.032 63 K HA -0.157 4.148 4.320 -0.024 0.000 0.209 63 K C 2.407 178.989 176.600 -0.030 0.000 1.048 63 K CA 1.246 57.540 56.287 0.012 0.000 0.927 63 K CB -0.018 32.500 32.500 0.029 0.000 0.712 63 K HN 0.026 nan 8.250 nan 0.000 0.441 64 K N 0.609 120.973 120.400 -0.061 0.000 2.026 64 K HA -0.175 4.131 4.320 -0.024 0.000 0.208 64 K C 2.159 178.676 176.600 -0.137 0.000 1.048 64 K CA 1.765 57.991 56.287 -0.102 0.000 0.929 64 K CB -0.266 32.148 32.500 -0.144 0.000 0.713 64 K HN 0.314 nan 8.250 nan 0.000 0.439 65 M N 0.926 120.403 119.600 -0.205 0.000 2.117 65 M HA -0.182 4.283 4.480 -0.024 0.000 0.262 65 M C 2.023 178.267 176.300 -0.094 0.000 1.065 65 M CA 1.691 56.877 55.300 -0.190 0.000 1.114 65 M CB 0.049 32.501 32.600 -0.248 0.000 1.361 65 M HN 0.027 nan 8.290 nan 0.000 0.408 66 V N -2.790 117.087 119.914 -0.062 0.000 2.535 66 V HA -0.080 4.026 4.120 -0.024 0.000 0.246 66 V C 1.639 177.714 176.094 -0.033 0.000 1.045 66 V CA 1.599 63.876 62.300 -0.038 0.000 1.058 66 V CB -1.057 30.751 31.823 -0.025 0.000 0.689 66 V HN 0.490 nan 8.190 nan 0.000 0.461 67 E N 1.091 121.271 120.200 -0.034 0.000 2.107 67 E HA -0.106 4.230 4.350 -0.024 0.000 0.191 67 E C 1.708 178.291 176.600 -0.029 0.000 0.982 67 E CA 1.255 57.639 56.400 -0.026 0.000 0.809 67 E CB -0.174 29.513 29.700 -0.023 0.000 0.756 67 E HN 0.608 nan 8.360 nan 0.000 0.459 68 N N 0.514 119.189 118.700 -0.041 0.000 2.412 68 N HA 0.042 4.767 4.740 -0.024 0.000 0.184 68 N C 0.025 175.515 175.510 -0.033 0.000 1.101 68 N CA 0.152 53.179 53.050 -0.038 0.000 0.881 68 N CB 0.293 38.749 38.487 -0.051 0.000 0.969 68 N HN 0.009 nan 8.380 nan 0.000 0.459 69 A N 1.007 123.808 122.820 -0.032 0.000 2.407 69 A HA 0.143 4.448 4.320 -0.024 0.000 0.248 69 A C 1.157 178.732 177.584 -0.014 0.000 1.082 69 A CA -0.104 51.919 52.037 -0.022 0.000 0.785 69 A CB 0.731 19.720 19.000 -0.019 0.000 1.020 69 A HN 0.109 nan 8.150 nan 0.000 0.489 70 K N 0.719 121.114 120.400 -0.009 0.000 2.098 70 K HA 0.027 4.332 4.320 -0.024 0.000 0.203 70 K C -0.024 176.574 176.600 -0.003 0.000 1.051 70 K CA 1.018 57.301 56.287 -0.006 0.000 0.957 70 K CB 0.031 32.528 32.500 -0.005 0.000 0.738 70 K HN 0.623 nan 8.250 nan 0.000 0.447 71 K N 1.052 121.452 120.400 -0.000 0.000 2.397 71 K HA 0.392 4.697 4.320 -0.024 0.000 0.253 71 K C -1.018 175.587 176.600 0.008 0.000 0.932 71 K CA -0.530 55.759 56.287 0.003 0.000 0.795 71 K CB 2.241 34.744 32.500 0.004 0.000 1.159 71 K HN -0.118 nan 8.250 nan 0.000 0.424 72 I N 2.710 123.281 120.570 0.003 0.000 2.433 72 I HA 0.347 4.502 4.170 -0.024 0.000 0.292 72 I C -0.325 175.791 176.117 -0.001 0.000 1.001 72 I CA -0.550 60.749 61.300 -0.002 0.000 1.119 72 I CB 1.792 39.776 38.000 -0.028 0.000 1.289 72 I HN 0.677 nan 8.210 nan 0.000 0.438 73 E N 4.405 124.619 120.200 0.023 0.000 2.343 73 E HA 0.642 4.978 4.350 -0.024 0.000 0.270 73 E C -1.117 175.486 176.600 0.004 0.000 0.895 73 E CA -0.835 55.576 56.400 0.019 0.000 0.767 73 E CB 3.360 33.074 29.700 0.024 0.000 1.248 73 E HN 0.420 nan 8.360 nan 0.000 0.440 74 V N -1.146 118.709 119.914 -0.099 0.000 2.628 74 V HA 0.619 4.725 4.120 -0.024 0.000 0.306 74 V C -0.545 175.430 176.094 -0.197 0.000 1.045 74 V CA -0.696 61.446 62.300 -0.264 0.000 0.905 74 V CB 1.767 33.182 31.823 -0.680 0.000 0.997 74 V HN 0.800 nan 8.190 nan 0.000 0.436 75 E N 3.229 123.357 120.200 -0.120 0.000 2.279 75 E HA 0.467 4.803 4.350 -0.024 0.000 0.252 75 E C -1.467 175.131 176.600 -0.004 0.000 0.894 75 E CA -0.628 55.780 56.400 0.014 0.000 0.785 75 E CB 1.171 31.083 29.700 0.354 0.000 1.237 75 E HN 0.690 nan 8.360 nan 0.000 0.418 76 F N 2.111 122.095 119.950 0.057 0.000 2.450 76 F HA 0.121 4.634 4.527 -0.024 0.000 0.339 76 F C 1.429 177.305 175.800 0.128 0.000 1.146 76 F CA 0.072 58.105 58.000 0.056 0.000 1.267 76 F CB 0.561 39.577 39.000 0.027 0.000 1.178 76 F HN 0.471 nan 8.300 nan 0.000 0.585 77 D N 0.754 121.337 120.400 0.305 0.000 2.469 77 D HA 0.149 4.775 4.640 -0.024 0.000 0.278 77 D C 0.762 177.183 176.300 0.202 0.000 1.231 77 D CA -0.196 53.963 54.000 0.265 0.000 1.075 77 D CB 0.854 41.786 40.800 0.221 0.000 1.121 77 D HN 0.431 nan 8.370 nan 0.000 0.571 78 K N -0.606 119.883 120.400 0.148 0.000 2.418 78 K HA 0.162 4.467 4.320 -0.024 0.000 0.195 78 K C 1.045 177.695 176.600 0.083 0.000 1.035 78 K CA 0.048 56.402 56.287 0.110 0.000 1.003 78 K CB 0.399 32.951 32.500 0.086 0.000 0.793 78 K HN 0.277 nan 8.250 nan 0.000 0.494 79 G N 0.592 109.444 108.800 0.085 0.000 2.849 79 G HA2 0.099 4.045 3.960 -0.024 0.000 0.174 79 G HA3 0.099 4.045 3.960 -0.024 0.000 0.174 79 G C -0.834 174.089 174.900 0.038 0.000 1.370 79 G CA -0.614 44.520 45.100 0.057 0.000 1.040 79 G HN 0.073 nan 8.290 nan 0.000 0.582 80 Q N -0.198 119.615 119.800 0.021 0.000 2.283 80 Q HA 0.096 4.422 4.340 -0.024 0.000 0.301 80 Q C 0.886 176.891 176.000 0.008 0.000 1.063 80 Q CA 0.447 56.246 55.803 -0.007 0.000 0.952 80 Q CB 1.066 29.791 28.738 -0.022 0.000 1.166 80 Q HN 0.399 nan 8.270 nan 0.000 0.381 81 R N 0.629 121.100 120.500 -0.048 0.000 2.334 81 R HA 0.043 4.369 4.340 -0.024 0.000 0.216 81 R C 0.304 176.600 176.300 -0.007 0.000 0.905 81 R CA 0.558 56.631 56.100 -0.044 0.000 1.064 81 R CB 0.510 30.553 30.300 -0.429 0.000 1.046 81 R HN 0.699 nan 8.270 nan 0.000 0.508 82 T N -1.432 113.094 114.554 -0.047 0.000 2.916 82 T HA 0.271 4.606 4.350 -0.024 0.000 0.305 82 T C -0.874 173.794 174.700 -0.053 0.000 1.119 82 T CA -1.217 60.844 62.100 -0.064 0.000 1.008 82 T CB 2.392 71.205 68.868 -0.091 0.000 1.129 82 T HN -0.004 nan 8.240 nan 0.000 0.480 83 D N 0.736 121.109 120.400 -0.045 0.000 2.506 83 D HA 0.257 4.882 4.640 -0.024 0.000 0.272 83 D C 1.374 177.619 176.300 -0.093 0.000 1.214 83 D CA -0.999 52.974 54.000 -0.045 0.000 1.067 83 D CB 0.775 41.582 40.800 0.012 0.000 1.117 83 D HN 0.768 nan 8.370 nan 0.000 0.578 84 K N -0.897 119.392 120.400 -0.185 0.000 2.360 84 K HA -0.174 4.132 4.320 -0.024 0.000 0.201 84 K C 0.955 177.325 176.600 -0.383 0.000 1.046 84 K CA 1.099 57.194 56.287 -0.320 0.000 0.945 84 K CB -0.569 31.664 32.500 -0.445 0.000 0.750 84 K HN 0.441 nan 8.250 nan 0.000 0.464 85 Y N 0.691 120.953 120.300 -0.063 0.000 2.466 85 Y HA 0.209 4.745 4.550 -0.023 0.000 0.272 85 Y C 1.431 177.294 175.900 -0.062 0.000 1.169 85 Y CA 0.224 58.290 58.100 -0.057 0.000 1.285 85 Y CB 0.737 39.163 38.460 -0.056 0.000 1.078 85 Y HN 0.365 nan 8.280 nan 0.000 0.523 86 G N 0.861 109.671 108.800 0.018 0.000 2.143 86 G HA2 -0.289 3.656 3.960 -0.024 0.000 0.249 86 G HA3 -0.289 3.656 3.960 -0.024 0.000 0.249 86 G C 0.194 175.058 174.900 -0.059 0.000 0.981 86 G CA -0.427 44.658 45.100 -0.024 0.000 0.665 86 G HN 0.330 nan 8.290 nan 0.000 0.528 87 R N 0.488 120.961 120.500 -0.044 0.000 2.357 87 R HA 0.495 4.821 4.340 -0.024 0.000 0.296 87 R C 1.067 177.234 176.300 -0.220 0.000 1.052 87 R CA 0.069 56.094 56.100 -0.125 0.000 0.988 87 R CB 0.946 31.215 30.300 -0.052 0.000 1.025 87 R HN 0.276 nan 8.270 nan 0.000 0.469 88 G N 3.011 111.498 108.800 -0.521 0.000 2.398 88 G HA2 0.233 4.178 3.960 -0.024 0.000 0.246 88 G HA3 0.233 4.178 3.960 -0.024 0.000 0.246 88 G C -0.239 174.547 174.900 -0.191 0.000 1.289 88 G CA -0.526 44.217 45.100 -0.594 0.000 0.869 88 G HN 0.389 nan 8.290 nan 0.000 0.543 89 L N 2.003 123.257 121.223 0.051 0.000 2.294 89 L HA 0.674 4.999 4.340 -0.024 0.000 0.283 89 L C 0.403 177.293 176.870 0.034 0.000 1.015 89 L CA -0.389 54.481 54.840 0.050 0.000 0.831 89 L CB 1.134 43.216 42.059 0.039 0.000 1.217 89 L HN 0.721 nan 8.230 nan 0.000 0.420 90 A N 2.472 125.234 122.820 -0.097 0.000 2.581 90 A HA 0.733 5.039 4.320 -0.024 0.000 0.290 90 A C -1.965 175.409 177.584 -0.350 0.000 1.119 90 A CA -0.534 51.323 52.037 -0.300 0.000 0.670 90 A CB 0.998 19.707 19.000 -0.484 0.000 1.280 90 A HN 0.405 nan 8.150 nan 0.000 0.425 91 Y N 1.195 121.458 120.300 -0.061 0.000 2.327 91 Y HA 0.496 5.031 4.550 -0.025 0.000 0.336 91 Y C 0.547 176.317 175.900 -0.215 0.000 1.035 91 Y CA 0.085 58.121 58.100 -0.107 0.000 1.165 91 Y CB 1.158 39.623 38.460 0.009 0.000 1.181 91 Y HN 0.465 nan 8.280 nan 0.000 0.494 92 K N 3.501 123.797 120.400 -0.172 0.000 2.159 92 K HA 0.484 4.790 4.320 -0.024 0.000 0.266 92 K C -1.574 174.839 176.600 -0.311 0.000 0.975 92 K CA -0.756 55.421 56.287 -0.183 0.000 0.865 92 K CB 1.242 33.647 32.500 -0.158 0.000 1.087 92 K HN 0.537 nan 8.250 nan 0.000 0.446 93 Y N 0.232 120.502 120.300 -0.049 0.000 2.376 93 Y HA 0.458 4.995 4.550 -0.023 0.000 0.340 93 Y C -0.230 175.646 175.900 -0.040 0.000 0.965 93 Y CA -1.053 57.027 58.100 -0.033 0.000 1.078 93 Y CB 2.180 40.621 38.460 -0.032 0.000 1.193 93 Y HN 0.588 nan 8.280 nan 0.000 0.452 94 A N 2.618 125.494 122.820 0.095 0.000 2.277 94 A HA 0.511 4.816 4.320 -0.024 0.000 0.318 94 A C -0.447 177.167 177.584 0.050 0.000 1.339 94 A CA -0.654 51.408 52.037 0.041 0.000 0.875 94 A CB -0.011 18.986 19.000 -0.004 0.000 1.158 94 A HN 0.908 nan 8.150 nan 0.000 0.514 95 D N 1.991 122.417 120.400 0.043 0.000 2.708 95 D HA -0.211 4.415 4.640 -0.024 0.000 0.236 95 D C 1.206 177.532 176.300 0.045 0.000 1.146 95 D CA 2.528 56.546 54.000 0.029 0.000 0.662 95 D CB -1.231 39.576 40.800 0.011 0.000 1.059 95 D HN 1.864 nan 8.370 nan 0.000 0.428 96 G N -1.134 107.712 108.800 0.078 0.000 2.225 96 G HA2 -0.342 3.604 3.960 -0.024 0.000 0.254 96 G HA3 -0.342 3.604 3.960 -0.024 0.000 0.254 96 G C 0.254 175.273 174.900 0.199 0.000 0.988 96 G CA 0.538 45.687 45.100 0.082 0.000 0.625 96 G HN 0.321 nan 8.290 nan 0.000 0.527 97 K N 0.723 121.226 120.400 0.171 0.000 2.211 97 K HA 0.462 4.768 4.320 -0.024 0.000 0.275 97 K C 0.385 177.031 176.600 0.076 0.000 1.024 97 K CA -0.717 55.646 56.287 0.126 0.000 0.887 97 K CB 1.384 33.918 32.500 0.057 0.000 1.084 97 K HN 0.372 nan 8.250 nan 0.000 0.463 98 M N 4.344 123.914 119.600 -0.050 0.000 2.227 98 M HA -0.039 4.426 4.480 -0.024 0.000 0.349 98 M C 0.849 177.041 176.300 -0.181 0.000 1.443 98 M CA -0.022 55.029 55.300 -0.416 0.000 1.110 98 M CB 0.681 32.955 32.600 -0.543 0.000 1.773 98 M HN 0.348 nan 8.290 nan 0.000 0.463 99 V N 4.887 124.703 119.914 -0.163 0.000 2.343 99 V HA -0.287 3.818 4.120 -0.024 0.000 0.247 99 V C 1.632 177.731 176.094 0.008 0.000 1.051 99 V CA 2.140 64.431 62.300 -0.015 0.000 1.036 99 V CB -1.063 30.753 31.823 -0.011 0.000 0.654 99 V HN 0.835 nan 8.190 nan 0.000 0.451 100 N N 0.529 119.204 118.700 -0.042 0.000 2.069 100 N HA -0.223 4.502 4.740 -0.024 0.000 0.191 100 N C 1.881 177.393 175.510 0.003 0.000 1.031 100 N CA 1.811 54.867 53.050 0.010 0.000 0.852 100 N CB -0.360 38.175 38.487 0.081 0.000 1.018 100 N HN 0.652 nan 8.380 nan 0.000 0.423 101 E N 0.316 120.496 120.200 -0.033 0.000 2.072 101 E HA -0.100 4.235 4.350 -0.024 0.000 0.191 101 E C 1.874 178.469 176.600 -0.007 0.000 0.985 101 E CA 0.964 57.346 56.400 -0.029 0.000 0.801 101 E CB -0.103 29.557 29.700 -0.067 0.000 0.750 101 E HN 0.369 nan 8.360 nan 0.000 0.452 102 A N 1.202 124.040 122.820 0.031 0.000 1.883 102 A HA -0.191 4.115 4.320 -0.024 0.000 0.217 102 A C 2.215 179.766 177.584 -0.054 0.000 1.186 102 A CA 1.354 53.454 52.037 0.106 0.000 0.624 102 A CB -0.767 18.410 19.000 0.295 0.000 0.822 102 A HN 0.315 nan 8.150 nan 0.000 0.444 103 L N -0.676 120.487 121.223 -0.100 0.000 2.017 103 L HA -0.176 4.150 4.340 -0.024 0.000 0.208 103 L C 2.554 179.289 176.870 -0.225 0.000 1.073 103 L CA 1.249 55.899 54.840 -0.318 0.000 0.745 103 L CB -0.533 41.442 42.059 -0.140 0.000 0.894 103 L HN 0.261 nan 8.230 nan 0.000 0.432 104 V N -0.333 119.527 119.914 -0.089 0.000 2.358 104 V HA -0.254 3.851 4.120 -0.024 0.000 0.246 104 V C 2.624 178.712 176.094 -0.011 0.000 1.047 104 V CA 1.722 64.010 62.300 -0.021 0.000 1.035 104 V CB -0.597 31.237 31.823 0.018 0.000 0.658 104 V HN 0.402 nan 8.190 nan 0.000 0.452 105 R N 0.582 121.061 120.500 -0.036 0.000 2.152 105 R HA -0.158 4.168 4.340 -0.024 0.000 0.232 105 R C 2.041 178.318 176.300 -0.039 0.000 1.117 105 R CA 1.493 57.580 56.100 -0.021 0.000 0.981 105 R CB -0.500 29.795 30.300 -0.008 0.000 0.870 105 R HN 0.463 nan 8.270 nan 0.000 0.451 106 Q N -0.832 118.891 119.800 -0.128 0.000 2.403 106 Q HA 0.210 4.535 4.340 -0.024 0.000 0.203 106 Q C 0.464 176.363 176.000 -0.168 0.000 0.932 106 Q CA 0.835 56.530 55.803 -0.180 0.000 0.945 106 Q CB 0.355 28.829 28.738 -0.440 0.000 1.045 106 Q HN 0.503 nan 8.270 nan 0.000 0.511 107 G N 0.177 108.919 108.800 -0.096 0.000 2.198 107 G HA2 -0.259 3.687 3.960 -0.024 0.000 0.260 107 G HA3 -0.259 3.687 3.960 -0.024 0.000 0.260 107 G C 0.346 175.038 174.900 -0.346 0.000 1.025 107 G CA 0.620 45.658 45.100 -0.103 0.000 0.769 107 G HN 0.422 nan 8.290 nan 0.000 0.507 108 L N -0.749 120.286 121.223 -0.313 0.000 2.640 108 L HA 0.622 4.948 4.340 -0.024 0.000 0.230 108 L C 1.193 177.930 176.870 -0.223 0.000 1.123 108 L CA 0.697 55.351 54.840 -0.309 0.000 0.900 108 L CB 0.257 42.105 42.059 -0.352 0.000 1.146 108 L HN 0.595 nan 8.230 nan 0.000 0.484 109 A N -0.053 122.656 122.820 -0.185 0.000 2.574 109 A HA 0.650 4.955 4.320 -0.024 0.000 0.297 109 A C -1.133 176.426 177.584 -0.043 0.000 1.062 109 A CA -0.653 51.321 52.037 -0.104 0.000 0.686 109 A CB 1.536 20.501 19.000 -0.058 0.000 1.285 109 A HN -0.013 nan 8.150 nan 0.000 0.403 110 K N 0.625 121.014 120.400 -0.019 0.000 2.156 110 K HA 0.609 4.915 4.320 -0.024 0.000 0.250 110 K C -0.697 175.937 176.600 0.056 0.000 0.955 110 K CA -0.816 55.519 56.287 0.079 0.000 0.855 110 K CB 2.199 34.726 32.500 0.044 0.000 1.101 110 K HN 0.420 nan 8.250 nan 0.000 0.434 111 V N 2.119 122.078 119.914 0.075 0.000 2.572 111 V HA 0.347 4.453 4.120 -0.024 0.000 0.291 111 V C 0.066 176.141 176.094 -0.032 0.000 1.039 111 V CA 0.344 62.662 62.300 0.029 0.000 1.055 111 V CB 0.579 32.418 31.823 0.026 0.000 0.969 111 V HN 0.959 nan 8.190 nan 0.000 0.482 112 A N 3.744 126.523 122.820 -0.068 0.000 2.586 112 A HA 0.707 5.013 4.320 -0.024 0.000 0.290 112 A C -0.731 176.728 177.584 -0.208 0.000 1.086 112 A CA -0.712 51.183 52.037 -0.236 0.000 0.665 112 A CB 0.538 19.308 19.000 -0.383 0.000 1.279 112 A HN 0.962 nan 8.150 nan 0.000 0.423 113 Y N -1.619 118.539 120.300 -0.236 0.000 3.305 113 Y HA -0.188 4.347 4.550 -0.024 0.000 0.212 113 Y C 0.320 175.744 175.900 -0.793 0.000 1.248 113 Y CA 0.515 58.285 58.100 -0.549 0.000 1.359 113 Y CB -1.928 36.385 38.460 -0.245 0.000 1.407 113 Y HN 0.455 nan 8.280 nan 0.000 0.572 114 V N 1.259 120.888 119.914 -0.475 0.000 2.352 114 V HA 0.076 4.182 4.120 -0.024 0.000 0.253 114 V C 0.172 176.092 176.094 -0.290 0.000 1.083 114 V CA -0.026 62.108 62.300 -0.275 0.000 0.993 114 V CB -0.545 31.209 31.823 -0.115 0.000 1.111 114 V HN 0.222 nan 8.190 nan 0.000 0.490 115 Y N 3.658 124.013 120.300 0.091 0.000 2.331 115 Y HA 0.445 4.981 4.550 -0.023 0.000 0.338 115 Y C 0.839 176.775 175.900 0.060 0.000 0.992 115 Y CA -1.394 56.749 58.100 0.071 0.000 1.121 115 Y CB 1.329 39.831 38.460 0.070 0.000 1.184 115 Y HN 0.371 nan 8.280 nan 0.000 0.469 116 K N 1.812 122.334 120.400 0.205 0.000 2.484 116 K HA 0.134 4.440 4.320 -0.024 0.000 0.280 116 K C 0.991 177.663 176.600 0.119 0.000 1.013 116 K CA 1.043 57.406 56.287 0.127 0.000 1.029 116 K CB 0.396 32.953 32.500 0.095 0.000 0.902 116 K HN 1.097 nan 8.250 nan 0.000 0.481 117 G N 2.832 111.691 108.800 0.098 0.000 2.339 117 G HA2 -0.225 3.721 3.960 -0.024 0.000 0.209 117 G HA3 -0.225 3.721 3.960 -0.024 0.000 0.209 117 G C 0.360 175.321 174.900 0.101 0.000 1.015 117 G CA -0.332 44.820 45.100 0.086 0.000 0.635 117 G HN 0.527 nan 8.290 nan 0.000 0.499 118 N N 1.608 120.385 118.700 0.128 0.000 2.599 118 N HA 0.267 4.992 4.740 -0.024 0.000 0.309 118 N C 0.278 175.881 175.510 0.155 0.000 1.743 118 N CA 0.273 53.405 53.050 0.137 0.000 0.918 118 N CB 0.333 38.901 38.487 0.134 0.000 1.339 118 N HN 0.640 nan 8.380 nan 0.000 0.493 119 N N -1.581 117.203 118.700 0.140 0.000 2.377 119 N HA 0.073 4.799 4.740 -0.024 0.000 0.259 119 N C 0.580 176.147 175.510 0.095 0.000 1.332 119 N CA -0.228 52.903 53.050 0.136 0.000 0.877 119 N CB -0.199 38.344 38.487 0.094 0.000 1.299 119 N HN -0.248 nan 8.380 nan 0.000 0.501 120 T N 0.125 114.711 114.554 0.054 0.000 2.699 120 T HA -0.150 4.186 4.350 -0.024 0.000 0.268 120 T C 0.566 175.145 174.700 -0.201 0.000 1.036 120 T CA 1.443 63.465 62.100 -0.130 0.000 1.147 120 T CB -0.289 68.405 68.868 -0.291 0.000 0.862 120 T HN 0.451 nan 8.240 nan 0.000 0.446 121 H N 0.507 119.563 119.070 -0.023 0.000 2.537 121 H HA 0.301 4.842 4.556 -0.024 0.000 0.295 121 H C 1.825 177.154 175.328 0.002 0.000 1.054 121 H CA -0.153 55.832 56.048 -0.106 0.000 1.156 121 H CB -0.109 29.425 29.762 -0.380 0.000 1.468 121 H HN 0.568 nan 8.280 nan 0.000 0.551 122 E N 0.892 121.167 120.200 0.125 0.000 2.058 122 E HA -0.196 4.139 4.350 -0.024 0.000 0.194 122 E C 1.388 178.024 176.600 0.060 0.000 0.997 122 E CA 1.013 57.468 56.400 0.092 0.000 0.801 122 E CB 0.452 30.191 29.700 0.065 0.000 0.746 122 E HN 0.254 nan 8.360 nan 0.000 0.450 123 Q N 0.314 120.144 119.800 0.049 0.000 2.124 123 Q HA -0.158 4.168 4.340 -0.024 0.000 0.202 123 Q C 2.330 178.344 176.000 0.022 0.000 0.977 123 Q CA 0.802 56.622 55.803 0.028 0.000 0.850 123 Q CB -0.464 28.288 28.738 0.023 0.000 0.901 123 Q HN 0.318 nan 8.270 nan 0.000 0.429 124 L N 0.386 121.630 121.223 0.035 0.000 2.046 124 L HA -0.150 4.176 4.340 -0.024 0.000 0.208 124 L C 2.097 178.967 176.870 -0.000 0.000 1.077 124 L CA 1.521 56.366 54.840 0.007 0.000 0.747 124 L CB -0.538 41.511 42.059 -0.016 0.000 0.896 124 L HN 0.143 nan 8.230 nan 0.000 0.432 125 L N -1.137 120.100 121.223 0.022 0.000 2.109 125 L HA -0.138 4.188 4.340 -0.024 0.000 0.207 125 L C 2.727 179.604 176.870 0.011 0.000 1.086 125 L CA 1.041 55.895 54.840 0.024 0.000 0.760 125 L CB -0.559 41.537 42.059 0.062 0.000 0.910 125 L HN 0.216 nan 8.230 nan 0.000 0.437 126 R N 0.263 120.767 120.500 0.006 0.000 2.115 126 R HA -0.169 4.157 4.340 -0.024 0.000 0.230 126 R C 2.315 178.592 176.300 -0.038 0.000 1.111 126 R CA 1.068 57.157 56.100 -0.017 0.000 0.976 126 R CB -0.202 30.088 30.300 -0.018 0.000 0.870 126 R HN 0.305 nan 8.270 nan 0.000 0.445 127 K N 0.912 121.294 120.400 -0.029 0.000 2.057 127 K HA -0.098 4.208 4.320 -0.024 0.000 0.206 127 K C 2.015 178.588 176.600 -0.044 0.000 1.050 127 K CA 1.404 57.669 56.287 -0.038 0.000 0.935 127 K CB -0.066 32.419 32.500 -0.025 0.000 0.715 127 K HN 0.124 nan 8.250 nan 0.000 0.439 128 A N 1.397 124.199 122.820 -0.030 0.000 1.933 128 A HA -0.197 4.108 4.320 -0.024 0.000 0.218 128 A C 2.013 179.578 177.584 -0.033 0.000 1.175 128 A CA 1.710 53.732 52.037 -0.026 0.000 0.628 128 A CB -0.518 18.474 19.000 -0.014 0.000 0.814 128 A HN 0.608 nan 8.150 nan 0.000 0.444 129 E N -0.117 120.062 120.200 -0.035 0.000 2.072 129 E HA -0.107 4.229 4.350 -0.024 0.000 0.191 129 E C 2.151 178.622 176.600 -0.214 0.000 0.985 129 E CA 0.950 57.316 56.400 -0.056 0.000 0.801 129 E CB -0.253 29.431 29.700 -0.028 0.000 0.750 129 E HN 0.527 nan 8.360 nan 0.000 0.452 130 A N 0.732 123.439 122.820 -0.188 0.000 1.908 130 A HA -0.263 4.043 4.320 -0.024 0.000 0.218 130 A C 2.124 179.590 177.584 -0.196 0.000 1.181 130 A CA 1.849 53.754 52.037 -0.220 0.000 0.627 130 A CB -0.598 18.315 19.000 -0.146 0.000 0.818 130 A HN 0.281 nan 8.150 nan 0.000 0.445 131 Q N -0.376 119.348 119.800 -0.128 0.000 2.083 131 Q HA 0.060 4.386 4.340 -0.024 0.000 0.198 131 Q C 2.078 178.025 176.000 -0.089 0.000 0.969 131 Q CA 1.944 57.692 55.803 -0.091 0.000 0.838 131 Q CB -0.609 28.097 28.738 -0.054 0.000 0.900 131 Q HN 0.551 nan 8.270 nan 0.000 0.436 132 A N 0.442 123.214 122.820 -0.081 0.000 1.933 132 A HA -0.194 4.111 4.320 -0.024 0.000 0.218 132 A C 2.056 179.598 177.584 -0.069 0.000 1.175 132 A CA 1.725 53.760 52.037 -0.003 0.000 0.628 132 A CB -0.542 18.534 19.000 0.126 0.000 0.814 132 A HN 0.375 nan 8.150 nan 0.000 0.444 133 K N -0.144 120.007 120.400 -0.415 0.000 2.057 133 K HA -0.149 4.156 4.320 -0.024 0.000 0.206 133 K C 2.172 178.629 176.600 -0.239 0.000 1.050 133 K CA 1.650 57.568 56.287 -0.615 0.000 0.935 133 K CB -0.179 31.742 32.500 -0.966 0.000 0.715 133 K HN 0.425 nan 8.250 nan 0.000 0.439 134 K N 0.855 121.141 120.400 -0.190 0.000 2.097 134 K HA -0.156 4.150 4.320 -0.024 0.000 0.206 134 K C 1.094 177.659 176.600 -0.057 0.000 1.049 134 K CA 1.662 57.883 56.287 -0.109 0.000 0.933 134 K CB 0.122 32.565 32.500 -0.095 0.000 0.717 134 K HN 0.236 nan 8.250 nan 0.000 0.442 135 E N 0.486 120.661 120.200 -0.041 0.000 2.489 135 E HA -0.009 4.326 4.350 -0.024 0.000 0.193 135 E C -0.663 175.949 176.600 0.020 0.000 1.057 135 E CA 0.021 56.416 56.400 -0.008 0.000 0.866 135 E CB 0.261 29.960 29.700 -0.002 0.000 0.916 135 E HN 0.201 nan 8.360 nan 0.000 0.500 136 K N 0.879 121.302 120.400 0.037 0.000 3.148 136 K HA -0.204 4.101 4.320 -0.024 0.000 0.267 136 K C -0.516 176.137 176.600 0.088 0.000 0.996 136 K CA 0.341 56.681 56.287 0.090 0.000 0.737 136 K CB -1.903 30.631 32.500 0.056 0.000 1.308 136 K HN 0.256 nan 8.250 nan 0.000 0.470 137 L N 1.352 122.641 121.223 0.110 0.000 2.305 137 L HA 0.134 4.459 4.340 -0.024 0.000 0.281 137 L C 1.524 178.324 176.870 -0.116 0.000 1.085 137 L CA -0.354 54.501 54.840 0.024 0.000 0.813 137 L CB 0.576 42.651 42.059 0.028 0.000 1.157 137 L HN 0.346 nan 8.230 nan 0.000 0.436 138 N N 2.436 120.993 118.700 -0.239 0.000 1.691 138 N HA -0.378 4.348 4.740 -0.024 0.000 0.146 138 N C 1.282 176.146 175.510 -1.078 0.000 0.436 138 N CA 2.533 55.163 53.050 -0.701 0.000 1.237 138 N CB -0.680 37.350 38.487 -0.761 0.000 1.356 138 N HN 0.594 nan 8.380 nan 0.000 0.422 139 I N 0.030 119.853 120.570 -1.246 0.000 2.315 139 I HA -0.232 3.924 4.170 -0.024 0.000 0.251 139 I C 1.770 177.436 176.117 -0.752 0.000 1.125 139 I CA 1.729 62.398 61.300 -1.051 0.000 1.392 139 I CB -0.376 36.925 38.000 -1.164 0.000 1.065 139 I HN 0.408 nan 8.210 nan 0.000 0.424 140 W N 0.903 122.071 121.300 -0.220 0.000 3.353 140 W HA 0.112 4.760 4.660 -0.020 0.000 0.304 140 W C 1.716 178.184 176.519 -0.084 0.000 1.273 140 W CA -0.400 56.873 57.345 -0.121 0.000 1.773 140 W CB -0.305 29.090 29.460 -0.109 0.000 1.095 140 W HN 0.021 nan 8.180 nan 0.000 0.676 141 S N 0.000 115.726 115.700 0.043 0.000 2.498 141 S HA 0.000 4.456 4.470 -0.024 0.000 0.327 141 S CA 0.000 58.237 58.200 0.062 0.000 1.107 141 S CB 0.000 63.230 63.200 0.050 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517