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 2c0l_1_B DATA FIRST_RESID 22 DATA SEQUENCE SASDGFKANL VFKEIEKKLE EEGEQFVKKI GGIFAFKVKD GPGGKEATWV DATA SEQUENCE VDVKNGKGSV LPNSDKKADC TITMADSDFL ALMTGKMNPQ SAFFQGKLKI DATA SEQUENCE TGNMGLAMKL QNLQLQPGNA KL 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 22 S HA 0.000 nan 4.470 nan 0.000 0.327 22 S C 0.000 174.595 174.600 -0.009 0.000 1.055 22 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 22 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 23 A N 2.925 125.718 122.820 -0.045 0.000 1.771 23 A HA -0.305 4.015 4.320 -0.000 0.000 0.290 23 A C 2.384 179.909 177.584 -0.097 0.000 3.024 23 A CA 3.760 55.747 52.037 -0.084 0.000 0.911 23 A CB -2.451 16.400 19.000 -0.248 0.000 0.802 23 A HN 1.817 nan 8.150 nan 0.000 0.514 24 S N 0.425 115.967 115.700 -0.264 0.000 2.380 24 S HA -0.161 4.309 4.470 -0.000 0.000 0.229 24 S C 0.581 175.342 174.600 0.269 0.000 1.050 24 S CA 1.201 59.332 58.200 -0.115 0.000 1.100 24 S CB -0.940 62.233 63.200 -0.045 0.000 0.984 24 S HN 0.730 nan 8.310 nan 0.000 0.434 25 D N 0.863 121.381 120.400 0.197 0.000 2.583 25 D HA 0.345 4.985 4.640 -0.000 0.000 0.232 25 D C 1.297 177.769 176.300 0.287 0.000 1.128 25 D CA 1.364 55.492 54.000 0.214 0.000 0.859 25 D CB 0.146 41.022 40.800 0.125 0.000 1.169 25 D HN 0.441 nan 8.370 nan 0.000 0.481 26 G N 1.480 110.429 108.800 0.248 0.000 2.399 26 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.216 26 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.216 26 G C 0.267 175.285 174.900 0.196 0.000 1.096 26 G CA -0.477 44.734 45.100 0.185 0.000 0.650 26 G HN 0.397 nan 8.290 nan 0.000 0.512 27 F N 2.411 122.448 119.950 0.145 0.000 2.563 27 F HA 0.438 4.965 4.527 -0.000 0.000 0.363 27 F C 1.879 177.743 175.800 0.107 0.000 1.123 27 F CA 0.117 58.212 58.000 0.159 0.000 1.307 27 F CB 0.811 39.989 39.000 0.296 0.000 1.115 27 F HN -0.105 nan 8.300 nan 0.000 0.592 28 K N 2.505 123.022 120.400 0.196 0.000 2.147 28 K HA -0.119 4.201 4.320 -0.000 0.000 0.205 28 K C 2.083 178.743 176.600 0.099 0.000 1.049 28 K CA 1.171 57.525 56.287 0.112 0.000 0.936 28 K CB -0.840 31.700 32.500 0.067 0.000 0.722 28 K HN 0.698 nan 8.250 nan 0.000 0.446 29 A N 1.851 124.764 122.820 0.154 0.000 1.978 29 A HA -0.241 4.078 4.320 -0.000 0.000 0.220 29 A C 2.114 179.558 177.584 -0.233 0.000 1.170 29 A CA 1.983 53.976 52.037 -0.075 0.000 0.636 29 A CB -0.687 18.112 19.000 -0.335 0.000 0.810 29 A HN 0.399 nan 8.150 nan 0.000 0.448 30 N N 0.161 118.892 118.700 0.051 0.000 2.166 30 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 30 N C 1.509 177.060 175.510 0.070 0.000 1.019 30 N CA 1.614 54.771 53.050 0.179 0.000 0.856 30 N CB -0.389 38.313 38.487 0.357 0.000 0.993 30 N HN 0.521 nan 8.380 nan 0.000 0.426 31 L N -0.708 120.526 121.223 0.019 0.000 2.046 31 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 31 L C 2.179 178.982 176.870 -0.112 0.000 1.077 31 L CA 0.750 55.576 54.840 -0.024 0.000 0.747 31 L CB -0.647 41.398 42.059 -0.024 0.000 0.896 31 L HN 0.057 nan 8.230 nan 0.000 0.432 32 V N -0.215 119.565 119.914 -0.223 0.000 2.295 32 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 32 V C 2.262 178.100 176.094 -0.426 0.000 1.049 32 V CA 2.043 64.109 62.300 -0.391 0.000 1.024 32 V CB -0.660 30.822 31.823 -0.568 0.000 0.648 32 V HN 0.241 nan 8.190 nan 0.000 0.447 33 F N -0.039 119.730 119.950 -0.302 0.000 2.293 33 F HA -0.089 4.438 4.527 -0.000 0.000 0.300 33 F C 2.426 178.133 175.800 -0.156 0.000 1.086 33 F CA 1.231 59.033 58.000 -0.329 0.000 1.375 33 F CB -0.272 38.361 39.000 -0.613 0.000 1.045 33 F HN 0.024 nan 8.300 nan 0.000 0.516 34 K N 0.097 120.530 120.400 0.054 0.000 2.097 34 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 34 K C 1.979 178.574 176.600 -0.008 0.000 1.050 34 K CA 1.095 57.408 56.287 0.043 0.000 0.938 34 K CB -0.124 32.402 32.500 0.044 0.000 0.718 34 K HN 0.172 nan 8.250 nan 0.000 0.442 35 E N 0.857 121.022 120.200 -0.058 0.000 2.072 35 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 35 E C 2.091 178.630 176.600 -0.102 0.000 0.985 35 E CA 0.768 57.119 56.400 -0.081 0.000 0.801 35 E CB -0.099 29.532 29.700 -0.116 0.000 0.750 35 E HN 0.209 nan 8.360 nan 0.000 0.452 36 I N 1.384 121.875 120.570 -0.132 0.000 2.099 36 I HA -0.276 3.894 4.170 -0.000 0.000 0.239 36 I C 2.529 178.590 176.117 -0.093 0.000 1.066 36 I CA 1.270 62.478 61.300 -0.154 0.000 1.324 36 I CB -1.369 36.559 38.000 -0.121 0.000 1.037 36 I HN 0.246 nan 8.210 nan 0.000 0.401 37 E N 1.237 121.427 120.200 -0.017 0.000 2.208 37 E HA -0.276 4.074 4.350 -0.000 0.000 0.202 37 E C 2.095 178.693 176.600 -0.003 0.000 1.014 37 E CA 1.710 58.118 56.400 0.013 0.000 0.819 37 E CB 0.100 29.831 29.700 0.051 0.000 0.735 37 E HN 0.491 nan 8.360 nan 0.000 0.469 38 K N 0.022 120.411 120.400 -0.018 0.000 2.076 38 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 38 K C 2.191 178.783 176.600 -0.014 0.000 1.051 38 K CA 0.783 57.064 56.287 -0.010 0.000 0.949 38 K CB -0.058 32.436 32.500 -0.010 0.000 0.726 38 K HN -0.035 nan 8.250 nan 0.000 0.443 39 K N 1.107 121.476 120.400 -0.052 0.000 2.504 39 K HA 0.029 4.349 4.320 -0.000 0.000 0.195 39 K C 1.653 178.229 176.600 -0.039 0.000 1.036 39 K CA 0.341 56.601 56.287 -0.045 0.000 0.984 39 K CB 0.219 32.648 32.500 -0.119 0.000 0.788 39 K HN 0.070 nan 8.250 nan 0.000 0.488 40 L N -0.286 120.901 121.223 -0.060 0.000 2.408 40 L HA 0.052 4.392 4.340 -0.000 0.000 0.215 40 L C 1.941 178.839 176.870 0.046 0.000 1.081 40 L CA 0.131 54.968 54.840 -0.004 0.000 0.840 40 L CB 0.009 42.050 42.059 -0.030 0.000 1.002 40 L HN 0.038 nan 8.230 nan 0.000 0.468 41 E N 0.690 120.909 120.200 0.032 0.000 2.268 41 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 41 E C 1.578 178.208 176.600 0.049 0.000 0.995 41 E CA 0.944 57.367 56.400 0.039 0.000 0.836 41 E CB 0.339 30.057 29.700 0.029 0.000 0.763 41 E HN 0.554 nan 8.360 nan 0.000 0.491 42 E N 0.164 120.400 120.200 0.060 0.000 2.052 42 E HA -0.017 4.333 4.350 -0.000 0.000 0.192 42 E C 0.518 177.178 176.600 0.100 0.000 0.958 42 E CA 0.459 56.902 56.400 0.072 0.000 0.835 42 E CB 0.204 29.948 29.700 0.075 0.000 0.811 42 E HN 0.045 nan 8.360 nan 0.000 0.462 43 E N -0.016 120.283 120.200 0.165 0.000 2.815 43 E HA 0.163 4.513 4.350 -0.000 0.000 0.211 43 E C 0.852 177.632 176.600 0.300 0.000 1.004 43 E CA -0.183 56.342 56.400 0.208 0.000 1.173 43 E CB 1.126 30.975 29.700 0.249 0.000 1.163 43 E HN 0.285 nan 8.360 nan 0.000 0.449 44 G N 1.271 110.193 108.800 0.204 0.000 2.440 44 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.218 44 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.218 44 G C 1.383 176.398 174.900 0.191 0.000 1.154 44 G CA 0.550 45.766 45.100 0.194 0.000 0.767 44 G HN 0.339 nan 8.290 nan 0.000 0.552 45 E N -0.327 119.951 120.200 0.130 0.000 2.338 45 E HA -0.115 4.235 4.350 -0.000 0.000 0.197 45 E C 2.466 179.116 176.600 0.082 0.000 1.007 45 E CA 0.696 57.152 56.400 0.093 0.000 0.849 45 E CB 0.074 29.811 29.700 0.061 0.000 0.774 45 E HN 0.470 nan 8.360 nan 0.000 0.506 46 Q N -0.805 119.047 119.800 0.086 0.000 2.089 46 Q HA -0.019 4.321 4.340 -0.000 0.000 0.195 46 Q C 1.539 177.507 176.000 -0.054 0.000 0.963 46 Q CA 1.180 56.968 55.803 -0.026 0.000 0.834 46 Q CB -0.098 28.562 28.738 -0.130 0.000 0.906 46 Q HN 0.278 nan 8.270 nan 0.000 0.452 47 F N -0.667 119.309 119.950 0.042 0.000 2.325 47 F HA -0.119 4.408 4.527 -0.000 0.000 0.299 47 F C 1.966 177.809 175.800 0.071 0.000 1.090 47 F CA 0.493 58.526 58.000 0.056 0.000 1.392 47 F CB -0.206 38.831 39.000 0.062 0.000 1.053 47 F HN -0.109 nan 8.300 nan 0.000 0.521 48 V N -0.002 120.054 119.914 0.236 0.000 2.515 48 V HA -0.236 3.884 4.120 -0.000 0.000 0.250 48 V C 2.350 178.505 176.094 0.102 0.000 1.058 48 V CA 1.479 63.874 62.300 0.159 0.000 1.064 48 V CB -0.497 31.401 31.823 0.125 0.000 0.675 48 V HN 0.243 nan 8.190 nan 0.000 0.461 49 K N 0.422 120.865 120.400 0.071 0.000 2.057 49 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 49 K C 2.167 178.786 176.600 0.032 0.000 1.050 49 K CA 1.211 57.519 56.287 0.036 0.000 0.935 49 K CB -0.193 32.312 32.500 0.009 0.000 0.715 49 K HN 0.459 nan 8.250 nan 0.000 0.439 50 K N 0.234 120.652 120.400 0.030 0.000 2.116 50 K HA 0.031 4.351 4.320 -0.000 0.000 0.203 50 K C 2.231 178.877 176.600 0.077 0.000 1.052 50 K CA 0.845 57.150 56.287 0.030 0.000 0.952 50 K CB 0.056 32.550 32.500 -0.009 0.000 0.729 50 K HN 0.044 nan 8.250 nan 0.000 0.446 51 I N -0.545 120.102 120.570 0.130 0.000 2.956 51 I HA 0.017 4.186 4.170 -0.000 0.000 0.233 51 I C 1.251 177.427 176.117 0.099 0.000 1.054 51 I CA 0.840 62.235 61.300 0.158 0.000 1.456 51 I CB -0.136 38.028 38.000 0.274 0.000 1.297 51 I HN 0.368 nan 8.210 nan 0.000 0.448 52 G N 0.948 109.807 108.800 0.099 0.000 2.149 52 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.235 52 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.235 52 G C 0.176 175.084 174.900 0.013 0.000 1.018 52 G CA 0.021 45.153 45.100 0.053 0.000 0.728 52 G HN 0.789 nan 8.290 nan 0.000 0.508 53 G N -1.373 107.429 108.800 0.004 0.000 2.798 53 G HA2 0.762 4.721 3.960 -0.000 0.000 0.286 53 G HA3 0.762 4.721 3.960 -0.000 0.000 0.286 53 G C -1.002 173.826 174.900 -0.121 0.000 1.389 53 G CA -0.944 44.086 45.100 -0.115 0.000 0.894 53 G HN 0.424 nan 8.290 nan 0.000 0.488 54 I N -0.064 120.369 120.570 -0.229 0.000 2.530 54 I HA 0.550 4.720 4.170 -0.000 0.000 0.297 54 I C -1.065 174.855 176.117 -0.329 0.000 1.011 54 I CA -1.219 60.004 61.300 -0.128 0.000 1.107 54 I CB 1.452 39.414 38.000 -0.063 0.000 1.285 54 I HN 0.259 nan 8.210 nan 0.000 0.436 55 F N 3.227 123.167 119.950 -0.017 0.000 2.495 55 F HA 0.731 5.258 4.527 -0.000 0.000 0.327 55 F C 0.379 176.011 175.800 -0.281 0.000 1.103 55 F CA -0.694 57.182 58.000 -0.207 0.000 0.949 55 F CB 2.029 40.911 39.000 -0.198 0.000 1.142 55 F HN 0.489 nan 8.300 nan 0.000 0.457 56 A N 3.340 125.997 122.820 -0.271 0.000 2.342 56 A HA 0.851 5.171 4.320 -0.000 0.000 0.323 56 A C -1.641 175.721 177.584 -0.371 0.000 1.125 56 A CA -0.462 51.467 52.037 -0.180 0.000 0.785 56 A CB 0.512 19.463 19.000 -0.082 0.000 1.221 56 A HN 0.593 nan 8.150 nan 0.000 0.463 57 F N 1.080 121.122 119.950 0.153 0.000 2.518 57 F HA 0.465 4.992 4.527 -0.000 0.000 0.323 57 F C 0.355 176.217 175.800 0.104 0.000 1.129 57 F CA -0.379 57.711 58.000 0.150 0.000 0.920 57 F CB 2.575 41.685 39.000 0.183 0.000 1.160 57 F HN 0.437 nan 8.300 nan 0.000 0.440 58 K N 3.443 123.983 120.400 0.233 0.000 2.478 58 K HA 0.463 4.782 4.320 -0.000 0.000 0.236 58 K C -1.180 175.525 176.600 0.176 0.000 1.021 58 K CA -0.521 55.861 56.287 0.158 0.000 1.010 58 K CB 1.740 34.300 32.500 0.101 0.000 1.331 58 K HN 0.356 nan 8.250 nan 0.000 0.470 59 V N 4.827 124.860 119.914 0.199 0.000 2.372 59 V HA 0.113 4.232 4.120 -0.000 0.000 0.261 59 V C 0.380 176.655 176.094 0.301 0.000 1.055 59 V CA -0.470 61.963 62.300 0.223 0.000 0.930 59 V CB 0.112 32.084 31.823 0.248 0.000 1.031 59 V HN 0.509 nan 8.190 nan 0.000 0.479 60 K N 2.320 122.860 120.400 0.235 0.000 2.148 60 K HA 0.331 4.651 4.320 -0.000 0.000 0.239 60 K C 0.301 177.015 176.600 0.190 0.000 1.018 60 K CA -0.644 55.766 56.287 0.205 0.000 0.923 60 K CB 0.422 33.002 32.500 0.134 0.000 1.117 60 K HN 0.659 nan 8.250 nan 0.000 0.477 61 D N -0.275 120.198 120.400 0.121 0.000 2.751 61 D HA -0.147 4.492 4.640 -0.000 0.000 0.233 61 D C 0.593 176.871 176.300 -0.036 0.000 1.149 61 D CA 1.397 55.425 54.000 0.046 0.000 0.682 61 D CB -1.560 39.267 40.800 0.046 0.000 1.068 61 D HN 0.747 nan 8.370 nan 0.000 0.429 62 G N -0.113 108.613 108.800 -0.124 0.000 2.489 62 G HA2 0.438 4.398 3.960 -0.000 0.000 0.271 62 G HA3 0.438 4.398 3.960 -0.000 0.000 0.271 62 G C -2.389 172.187 174.900 -0.541 0.000 1.427 62 G CA -0.870 43.807 45.100 -0.704 0.000 1.057 62 G HN 0.002 nan 8.290 nan 0.000 0.532 63 P HA 0.210 nan 4.420 nan 0.000 0.263 63 P C 0.688 177.887 177.300 -0.168 0.000 1.195 63 P CA 1.404 64.317 63.100 -0.311 0.000 0.762 63 P CB 0.786 32.332 31.700 -0.256 0.000 0.799 64 G N 3.147 111.890 108.800 -0.095 0.000 2.179 64 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.257 64 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.257 64 G C 0.900 175.784 174.900 -0.027 0.000 1.010 64 G CA 0.527 45.601 45.100 -0.043 0.000 0.736 64 G HN 1.041 nan 8.290 nan 0.000 0.513 65 G N -1.425 107.349 108.800 -0.043 0.000 2.162 65 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.260 65 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.260 65 G C 0.542 175.461 174.900 0.032 0.000 0.976 65 G CA 1.308 46.403 45.100 -0.008 0.000 0.655 65 G HN 0.962 nan 8.290 nan 0.000 0.533 66 K N 0.397 120.826 120.400 0.048 0.000 2.120 66 K HA 0.476 4.796 4.320 -0.000 0.000 0.245 66 K C 0.399 177.198 176.600 0.330 0.000 1.024 66 K CA 0.039 56.428 56.287 0.171 0.000 0.906 66 K CB 0.758 33.399 32.500 0.235 0.000 1.051 66 K HN 0.476 nan 8.250 nan 0.000 0.491 67 E N -0.044 120.344 120.200 0.314 0.000 2.238 67 E HA 0.557 4.907 4.350 -0.000 0.000 0.267 67 E C -1.791 174.840 176.600 0.052 0.000 0.887 67 E CA -0.892 55.673 56.400 0.275 0.000 0.769 67 E CB 1.872 31.652 29.700 0.133 0.000 1.187 67 E HN 0.599 nan 8.360 nan 0.000 0.416 68 A N 2.503 125.203 122.820 -0.201 0.000 2.479 68 A HA 0.748 5.068 4.320 -0.000 0.000 0.296 68 A C -0.901 176.454 177.584 -0.382 0.000 1.121 68 A CA -0.617 51.059 52.037 -0.602 0.000 0.743 68 A CB 2.288 20.446 19.000 -1.404 0.000 1.323 68 A HN 0.555 nan 8.150 nan 0.000 0.415 69 T N 0.995 115.179 114.554 -0.615 0.000 2.900 69 T HA 0.654 5.004 4.350 -0.000 0.000 0.295 69 T C -1.350 173.024 174.700 -0.543 0.000 1.044 69 T CA -0.207 61.705 62.100 -0.315 0.000 0.995 69 T CB 0.782 69.525 68.868 -0.208 0.000 1.072 69 T HN 0.541 nan 8.240 nan 0.000 0.473 70 W N 0.920 122.084 121.300 -0.227 0.000 3.062 70 W HA 0.674 5.334 4.660 -0.000 0.000 0.336 70 W C -1.445 175.043 176.519 -0.052 0.000 1.224 70 W CA -0.786 56.357 57.345 -0.337 0.000 1.159 70 W CB 1.898 30.738 29.460 -1.032 0.000 1.454 70 W HN 0.302 nan 8.180 nan 0.000 0.569 71 V N 2.050 122.082 119.914 0.197 0.000 2.569 71 V HA 0.225 4.345 4.120 -0.000 0.000 0.301 71 V C -0.428 175.825 176.094 0.266 0.000 1.044 71 V CA -0.741 61.694 62.300 0.226 0.000 0.874 71 V CB 1.864 33.746 31.823 0.098 0.000 1.002 71 V HN 0.268 nan 8.190 nan 0.000 0.424 72 V N 3.824 123.999 119.914 0.434 0.000 2.184 72 V HA 0.204 4.324 4.120 -0.000 0.000 0.262 72 V C 0.440 176.731 176.094 0.328 0.000 1.209 72 V CA -0.398 62.134 62.300 0.387 0.000 1.070 72 V CB 0.709 32.835 31.823 0.505 0.000 1.244 72 V HN 0.907 nan 8.190 nan 0.000 0.477 73 D N 2.922 123.444 120.400 0.203 0.000 2.402 73 D HA -0.036 4.604 4.640 -0.000 0.000 0.268 73 D C 0.151 176.547 176.300 0.161 0.000 1.294 73 D CA 0.719 54.808 54.000 0.148 0.000 0.945 73 D CB 1.510 42.366 40.800 0.093 0.000 1.112 73 D HN 0.327 nan 8.370 nan 0.000 0.517 74 V N 5.167 125.192 119.914 0.186 0.000 2.841 74 V HA 0.140 4.260 4.120 -0.000 0.000 0.363 74 V C 1.117 177.296 176.094 0.141 0.000 1.330 74 V CA -0.242 62.171 62.300 0.188 0.000 1.207 74 V CB 0.194 32.178 31.823 0.269 0.000 1.318 74 V HN 0.553 nan 8.190 nan 0.000 0.603 75 K N 0.486 120.940 120.400 0.091 0.000 2.399 75 K HA 0.292 4.612 4.320 -0.000 0.000 0.196 75 K C 0.204 176.835 176.600 0.051 0.000 1.117 75 K CA 0.107 56.427 56.287 0.056 0.000 0.965 75 K CB 0.502 33.015 32.500 0.021 0.000 0.983 75 K HN 0.455 nan 8.250 nan 0.000 0.531 76 N N 0.635 119.369 118.700 0.056 0.000 2.361 76 N HA 0.272 5.012 4.740 -0.000 0.000 0.302 76 N C 0.118 175.661 175.510 0.055 0.000 1.074 76 N CA 0.433 53.511 53.050 0.046 0.000 0.850 76 N CB 1.462 39.971 38.487 0.037 0.000 1.228 76 N HN 0.321 nan 8.380 nan 0.000 0.491 77 G N 2.103 110.931 108.800 0.047 0.000 2.632 77 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.322 77 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.322 77 G C 0.583 175.521 174.900 0.063 0.000 1.326 77 G CA 0.321 45.450 45.100 0.048 0.000 0.986 77 G HN 0.566 nan 8.290 nan 0.000 0.541 78 K N 2.424 122.861 120.400 0.062 0.000 2.525 78 K HA 0.301 4.621 4.320 -0.000 0.000 0.192 78 K C 1.374 178.024 176.600 0.084 0.000 1.029 78 K CA 1.179 57.510 56.287 0.075 0.000 1.029 78 K CB -0.726 31.811 32.500 0.063 0.000 0.814 78 K HN 2.020 nan 8.250 nan 0.000 0.503 79 G N 0.803 109.652 108.800 0.081 0.000 2.733 79 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.686 79 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.686 79 G C -0.702 174.243 174.900 0.075 0.000 1.373 79 G CA -0.524 44.630 45.100 0.090 0.000 0.838 79 G HN 0.144 nan 8.290 nan 0.000 0.588 80 S N -1.312 114.439 115.700 0.085 0.000 2.595 80 S HA 0.774 5.244 4.470 -0.000 0.000 0.281 80 S C -0.334 174.324 174.600 0.096 0.000 1.117 80 S CA -0.542 57.703 58.200 0.075 0.000 0.873 80 S CB 2.380 65.617 63.200 0.062 0.000 1.108 80 S HN 1.396 nan 8.310 nan 0.000 0.477 81 V N 2.625 122.591 119.914 0.087 0.000 2.376 81 V HA 0.427 4.546 4.120 -0.000 0.000 0.287 81 V C -0.962 175.182 176.094 0.082 0.000 1.015 81 V CA -0.458 61.905 62.300 0.105 0.000 0.834 81 V CB 0.821 32.714 31.823 0.118 0.000 1.001 81 V HN 0.697 nan 8.190 nan 0.000 0.428 82 L N 7.321 128.583 121.223 0.066 0.000 2.335 82 L HA 0.447 4.787 4.340 -0.000 0.000 0.268 82 L C -2.515 174.298 176.870 -0.096 0.000 1.037 82 L CA -1.620 53.219 54.840 -0.002 0.000 0.895 82 L CB 1.479 43.536 42.059 -0.003 0.000 1.266 82 L HN 0.395 nan 8.230 nan 0.000 0.439 83 P HA 0.096 nan 4.420 nan 0.000 0.272 83 P C -0.193 176.805 177.300 -0.504 0.000 1.223 83 P CA -0.216 62.551 63.100 -0.555 0.000 0.784 83 P CB 0.302 31.779 31.700 -0.373 0.000 0.923 84 N N -1.800 116.465 118.700 -0.724 0.000 2.693 84 N HA -0.208 4.532 4.740 -0.000 0.000 0.250 84 N C -0.473 174.865 175.510 -0.286 0.000 1.033 84 N CA 0.362 53.123 53.050 -0.481 0.000 0.747 84 N CB -1.139 37.115 38.487 -0.388 0.000 0.964 84 N HN 0.319 nan 8.380 nan 0.000 0.540 85 S N 1.094 116.647 115.700 -0.246 0.000 2.442 85 S HA 0.167 4.637 4.470 -0.000 0.000 0.297 85 S C -0.481 174.058 174.600 -0.102 0.000 1.131 85 S CA -0.989 57.127 58.200 -0.140 0.000 1.092 85 S CB 0.715 63.856 63.200 -0.099 0.000 0.998 85 S HN 0.249 nan 8.310 nan 0.000 0.478 86 D N 4.509 124.860 120.400 -0.081 0.000 2.524 86 D HA 0.238 4.878 4.640 -0.000 0.000 0.222 86 D C -0.332 175.942 176.300 -0.042 0.000 1.142 86 D CA -0.404 53.561 54.000 -0.059 0.000 0.973 86 D CB 0.340 41.107 40.800 -0.056 0.000 1.025 86 D HN 0.365 nan 8.370 nan 0.000 0.519 87 K N 2.279 122.659 120.400 -0.034 0.000 2.422 87 K HA 0.186 4.506 4.320 -0.000 0.000 0.251 87 K C 0.072 176.659 176.600 -0.021 0.000 0.933 87 K CA -0.906 55.367 56.287 -0.024 0.000 0.798 87 K CB 2.322 34.813 32.500 -0.016 0.000 1.238 87 K HN 0.219 nan 8.250 nan 0.000 0.428 88 K N 1.673 122.060 120.400 -0.023 0.000 2.561 88 K HA 0.215 4.535 4.320 -0.000 0.000 0.280 88 K C -0.605 175.975 176.600 -0.032 0.000 0.975 88 K CA 0.066 56.337 56.287 -0.027 0.000 1.024 88 K CB 0.505 32.990 32.500 -0.025 0.000 0.883 88 K HN 0.536 nan 8.250 nan 0.000 0.496 89 A N 2.024 124.816 122.820 -0.048 0.000 2.564 89 A HA 0.318 4.638 4.320 -0.000 0.000 0.288 89 A C -0.565 176.959 177.584 -0.099 0.000 1.164 89 A CA -0.832 51.162 52.037 -0.072 0.000 0.712 89 A CB 1.429 20.381 19.000 -0.081 0.000 1.303 89 A HN 0.743 nan 8.150 nan 0.000 0.418 90 D N -0.508 119.803 120.400 -0.149 0.000 2.301 90 D HA 0.145 4.785 4.640 -0.000 0.000 0.206 90 D C 0.692 176.883 176.300 -0.182 0.000 0.979 90 D CA 1.650 55.552 54.000 -0.163 0.000 0.874 90 D CB 0.060 40.741 40.800 -0.197 0.000 0.968 90 D HN 0.793 nan 8.370 nan 0.000 0.510 91 C N -1.397 117.766 119.300 -0.227 0.000 3.173 91 C HA 0.784 5.244 4.460 -0.000 0.000 0.310 91 C C -0.500 174.398 174.990 -0.153 0.000 1.306 91 C CA -0.656 58.253 59.018 -0.182 0.000 1.426 91 C CB 1.619 29.232 27.740 -0.212 0.000 1.800 91 C HN -0.022 nan 8.230 nan 0.000 0.470 92 T N 2.231 116.729 114.554 -0.093 0.000 2.863 92 T HA 0.709 5.059 4.350 -0.000 0.000 0.285 92 T C -0.770 173.913 174.700 -0.027 0.000 1.009 92 T CA -0.223 61.832 62.100 -0.074 0.000 0.989 92 T CB 1.106 69.953 68.868 -0.036 0.000 1.004 92 T HN 0.689 nan 8.240 nan 0.000 0.455 93 I N 2.241 122.795 120.570 -0.027 0.000 2.478 93 I HA 0.363 4.533 4.170 -0.000 0.000 0.287 93 I C -0.444 175.773 176.117 0.166 0.000 1.042 93 I CA -0.580 60.775 61.300 0.092 0.000 1.067 93 I CB 2.251 40.324 38.000 0.121 0.000 1.233 93 I HN 0.513 nan 8.210 nan 0.000 0.431 94 T N 7.585 122.245 114.554 0.178 0.000 2.809 94 T HA 0.713 5.063 4.350 -0.000 0.000 0.284 94 T C -0.406 174.411 174.700 0.194 0.000 0.992 94 T CA -0.491 61.711 62.100 0.171 0.000 0.957 94 T CB 1.074 70.015 68.868 0.121 0.000 0.942 94 T HN 0.402 nan 8.240 nan 0.000 0.439 95 M N 1.755 121.483 119.600 0.212 0.000 2.569 95 M HA 0.669 5.149 4.480 -0.000 0.000 0.279 95 M C -0.425 175.992 176.300 0.195 0.000 1.253 95 M CA -1.164 54.266 55.300 0.217 0.000 0.867 95 M CB 2.091 34.878 32.600 0.312 0.000 1.727 95 M HN 0.595 nan 8.290 nan 0.000 0.467 96 A N 0.662 123.583 122.820 0.167 0.000 2.445 96 A HA 0.152 4.472 4.320 -0.000 0.000 0.242 96 A C 0.611 178.306 177.584 0.184 0.000 1.075 96 A CA 0.116 52.242 52.037 0.149 0.000 0.777 96 A CB 0.110 19.172 19.000 0.102 0.000 1.013 96 A HN 0.984 nan 8.150 nan 0.000 0.493 97 D N 1.317 121.822 120.400 0.175 0.000 2.126 97 D HA -0.222 4.418 4.640 -0.000 0.000 0.190 97 D C 2.244 178.646 176.300 0.170 0.000 1.001 97 D CA 2.763 56.883 54.000 0.201 0.000 0.841 97 D CB -0.050 40.817 40.800 0.111 0.000 0.949 97 D HN 0.627 nan 8.370 nan 0.000 0.446 98 S N -0.552 115.206 115.700 0.096 0.000 2.402 98 S HA -0.150 4.320 4.470 -0.000 0.000 0.229 98 S C 1.664 176.304 174.600 0.067 0.000 1.021 98 S CA 1.253 59.490 58.200 0.062 0.000 0.974 98 S CB -0.299 62.919 63.200 0.029 0.000 0.800 98 S HN 0.197 nan 8.310 nan 0.000 0.484 99 D N 0.698 121.155 120.400 0.096 0.000 2.144 99 D HA 0.009 4.649 4.640 -0.000 0.000 0.200 99 D C 1.510 177.869 176.300 0.099 0.000 0.978 99 D CA 0.787 54.840 54.000 0.089 0.000 0.833 99 D CB -0.474 40.390 40.800 0.107 0.000 0.961 99 D HN 0.486 nan 8.370 nan 0.000 0.470 100 F N 1.419 121.373 119.950 0.006 0.000 2.134 100 F HA -0.164 4.363 4.527 -0.000 0.000 0.299 100 F C 2.076 177.806 175.800 -0.116 0.000 1.097 100 F CA 0.744 58.721 58.000 -0.039 0.000 1.264 100 F CB -0.248 38.731 39.000 -0.035 0.000 1.001 100 F HN -0.112 nan 8.300 nan 0.000 0.479 101 L N 0.797 121.988 121.223 -0.052 0.000 2.017 101 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 101 L C 2.503 179.254 176.870 -0.198 0.000 1.073 101 L CA 2.200 56.942 54.840 -0.164 0.000 0.745 101 L CB -1.471 40.561 42.059 -0.045 0.000 0.894 101 L HN 0.152 nan 8.230 nan 0.000 0.432 102 A N -0.480 122.272 122.820 -0.113 0.000 1.883 102 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 102 A C 2.374 179.878 177.584 -0.133 0.000 1.186 102 A CA 2.039 54.018 52.037 -0.095 0.000 0.624 102 A CB -1.086 17.888 19.000 -0.043 0.000 0.822 102 A HN 0.542 nan 8.150 nan 0.000 0.444 103 L N -1.065 120.064 121.223 -0.156 0.000 1.971 103 L HA -0.217 4.122 4.340 -0.000 0.000 0.215 103 L C 2.284 178.996 176.870 -0.263 0.000 1.072 103 L CA 1.963 56.698 54.840 -0.174 0.000 0.758 103 L CB -0.289 41.668 42.059 -0.170 0.000 0.889 103 L HN 0.333 nan 8.230 nan 0.000 0.433 104 M N -0.605 118.719 119.600 -0.459 0.000 2.619 104 M HA -0.032 4.448 4.480 -0.000 0.000 0.251 104 M C 1.582 177.685 176.300 -0.328 0.000 1.106 104 M CA 1.043 56.046 55.300 -0.495 0.000 1.086 104 M CB -1.309 30.776 32.600 -0.858 0.000 1.465 104 M HN 0.398 nan 8.290 nan 0.000 0.506 105 T N -3.534 110.872 114.554 -0.247 0.000 3.214 105 T HA 0.477 4.827 4.350 -0.000 0.000 0.264 105 T C 1.286 175.914 174.700 -0.119 0.000 1.012 105 T CA 0.324 62.323 62.100 -0.169 0.000 0.901 105 T CB -0.132 68.651 68.868 -0.143 0.000 1.070 105 T HN 0.539 nan 8.240 nan 0.000 0.561 106 G N 2.284 111.013 108.800 -0.118 0.000 2.168 106 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.263 106 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.263 106 G C 1.019 175.883 174.900 -0.060 0.000 0.977 106 G CA 0.309 45.362 45.100 -0.079 0.000 0.659 106 G HN 0.478 nan 8.290 nan 0.000 0.533 107 K N -0.378 119.982 120.400 -0.066 0.000 2.515 107 K HA 0.114 4.434 4.320 -0.000 0.000 0.196 107 K C 1.309 177.891 176.600 -0.031 0.000 1.038 107 K CA 1.659 57.919 56.287 -0.046 0.000 0.967 107 K CB -0.327 32.145 32.500 -0.047 0.000 0.780 107 K HN 0.935 nan 8.250 nan 0.000 0.483 108 M N -2.595 116.985 119.600 -0.033 0.000 2.822 108 M HA 0.220 4.700 4.480 -0.000 0.000 0.275 108 M C -1.704 174.592 176.300 -0.007 0.000 1.084 108 M CA -0.652 54.642 55.300 -0.011 0.000 0.814 108 M CB 1.032 33.635 32.600 0.005 0.000 1.693 108 M HN -0.235 nan 8.290 nan 0.000 0.531 109 N N 1.353 120.062 118.700 0.016 0.000 2.467 109 N HA 0.322 5.062 4.740 -0.000 0.000 0.262 109 N C -2.096 173.451 175.510 0.063 0.000 1.234 109 N CA -1.504 51.564 53.050 0.030 0.000 0.952 109 N CB 0.761 39.271 38.487 0.039 0.000 1.158 109 N HN 0.453 nan 8.380 nan 0.000 0.463 110 P HA -0.103 nan 4.420 nan 0.000 0.219 110 P C 0.657 178.071 177.300 0.190 0.000 1.150 110 P CA 1.248 64.417 63.100 0.116 0.000 0.814 110 P CB 0.312 32.072 31.700 0.100 0.000 0.787 111 Q N -0.606 119.306 119.800 0.188 0.000 2.046 111 Q HA -0.085 4.255 4.340 -0.000 0.000 0.200 111 Q C 2.306 178.539 176.000 0.390 0.000 0.975 111 Q CA 1.839 57.822 55.803 0.301 0.000 0.836 111 Q CB -1.043 27.818 28.738 0.205 0.000 0.896 111 Q HN 0.177 nan 8.270 nan 0.000 0.428 112 S N 0.872 116.700 115.700 0.214 0.000 2.359 112 S HA -0.214 4.256 4.470 -0.000 0.000 0.224 112 S C 2.094 176.824 174.600 0.217 0.000 1.035 112 S CA 1.060 59.366 58.200 0.176 0.000 1.018 112 S CB -0.641 62.609 63.200 0.084 0.000 0.876 112 S HN 0.522 nan 8.310 nan 0.000 0.448 113 A N 1.187 124.121 122.820 0.191 0.000 1.917 113 A HA -0.132 4.187 4.320 -0.000 0.000 0.219 113 A C 1.931 179.643 177.584 0.213 0.000 1.182 113 A CA 1.704 53.845 52.037 0.172 0.000 0.633 113 A CB -0.895 18.198 19.000 0.155 0.000 0.819 113 A HN 0.485 nan 8.150 nan 0.000 0.448 114 F N -0.637 119.391 119.950 0.130 0.000 2.113 114 F HA -0.068 4.459 4.527 -0.000 0.000 0.297 114 F C 1.795 177.594 175.800 -0.002 0.000 1.103 114 F CA 1.422 59.452 58.000 0.049 0.000 1.248 114 F CB -0.394 38.610 39.000 0.007 0.000 0.999 114 F HN 0.195 nan 8.300 nan 0.000 0.475 115 F N 0.620 120.561 119.950 -0.016 0.000 2.407 115 F HA -0.085 4.442 4.527 0.000 0.000 0.299 115 F C 2.336 178.070 175.800 -0.110 0.000 1.097 115 F CA 1.066 58.998 58.000 -0.113 0.000 1.422 115 F CB -0.771 38.243 39.000 0.023 0.000 1.067 115 F HN 0.058 nan 8.300 nan 0.000 0.539 116 Q N -0.299 119.564 119.800 0.105 0.000 2.436 116 Q HA 0.077 4.417 4.340 -0.000 0.000 0.209 116 Q C 1.781 177.770 176.000 -0.018 0.000 0.965 116 Q CA 0.724 56.556 55.803 0.048 0.000 0.910 116 Q CB -0.139 28.636 28.738 0.062 0.000 0.980 116 Q HN 0.501 nan 8.270 nan 0.000 0.491 117 G N 1.166 109.907 108.800 -0.098 0.000 2.143 117 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.249 117 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.249 117 G C 0.679 175.554 174.900 -0.042 0.000 0.981 117 G CA 0.577 45.601 45.100 -0.128 0.000 0.665 117 G HN 0.301 nan 8.290 nan 0.000 0.528 118 K N -1.208 119.197 120.400 0.009 0.000 2.361 118 K HA 0.355 4.675 4.320 -0.000 0.000 0.194 118 K C 0.430 177.094 176.600 0.106 0.000 1.032 118 K CA 0.116 56.438 56.287 0.058 0.000 1.048 118 K CB 0.494 33.034 32.500 0.068 0.000 0.842 118 K HN 0.332 nan 8.250 nan 0.000 0.526 119 L N 1.640 122.940 121.223 0.128 0.000 2.342 119 L HA 0.320 4.659 4.340 -0.000 0.000 0.276 119 L C -1.460 175.559 176.870 0.248 0.000 0.997 119 L CA -0.556 54.412 54.840 0.212 0.000 0.838 119 L CB 1.083 43.302 42.059 0.268 0.000 1.224 119 L HN -0.249 nan 8.230 nan 0.000 0.416 120 K N 6.770 127.291 120.400 0.202 0.000 2.213 120 K HA 0.604 4.924 4.320 -0.000 0.000 0.270 120 K C -0.922 175.790 176.600 0.186 0.000 1.002 120 K CA -0.256 56.145 56.287 0.190 0.000 0.868 120 K CB 1.917 34.487 32.500 0.116 0.000 1.093 120 K HN 0.634 nan 8.250 nan 0.000 0.454 121 I N 1.307 121.994 120.570 0.195 0.000 2.608 121 I HA 0.313 4.483 4.170 -0.000 0.000 0.295 121 I C 0.242 176.390 176.117 0.051 0.000 1.049 121 I CA -0.800 60.555 61.300 0.091 0.000 1.063 121 I CB 2.426 40.432 38.000 0.010 0.000 1.248 121 I HN 0.603 nan 8.210 nan 0.000 0.424 122 T N 1.138 115.699 114.554 0.012 0.000 2.916 122 T HA 0.880 5.229 4.350 -0.000 0.000 0.292 122 T C 0.130 174.807 174.700 -0.038 0.000 1.055 122 T CA -0.019 62.076 62.100 -0.007 0.000 1.009 122 T CB 1.935 70.802 68.868 -0.001 0.000 1.118 122 T HN 1.323 nan 8.240 nan 0.000 0.497 123 G N 2.073 110.848 108.800 -0.043 0.000 2.542 123 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.235 123 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.235 123 G C -0.244 174.612 174.900 -0.074 0.000 1.286 123 G CA -0.216 44.848 45.100 -0.060 0.000 0.904 123 G HN 1.156 nan 8.290 nan 0.000 0.577 124 N N 0.800 119.445 118.700 -0.091 0.000 2.412 124 N HA 0.198 4.938 4.740 -0.000 0.000 0.279 124 N C 1.493 176.941 175.510 -0.104 0.000 1.287 124 N CA 0.676 53.669 53.050 -0.095 0.000 0.948 124 N CB 0.720 39.142 38.487 -0.108 0.000 1.255 124 N HN 0.667 nan 8.380 nan 0.000 0.485 125 M N 3.838 123.377 119.600 -0.102 0.000 2.319 125 M HA 0.128 4.607 4.480 -0.000 0.000 0.265 125 M C 1.667 177.908 176.300 -0.099 0.000 1.068 125 M CA 1.427 56.647 55.300 -0.133 0.000 1.118 125 M CB -0.455 32.035 32.600 -0.183 0.000 1.395 125 M HN 0.484 nan 8.290 nan 0.000 0.435 126 G N 0.808 109.567 108.800 -0.070 0.000 2.421 126 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 126 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 126 G C 1.536 176.427 174.900 -0.015 0.000 1.171 126 G CA 0.922 46.001 45.100 -0.037 0.000 0.775 126 G HN 0.480 nan 8.290 nan 0.000 0.543 127 L N 0.829 122.020 121.223 -0.052 0.000 2.012 127 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 127 L C 3.206 180.101 176.870 0.042 0.000 1.073 127 L CA 2.097 56.891 54.840 -0.076 0.000 0.748 127 L CB -0.692 41.218 42.059 -0.249 0.000 0.891 127 L HN 0.335 nan 8.230 nan 0.000 0.431 128 A N -0.382 122.455 122.820 0.029 0.000 1.986 128 A HA -0.271 4.049 4.320 -0.000 0.000 0.220 128 A C 2.112 179.823 177.584 0.213 0.000 1.171 128 A CA 1.996 54.151 52.037 0.195 0.000 0.640 128 A CB -0.410 18.623 19.000 0.054 0.000 0.811 128 A HN 0.510 nan 8.150 nan 0.000 0.451 129 M N -0.564 119.103 119.600 0.111 0.000 2.254 129 M HA -0.036 4.444 4.480 -0.000 0.000 0.265 129 M C 1.600 177.981 176.300 0.135 0.000 1.066 129 M CA 1.214 56.573 55.300 0.099 0.000 1.123 129 M CB -1.046 31.584 32.600 0.051 0.000 1.388 129 M HN 0.380 nan 8.290 nan 0.000 0.425 130 K N 0.353 120.864 120.400 0.185 0.000 2.585 130 K HA -0.098 4.222 4.320 -0.000 0.000 0.194 130 K C 1.663 178.414 176.600 0.252 0.000 1.037 130 K CA 0.282 56.701 56.287 0.219 0.000 0.964 130 K CB -0.358 32.294 32.500 0.252 0.000 0.787 130 K HN 0.111 nan 8.250 nan 0.000 0.488 131 L N 1.817 123.182 121.223 0.235 0.000 2.349 131 L HA -0.226 4.113 4.340 -0.000 0.000 0.220 131 L C 2.177 179.024 176.870 -0.038 0.000 1.130 131 L CA 1.642 56.472 54.840 -0.017 0.000 0.791 131 L CB -0.359 41.722 42.059 0.037 0.000 0.918 131 L HN 0.233 nan 8.230 nan 0.000 0.444 132 Q N -2.072 117.744 119.800 0.027 0.000 2.369 132 Q HA -0.127 4.213 4.340 -0.000 0.000 0.206 132 Q C 1.574 177.590 176.000 0.025 0.000 0.963 132 Q CA 1.382 57.189 55.803 0.006 0.000 0.894 132 Q CB -0.523 28.229 28.738 0.024 0.000 0.965 132 Q HN 0.438 nan 8.270 nan 0.000 0.475 133 N N 0.758 119.502 118.700 0.074 0.000 2.223 133 N HA -0.065 4.675 4.740 -0.000 0.000 0.185 133 N C 1.260 176.865 175.510 0.159 0.000 1.016 133 N CA 1.075 54.217 53.050 0.153 0.000 0.863 133 N CB 0.019 38.640 38.487 0.224 0.000 0.983 133 N HN 0.378 nan 8.380 nan 0.000 0.429 134 L N 0.800 122.020 121.223 -0.006 0.000 2.592 134 L HA 0.097 4.437 4.340 -0.000 0.000 0.227 134 L C 0.510 177.273 176.870 -0.177 0.000 1.127 134 L CA 0.030 54.782 54.840 -0.147 0.000 0.884 134 L CB -0.075 41.838 42.059 -0.244 0.000 1.065 134 L HN 0.009 nan 8.230 nan 0.000 0.457 135 Q N 1.456 121.181 119.800 -0.125 0.000 2.315 135 Q HA 0.163 4.503 4.340 -0.000 0.000 0.289 135 Q C -0.384 175.538 176.000 -0.129 0.000 1.044 135 Q CA 0.190 55.900 55.803 -0.154 0.000 0.920 135 Q CB 0.929 29.603 28.738 -0.106 0.000 1.214 135 Q HN 0.323 nan 8.270 nan 0.000 0.392 136 L N 3.056 124.178 121.223 -0.169 0.000 2.395 136 L HA 0.275 4.615 4.340 -0.000 0.000 0.269 136 L C 0.127 176.941 176.870 -0.094 0.000 1.133 136 L CA -0.089 54.672 54.840 -0.132 0.000 0.812 136 L CB 0.468 42.429 42.059 -0.164 0.000 1.125 136 L HN 0.713 nan 8.230 nan 0.000 0.452 137 Q N 1.539 121.302 119.800 -0.062 0.000 2.736 137 Q HA 0.449 4.789 4.340 -0.000 0.000 0.273 137 Q C -2.856 173.127 176.000 -0.028 0.000 0.948 137 Q CA -1.483 54.293 55.803 -0.044 0.000 0.854 137 Q CB 0.685 29.403 28.738 -0.033 0.000 1.569 137 Q HN 0.406 nan 8.270 nan 0.000 0.405 138 P HA 0.269 nan 4.420 nan 0.000 0.272 138 P C -0.013 177.281 177.300 -0.009 0.000 1.240 138 P CA 0.024 63.114 63.100 -0.017 0.000 0.791 138 P CB 0.373 32.063 31.700 -0.018 0.000 0.978 139 G N 0.763 109.560 108.800 -0.005 0.000 2.621 139 G HA2 0.166 4.126 3.960 -0.000 0.000 0.271 139 G HA3 0.166 4.126 3.960 -0.000 0.000 0.271 139 G C -0.150 174.748 174.900 -0.004 0.000 1.236 139 G CA -0.817 44.283 45.100 -0.001 0.000 0.958 139 G HN 0.627 nan 8.290 nan 0.000 0.512 140 N N -0.545 118.153 118.700 -0.003 0.000 2.444 140 N HA 0.442 5.182 4.740 -0.000 0.000 0.255 140 N C 0.568 176.075 175.510 -0.004 0.000 1.255 140 N CA 0.043 53.090 53.050 -0.004 0.000 0.933 140 N CB 0.847 39.331 38.487 -0.004 0.000 1.143 140 N HN 0.699 nan 8.380 nan 0.000 0.453 141 A N 1.012 123.829 122.820 -0.005 0.000 2.425 141 A HA 0.171 4.491 4.320 -0.000 0.000 0.242 141 A C -0.253 177.329 177.584 -0.004 0.000 1.077 141 A CA 0.079 52.113 52.037 -0.005 0.000 0.781 141 A CB 0.303 19.300 19.000 -0.005 0.000 1.020 141 A HN 0.430 nan 8.150 nan 0.000 0.494 142 K N 2.063 122.461 120.400 -0.003 0.000 2.235 142 K HA 0.443 4.763 4.320 -0.000 0.000 0.266 142 K C -0.164 176.434 176.600 -0.003 0.000 0.980 142 K CA -0.232 56.053 56.287 -0.003 0.000 0.849 142 K CB 1.241 33.739 32.500 -0.002 0.000 1.098 142 K HN 0.645 nan 8.250 nan 0.000 0.445 143 L N 0.000 121.221 121.223 -0.003 0.000 2.949 143 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 143 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 143 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 143 L HN 0.000 nan 8.230 nan 0.000 0.502