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 2qbc_1_Q DATA FIRST_RESID 1 DATA SEQUENCE ARVKRGVIAR ARHKKILKQA KGYYGARSRV YRVAFQAVIK AGQYAYRDRR DATA SEQUENCE QRKRQFRQLW IARINAAARQ NGISYSKFIN GLKKASVEID RKILADIAVF DATA SEQUENCE DKVAFTALVE KAKAALA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.577 177.584 -0.011 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.009 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 2 R N 1.233 121.726 120.500 -0.011 0.000 2.457 2 R HA 0.331 4.671 4.340 -0.000 0.000 0.335 2 R C -0.226 176.065 176.300 -0.015 0.000 1.003 2 R CA 0.272 56.364 56.100 -0.013 0.000 1.003 2 R CB -0.039 30.254 30.300 -0.012 0.000 0.950 2 R HN 0.201 nan 8.270 nan 0.000 0.428 3 V N 5.793 125.696 119.914 -0.017 0.000 2.740 3 V HA -0.069 4.051 4.120 -0.000 0.000 0.303 3 V C 1.701 177.781 176.094 -0.023 0.000 1.054 3 V CA 0.035 62.323 62.300 -0.020 0.000 1.106 3 V CB 1.276 33.086 31.823 -0.022 0.000 0.957 3 V HN 0.894 nan 8.190 nan 0.000 0.486 4 K N 2.644 123.029 120.400 -0.024 0.000 1.977 4 K HA -0.212 4.108 4.320 -0.000 0.000 0.231 4 K C 1.148 177.728 176.600 -0.032 0.000 1.040 4 K CA 2.255 58.526 56.287 -0.027 0.000 1.029 4 K CB -0.172 32.311 32.500 -0.028 0.000 0.737 4 K HN 0.588 nan 8.250 nan 0.000 0.446 5 R N -1.558 118.918 120.500 -0.041 0.000 3.872 5 R HA -0.157 4.183 4.340 -0.000 0.000 0.341 5 R C 0.675 176.940 176.300 -0.058 0.000 1.172 5 R CA 0.331 56.399 56.100 -0.053 0.000 0.901 5 R CB -1.817 28.455 30.300 -0.047 0.000 1.422 5 R HN 0.627 nan 8.270 nan 0.000 0.523 6 G N -0.262 108.508 108.800 -0.050 0.000 2.606 6 G HA2 0.152 4.112 3.960 -0.000 0.000 0.213 6 G HA3 0.152 4.112 3.960 -0.000 0.000 0.213 6 G C 1.169 176.036 174.900 -0.055 0.000 2.020 6 G CA 0.428 45.500 45.100 -0.047 0.000 0.814 6 G HN 0.197 nan 8.290 nan 0.000 0.685 7 V N 0.193 120.081 119.914 -0.043 0.000 2.317 7 V HA -0.226 3.894 4.120 -0.000 0.000 0.251 7 V C 2.673 178.731 176.094 -0.059 0.000 1.065 7 V CA 2.181 64.455 62.300 -0.043 0.000 1.049 7 V CB -0.850 30.954 31.823 -0.032 0.000 0.651 7 V HN 0.333 nan 8.190 nan 0.000 0.450 8 I N 1.815 122.348 120.570 -0.062 0.000 2.236 8 I HA -0.190 3.980 4.170 -0.000 0.000 0.249 8 I C 2.363 178.412 176.117 -0.113 0.000 1.102 8 I CA 1.775 63.031 61.300 -0.073 0.000 1.365 8 I CB -0.947 37.013 38.000 -0.066 0.000 1.051 8 I HN 0.423 nan 8.210 nan 0.000 0.420 9 A N 1.543 124.281 122.820 -0.137 0.000 1.823 9 A HA -0.163 4.157 4.320 -0.000 0.000 0.214 9 A C 2.202 179.620 177.584 -0.276 0.000 1.225 9 A CA 1.531 53.428 52.037 -0.233 0.000 0.604 9 A CB -0.894 17.972 19.000 -0.222 0.000 0.878 9 A HN 0.585 nan 8.150 nan 0.000 0.450 10 R N 0.342 120.745 120.500 -0.162 0.000 2.400 10 R HA 0.262 4.602 4.340 -0.000 0.000 0.207 10 R C 1.150 177.428 176.300 -0.037 0.000 1.192 10 R CA 1.025 57.097 56.100 -0.046 0.000 1.181 10 R CB -0.509 29.800 30.300 0.015 0.000 0.947 10 R HN 0.342 nan 8.270 nan 0.000 0.479 11 A N 2.050 124.821 122.820 -0.082 0.000 1.881 11 A HA -0.039 4.281 4.320 -0.000 0.000 0.210 11 A C 2.046 179.597 177.584 -0.054 0.000 1.239 11 A CA 0.442 52.446 52.037 -0.056 0.000 0.629 11 A CB -0.223 18.741 19.000 -0.059 0.000 0.906 11 A HN 0.521 nan 8.150 nan 0.000 0.460 12 R N -0.919 119.524 120.500 -0.095 0.000 2.280 12 R HA -0.006 4.334 4.340 -0.000 0.000 0.207 12 R C 1.690 177.940 176.300 -0.083 0.000 1.043 12 R CA 1.397 57.446 56.100 -0.085 0.000 1.006 12 R CB -0.706 29.523 30.300 -0.118 0.000 0.885 12 R HN 0.739 nan 8.270 nan 0.000 0.467 13 H N 1.109 120.023 119.070 -0.260 0.000 2.284 13 H HA -0.004 4.552 4.556 -0.000 0.000 0.304 13 H C 1.867 177.081 175.328 -0.191 0.000 1.069 13 H CA 1.222 57.032 56.048 -0.396 0.000 1.327 13 H CB 0.226 29.748 29.762 -0.399 0.000 1.387 13 H HN 0.106 nan 8.280 nan 0.000 0.498 14 K N 1.198 121.607 120.400 0.015 0.000 2.160 14 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 14 K C 2.154 178.761 176.600 0.011 0.000 1.047 14 K CA 1.304 57.589 56.287 -0.002 0.000 0.930 14 K CB 0.089 32.587 32.500 -0.004 0.000 0.720 14 K HN 0.104 nan 8.250 nan 0.000 0.450 15 K N 0.672 121.082 120.400 0.016 0.000 1.965 15 K HA -0.206 4.114 4.320 -0.000 0.000 0.218 15 K C 1.925 178.564 176.600 0.065 0.000 1.048 15 K CA 1.958 58.264 56.287 0.032 0.000 0.960 15 K CB -0.300 32.219 32.500 0.031 0.000 0.732 15 K HN -0.010 nan 8.250 nan 0.000 0.444 16 I N 1.497 122.134 120.570 0.112 0.000 2.143 16 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 16 I C 1.707 177.920 176.117 0.158 0.000 1.068 16 I CA 1.004 62.427 61.300 0.204 0.000 1.326 16 I CB -0.473 37.761 38.000 0.390 0.000 1.028 16 I HN 0.281 nan 8.210 nan 0.000 0.412 17 L N 0.553 121.851 121.223 0.125 0.000 2.974 17 L HA -0.033 4.307 4.340 -0.000 0.000 0.250 17 L C 1.286 178.168 176.870 0.019 0.000 1.376 17 L CA 1.117 56.000 54.840 0.071 0.000 1.170 17 L CB -1.245 40.830 42.059 0.027 0.000 1.577 17 L HN 0.257 nan 8.230 nan 0.000 0.429 18 K N -1.989 118.418 120.400 0.011 0.000 2.948 18 K HA 0.101 4.421 4.320 -0.000 0.000 0.182 18 K C 1.155 177.724 176.600 -0.052 0.000 1.750 18 K CA 0.058 56.332 56.287 -0.021 0.000 1.390 18 K CB 0.083 32.581 32.500 -0.003 0.000 1.986 18 K HN 0.332 nan 8.250 nan 0.000 0.628 19 Q N 0.209 119.998 119.800 -0.018 0.000 2.515 19 Q HA 0.128 4.468 4.340 -0.000 0.000 0.212 19 Q C 1.104 177.020 176.000 -0.139 0.000 0.970 19 Q CA 0.790 56.575 55.803 -0.029 0.000 0.941 19 Q CB 0.648 29.415 28.738 0.049 0.000 0.998 19 Q HN 0.320 nan 8.270 nan 0.000 0.518 20 A N 0.378 123.070 122.820 -0.213 0.000 2.229 20 A HA 0.065 4.385 4.320 -0.000 0.000 0.211 20 A C 0.484 177.643 177.584 -0.709 0.000 1.193 20 A CA -0.242 51.494 52.037 -0.502 0.000 0.879 20 A CB 0.451 19.405 19.000 -0.077 0.000 0.911 20 A HN -0.060 nan 8.150 nan 0.000 0.492 21 K N 0.699 120.889 120.400 -0.350 0.000 2.473 21 K HA 0.207 4.527 4.320 -0.000 0.000 0.277 21 K C 1.022 177.453 176.600 -0.283 0.000 1.052 21 K CA 1.174 57.322 56.287 -0.232 0.000 1.114 21 K CB 0.003 32.430 32.500 -0.122 0.000 0.869 21 K HN 0.819 nan 8.250 nan 0.000 0.481 22 G N 2.955 111.663 108.800 -0.152 0.000 2.336 22 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.194 22 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.194 22 G C -0.136 174.872 174.900 0.179 0.000 0.999 22 G CA -0.544 44.543 45.100 -0.021 0.000 0.669 22 G HN 0.551 nan 8.290 nan 0.000 0.482 23 Y N -0.071 120.269 120.300 0.068 0.000 2.307 23 Y HA 0.568 5.118 4.550 -0.000 0.000 0.324 23 Y C 0.800 176.773 175.900 0.122 0.000 1.238 23 Y CA -1.334 56.816 58.100 0.085 0.000 1.280 23 Y CB 0.746 39.238 38.460 0.053 0.000 1.248 23 Y HN 0.179 nan 8.280 nan 0.000 0.508 24 Y N 1.352 121.758 120.300 0.177 0.000 2.298 24 Y HA 0.478 5.028 4.550 -0.000 0.000 0.329 24 Y C 0.627 176.574 175.900 0.078 0.000 1.293 24 Y CA 0.026 58.183 58.100 0.095 0.000 1.388 24 Y CB 0.514 39.009 38.460 0.058 0.000 1.309 24 Y HN 0.844 nan 8.280 nan 0.000 0.544 25 G N 1.894 110.086 108.800 -1.014 0.000 2.692 25 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.248 25 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.248 25 G C 0.777 175.511 174.900 -0.276 0.000 1.340 25 G CA 0.264 44.891 45.100 -0.787 0.000 0.896 25 G HN 1.624 nan 8.290 nan 0.000 0.570 26 A N -0.616 122.087 122.820 -0.196 0.000 2.194 26 A HA -0.091 4.229 4.320 -0.000 0.000 0.220 26 A C 2.385 179.947 177.584 -0.036 0.000 1.162 26 A CA 2.183 54.166 52.037 -0.091 0.000 0.674 26 A CB -0.420 18.535 19.000 -0.075 0.000 0.789 26 A HN 0.726 nan 8.150 nan 0.000 0.470 27 R N -0.258 120.229 120.500 -0.022 0.000 2.226 27 R HA -0.110 4.230 4.340 -0.000 0.000 0.246 27 R C 0.557 176.940 176.300 0.139 0.000 1.161 27 R CA 1.473 57.626 56.100 0.088 0.000 0.997 27 R CB -0.185 30.208 30.300 0.155 0.000 0.870 27 R HN 0.499 nan 8.270 nan 0.000 0.465 28 S N -1.072 114.668 115.700 0.068 0.000 2.855 28 S HA 0.277 4.747 4.470 -0.000 0.000 0.249 28 S C 0.469 175.074 174.600 0.009 0.000 1.033 28 S CA -0.499 57.718 58.200 0.030 0.000 1.038 28 S CB 0.796 64.005 63.200 0.014 0.000 0.960 28 S HN 0.268 nan 8.310 nan 0.000 0.548 29 R N -0.161 120.342 120.500 0.006 0.000 3.059 29 R HA 0.268 4.608 4.340 -0.000 0.000 0.161 29 R C -0.322 175.977 176.300 -0.002 0.000 0.758 29 R CA 0.015 56.112 56.100 -0.005 0.000 1.064 29 R CB 0.256 30.546 30.300 -0.018 0.000 1.538 29 R HN 0.100 nan 8.270 nan 0.000 0.574 30 V N 3.435 123.347 119.914 -0.004 0.000 2.372 30 V HA -0.002 4.118 4.120 -0.000 0.000 0.261 30 V C 0.570 176.673 176.094 0.015 0.000 1.055 30 V CA -0.174 62.125 62.300 -0.001 0.000 0.930 30 V CB 0.572 32.382 31.823 -0.021 0.000 1.031 30 V HN 0.273 nan 8.190 nan 0.000 0.479 31 Y N 6.150 126.390 120.300 -0.100 0.000 2.102 31 Y HA -0.302 4.248 4.550 -0.000 0.000 0.280 31 Y C 2.364 178.270 175.900 0.010 0.000 1.178 31 Y CA 2.189 60.225 58.100 -0.106 0.000 1.146 31 Y CB -0.141 38.110 38.460 -0.349 0.000 0.968 31 Y HN 0.557 nan 8.280 nan 0.000 0.504 32 R N -0.386 119.926 120.500 -0.314 0.000 2.153 32 R HA -0.205 4.135 4.340 -0.000 0.000 0.252 32 R C 2.233 178.411 176.300 -0.203 0.000 1.158 32 R CA 2.472 58.386 56.100 -0.310 0.000 0.975 32 R CB -0.657 29.588 30.300 -0.091 0.000 0.871 32 R HN 0.548 nan 8.270 nan 0.000 0.450 33 V N -3.954 115.886 119.914 -0.123 0.000 2.949 33 V HA 0.264 4.384 4.120 -0.000 0.000 0.245 33 V C 1.997 178.074 176.094 -0.029 0.000 1.086 33 V CA 1.027 63.285 62.300 -0.070 0.000 1.097 33 V CB -0.016 31.777 31.823 -0.049 0.000 0.762 33 V HN 0.186 nan 8.190 nan 0.000 0.470 34 A N -0.169 122.649 122.820 -0.002 0.000 2.070 34 A HA -0.042 4.278 4.320 -0.000 0.000 0.220 34 A C 2.072 179.739 177.584 0.140 0.000 1.159 34 A CA 1.960 54.056 52.037 0.099 0.000 0.656 34 A CB -0.790 18.284 19.000 0.123 0.000 0.800 34 A HN 0.706 nan 8.150 nan 0.000 0.453 35 F N -0.085 119.746 119.950 -0.198 0.000 2.147 35 F HA -0.086 4.441 4.527 -0.000 0.000 0.291 35 F C 2.397 178.129 175.800 -0.115 0.000 1.093 35 F CA 1.178 59.069 58.000 -0.182 0.000 1.263 35 F CB -0.041 38.673 39.000 -0.477 0.000 1.036 35 F HN 0.193 nan 8.300 nan 0.000 0.481 36 Q N 0.249 119.951 119.800 -0.162 0.000 2.561 36 Q HA -0.113 4.227 4.340 -0.000 0.000 0.217 36 Q C 1.788 177.673 176.000 -0.192 0.000 0.980 36 Q CA 0.633 56.294 55.803 -0.236 0.000 0.927 36 Q CB -0.056 28.594 28.738 -0.146 0.000 0.980 36 Q HN 0.540 nan 8.270 nan 0.000 0.525 37 A N -0.360 122.398 122.820 -0.103 0.000 1.881 37 A HA -0.021 4.299 4.320 -0.000 0.000 0.210 37 A C 2.150 179.718 177.584 -0.026 0.000 1.239 37 A CA 0.366 52.368 52.037 -0.058 0.000 0.629 37 A CB -0.465 18.605 19.000 0.117 0.000 0.906 37 A HN 0.154 nan 8.150 nan 0.000 0.460 38 V N 1.460 121.416 119.914 0.069 0.000 2.219 38 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 38 V C 2.464 178.521 176.094 -0.062 0.000 1.053 38 V CA 2.115 64.461 62.300 0.077 0.000 1.009 38 V CB -0.898 30.997 31.823 0.119 0.000 0.636 38 V HN 0.519 nan 8.190 nan 0.000 0.445 39 I N -0.410 120.034 120.570 -0.210 0.000 2.132 39 I HA -0.350 3.820 4.170 -0.000 0.000 0.238 39 I C 2.584 178.572 176.117 -0.216 0.000 1.012 39 I CA 2.078 63.218 61.300 -0.267 0.000 1.288 39 I CB -1.373 36.372 38.000 -0.425 0.000 0.997 39 I HN 0.359 nan 8.210 nan 0.000 0.402 40 K N 0.752 120.992 120.400 -0.268 0.000 2.001 40 K HA -0.183 4.137 4.320 -0.000 0.000 0.214 40 K C 2.177 178.592 176.600 -0.308 0.000 1.050 40 K CA 1.998 58.057 56.287 -0.381 0.000 0.934 40 K CB -0.723 31.495 32.500 -0.470 0.000 0.718 40 K HN 0.407 nan 8.250 nan 0.000 0.443 41 A N 0.450 123.175 122.820 -0.158 0.000 1.958 41 A HA -0.184 4.136 4.320 -0.000 0.000 0.221 41 A C 2.430 180.045 177.584 0.051 0.000 1.178 41 A CA 2.530 54.574 52.037 0.012 0.000 0.642 41 A CB -1.185 17.879 19.000 0.108 0.000 0.816 41 A HN 0.494 nan 8.150 nan 0.000 0.453 42 G N -1.339 107.465 108.800 0.007 0.000 2.422 42 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.218 42 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.218 42 G C 1.614 176.550 174.900 0.060 0.000 1.146 42 G CA 1.073 46.193 45.100 0.033 0.000 0.769 42 G HN 0.663 nan 8.290 nan 0.000 0.547 43 Q N -0.744 119.057 119.800 0.001 0.000 2.008 43 Q HA 0.036 4.376 4.340 -0.000 0.000 0.196 43 Q C 2.278 178.391 176.000 0.188 0.000 0.973 43 Q CA 0.936 56.770 55.803 0.051 0.000 0.826 43 Q CB -0.357 28.341 28.738 -0.067 0.000 0.894 43 Q HN 0.652 nan 8.270 nan 0.000 0.439 44 Y N 0.412 120.725 120.300 0.021 0.000 2.228 44 Y HA -0.347 4.203 4.550 -0.000 0.000 0.285 44 Y C 2.305 178.216 175.900 0.019 0.000 1.178 44 Y CA 0.172 58.276 58.100 0.007 0.000 1.202 44 Y CB -0.030 38.419 38.460 -0.020 0.000 0.974 44 Y HN 0.258 nan 8.280 nan 0.000 0.527 45 A N -0.276 122.669 122.820 0.208 0.000 1.831 45 A HA -0.235 4.085 4.320 -0.000 0.000 0.213 45 A C 1.832 179.489 177.584 0.121 0.000 1.223 45 A CA 1.126 53.242 52.037 0.132 0.000 0.604 45 A CB -1.536 17.539 19.000 0.125 0.000 0.878 45 A HN 0.535 nan 8.150 nan 0.000 0.450 46 Y N 0.757 121.080 120.300 0.039 0.000 2.271 46 Y HA -0.302 4.248 4.550 -0.000 0.000 0.284 46 Y C 2.492 178.404 175.900 0.021 0.000 1.189 46 Y CA 2.432 60.547 58.100 0.024 0.000 1.229 46 Y CB -0.165 38.306 38.460 0.018 0.000 0.973 46 Y HN 0.336 nan 8.280 nan 0.000 0.537 47 R N 0.007 120.581 120.500 0.124 0.000 2.055 47 R HA -0.117 4.223 4.340 -0.000 0.000 0.226 47 R C 1.427 177.695 176.300 -0.053 0.000 1.135 47 R CA 1.747 57.874 56.100 0.045 0.000 0.959 47 R CB -0.329 30.048 30.300 0.129 0.000 0.854 47 R HN 0.271 nan 8.270 nan 0.000 0.431 48 D N 0.214 120.594 120.400 -0.034 0.000 2.350 48 D HA -0.101 4.539 4.640 -0.000 0.000 0.216 48 D C 1.738 177.974 176.300 -0.106 0.000 0.968 48 D CA 0.560 54.510 54.000 -0.083 0.000 0.894 48 D CB -0.116 40.637 40.800 -0.079 0.000 0.909 48 D HN 0.092 nan 8.370 nan 0.000 0.520 49 R N 0.618 121.052 120.500 -0.110 0.000 2.152 49 R HA -0.026 4.314 4.340 -0.000 0.000 0.232 49 R C 1.545 177.761 176.300 -0.141 0.000 1.117 49 R CA 1.167 57.193 56.100 -0.123 0.000 0.981 49 R CB 0.114 30.317 30.300 -0.162 0.000 0.870 49 R HN -0.006 nan 8.270 nan 0.000 0.451 50 R N -1.002 119.399 120.500 -0.165 0.000 2.237 50 R HA 0.191 4.531 4.340 -0.000 0.000 0.195 50 R C 1.989 178.213 176.300 -0.126 0.000 0.956 50 R CA 0.506 56.522 56.100 -0.140 0.000 1.029 50 R CB 0.059 30.268 30.300 -0.150 0.000 0.972 50 R HN 0.263 nan 8.270 nan 0.000 0.493 51 Q N 0.248 119.966 119.800 -0.137 0.000 2.119 51 Q HA -0.078 4.262 4.340 -0.000 0.000 0.201 51 Q C 1.959 177.832 176.000 -0.212 0.000 0.972 51 Q CA 1.058 56.769 55.803 -0.153 0.000 0.847 51 Q CB -0.043 28.606 28.738 -0.149 0.000 0.903 51 Q HN 0.235 nan 8.270 nan 0.000 0.433 52 R N 1.715 122.074 120.500 -0.235 0.000 2.091 52 R HA -0.141 4.199 4.340 -0.000 0.000 0.238 52 R C 1.137 177.240 176.300 -0.328 0.000 1.136 52 R CA 1.349 57.232 56.100 -0.362 0.000 0.959 52 R CB 0.050 30.181 30.300 -0.281 0.000 0.856 52 R HN 0.067 nan 8.270 nan 0.000 0.437 53 K N 0.059 120.359 120.400 -0.167 0.000 2.632 53 K HA -0.045 4.275 4.320 -0.000 0.000 0.196 53 K C 1.255 177.791 176.600 -0.107 0.000 1.023 53 K CA 0.500 56.739 56.287 -0.081 0.000 1.098 53 K CB 0.210 32.695 32.500 -0.025 0.000 0.862 53 K HN 0.277 nan 8.250 nan 0.000 0.504 54 R N -0.498 119.891 120.500 -0.185 0.000 2.622 54 R HA 0.051 4.391 4.340 -0.000 0.000 0.180 54 R C 1.722 177.886 176.300 -0.227 0.000 0.813 54 R CA -0.046 55.956 56.100 -0.164 0.000 1.049 54 R CB 0.093 30.312 30.300 -0.135 0.000 1.438 54 R HN 0.101 nan 8.270 nan 0.000 0.636 55 Q N 0.320 119.932 119.800 -0.313 0.000 2.234 55 Q HA -0.086 4.254 4.340 -0.000 0.000 0.206 55 Q C 1.321 177.127 176.000 -0.324 0.000 0.980 55 Q CA 1.537 57.134 55.803 -0.344 0.000 0.869 55 Q CB 0.032 28.494 28.738 -0.461 0.000 0.912 55 Q HN 0.355 nan 8.270 nan 0.000 0.436 56 F N -0.390 119.254 119.950 -0.509 0.000 2.374 56 F HA 0.063 4.590 4.527 0.000 0.000 0.291 56 F C 2.604 177.614 175.800 -1.316 0.000 1.084 56 F CA -0.234 57.177 58.000 -0.982 0.000 1.413 56 F CB 0.183 38.502 39.000 -1.135 0.000 1.099 56 F HN -0.048 nan 8.300 nan 0.000 0.534 57 R N 0.976 121.101 120.500 -0.625 0.000 2.070 57 R HA -0.196 4.144 4.340 -0.000 0.000 0.232 57 R C 1.962 178.207 176.300 -0.092 0.000 1.138 57 R CA 1.818 57.793 56.100 -0.209 0.000 0.936 57 R CB -0.342 29.956 30.300 -0.003 0.000 0.839 57 R HN 0.283 nan 8.270 nan 0.000 0.429 58 Q N 0.282 120.004 119.800 -0.130 0.000 2.364 58 Q HA -0.120 4.220 4.340 -0.000 0.000 0.209 58 Q C 1.878 177.816 176.000 -0.104 0.000 0.977 58 Q CA 0.721 56.464 55.803 -0.101 0.000 0.885 58 Q CB 0.049 28.724 28.738 -0.106 0.000 0.941 58 Q HN 0.344 nan 8.270 nan 0.000 0.464 59 L N -0.687 120.440 121.223 -0.161 0.000 2.062 59 L HA -0.079 4.261 4.340 -0.000 0.000 0.202 59 L C 1.611 178.466 176.870 -0.025 0.000 1.079 59 L CA 1.401 56.164 54.840 -0.128 0.000 0.755 59 L CB -0.857 41.102 42.059 -0.167 0.000 0.913 59 L HN 0.382 nan 8.230 nan 0.000 0.445 60 W N 1.034 122.351 121.300 0.027 0.000 2.302 60 W HA -0.261 4.399 4.660 0.000 0.000 0.320 60 W C 2.725 179.255 176.519 0.019 0.000 1.241 60 W CA 1.036 58.382 57.345 0.002 0.000 1.264 60 W CB -1.347 28.124 29.460 0.018 0.000 1.154 60 W HN 0.204 nan 8.180 nan 0.000 0.483 61 I N 0.543 121.268 120.570 0.258 0.000 2.248 61 I HA -0.339 3.831 4.170 -0.000 0.000 0.248 61 I C 2.570 178.675 176.117 -0.020 0.000 1.107 61 I CA 1.658 63.007 61.300 0.082 0.000 1.373 61 I CB -0.880 37.038 38.000 -0.137 0.000 1.055 61 I HN -0.126 nan 8.210 nan 0.000 0.418 62 A N 1.486 124.297 122.820 -0.015 0.000 1.940 62 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 62 A C 2.300 179.891 177.584 0.011 0.000 1.176 62 A CA 2.025 54.045 52.037 -0.028 0.000 0.631 62 A CB -0.479 18.501 19.000 -0.032 0.000 0.814 62 A HN 0.528 nan 8.150 nan 0.000 0.446 63 R N -0.955 119.570 120.500 0.043 0.000 2.105 63 R HA 0.209 4.548 4.340 -0.000 0.000 0.214 63 R C 1.739 178.066 176.300 0.045 0.000 1.091 63 R CA 0.675 56.787 56.100 0.021 0.000 1.007 63 R CB -0.556 29.740 30.300 -0.008 0.000 0.912 63 R HN 0.294 nan 8.270 nan 0.000 0.450 64 I N 2.767 123.416 120.570 0.131 0.000 2.113 64 I HA -0.325 3.845 4.170 -0.000 0.000 0.242 64 I C 2.079 178.411 176.117 0.358 0.000 1.064 64 I CA 1.916 63.367 61.300 0.251 0.000 1.320 64 I CB -1.418 36.855 38.000 0.455 0.000 1.028 64 I HN 0.317 nan 8.210 nan 0.000 0.406 65 N N 1.069 119.997 118.700 0.380 0.000 2.142 65 N HA -0.110 4.630 4.740 -0.000 0.000 0.186 65 N C 1.837 177.450 175.510 0.172 0.000 1.023 65 N CA 1.677 54.939 53.050 0.353 0.000 0.852 65 N CB -0.117 38.516 38.487 0.244 0.000 0.998 65 N HN 0.304 nan 8.380 nan 0.000 0.424 66 A N 0.178 123.057 122.820 0.099 0.000 1.940 66 A HA -0.008 4.312 4.320 -0.000 0.000 0.219 66 A C 2.328 179.935 177.584 0.039 0.000 1.176 66 A CA 1.989 54.053 52.037 0.046 0.000 0.631 66 A CB -1.236 17.771 19.000 0.012 0.000 0.814 66 A HN 0.503 nan 8.150 nan 0.000 0.446 67 A N -0.333 122.508 122.820 0.034 0.000 1.843 67 A HA 0.294 4.614 4.320 -0.000 0.000 0.213 67 A C 2.513 180.205 177.584 0.180 0.000 1.202 67 A CA 1.767 53.827 52.037 0.038 0.000 0.607 67 A CB -1.180 17.685 19.000 -0.226 0.000 0.847 67 A HN 1.135 nan 8.150 nan 0.000 0.445 68 A N -0.472 122.493 122.820 0.241 0.000 2.032 68 A HA -0.193 4.127 4.320 -0.000 0.000 0.221 68 A C 2.131 179.675 177.584 -0.066 0.000 1.165 68 A CA 2.157 54.144 52.037 -0.082 0.000 0.645 68 A CB -0.450 18.281 19.000 -0.449 0.000 0.807 68 A HN 0.447 nan 8.150 nan 0.000 0.453 69 R N -0.658 119.857 120.500 0.025 0.000 2.115 69 R HA -0.095 4.245 4.340 -0.000 0.000 0.230 69 R C 2.154 178.458 176.300 0.005 0.000 1.111 69 R CA 1.590 57.702 56.100 0.021 0.000 0.976 69 R CB -0.467 29.858 30.300 0.041 0.000 0.870 69 R HN 0.501 nan 8.270 nan 0.000 0.445 70 Q N 0.016 119.825 119.800 0.015 0.000 2.234 70 Q HA -0.079 4.261 4.340 -0.000 0.000 0.206 70 Q C 0.079 176.074 176.000 -0.008 0.000 0.980 70 Q CA 1.559 57.368 55.803 0.011 0.000 0.869 70 Q CB -0.077 28.680 28.738 0.031 0.000 0.912 70 Q HN 0.373 nan 8.270 nan 0.000 0.436 71 N N -1.882 116.797 118.700 -0.035 0.000 2.592 71 N HA 0.342 5.082 4.740 -0.000 0.000 0.290 71 N C 0.464 175.941 175.510 -0.056 0.000 1.364 71 N CA 0.689 53.700 53.050 -0.064 0.000 0.878 71 N CB -0.385 38.022 38.487 -0.134 0.000 1.104 71 N HN 0.102 nan 8.380 nan 0.000 0.485 72 G N -1.057 107.701 108.800 -0.070 0.000 4.044 72 G HA2 0.441 4.401 3.960 -0.000 0.000 0.297 72 G HA3 0.441 4.401 3.960 -0.000 0.000 0.297 72 G C -0.667 174.208 174.900 -0.043 0.000 1.101 72 G CA 0.181 45.254 45.100 -0.045 0.000 0.884 72 G HN 0.309 nan 8.290 nan 0.000 0.538 73 I N 1.087 121.619 120.570 -0.064 0.000 2.686 73 I HA 0.594 4.764 4.170 -0.000 0.000 0.295 73 I C -0.150 175.966 176.117 -0.003 0.000 1.114 73 I CA -0.857 60.421 61.300 -0.036 0.000 1.038 73 I CB 2.297 40.259 38.000 -0.063 0.000 1.238 73 I HN 0.034 nan 8.210 nan 0.000 0.420 74 S N 5.492 121.233 115.700 0.069 0.000 2.654 74 S HA 0.294 4.764 4.470 -0.000 0.000 0.283 74 S C 0.935 175.679 174.600 0.240 0.000 1.180 74 S CA -0.347 57.933 58.200 0.133 0.000 1.021 74 S CB 0.832 64.102 63.200 0.118 0.000 1.018 74 S HN 0.730 nan 8.310 nan 0.000 0.532 75 Y N 2.811 123.222 120.300 0.184 0.000 2.002 75 Y HA -0.327 4.223 4.550 -0.000 0.000 0.268 75 Y C 2.490 178.506 175.900 0.195 0.000 1.177 75 Y CA 2.737 60.993 58.100 0.260 0.000 1.111 75 Y CB -1.158 37.411 38.460 0.180 0.000 0.952 75 Y HN 0.799 nan 8.280 nan 0.000 0.491 76 S N 0.453 116.337 115.700 0.306 0.000 2.422 76 S HA -0.363 4.107 4.470 -0.000 0.000 0.248 76 S C 1.813 176.432 174.600 0.033 0.000 1.069 76 S CA 2.304 60.602 58.200 0.163 0.000 1.214 76 S CB -0.608 62.684 63.200 0.154 0.000 1.122 76 S HN 0.515 nan 8.310 nan 0.000 0.432 77 K N 0.210 120.650 120.400 0.066 0.000 2.155 77 K HA 0.068 4.388 4.320 -0.000 0.000 0.203 77 K C 1.915 178.550 176.600 0.058 0.000 1.052 77 K CA 0.831 57.145 56.287 0.044 0.000 0.948 77 K CB -0.321 32.213 32.500 0.056 0.000 0.728 77 K HN 0.417 nan 8.250 nan 0.000 0.448 78 F N 2.247 122.140 119.950 -0.095 0.000 2.000 78 F HA -0.305 4.222 4.527 -0.000 0.000 0.296 78 F C 2.238 177.934 175.800 -0.174 0.000 1.159 78 F CA 1.152 59.079 58.000 -0.122 0.000 1.183 78 F CB -0.132 38.808 39.000 -0.100 0.000 0.959 78 F HN -0.093 nan 8.300 nan 0.000 0.490 79 I N 1.476 121.679 120.570 -0.613 0.000 2.315 79 I HA -0.354 3.816 4.170 -0.000 0.000 0.251 79 I C 1.996 177.890 176.117 -0.372 0.000 1.125 79 I CA 2.141 63.016 61.300 -0.709 0.000 1.392 79 I CB -1.425 36.099 38.000 -0.793 0.000 1.065 79 I HN 0.527 nan 8.210 nan 0.000 0.424 80 N N 0.482 119.045 118.700 -0.229 0.000 2.006 80 N HA -0.184 4.556 4.740 -0.000 0.000 0.196 80 N C 2.065 177.509 175.510 -0.110 0.000 1.057 80 N CA 1.814 54.791 53.050 -0.121 0.000 0.853 80 N CB -0.442 38.011 38.487 -0.056 0.000 1.051 80 N HN 0.387 nan 8.380 nan 0.000 0.423 81 G N 1.687 110.439 108.800 -0.080 0.000 2.476 81 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 81 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 81 G C 1.716 176.556 174.900 -0.099 0.000 1.164 81 G CA 0.842 45.909 45.100 -0.056 0.000 0.768 81 G HN 0.305 nan 8.290 nan 0.000 0.560 82 L N 0.332 121.443 121.223 -0.188 0.000 2.064 82 L HA -0.231 4.109 4.340 -0.000 0.000 0.216 82 L C 2.802 179.575 176.870 -0.162 0.000 1.077 82 L CA 2.021 56.721 54.840 -0.234 0.000 0.766 82 L CB -0.373 41.404 42.059 -0.470 0.000 0.890 82 L HN 0.310 nan 8.230 nan 0.000 0.435 83 K N 0.676 120.982 120.400 -0.156 0.000 1.984 83 K HA -0.148 4.171 4.320 -0.000 0.000 0.209 83 K C 1.981 178.538 176.600 -0.072 0.000 1.046 83 K CA 1.468 57.692 56.287 -0.105 0.000 0.934 83 K CB -0.178 32.264 32.500 -0.096 0.000 0.717 83 K HN 0.059 nan 8.250 nan 0.000 0.438 84 K N 0.679 121.041 120.400 -0.063 0.000 2.034 84 K HA -0.121 4.199 4.320 -0.000 0.000 0.214 84 K C 0.756 177.333 176.600 -0.040 0.000 1.051 84 K CA 1.209 57.471 56.287 -0.043 0.000 0.931 84 K CB -0.699 31.780 32.500 -0.035 0.000 0.715 84 K HN 0.310 nan 8.250 nan 0.000 0.446 85 A N 2.409 125.201 122.820 -0.046 0.000 2.569 85 A HA -0.015 4.305 4.320 -0.000 0.000 0.288 85 A C 0.354 177.915 177.584 -0.038 0.000 1.326 85 A CA 0.412 52.426 52.037 -0.038 0.000 0.978 85 A CB -0.579 18.396 19.000 -0.041 0.000 1.054 85 A HN 0.296 nan 8.150 nan 0.000 0.558 86 S N 1.982 117.664 115.700 -0.030 0.000 3.449 86 S HA -0.143 4.327 4.470 -0.000 0.000 0.195 86 S C 1.280 175.861 174.600 -0.031 0.000 0.539 86 S CA 0.710 58.894 58.200 -0.027 0.000 1.393 86 S CB -1.756 61.431 63.200 -0.021 0.000 1.019 86 S HN 1.878 nan 8.310 nan 0.000 0.333 87 V N 0.544 120.436 119.914 -0.037 0.000 0.673 87 V HA -0.388 3.732 4.120 -0.000 0.000 0.092 87 V C 0.679 176.741 176.094 -0.053 0.000 1.045 87 V CA 1.842 64.117 62.300 -0.041 0.000 3.154 87 V CB -1.725 30.079 31.823 -0.031 0.000 0.336 87 V HN 1.275 nan 8.190 nan 0.000 0.309 88 E N 0.162 120.335 120.200 -0.045 0.000 5.927 88 E HA -0.206 4.144 4.350 -0.000 0.000 0.230 88 E C 0.117 176.680 176.600 -0.061 0.000 1.566 88 E CA 0.737 57.108 56.400 -0.049 0.000 1.286 88 E CB -0.529 29.138 29.700 -0.054 0.000 0.975 88 E HN 0.619 nan 8.360 nan 0.000 0.314 89 I N 3.435 123.976 120.570 -0.049 0.000 2.479 89 I HA -0.060 4.110 4.170 -0.000 0.000 0.226 89 I C 1.703 177.783 176.117 -0.061 0.000 1.060 89 I CA 1.471 62.738 61.300 -0.054 0.000 1.380 89 I CB -1.444 36.531 38.000 -0.041 0.000 1.192 89 I HN 0.732 nan 8.210 nan 0.000 0.411 90 D N -0.251 120.119 120.400 -0.050 0.000 2.978 90 D HA -0.227 4.413 4.640 -0.000 0.000 0.205 90 D C 0.746 176.999 176.300 -0.078 0.000 1.093 90 D CA 1.375 55.346 54.000 -0.049 0.000 1.006 90 D CB -0.462 40.324 40.800 -0.023 0.000 1.116 90 D HN 0.355 nan 8.370 nan 0.000 0.419 91 R N -1.464 118.987 120.500 -0.082 0.000 3.699 91 R HA -0.317 4.023 4.340 -0.000 0.000 0.539 91 R C 0.431 176.668 176.300 -0.105 0.000 0.241 91 R CA 1.990 58.030 56.100 -0.100 0.000 1.674 91 R CB -0.527 29.680 30.300 -0.154 0.000 0.975 91 R HN 0.231 nan 8.270 nan 0.000 0.578 92 K N -0.366 119.950 120.400 -0.141 0.000 2.412 92 K HA 0.233 4.553 4.320 -0.000 0.000 0.202 92 K C 1.567 177.920 176.600 -0.411 0.000 1.102 92 K CA 0.639 56.885 56.287 -0.067 0.000 1.027 92 K CB 0.395 33.007 32.500 0.187 0.000 0.931 92 K HN 0.442 nan 8.250 nan 0.000 0.557 93 I N 0.191 120.234 120.570 -0.878 0.000 2.512 93 I HA -0.101 4.069 4.170 -0.000 0.000 0.247 93 I C 1.206 176.893 176.117 -0.717 0.000 1.094 93 I CA 0.517 60.876 61.300 -1.568 0.000 1.427 93 I CB 0.287 37.221 38.000 -1.778 0.000 1.149 93 I HN -0.001 nan 8.210 nan 0.000 0.438 94 L N 1.819 122.783 121.223 -0.433 0.000 2.353 94 L HA -0.087 4.253 4.340 -0.000 0.000 0.220 94 L C 2.551 179.325 176.870 -0.160 0.000 1.133 94 L CA 1.599 56.301 54.840 -0.230 0.000 0.798 94 L CB -1.862 40.108 42.059 -0.148 0.000 0.922 94 L HN 0.388 nan 8.230 nan 0.000 0.445 95 A N 0.309 123.023 122.820 -0.176 0.000 2.258 95 A HA -0.148 4.172 4.320 -0.000 0.000 0.206 95 A C 1.638 179.147 177.584 -0.125 0.000 1.222 95 A CA 0.856 52.859 52.037 -0.057 0.000 0.822 95 A CB -0.813 18.196 19.000 0.015 0.000 0.804 95 A HN 0.577 nan 8.150 nan 0.000 0.483 96 D N 0.020 120.310 120.400 -0.185 0.000 2.371 96 D HA -0.124 4.516 4.640 -0.000 0.000 0.221 96 D C 1.340 177.544 176.300 -0.161 0.000 0.986 96 D CA 0.768 54.653 54.000 -0.192 0.000 0.899 96 D CB -0.661 40.030 40.800 -0.181 0.000 0.902 96 D HN 0.644 nan 8.370 nan 0.000 0.530 97 I N -3.458 117.062 120.570 -0.083 0.000 3.294 97 I HA 0.109 4.279 4.170 -0.000 0.000 0.287 97 I C 1.557 177.633 176.117 -0.069 0.000 1.328 97 I CA 0.541 61.839 61.300 -0.003 0.000 1.375 97 I CB -0.317 37.727 38.000 0.073 0.000 1.045 97 I HN 0.090 nan 8.210 nan 0.000 0.522 98 A N 0.488 123.118 122.820 -0.316 0.000 2.348 98 A HA 0.341 4.661 4.320 -0.000 0.000 0.224 98 A C 1.963 179.311 177.584 -0.392 0.000 1.227 98 A CA 0.257 51.913 52.037 -0.635 0.000 0.885 98 A CB 0.037 18.152 19.000 -1.474 0.000 0.933 98 A HN 0.328 nan 8.150 nan 0.000 0.506 99 V N -1.499 118.208 119.914 -0.345 0.000 2.690 99 V HA 0.233 4.353 4.120 -0.000 0.000 0.240 99 V C 0.614 176.458 176.094 -0.415 0.000 1.078 99 V CA 0.731 62.757 62.300 -0.457 0.000 1.102 99 V CB -0.448 30.958 31.823 -0.695 0.000 0.800 99 V HN 0.432 nan 8.190 nan 0.000 0.479 100 F N 0.096 120.014 119.950 -0.054 0.000 2.507 100 F HA 0.477 5.004 4.527 0.000 0.000 0.327 100 F C 0.581 176.372 175.800 -0.015 0.000 1.068 100 F CA -0.493 57.490 58.000 -0.029 0.000 0.965 100 F CB 1.191 40.175 39.000 -0.027 0.000 1.192 100 F HN 0.070 nan 8.300 nan 0.000 0.476 101 D N 1.688 122.212 120.400 0.208 0.000 2.697 101 D HA -0.226 4.414 4.640 -0.000 0.000 0.238 101 D C 1.092 177.460 176.300 0.113 0.000 1.152 101 D CA 0.670 54.746 54.000 0.126 0.000 0.666 101 D CB -0.544 40.323 40.800 0.112 0.000 1.037 101 D HN 0.718 nan 8.370 nan 0.000 0.423 102 K N -0.476 119.983 120.400 0.098 0.000 2.218 102 K HA -0.175 4.145 4.320 -0.000 0.000 0.205 102 K C 2.005 178.692 176.600 0.145 0.000 1.046 102 K CA 1.637 57.981 56.287 0.096 0.000 0.933 102 K CB 0.100 32.638 32.500 0.064 0.000 0.728 102 K HN 0.286 nan 8.250 nan 0.000 0.454 103 V N 1.239 121.217 119.914 0.107 0.000 2.255 103 V HA -0.207 3.913 4.120 -0.000 0.000 0.247 103 V C 1.523 177.685 176.094 0.113 0.000 1.051 103 V CA 1.480 63.834 62.300 0.089 0.000 1.018 103 V CB -0.993 30.866 31.823 0.060 0.000 0.641 103 V HN 0.422 nan 8.190 nan 0.000 0.445 104 A N -0.904 121.992 122.820 0.128 0.000 2.455 104 A HA 0.321 4.641 4.320 -0.000 0.000 0.244 104 A C 0.989 178.742 177.584 0.283 0.000 1.099 104 A CA 0.500 52.626 52.037 0.148 0.000 0.786 104 A CB -0.418 18.660 19.000 0.131 0.000 1.051 104 A HN 1.076 nan 8.150 nan 0.000 0.508 105 F N -0.718 119.257 119.950 0.042 0.000 2.578 105 F HA -0.349 4.178 4.527 -0.000 0.000 0.656 105 F C 1.432 177.259 175.800 0.045 0.000 0.490 105 F CA 2.993 61.035 58.000 0.071 0.000 0.743 105 F CB -1.856 37.184 39.000 0.066 0.000 1.626 105 F HN 0.570 nan 8.300 nan 0.000 0.260 106 T N 1.119 115.593 114.554 -0.134 0.000 2.849 106 T HA -0.015 4.335 4.350 -0.000 0.000 0.270 106 T C 1.951 176.502 174.700 -0.248 0.000 1.066 106 T CA 1.871 63.798 62.100 -0.289 0.000 1.130 106 T CB -0.689 68.171 68.868 -0.013 0.000 0.864 106 T HN 0.741 nan 8.240 nan 0.000 0.481 107 A N 0.991 123.735 122.820 -0.127 0.000 1.903 107 A HA 0.188 4.508 4.320 -0.000 0.000 0.213 107 A C 2.204 179.736 177.584 -0.087 0.000 1.185 107 A CA 0.633 52.622 52.037 -0.079 0.000 0.628 107 A CB -0.655 18.331 19.000 -0.024 0.000 0.830 107 A HN 0.455 nan 8.150 nan 0.000 0.446 108 L N 0.045 121.221 121.223 -0.079 0.000 2.189 108 L HA -0.224 4.116 4.340 -0.000 0.000 0.214 108 L C 2.445 179.332 176.870 0.029 0.000 1.097 108 L CA 1.033 55.869 54.840 -0.007 0.000 0.764 108 L CB -0.713 41.392 42.059 0.075 0.000 0.900 108 L HN 0.260 nan 8.230 nan 0.000 0.436 109 V N -0.363 119.454 119.914 -0.161 0.000 2.255 109 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 109 V C 2.437 178.496 176.094 -0.058 0.000 1.051 109 V CA 2.015 64.200 62.300 -0.191 0.000 1.018 109 V CB -0.538 31.011 31.823 -0.458 0.000 0.641 109 V HN 0.392 nan 8.190 nan 0.000 0.445 110 E N 0.220 120.373 120.200 -0.079 0.000 2.038 110 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 110 E C 2.129 178.719 176.600 -0.017 0.000 1.000 110 E CA 1.390 57.763 56.400 -0.044 0.000 0.803 110 E CB -0.494 29.179 29.700 -0.045 0.000 0.750 110 E HN 0.409 nan 8.360 nan 0.000 0.448 111 K N 0.625 121.017 120.400 -0.013 0.000 2.144 111 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 111 K C 1.732 178.330 176.600 -0.004 0.000 1.047 111 K CA 1.726 58.008 56.287 -0.009 0.000 0.927 111 K CB -0.642 31.852 32.500 -0.011 0.000 0.716 111 K HN 0.169 nan 8.250 nan 0.000 0.454 112 A N 0.443 123.277 122.820 0.022 0.000 1.832 112 A HA -0.120 4.200 4.320 -0.000 0.000 0.214 112 A C 1.942 179.539 177.584 0.021 0.000 1.204 112 A CA 1.760 53.812 52.037 0.026 0.000 0.606 112 A CB -0.552 18.515 19.000 0.113 0.000 0.849 112 A HN 0.348 nan 8.150 nan 0.000 0.445 113 K N 0.022 120.439 120.400 0.028 0.000 2.032 113 K HA -0.260 4.060 4.320 -0.000 0.000 0.218 113 K C 2.291 178.890 176.600 -0.001 0.000 1.054 113 K CA 1.693 57.985 56.287 0.008 0.000 0.941 113 K CB -0.576 31.918 32.500 -0.010 0.000 0.720 113 K HN 0.455 nan 8.250 nan 0.000 0.449 114 A N 1.514 124.330 122.820 -0.007 0.000 1.859 114 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 114 A C 2.454 180.033 177.584 -0.008 0.000 1.209 114 A CA 2.536 54.568 52.037 -0.009 0.000 0.639 114 A CB -1.260 17.733 19.000 -0.011 0.000 0.835 114 A HN 0.431 nan 8.150 nan 0.000 0.450 115 A N -0.803 122.011 122.820 -0.010 0.000 2.032 115 A HA -0.031 4.289 4.320 -0.000 0.000 0.221 115 A C 1.688 179.266 177.584 -0.010 0.000 1.165 115 A CA 1.468 53.498 52.037 -0.013 0.000 0.645 115 A CB -0.644 18.345 19.000 -0.019 0.000 0.807 115 A HN 0.508 nan 8.150 nan 0.000 0.453 116 L N -0.759 120.460 121.223 -0.006 0.000 2.779 116 L HA 0.427 4.767 4.340 -0.000 0.000 0.239 116 L C 0.563 177.431 176.870 -0.002 0.000 1.245 116 L CA 0.164 55.002 54.840 -0.003 0.000 1.064 116 L CB -0.788 41.273 42.059 0.003 0.000 1.350 116 L HN 0.482 nan 8.230 nan 0.000 0.455 117 A N 0.000 122.817 122.820 -0.005 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 117 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486