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 3k1i_1_D DATA FIRST_RESID 27 DATA SEQUENCE SQQIAKFSRD MKNINESVGA LQVLQIACKK LFNKSMGLED KDALQASIIK DATA SEQUENCE QELREIVENC QFLASPLFDT QLNIAINDEI FSMIVVNPLD LLENVGEFQA DATA SEQUENCE YLEEKLNEIK ELLGYLSESL 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 27 S HA 0.000 nan 4.470 nan 0.000 0.327 27 S C 0.000 174.606 174.600 0.010 0.000 1.055 27 S CA 0.000 58.202 58.200 0.003 0.000 1.107 27 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 28 Q N -0.471 119.337 119.800 0.012 0.000 2.466 28 Q HA 0.138 4.475 4.340 -0.006 0.000 0.210 28 Q C 1.525 177.544 176.000 0.031 0.000 0.961 28 Q CA 0.978 56.792 55.803 0.019 0.000 0.953 28 Q CB -0.720 28.027 28.738 0.015 0.000 1.011 28 Q HN 0.748 nan 8.270 nan 0.000 0.516 29 Q N 1.310 121.126 119.800 0.028 0.000 2.049 29 Q HA -0.075 4.261 4.340 -0.006 0.000 0.198 29 Q C 1.928 177.975 176.000 0.079 0.000 0.971 29 Q CA 1.382 57.208 55.803 0.038 0.000 0.833 29 Q CB -0.603 28.138 28.738 0.005 0.000 0.896 29 Q HN 0.497 nan 8.270 nan 0.000 0.434 30 I N 0.940 121.547 120.570 0.063 0.000 2.163 30 I HA -0.168 3.998 4.170 -0.006 0.000 0.243 30 I C 2.653 178.845 176.117 0.124 0.000 1.085 30 I CA 1.564 62.925 61.300 0.102 0.000 1.347 30 I CB -0.668 37.367 38.000 0.058 0.000 1.044 30 I HN 0.418 nan 8.210 nan 0.000 0.408 31 A N -0.137 122.728 122.820 0.075 0.000 1.908 31 A HA -0.290 4.027 4.320 -0.006 0.000 0.218 31 A C 2.486 180.106 177.584 0.060 0.000 1.181 31 A CA 2.133 54.204 52.037 0.057 0.000 0.627 31 A CB -0.701 18.320 19.000 0.035 0.000 0.818 31 A HN 0.494 nan 8.150 nan 0.000 0.445 32 K N -1.595 118.851 120.400 0.077 0.000 2.007 32 K HA -0.123 4.194 4.320 -0.006 0.000 0.206 32 K C 1.885 178.539 176.600 0.090 0.000 1.047 32 K CA 1.453 57.782 56.287 0.069 0.000 0.937 32 K CB -0.375 32.167 32.500 0.069 0.000 0.718 32 K HN 0.361 nan 8.250 nan 0.000 0.438 33 F N 1.743 121.690 119.950 -0.006 0.000 2.091 33 F HA -0.298 4.228 4.527 -0.002 0.000 0.299 33 F C 2.590 178.388 175.800 -0.003 0.000 1.103 33 F CA 2.242 60.238 58.000 -0.006 0.000 1.228 33 F CB -0.825 38.171 39.000 -0.006 0.000 0.984 33 F HN 0.158 nan 8.300 nan 0.000 0.477 34 S N 0.315 115.999 115.700 -0.027 0.000 2.348 34 S HA -0.234 4.233 4.470 -0.006 0.000 0.221 34 S C 2.298 176.814 174.600 -0.140 0.000 1.033 34 S CA 1.391 59.517 58.200 -0.123 0.000 1.010 34 S CB -0.626 62.584 63.200 0.017 0.000 0.891 34 S HN 0.528 nan 8.310 nan 0.000 0.442 35 R N 0.697 121.156 120.500 -0.068 0.000 2.119 35 R HA -0.116 4.221 4.340 -0.006 0.000 0.246 35 R C 2.005 178.253 176.300 -0.087 0.000 1.146 35 R CA 1.985 58.051 56.100 -0.058 0.000 0.962 35 R CB -0.451 29.834 30.300 -0.025 0.000 0.863 35 R HN 0.595 nan 8.270 nan 0.000 0.442 36 D N -0.375 119.951 120.400 -0.123 0.000 2.137 36 D HA -0.095 4.542 4.640 -0.006 0.000 0.202 36 D C 1.968 178.169 176.300 -0.165 0.000 0.970 36 D CA 0.918 54.846 54.000 -0.120 0.000 0.837 36 D CB 0.027 40.773 40.800 -0.089 0.000 0.981 36 D HN 0.106 nan 8.370 nan 0.000 0.475 37 M N 0.930 120.350 119.600 -0.300 0.000 2.117 37 M HA -0.094 4.382 4.480 -0.006 0.000 0.262 37 M C 2.020 178.225 176.300 -0.159 0.000 1.065 37 M CA 1.141 56.270 55.300 -0.285 0.000 1.114 37 M CB -0.834 31.478 32.600 -0.480 0.000 1.361 37 M HN -0.054 nan 8.290 nan 0.000 0.408 38 K N 0.004 120.322 120.400 -0.137 0.000 2.032 38 K HA -0.153 4.163 4.320 -0.006 0.000 0.209 38 K C 1.884 178.460 176.600 -0.040 0.000 1.048 38 K CA 1.232 57.476 56.287 -0.072 0.000 0.927 38 K CB -0.144 32.321 32.500 -0.058 0.000 0.712 38 K HN 0.311 nan 8.250 nan 0.000 0.441 39 N N 0.954 119.627 118.700 -0.045 0.000 2.120 39 N HA -0.115 4.621 4.740 -0.006 0.000 0.188 39 N C 1.875 177.377 175.510 -0.012 0.000 1.024 39 N CA 1.086 54.126 53.050 -0.018 0.000 0.852 39 N CB -0.166 38.308 38.487 -0.023 0.000 1.003 39 N HN 0.170 nan 8.380 nan 0.000 0.424 40 I N 1.654 122.202 120.570 -0.036 0.000 2.127 40 I HA -0.296 3.871 4.170 -0.006 0.000 0.241 40 I C 1.821 177.925 176.117 -0.022 0.000 1.075 40 I CA 1.022 62.304 61.300 -0.030 0.000 1.334 40 I CB -0.453 37.518 38.000 -0.049 0.000 1.040 40 I HN 0.136 nan 8.210 nan 0.000 0.405 41 N N 0.763 119.447 118.700 -0.026 0.000 2.094 41 N HA -0.236 4.500 4.740 -0.006 0.000 0.191 41 N C 1.761 177.289 175.510 0.030 0.000 1.023 41 N CA 1.583 54.629 53.050 -0.007 0.000 0.857 41 N CB -0.309 38.175 38.487 -0.005 0.000 1.013 41 N HN 0.497 nan 8.380 nan 0.000 0.426 42 E N 0.265 120.501 120.200 0.060 0.000 2.072 42 E HA -0.012 4.334 4.350 -0.006 0.000 0.191 42 E C 1.888 178.541 176.600 0.089 0.000 0.985 42 E CA 0.715 57.209 56.400 0.156 0.000 0.801 42 E CB 0.108 29.901 29.700 0.154 0.000 0.750 42 E HN 0.233 nan 8.360 nan 0.000 0.452 43 S N 0.227 115.940 115.700 0.022 0.000 2.383 43 S HA -0.127 4.340 4.470 -0.006 0.000 0.227 43 S C 2.132 176.670 174.600 -0.104 0.000 1.026 43 S CA 0.717 58.900 58.200 -0.027 0.000 0.981 43 S CB -0.120 63.076 63.200 -0.008 0.000 0.818 43 S HN 0.058 nan 8.310 nan 0.000 0.472 44 V N 1.913 121.775 119.914 -0.087 0.000 2.219 44 V HA -0.243 3.873 4.120 -0.006 0.000 0.248 44 V C 2.709 178.667 176.094 -0.227 0.000 1.053 44 V CA 2.191 64.422 62.300 -0.116 0.000 1.009 44 V CB -1.669 30.112 31.823 -0.069 0.000 0.636 44 V HN 0.573 nan 8.190 nan 0.000 0.445 45 G N -0.590 108.041 108.800 -0.281 0.000 2.513 45 G HA2 -0.303 3.653 3.960 -0.006 0.000 0.219 45 G HA3 -0.303 3.653 3.960 -0.006 0.000 0.219 45 G C 1.778 176.028 174.900 -1.083 0.000 1.160 45 G CA 1.675 46.441 45.100 -0.557 0.000 0.767 45 G HN 0.703 nan 8.290 nan 0.000 0.571 46 A N 0.810 122.844 122.820 -1.309 0.000 1.881 46 A HA -0.135 4.182 4.320 -0.006 0.000 0.219 46 A C 2.501 179.804 177.584 -0.467 0.000 1.215 46 A CA 1.903 53.416 52.037 -0.873 0.000 0.648 46 A CB -0.719 18.085 19.000 -0.327 0.000 0.832 46 A HN 0.397 nan 8.150 nan 0.000 0.455 47 L N -0.863 120.165 121.223 -0.325 0.000 2.012 47 L HA -0.295 4.041 4.340 -0.006 0.000 0.210 47 L C 2.980 179.719 176.870 -0.217 0.000 1.073 47 L CA 1.870 56.576 54.840 -0.224 0.000 0.748 47 L CB -0.699 41.264 42.059 -0.159 0.000 0.891 47 L HN 0.517 nan 8.230 nan 0.000 0.431 48 Q N -0.582 119.079 119.800 -0.231 0.000 2.096 48 Q HA -0.182 4.155 4.340 -0.006 0.000 0.204 48 Q C 2.358 178.266 176.000 -0.153 0.000 0.982 48 Q CA 1.646 57.346 55.803 -0.173 0.000 0.850 48 Q CB -0.294 28.352 28.738 -0.152 0.000 0.901 48 Q HN 0.422 nan 8.270 nan 0.000 0.422 49 V N 1.241 121.035 119.914 -0.200 0.000 2.307 49 V HA -0.242 3.874 4.120 -0.006 0.000 0.245 49 V C 2.216 178.257 176.094 -0.088 0.000 1.045 49 V CA 1.511 63.747 62.300 -0.107 0.000 1.024 49 V CB -0.657 31.124 31.823 -0.070 0.000 0.651 49 V HN 0.305 nan 8.190 nan 0.000 0.449 50 L N 0.245 121.370 121.223 -0.163 0.000 2.083 50 L HA -0.198 4.138 4.340 -0.006 0.000 0.209 50 L C 2.418 179.191 176.870 -0.161 0.000 1.083 50 L CA 2.073 56.776 54.840 -0.228 0.000 0.752 50 L CB -0.985 40.868 42.059 -0.343 0.000 0.899 50 L HN 0.401 nan 8.230 nan 0.000 0.433 51 Q N -0.385 119.330 119.800 -0.141 0.000 2.077 51 Q HA -0.243 4.093 4.340 -0.006 0.000 0.206 51 Q C 2.232 178.200 176.000 -0.055 0.000 0.989 51 Q CA 2.630 58.368 55.803 -0.107 0.000 0.853 51 Q CB -0.188 28.485 28.738 -0.109 0.000 0.907 51 Q HN 0.698 nan 8.270 nan 0.000 0.418 52 I N 0.109 120.660 120.570 -0.031 0.000 2.193 52 I HA -0.230 3.936 4.170 -0.006 0.000 0.240 52 I C 2.507 178.658 176.117 0.056 0.000 1.084 52 I CA 0.770 62.075 61.300 0.009 0.000 1.365 52 I CB -0.588 37.420 38.000 0.013 0.000 1.064 52 I HN 0.248 nan 8.210 nan 0.000 0.410 53 A N 0.387 123.262 122.820 0.091 0.000 1.869 53 A HA -0.312 4.004 4.320 -0.006 0.000 0.218 53 A C 2.437 180.153 177.584 0.219 0.000 1.203 53 A CA 2.350 54.501 52.037 0.191 0.000 0.638 53 A CB -1.487 17.711 19.000 0.330 0.000 0.831 53 A HN 0.567 nan 8.150 nan 0.000 0.450 54 C N -0.897 118.518 119.300 0.192 0.000 2.410 54 C HA -0.073 4.384 4.460 -0.006 0.000 0.281 54 C C 2.728 177.776 174.990 0.097 0.000 1.318 54 C CA 1.300 60.412 59.018 0.157 0.000 1.776 54 C CB -1.176 26.584 27.740 0.034 0.000 1.942 54 C HN 0.601 nan 8.230 nan 0.000 0.508 55 K N 0.577 121.014 120.400 0.063 0.000 2.007 55 K HA -0.073 4.244 4.320 -0.006 0.000 0.206 55 K C 2.228 178.906 176.600 0.129 0.000 1.047 55 K CA 0.873 57.201 56.287 0.068 0.000 0.937 55 K CB -0.160 32.351 32.500 0.017 0.000 0.718 55 K HN 0.387 nan 8.250 nan 0.000 0.438 56 K N 0.861 121.327 120.400 0.111 0.000 2.089 56 K HA -0.187 4.130 4.320 -0.006 0.000 0.210 56 K C 2.079 178.760 176.600 0.135 0.000 1.048 56 K CA 1.099 57.453 56.287 0.112 0.000 0.926 56 K CB -0.331 32.229 32.500 0.099 0.000 0.714 56 K HN 0.054 nan 8.250 nan 0.000 0.448 57 L N 0.182 121.503 121.223 0.164 0.000 2.017 57 L HA -0.129 4.207 4.340 -0.006 0.000 0.208 57 L C 2.262 179.247 176.870 0.192 0.000 1.073 57 L CA 1.388 56.344 54.840 0.193 0.000 0.745 57 L CB -0.971 41.214 42.059 0.210 0.000 0.894 57 L HN 0.044 nan 8.230 nan 0.000 0.432 58 F N 0.703 120.655 119.950 0.002 0.000 2.046 58 F HA -0.279 4.245 4.527 -0.006 0.000 0.297 58 F C 2.462 178.281 175.800 0.033 0.000 1.123 58 F CA 1.810 59.792 58.000 -0.030 0.000 1.199 58 F CB -0.348 38.617 39.000 -0.059 0.000 0.972 58 F HN 0.236 nan 8.300 nan 0.000 0.474 59 N N 0.509 119.328 118.700 0.198 0.000 2.069 59 N HA -0.211 4.525 4.740 -0.006 0.000 0.191 59 N C 1.858 177.387 175.510 0.031 0.000 1.031 59 N CA 1.441 54.552 53.050 0.101 0.000 0.852 59 N CB -0.594 37.965 38.487 0.121 0.000 1.018 59 N HN 0.170 nan 8.380 nan 0.000 0.423 60 K N 1.045 121.481 120.400 0.060 0.000 2.152 60 K HA -0.051 4.265 4.320 -0.006 0.000 0.206 60 K C 2.028 178.647 176.600 0.032 0.000 1.048 60 K CA 1.232 57.548 56.287 0.048 0.000 0.933 60 K CB -0.273 32.268 32.500 0.069 0.000 0.721 60 K HN 0.302 nan 8.250 nan 0.000 0.447 61 S N -0.647 115.079 115.700 0.045 0.000 2.489 61 S HA -0.001 4.465 4.470 -0.006 0.000 0.228 61 S C 0.852 175.423 174.600 -0.049 0.000 0.995 61 S CA -0.056 58.180 58.200 0.060 0.000 0.934 61 S CB -0.273 63.106 63.200 0.298 0.000 0.771 61 S HN 0.176 nan 8.310 nan 0.000 0.522 62 M N 2.287 121.816 119.600 -0.118 0.000 2.303 62 M HA 0.333 4.809 4.480 -0.006 0.000 0.350 62 M C 1.315 177.580 176.300 -0.058 0.000 1.518 62 M CA 1.337 56.561 55.300 -0.127 0.000 1.070 62 M CB 0.050 32.580 32.600 -0.115 0.000 1.910 62 M HN 0.559 nan 8.290 nan 0.000 0.458 63 G N 3.224 111.994 108.800 -0.051 0.000 2.155 63 G HA2 -0.298 3.659 3.960 -0.006 0.000 0.257 63 G HA3 -0.298 3.659 3.960 -0.006 0.000 0.257 63 G C 0.462 175.347 174.900 -0.026 0.000 0.983 63 G CA 0.417 45.499 45.100 -0.030 0.000 0.676 63 G HN 0.721 nan 8.290 nan 0.000 0.528 64 L N 1.295 122.500 121.223 -0.029 0.000 2.129 64 L HA -0.075 4.261 4.340 -0.006 0.000 0.212 64 L C 2.745 179.597 176.870 -0.031 0.000 1.087 64 L CA 3.103 57.924 54.840 -0.032 0.000 0.757 64 L CB -0.384 41.650 42.059 -0.041 0.000 0.896 64 L HN 0.647 nan 8.230 nan 0.000 0.434 65 E N -1.874 118.310 120.200 -0.027 0.000 2.150 65 E HA -0.203 4.144 4.350 -0.006 0.000 0.193 65 E C 0.601 177.190 176.600 -0.018 0.000 0.985 65 E CA 0.969 57.355 56.400 -0.023 0.000 0.814 65 E CB -0.581 29.109 29.700 -0.017 0.000 0.752 65 E HN 0.473 nan 8.360 nan 0.000 0.466 66 D N 1.291 121.682 120.400 -0.016 0.000 2.856 66 D HA 0.119 4.755 4.640 -0.006 0.000 0.242 66 D C -0.380 175.912 176.300 -0.014 0.000 1.226 66 D CA 0.290 54.282 54.000 -0.013 0.000 0.855 66 D CB 0.097 40.891 40.800 -0.011 0.000 1.065 66 D HN -0.016 nan 8.370 nan 0.000 0.462 67 K N 0.104 120.494 120.400 -0.017 0.000 2.444 67 K HA 0.302 4.619 4.320 -0.006 0.000 0.252 67 K C -0.442 176.148 176.600 -0.018 0.000 0.993 67 K CA -0.812 55.465 56.287 -0.017 0.000 0.847 67 K CB 1.506 33.994 32.500 -0.020 0.000 1.340 67 K HN -0.139 nan 8.250 nan 0.000 0.446 68 D N 0.377 120.768 120.400 -0.016 0.000 2.362 68 D HA 0.088 4.724 4.640 -0.006 0.000 0.238 68 D C 1.254 177.542 176.300 -0.020 0.000 1.212 68 D CA 0.473 54.464 54.000 -0.016 0.000 0.902 68 D CB 0.645 41.437 40.800 -0.014 0.000 1.180 68 D HN 0.551 nan 8.370 nan 0.000 0.445 69 A N 1.254 124.062 122.820 -0.019 0.000 1.892 69 A HA -0.202 4.114 4.320 -0.006 0.000 0.218 69 A C 2.089 179.660 177.584 -0.023 0.000 1.188 69 A CA 1.398 53.422 52.037 -0.022 0.000 0.631 69 A CB -0.734 18.254 19.000 -0.020 0.000 0.822 69 A HN 0.597 nan 8.150 nan 0.000 0.447 70 L N -1.216 119.996 121.223 -0.019 0.000 2.005 70 L HA -0.238 4.098 4.340 -0.006 0.000 0.207 70 L C 2.957 179.816 176.870 -0.019 0.000 1.072 70 L CA 1.682 56.512 54.840 -0.018 0.000 0.744 70 L CB -0.972 41.079 42.059 -0.014 0.000 0.895 70 L HN 0.503 nan 8.230 nan 0.000 0.433 71 Q N 0.168 119.958 119.800 -0.017 0.000 2.045 71 Q HA -0.264 4.073 4.340 -0.006 0.000 0.206 71 Q C 2.400 178.386 176.000 -0.024 0.000 0.991 71 Q CA 1.969 57.762 55.803 -0.018 0.000 0.851 71 Q CB -0.436 28.293 28.738 -0.015 0.000 0.911 71 Q HN 0.563 nan 8.270 nan 0.000 0.418 72 A N 0.560 123.363 122.820 -0.029 0.000 1.908 72 A HA -0.235 4.081 4.320 -0.006 0.000 0.218 72 A C 2.303 179.861 177.584 -0.044 0.000 1.181 72 A CA 1.849 53.862 52.037 -0.040 0.000 0.627 72 A CB -0.769 18.205 19.000 -0.044 0.000 0.818 72 A HN 0.276 nan 8.150 nan 0.000 0.445 73 S N -0.271 115.407 115.700 -0.037 0.000 2.359 73 S HA -0.165 4.302 4.470 -0.006 0.000 0.223 73 S C 1.872 176.451 174.600 -0.034 0.000 1.039 73 S CA 1.588 59.766 58.200 -0.037 0.000 1.042 73 S CB -0.423 62.760 63.200 -0.029 0.000 0.915 73 S HN 0.478 nan 8.310 nan 0.000 0.439 74 I N 1.743 122.297 120.570 -0.027 0.000 2.151 74 I HA -0.189 3.977 4.170 -0.006 0.000 0.243 74 I C 2.159 178.262 176.117 -0.023 0.000 1.080 74 I CA 1.418 62.705 61.300 -0.021 0.000 1.339 74 I CB -1.447 36.544 38.000 -0.015 0.000 1.039 74 I HN 0.321 nan 8.210 nan 0.000 0.409 75 I N 0.416 120.969 120.570 -0.027 0.000 2.226 75 I HA -0.290 3.876 4.170 -0.006 0.000 0.245 75 I C 2.498 178.591 176.117 -0.041 0.000 1.100 75 I CA 1.314 62.597 61.300 -0.027 0.000 1.374 75 I CB -0.465 37.518 38.000 -0.029 0.000 1.057 75 I HN 0.207 nan 8.210 nan 0.000 0.413 76 K N 0.388 120.751 120.400 -0.060 0.000 2.147 76 K HA -0.237 4.079 4.320 -0.006 0.000 0.205 76 K C 2.182 178.745 176.600 -0.062 0.000 1.049 76 K CA 1.197 57.434 56.287 -0.082 0.000 0.936 76 K CB -0.096 32.348 32.500 -0.093 0.000 0.722 76 K HN 0.298 nan 8.250 nan 0.000 0.446 77 Q N 0.522 120.295 119.800 -0.045 0.000 2.084 77 Q HA -0.220 4.116 4.340 -0.006 0.000 0.202 77 Q C 1.826 177.809 176.000 -0.028 0.000 0.978 77 Q CA 1.588 57.370 55.803 -0.034 0.000 0.844 77 Q CB 0.131 28.854 28.738 -0.025 0.000 0.898 77 Q HN 0.105 nan 8.270 nan 0.000 0.426 78 E N 0.158 120.345 120.200 -0.022 0.000 2.158 78 E HA -0.074 4.273 4.350 -0.006 0.000 0.191 78 E C 1.822 178.418 176.600 -0.007 0.000 0.982 78 E CA 0.670 57.065 56.400 -0.009 0.000 0.823 78 E CB -0.197 29.503 29.700 -0.000 0.000 0.766 78 E HN 0.403 nan 8.360 nan 0.000 0.468 79 L N 0.064 121.277 121.223 -0.016 0.000 2.042 79 L HA -0.148 4.188 4.340 -0.006 0.000 0.210 79 L C 2.798 179.640 176.870 -0.046 0.000 1.076 79 L CA 1.549 56.382 54.840 -0.012 0.000 0.749 79 L CB -0.414 41.626 42.059 -0.033 0.000 0.893 79 L HN 0.142 nan 8.230 nan 0.000 0.432 80 R N 0.098 120.563 120.500 -0.057 0.000 2.092 80 R HA -0.137 4.199 4.340 -0.006 0.000 0.231 80 R C 2.158 178.424 176.300 -0.058 0.000 1.119 80 R CA 1.112 57.170 56.100 -0.070 0.000 0.970 80 R CB 0.042 30.308 30.300 -0.057 0.000 0.864 80 R HN 0.414 nan 8.270 nan 0.000 0.440 81 E N 0.457 120.638 120.200 -0.032 0.000 2.110 81 E HA -0.194 4.152 4.350 -0.006 0.000 0.193 81 E C 2.006 178.604 176.600 -0.003 0.000 0.988 81 E CA 0.863 57.255 56.400 -0.012 0.000 0.804 81 E CB -0.020 29.679 29.700 -0.002 0.000 0.745 81 E HN 0.319 nan 8.360 nan 0.000 0.458 82 I N 0.972 121.539 120.570 -0.005 0.000 2.179 82 I HA -0.196 3.971 4.170 -0.006 0.000 0.242 82 I C 2.569 178.681 176.117 -0.008 0.000 1.088 82 I CA 0.870 62.183 61.300 0.021 0.000 1.357 82 I CB -1.257 36.766 38.000 0.038 0.000 1.051 82 I HN -0.063 nan 8.210 nan 0.000 0.409 83 V N 0.774 120.592 119.914 -0.159 0.000 2.307 83 V HA -0.229 3.888 4.120 -0.006 0.000 0.245 83 V C 2.313 178.332 176.094 -0.125 0.000 1.045 83 V CA 1.609 63.660 62.300 -0.416 0.000 1.024 83 V CB -0.655 30.799 31.823 -0.615 0.000 0.651 83 V HN 0.422 nan 8.190 nan 0.000 0.449 84 E N 0.003 120.167 120.200 -0.061 0.000 2.418 84 E HA -0.127 4.219 4.350 -0.006 0.000 0.197 84 E C 1.414 178.042 176.600 0.047 0.000 1.026 84 E CA 0.656 57.059 56.400 0.005 0.000 0.862 84 E CB -0.057 29.639 29.700 -0.006 0.000 0.799 84 E HN 0.533 nan 8.360 nan 0.000 0.518 85 N N -0.312 118.423 118.700 0.058 0.000 2.282 85 N HA 0.001 4.737 4.740 -0.006 0.000 0.185 85 N C -0.313 175.265 175.510 0.114 0.000 1.099 85 N CA 0.033 53.127 53.050 0.074 0.000 0.878 85 N CB 0.381 38.902 38.487 0.057 0.000 0.993 85 N HN 0.021 nan 8.380 nan 0.000 0.481 86 C N 3.025 122.428 119.300 0.172 0.000 2.520 86 C HA 0.418 4.875 4.460 -0.006 0.000 0.369 86 C C -0.078 175.035 174.990 0.204 0.000 1.244 86 C CA -0.220 58.936 59.018 0.230 0.000 1.677 86 C CB -2.052 25.946 27.740 0.430 0.000 2.324 86 C HN 0.428 nan 8.230 nan 0.000 0.557 87 Q N 4.834 124.735 119.800 0.168 0.000 2.511 87 Q HA 0.803 5.139 4.340 -0.006 0.000 0.289 87 Q C -1.343 174.798 176.000 0.235 0.000 1.021 87 Q CA -0.564 55.338 55.803 0.166 0.000 0.785 87 Q CB 1.373 30.179 28.738 0.113 0.000 1.472 87 Q HN 0.593 nan 8.270 nan 0.000 0.411 88 F N 1.993 121.956 119.950 0.022 0.000 2.604 88 F HA 0.497 5.020 4.527 -0.006 0.000 0.316 88 F C -0.984 174.821 175.800 0.009 0.000 1.136 88 F CA -0.984 57.023 58.000 0.010 0.000 0.989 88 F CB 1.515 40.514 39.000 -0.001 0.000 1.258 88 F HN 0.729 nan 8.300 nan 0.000 0.451 89 L N 6.053 126.931 121.223 -0.575 0.000 3.677 89 L HA -0.261 4.075 4.340 -0.006 0.000 0.464 89 L C 0.963 177.754 176.870 -0.131 0.000 1.278 89 L CA 0.568 55.188 54.840 -0.367 0.000 0.806 89 L CB -1.958 39.898 42.059 -0.338 0.000 1.610 89 L HN 1.264 nan 8.230 nan 0.000 0.867 90 A N -0.971 121.796 122.820 -0.088 0.000 2.765 90 A HA -0.242 4.075 4.320 -0.006 0.000 0.286 90 A C 0.786 178.374 177.584 0.007 0.000 1.457 90 A CA 1.772 53.792 52.037 -0.027 0.000 0.899 90 A CB -1.206 17.774 19.000 -0.032 0.000 0.983 90 A HN 1.363 nan 8.150 nan 0.000 0.584 91 S N -0.968 114.750 115.700 0.030 0.000 2.542 91 S HA 0.788 5.255 4.470 -0.006 0.000 0.293 91 S C -2.611 172.043 174.600 0.090 0.000 1.089 91 S CA -1.304 56.929 58.200 0.056 0.000 0.961 91 S CB 1.860 65.091 63.200 0.052 0.000 1.062 91 S HN 0.111 nan 8.310 nan 0.000 0.483 92 P HA 0.272 nan 4.420 nan 0.000 0.274 92 P C 0.135 177.503 177.300 0.114 0.000 1.264 92 P CA -0.296 62.875 63.100 0.117 0.000 0.795 92 P CB 0.387 32.156 31.700 0.113 0.000 1.064 93 L N -2.688 118.611 121.223 0.126 0.000 2.885 93 L HA 0.277 4.614 4.340 -0.006 0.000 0.251 93 L C 0.444 177.249 176.870 -0.108 0.000 1.071 93 L CA 0.044 54.881 54.840 -0.003 0.000 0.956 93 L CB 0.050 42.067 42.059 -0.071 0.000 1.483 93 L HN 0.216 nan 8.230 nan 0.000 0.525 94 F N 1.309 121.293 119.950 0.056 0.000 2.382 94 F HA 0.168 4.692 4.527 -0.005 0.000 0.331 94 F C 0.755 176.592 175.800 0.062 0.000 1.121 94 F CA -0.206 57.833 58.000 0.064 0.000 1.183 94 F CB 0.467 39.512 39.000 0.075 0.000 1.207 94 F HN 0.046 nan 8.300 nan 0.000 0.555 95 D N 0.907 121.453 120.400 0.244 0.000 2.800 95 D HA -0.169 4.467 4.640 -0.006 0.000 0.232 95 D C -0.695 175.668 176.300 0.105 0.000 1.137 95 D CA 0.918 55.014 54.000 0.160 0.000 0.718 95 D CB -1.482 39.408 40.800 0.151 0.000 1.084 95 D HN 0.495 nan 8.370 nan 0.000 0.432 96 T N 0.209 114.810 114.554 0.077 0.000 3.032 96 T HA 0.277 4.623 4.350 -0.006 0.000 0.312 96 T C -0.214 174.501 174.700 0.026 0.000 1.078 96 T CA -0.691 61.439 62.100 0.049 0.000 1.028 96 T CB 2.565 71.462 68.868 0.049 0.000 1.091 96 T HN 0.032 nan 8.240 nan 0.000 0.457 97 Q N 3.087 122.904 119.800 0.028 0.000 2.307 97 Q HA 0.347 4.683 4.340 -0.006 0.000 0.261 97 Q C -0.841 175.167 176.000 0.014 0.000 1.051 97 Q CA -0.235 55.581 55.803 0.022 0.000 0.911 97 Q CB 0.202 28.956 28.738 0.027 0.000 1.227 97 Q HN 0.544 nan 8.270 nan 0.000 0.418 98 L N 4.580 125.803 121.223 0.000 0.000 2.257 98 L HA 0.404 4.740 4.340 -0.006 0.000 0.290 98 L C -0.300 176.577 176.870 0.011 0.000 1.044 98 L CA -0.777 54.060 54.840 -0.005 0.000 0.810 98 L CB 0.692 42.726 42.059 -0.041 0.000 1.193 98 L HN 0.603 nan 8.230 nan 0.000 0.425 99 N N 4.458 123.169 118.700 0.019 0.000 2.466 99 N HA 0.650 5.387 4.740 -0.006 0.000 0.294 99 N C -0.874 174.658 175.510 0.037 0.000 1.129 99 N CA -0.429 52.640 53.050 0.032 0.000 0.931 99 N CB 3.025 41.524 38.487 0.020 0.000 1.193 99 N HN 0.528 nan 8.380 nan 0.000 0.500 100 I N 0.029 120.638 120.570 0.065 0.000 2.610 100 I HA 0.486 4.652 4.170 -0.006 0.000 0.289 100 I C -1.250 174.909 176.117 0.070 0.000 1.163 100 I CA -0.713 60.630 61.300 0.071 0.000 1.044 100 I CB 1.462 39.515 38.000 0.089 0.000 1.251 100 I HN 0.572 nan 8.210 nan 0.000 0.424 101 A N 8.419 131.252 122.820 0.022 0.000 2.260 101 A HA 0.782 5.098 4.320 -0.006 0.000 0.308 101 A C -0.739 176.850 177.584 0.008 0.000 1.254 101 A CA -0.320 51.704 52.037 -0.021 0.000 0.874 101 A CB 0.222 19.201 19.000 -0.035 0.000 1.153 101 A HN 0.627 nan 8.150 nan 0.000 0.527 102 I N 2.917 123.487 120.570 0.000 0.000 2.521 102 I HA 0.248 4.414 4.170 -0.006 0.000 0.277 102 I C -0.121 175.991 176.117 -0.009 0.000 1.054 102 I CA -0.502 60.821 61.300 0.038 0.000 1.117 102 I CB 0.825 38.923 38.000 0.164 0.000 1.217 102 I HN 0.785 nan 8.210 nan 0.000 0.469 103 N N 5.465 124.155 118.700 -0.016 0.000 2.726 103 N HA -0.182 4.555 4.740 -0.006 0.000 0.253 103 N C -0.205 175.283 175.510 -0.036 0.000 1.059 103 N CA 0.915 53.955 53.050 -0.018 0.000 0.701 103 N CB -0.366 38.108 38.487 -0.021 0.000 0.899 103 N HN 0.862 nan 8.380 nan 0.000 0.548 104 D N -1.926 118.448 120.400 -0.043 0.000 2.328 104 D HA -0.173 4.463 4.640 -0.006 0.000 0.167 104 D C 0.171 176.403 176.300 -0.112 0.000 1.205 104 D CA 1.528 55.493 54.000 -0.058 0.000 1.128 104 D CB -0.579 40.197 40.800 -0.040 0.000 1.157 104 D HN 0.603 nan 8.370 nan 0.000 0.468 105 E N 0.268 120.366 120.200 -0.170 0.000 2.343 105 E HA 0.474 4.820 4.350 -0.006 0.000 0.269 105 E C 0.280 176.590 176.600 -0.483 0.000 1.047 105 E CA -0.236 55.950 56.400 -0.356 0.000 0.874 105 E CB 1.346 30.758 29.700 -0.479 0.000 1.033 105 E HN 0.242 nan 8.360 nan 0.000 0.409 106 I N 3.523 123.770 120.570 -0.538 0.000 2.362 106 I HA 0.221 4.387 4.170 -0.006 0.000 0.289 106 I C -1.003 174.831 176.117 -0.471 0.000 0.994 106 I CA -0.532 60.535 61.300 -0.388 0.000 1.158 106 I CB 0.579 38.470 38.000 -0.182 0.000 1.315 106 I HN 0.290 nan 8.210 nan 0.000 0.451 107 F N 4.419 124.385 119.950 0.028 0.000 2.449 107 F HA 0.465 4.987 4.527 -0.008 0.000 0.342 107 F C 0.372 176.178 175.800 0.010 0.000 1.127 107 F CA -0.438 57.580 58.000 0.029 0.000 0.975 107 F CB 1.805 40.838 39.000 0.056 0.000 1.146 107 F HN 0.254 nan 8.300 nan 0.000 0.444 108 S N 4.229 120.045 115.700 0.193 0.000 2.689 108 S HA 0.918 5.384 4.470 -0.006 0.000 0.306 108 S C -0.666 173.978 174.600 0.073 0.000 1.104 108 S CA -0.796 57.463 58.200 0.099 0.000 0.973 108 S CB 2.119 65.356 63.200 0.060 0.000 1.121 108 S HN 0.665 nan 8.310 nan 0.000 0.523 109 M N 1.176 120.796 119.600 0.032 0.000 2.449 109 M HA 0.605 5.082 4.480 -0.006 0.000 0.291 109 M C -2.306 173.991 176.300 -0.006 0.000 1.148 109 M CA -0.579 54.725 55.300 0.008 0.000 0.925 109 M CB 1.268 33.854 32.600 -0.023 0.000 1.767 109 M HN 0.686 nan 8.290 nan 0.000 0.503 110 I N 3.262 123.837 120.570 0.009 0.000 2.509 110 I HA 0.708 4.874 4.170 -0.006 0.000 0.293 110 I C -1.550 174.588 176.117 0.034 0.000 1.020 110 I CA -1.072 60.240 61.300 0.020 0.000 1.088 110 I CB 2.230 40.262 38.000 0.053 0.000 1.267 110 I HN 0.712 nan 8.210 nan 0.000 0.430 111 V N 7.932 127.854 119.914 0.014 0.000 2.275 111 V HA 0.229 4.346 4.120 -0.006 0.000 0.272 111 V C 0.274 176.542 176.094 0.289 0.000 1.028 111 V CA -0.615 61.742 62.300 0.095 0.000 0.810 111 V CB 0.948 32.704 31.823 -0.112 0.000 1.043 111 V HN 0.503 nan 8.190 nan 0.000 0.453 112 V N 3.623 123.747 119.914 0.350 0.000 2.901 112 V HA -0.034 4.082 4.120 -0.006 0.000 0.307 112 V C 1.230 177.548 176.094 0.373 0.000 1.084 112 V CA -0.080 62.392 62.300 0.288 0.000 1.184 112 V CB 0.377 32.294 31.823 0.157 0.000 0.941 112 V HN 0.943 nan 8.190 nan 0.000 0.493 113 N N 6.432 125.286 118.700 0.256 0.000 2.394 113 N HA -0.024 4.712 4.740 -0.006 0.000 0.277 113 N C -1.272 174.328 175.510 0.151 0.000 1.346 113 N CA -0.998 52.153 53.050 0.167 0.000 0.910 113 N CB 0.960 39.490 38.487 0.072 0.000 1.201 113 N HN 0.449 nan 8.380 nan 0.000 0.488 114 P HA -0.056 nan 4.420 nan 0.000 0.242 114 P C 1.075 178.535 177.300 0.266 0.000 1.197 114 P CA 0.583 63.901 63.100 0.365 0.000 0.765 114 P CB 0.219 32.243 31.700 0.539 0.000 0.936 115 L N -0.589 120.674 121.223 0.067 0.000 2.478 115 L HA -0.006 4.330 4.340 -0.006 0.000 0.223 115 L C 1.675 178.506 176.870 -0.065 0.000 1.140 115 L CA 0.645 55.454 54.840 -0.052 0.000 0.842 115 L CB -0.796 41.218 42.059 -0.075 0.000 0.953 115 L HN -0.085 nan 8.230 nan 0.000 0.452 116 D N 1.390 121.779 120.400 -0.019 0.000 2.219 116 D HA -0.084 4.553 4.640 -0.006 0.000 0.205 116 D C 1.393 177.668 176.300 -0.042 0.000 0.970 116 D CA 1.153 55.134 54.000 -0.031 0.000 0.851 116 D CB 0.029 40.815 40.800 -0.023 0.000 0.943 116 D HN 0.421 nan 8.370 nan 0.000 0.488 117 L N -0.889 120.322 121.223 -0.020 0.000 3.108 117 L HA 0.367 4.703 4.340 -0.006 0.000 0.251 117 L C 1.325 178.100 176.870 -0.158 0.000 1.315 117 L CA -0.205 54.629 54.840 -0.009 0.000 1.048 117 L CB 0.003 42.125 42.059 0.104 0.000 1.432 117 L HN -0.221 nan 8.230 nan 0.000 0.543 118 L N -0.536 120.518 121.223 -0.282 0.000 2.156 118 L HA 0.003 4.339 4.340 -0.006 0.000 0.208 118 L C 2.359 179.071 176.870 -0.263 0.000 1.095 118 L CA 0.814 55.384 54.840 -0.450 0.000 0.770 118 L CB -0.150 41.692 42.059 -0.361 0.000 0.914 118 L HN 0.460 nan 8.230 nan 0.000 0.439 119 E N -0.377 119.734 120.200 -0.148 0.000 2.072 119 E HA -0.134 4.213 4.350 -0.006 0.000 0.190 119 E C 0.991 177.556 176.600 -0.058 0.000 0.982 119 E CA 0.518 56.862 56.400 -0.092 0.000 0.803 119 E CB -0.529 29.132 29.700 -0.065 0.000 0.755 119 E HN 0.263 nan 8.360 nan 0.000 0.453 120 N N 2.094 120.774 118.700 -0.034 0.000 3.178 120 N HA 0.003 4.739 4.740 -0.006 0.000 0.300 120 N C 0.721 176.264 175.510 0.054 0.000 1.242 120 N CA -0.043 53.013 53.050 0.010 0.000 1.192 120 N CB 0.161 38.663 38.487 0.025 0.000 1.463 120 N HN -0.142 nan 8.380 nan 0.000 0.539 121 V N 0.414 120.346 119.914 0.030 0.000 2.944 121 V HA -0.185 3.931 4.120 -0.006 0.000 0.265 121 V C 2.183 178.381 176.094 0.173 0.000 1.125 121 V CA 1.898 64.255 62.300 0.095 0.000 1.145 121 V CB -0.883 30.958 31.823 0.029 0.000 0.725 121 V HN 0.517 nan 8.190 nan 0.000 0.510 122 G N -0.508 108.363 108.800 0.117 0.000 2.437 122 G HA2 -0.094 3.862 3.960 -0.006 0.000 0.212 122 G HA3 -0.094 3.862 3.960 -0.006 0.000 0.212 122 G C 1.389 176.367 174.900 0.130 0.000 1.174 122 G CA 0.319 45.481 45.100 0.104 0.000 0.811 122 G HN 0.508 nan 8.290 nan 0.000 0.537 123 E N -0.525 119.754 120.200 0.132 0.000 2.265 123 E HA -0.083 4.264 4.350 -0.006 0.000 0.196 123 E C 1.855 178.586 176.600 0.218 0.000 0.996 123 E CA 0.406 56.889 56.400 0.139 0.000 0.832 123 E CB -0.115 29.642 29.700 0.096 0.000 0.756 123 E HN 0.452 nan 8.360 nan 0.000 0.491 124 F N 1.465 121.462 119.950 0.078 0.000 2.094 124 F HA -0.090 4.434 4.527 -0.006 0.000 0.291 124 F C 2.129 178.032 175.800 0.172 0.000 1.109 124 F CA 1.377 59.444 58.000 0.111 0.000 1.221 124 F CB -0.165 38.864 39.000 0.048 0.000 1.014 124 F HN -0.144 nan 8.300 nan 0.000 0.473 125 Q N 0.103 119.888 119.800 -0.025 0.000 2.170 125 Q HA -0.141 4.196 4.340 -0.006 0.000 0.203 125 Q C 2.341 178.474 176.000 0.222 0.000 0.976 125 Q CA 1.432 57.219 55.803 -0.026 0.000 0.858 125 Q CB -0.458 28.221 28.738 -0.099 0.000 0.907 125 Q HN 0.530 nan 8.270 nan 0.000 0.433 126 A N -0.011 122.901 122.820 0.154 0.000 1.930 126 A HA -0.193 4.123 4.320 -0.006 0.000 0.217 126 A C 1.838 179.492 177.584 0.117 0.000 1.175 126 A CA 1.034 53.152 52.037 0.135 0.000 0.627 126 A CB -0.651 18.420 19.000 0.118 0.000 0.815 126 A HN 0.473 nan 8.150 nan 0.000 0.443 127 Y N 0.756 121.057 120.300 0.001 0.000 2.163 127 Y HA -0.147 4.399 4.550 -0.006 0.000 0.288 127 Y C 1.923 177.800 175.900 -0.040 0.000 1.136 127 Y CA 1.691 59.785 58.100 -0.010 0.000 1.147 127 Y CB -0.414 38.058 38.460 0.020 0.000 0.987 127 Y HN 0.229 nan 8.280 nan 0.000 0.509 128 L N 0.158 121.305 121.223 -0.127 0.000 1.971 128 L HA -0.281 4.056 4.340 -0.006 0.000 0.215 128 L C 2.556 179.287 176.870 -0.231 0.000 1.072 128 L CA 2.221 56.948 54.840 -0.189 0.000 0.758 128 L CB -0.905 41.120 42.059 -0.057 0.000 0.889 128 L HN 0.236 nan 8.230 nan 0.000 0.433 129 E N 0.359 120.446 120.200 -0.189 0.000 2.118 129 E HA -0.285 4.061 4.350 -0.006 0.000 0.195 129 E C 2.035 178.513 176.600 -0.202 0.000 0.992 129 E CA 1.687 57.926 56.400 -0.268 0.000 0.804 129 E CB 0.052 29.619 29.700 -0.221 0.000 0.741 129 E HN 0.700 nan 8.360 nan 0.000 0.458 130 E N -0.120 119.982 120.200 -0.164 0.000 2.072 130 E HA -0.158 4.188 4.350 -0.006 0.000 0.190 130 E C 2.010 178.482 176.600 -0.213 0.000 0.982 130 E CA 0.560 56.870 56.400 -0.149 0.000 0.803 130 E CB -0.051 29.604 29.700 -0.076 0.000 0.755 130 E HN -0.032 nan 8.360 nan 0.000 0.453 131 K N 0.562 120.760 120.400 -0.337 0.000 2.062 131 K HA -0.029 4.287 4.320 -0.006 0.000 0.205 131 K C 2.070 178.517 176.600 -0.254 0.000 1.051 131 K CA 0.463 56.541 56.287 -0.349 0.000 0.941 131 K CB -0.457 31.721 32.500 -0.537 0.000 0.719 131 K HN 0.167 nan 8.250 nan 0.000 0.440 132 L N 2.030 123.103 121.223 -0.249 0.000 2.187 132 L HA -0.182 4.154 4.340 -0.006 0.000 0.213 132 L C 1.375 178.134 176.870 -0.186 0.000 1.100 132 L CA 1.659 56.371 54.840 -0.214 0.000 0.765 132 L CB -0.778 41.131 42.059 -0.250 0.000 0.904 132 L HN 0.165 nan 8.230 nan 0.000 0.437 133 N N -1.082 117.510 118.700 -0.180 0.000 2.336 133 N HA -0.076 4.660 4.740 -0.006 0.000 0.177 133 N C 1.693 177.118 175.510 -0.142 0.000 1.018 133 N CA 0.628 53.588 53.050 -0.151 0.000 0.878 133 N CB -0.009 38.395 38.487 -0.139 0.000 0.997 133 N HN 0.355 nan 8.380 nan 0.000 0.433 134 E N 0.714 120.824 120.200 -0.149 0.000 2.070 134 E HA -0.157 4.189 4.350 -0.006 0.000 0.197 134 E C 1.810 178.327 176.600 -0.138 0.000 1.004 134 E CA 0.878 57.193 56.400 -0.142 0.000 0.805 134 E CB -0.144 29.473 29.700 -0.137 0.000 0.744 134 E HN 0.340 nan 8.360 nan 0.000 0.451 135 I N 1.146 121.632 120.570 -0.141 0.000 2.091 135 I HA -0.331 3.835 4.170 -0.006 0.000 0.239 135 I C 2.742 178.792 176.117 -0.113 0.000 1.061 135 I CA 1.305 62.528 61.300 -0.128 0.000 1.317 135 I CB -0.442 37.474 38.000 -0.140 0.000 1.031 135 I HN 0.059 nan 8.210 nan 0.000 0.401 136 K N 0.768 121.099 120.400 -0.114 0.000 2.152 136 K HA -0.216 4.101 4.320 -0.006 0.000 0.206 136 K C 1.906 178.453 176.600 -0.089 0.000 1.048 136 K CA 1.472 57.701 56.287 -0.097 0.000 0.933 136 K CB 0.031 32.471 32.500 -0.100 0.000 0.721 136 K HN 0.340 nan 8.250 nan 0.000 0.447 137 E N 0.471 120.605 120.200 -0.110 0.000 2.112 137 E HA -0.130 4.217 4.350 -0.006 0.000 0.190 137 E C 1.968 178.494 176.600 -0.123 0.000 0.979 137 E CA 0.460 56.784 56.400 -0.127 0.000 0.814 137 E CB -0.033 29.565 29.700 -0.169 0.000 0.762 137 E HN 0.184 nan 8.360 nan 0.000 0.460 138 L N 0.854 122.005 121.223 -0.121 0.000 2.072 138 L HA -0.053 4.283 4.340 -0.006 0.000 0.205 138 L C 2.215 179.072 176.870 -0.021 0.000 1.079 138 L CA 1.169 55.949 54.840 -0.101 0.000 0.752 138 L CB -0.461 41.539 42.059 -0.098 0.000 0.906 138 L HN 0.044 nan 8.230 nan 0.000 0.436 139 L N -1.062 120.138 121.223 -0.038 0.000 2.017 139 L HA -0.114 4.222 4.340 -0.006 0.000 0.208 139 L C 2.508 179.377 176.870 -0.003 0.000 1.073 139 L CA 1.345 56.170 54.840 -0.026 0.000 0.745 139 L CB -1.440 40.590 42.059 -0.048 0.000 0.894 139 L HN 0.413 nan 8.230 nan 0.000 0.432 140 G N -1.169 107.627 108.800 -0.006 0.000 2.442 140 G HA2 -0.346 3.611 3.960 -0.006 0.000 0.219 140 G HA3 -0.346 3.611 3.960 -0.006 0.000 0.219 140 G C 1.489 176.437 174.900 0.081 0.000 1.141 140 G CA 0.661 45.770 45.100 0.015 0.000 0.763 140 G HN 0.258 nan 8.290 nan 0.000 0.554 141 Y N 0.725 120.969 120.300 -0.093 0.000 2.200 141 Y HA -0.016 4.531 4.550 -0.005 0.000 0.290 141 Y C 2.523 178.400 175.900 -0.039 0.000 1.137 141 Y CA 1.008 59.053 58.100 -0.093 0.000 1.163 141 Y CB -0.555 37.792 38.460 -0.188 0.000 0.988 141 Y HN 0.164 nan 8.280 nan 0.000 0.518 142 L N 0.111 121.345 121.223 0.018 0.000 2.046 142 L HA -0.154 4.183 4.340 -0.006 0.000 0.208 142 L C 2.411 179.261 176.870 -0.034 0.000 1.077 142 L CA 2.497 57.316 54.840 -0.034 0.000 0.747 142 L CB -1.243 40.821 42.059 0.007 0.000 0.896 142 L HN 0.270 nan 8.230 nan 0.000 0.432 143 S N -1.698 113.995 115.700 -0.011 0.000 2.423 143 S HA -0.146 4.321 4.470 -0.006 0.000 0.231 143 S C 1.810 176.403 174.600 -0.011 0.000 1.014 143 S CA 0.970 59.164 58.200 -0.009 0.000 0.965 143 S CB -0.595 62.602 63.200 -0.005 0.000 0.785 143 S HN 0.622 nan 8.310 nan 0.000 0.495 144 E N 1.559 121.752 120.200 -0.012 0.000 2.072 144 E HA -0.058 4.289 4.350 -0.006 0.000 0.191 144 E C 2.036 178.615 176.600 -0.035 0.000 0.985 144 E CA 1.298 57.690 56.400 -0.012 0.000 0.801 144 E CB -0.136 29.571 29.700 0.011 0.000 0.750 144 E HN 0.594 nan 8.360 nan 0.000 0.452 145 S N 0.595 116.250 115.700 -0.074 0.000 2.423 145 S HA -0.066 4.400 4.470 -0.006 0.000 0.231 145 S C 1.031 175.614 174.600 -0.028 0.000 1.014 145 S CA 0.462 58.616 58.200 -0.076 0.000 0.965 145 S CB -0.099 63.028 63.200 -0.122 0.000 0.785 145 S HN 0.077 nan 8.310 nan 0.000 0.495 146 L N 0.000 121.215 121.223 -0.014 0.000 2.949 146 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 146 L CA 0.000 54.846 54.840 0.011 0.000 0.813 146 L CB 0.000 42.067 42.059 0.014 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502