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 3lnz_1_K DATA FIRST_RESID 26 DATA SEQUENCE TLVRPKPLLL KLLKSVGAQK DTYTMKEVLF YLGQYIMTKR LYDEKQQHIV DATA SEQUENCE YCSNDLLGDL FGVPSFSVKE HRKIYTMIYR NLV 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 26 T HA 0.000 nan 4.350 nan 0.000 0.228 26 T C 0.000 174.739 174.700 0.065 0.000 1.109 26 T CA 0.000 62.131 62.100 0.051 0.000 1.349 26 T CB 0.000 68.900 68.868 0.053 0.000 0.612 27 L N 1.929 123.187 121.223 0.058 0.000 2.289 27 L HA 0.770 5.112 4.340 0.003 0.000 0.285 27 L C 0.574 177.494 176.870 0.084 0.000 1.049 27 L CA -1.193 53.687 54.840 0.067 0.000 0.804 27 L CB 1.484 43.563 42.059 0.033 0.000 1.195 27 L HN 0.783 nan 8.230 nan 0.000 0.428 28 V N 1.207 121.190 119.914 0.115 0.000 2.850 28 V HA 0.632 4.754 4.120 0.003 0.000 0.315 28 V C -0.355 175.819 176.094 0.133 0.000 1.064 28 V CA -0.946 61.427 62.300 0.121 0.000 0.979 28 V CB 1.841 33.738 31.823 0.122 0.000 1.039 28 V HN 0.880 nan 8.190 nan 0.000 0.452 29 R N 2.745 123.311 120.500 0.110 0.000 2.358 29 R HA 0.521 4.862 4.340 0.003 0.000 0.309 29 R C -2.868 173.487 176.300 0.091 0.000 1.026 29 R CA -1.884 54.279 56.100 0.104 0.000 0.909 29 R CB 1.816 32.156 30.300 0.067 0.000 1.153 29 R HN 0.605 nan 8.270 nan 0.000 0.515 30 P HA -0.033 nan 4.420 nan 0.000 0.267 30 P C -0.778 176.543 177.300 0.035 0.000 1.201 30 P CA 0.168 63.295 63.100 0.045 0.000 0.775 30 P CB 0.706 32.420 31.700 0.023 0.000 0.854 31 K N 3.826 124.237 120.400 0.018 0.000 2.148 31 K HA 0.244 4.565 4.320 0.003 0.000 0.239 31 K C -1.368 175.233 176.600 0.001 0.000 1.018 31 K CA -1.458 54.838 56.287 0.016 0.000 0.923 31 K CB -0.256 32.256 32.500 0.020 0.000 1.117 31 K HN 0.273 nan 8.250 nan 0.000 0.477 32 P HA -0.190 nan 4.420 nan 0.000 0.214 32 P C 1.090 178.375 177.300 -0.026 0.000 1.163 32 P CA 1.223 64.318 63.100 -0.008 0.000 0.889 32 P CB 0.113 31.811 31.700 -0.003 0.000 0.790 33 L N -1.364 119.842 121.223 -0.029 0.000 2.042 33 L HA -0.148 4.194 4.340 0.003 0.000 0.210 33 L C 2.536 179.350 176.870 -0.093 0.000 1.076 33 L CA 1.515 56.325 54.840 -0.050 0.000 0.749 33 L CB -2.037 40.000 42.059 -0.037 0.000 0.893 33 L HN -0.046 nan 8.230 nan 0.000 0.432 34 L N -1.147 120.024 121.223 -0.087 0.000 2.017 34 L HA -0.180 4.162 4.340 0.003 0.000 0.208 34 L C 2.362 179.144 176.870 -0.147 0.000 1.073 34 L CA 1.509 56.270 54.840 -0.131 0.000 0.745 34 L CB -0.862 41.142 42.059 -0.091 0.000 0.894 34 L HN 0.200 nan 8.230 nan 0.000 0.432 35 L N 0.218 121.388 121.223 -0.089 0.000 1.990 35 L HA -0.275 4.067 4.340 0.003 0.000 0.213 35 L C 2.661 179.478 176.870 -0.088 0.000 1.072 35 L CA 2.380 57.179 54.840 -0.069 0.000 0.755 35 L CB -0.943 41.112 42.059 -0.008 0.000 0.889 35 L HN 0.435 nan 8.230 nan 0.000 0.432 36 K N -0.693 119.663 120.400 -0.075 0.000 2.074 36 K HA -0.255 4.066 4.320 0.003 0.000 0.209 36 K C 2.283 178.821 176.600 -0.103 0.000 1.048 36 K CA 2.182 58.429 56.287 -0.067 0.000 0.926 36 K CB -0.434 32.036 32.500 -0.050 0.000 0.713 36 K HN 0.475 nan 8.250 nan 0.000 0.444 37 L N 1.003 122.116 121.223 -0.184 0.000 2.017 37 L HA -0.190 4.152 4.340 0.003 0.000 0.208 37 L C 2.158 178.872 176.870 -0.259 0.000 1.073 37 L CA 1.233 55.877 54.840 -0.327 0.000 0.745 37 L CB -0.144 41.593 42.059 -0.537 0.000 0.894 37 L HN 0.231 nan 8.230 nan 0.000 0.432 38 L N -0.317 120.760 121.223 -0.243 0.000 2.093 38 L HA -0.193 4.149 4.340 0.003 0.000 0.208 38 L C 2.632 179.367 176.870 -0.226 0.000 1.085 38 L CA 1.233 55.919 54.840 -0.258 0.000 0.755 38 L CB -0.577 41.223 42.059 -0.431 0.000 0.904 38 L HN 0.155 nan 8.230 nan 0.000 0.435 39 K N -0.002 120.306 120.400 -0.153 0.000 2.211 39 K HA -0.101 4.220 4.320 0.003 0.000 0.203 39 K C 2.255 178.839 176.600 -0.027 0.000 1.050 39 K CA 1.528 57.760 56.287 -0.092 0.000 0.945 39 K CB -0.204 32.268 32.500 -0.047 0.000 0.732 39 K HN 0.411 nan 8.250 nan 0.000 0.451 40 S N 0.625 116.332 115.700 0.012 0.000 2.547 40 S HA -0.052 4.420 4.470 0.003 0.000 0.235 40 S C 1.518 176.191 174.600 0.122 0.000 0.980 40 S CA 0.814 59.062 58.200 0.079 0.000 0.941 40 S CB -0.272 63.007 63.200 0.131 0.000 0.763 40 S HN 0.141 nan 8.310 nan 0.000 0.532 41 V N -3.916 116.076 119.914 0.130 0.000 3.078 41 V HA 0.818 4.940 4.120 0.003 0.000 0.344 41 V C 1.089 177.308 176.094 0.208 0.000 1.409 41 V CA -0.086 62.324 62.300 0.184 0.000 1.146 41 V CB -0.496 31.494 31.823 0.278 0.000 1.126 41 V HN 0.579 nan 8.190 nan 0.000 0.513 42 G N 0.134 108.987 108.800 0.087 0.000 2.352 42 G HA2 0.018 3.980 3.960 0.003 0.000 0.204 42 G HA3 0.018 3.980 3.960 0.003 0.000 0.204 42 G C 0.657 175.511 174.900 -0.076 0.000 1.004 42 G CA -0.019 45.142 45.100 0.102 0.000 0.648 42 G HN 1.645 nan 8.290 nan 0.000 0.491 43 A N 0.022 122.505 122.820 -0.563 0.000 2.547 43 A HA 0.563 4.885 4.320 0.003 0.000 0.233 43 A C 1.026 178.528 177.584 -0.138 0.000 1.067 43 A CA 1.831 53.483 52.037 -0.640 0.000 0.763 43 A CB 0.249 18.720 19.000 -0.882 0.000 1.007 43 A HN 0.598 nan 8.150 nan 0.000 0.506 44 Q N -0.257 119.549 119.800 0.010 0.000 2.237 44 Q HA 0.100 4.442 4.340 0.003 0.000 0.254 44 Q C 0.070 176.068 176.000 -0.004 0.000 0.771 44 Q CA 0.169 55.978 55.803 0.009 0.000 0.958 44 Q CB 0.432 29.173 28.738 0.005 0.000 1.202 44 Q HN 0.776 nan 8.270 nan 0.000 0.492 45 K N 0.547 120.904 120.400 -0.072 0.000 2.148 45 K HA 0.163 4.485 4.320 0.003 0.000 0.239 45 K C -0.195 176.301 176.600 -0.173 0.000 1.018 45 K CA -0.333 55.807 56.287 -0.245 0.000 0.923 45 K CB 0.604 32.778 32.500 -0.543 0.000 1.117 45 K HN -0.124 nan 8.250 nan 0.000 0.477 46 D N 0.032 120.335 120.400 -0.162 0.000 2.346 46 D HA -0.024 4.618 4.640 0.003 0.000 0.206 46 D C 0.148 176.434 176.300 -0.023 0.000 1.001 46 D CA 0.766 54.750 54.000 -0.027 0.000 0.871 46 D CB 0.428 41.216 40.800 -0.019 0.000 0.943 46 D HN 0.624 nan 8.370 nan 0.000 0.518 47 T N -2.376 112.033 114.554 -0.242 0.000 2.909 47 T HA 0.673 5.025 4.350 0.003 0.000 0.299 47 T C -0.997 173.464 174.700 -0.397 0.000 1.073 47 T CA -0.778 61.245 62.100 -0.128 0.000 0.999 47 T CB 1.958 70.794 68.868 -0.052 0.000 1.098 47 T HN -0.097 nan 8.240 nan 0.000 0.477 48 Y N -0.213 120.108 120.300 0.034 0.000 2.597 48 Y HA 0.585 5.137 4.550 0.003 0.000 0.340 48 Y C 0.812 176.746 175.900 0.058 0.000 1.097 48 Y CA -1.173 56.960 58.100 0.056 0.000 1.037 48 Y CB 1.996 40.495 38.460 0.066 0.000 1.305 48 Y HN 1.020 nan 8.280 nan 0.000 0.463 49 T N -1.869 112.826 114.554 0.236 0.000 2.828 49 T HA 0.160 4.512 4.350 0.003 0.000 0.290 49 T C 0.971 175.758 174.700 0.146 0.000 1.019 49 T CA -0.560 61.636 62.100 0.160 0.000 1.031 49 T CB 0.857 69.804 68.868 0.131 0.000 1.001 49 T HN 0.803 nan 8.240 nan 0.000 0.531 50 M N 0.965 120.618 119.600 0.088 0.000 2.159 50 M HA 0.017 4.499 4.480 0.003 0.000 0.263 50 M C 2.078 178.375 176.300 -0.005 0.000 1.063 50 M CA 1.748 57.072 55.300 0.040 0.000 1.110 50 M CB -0.693 31.938 32.600 0.051 0.000 1.374 50 M HN 0.726 nan 8.290 nan 0.000 0.411 51 K N -0.319 120.072 120.400 -0.015 0.000 2.057 51 K HA -0.181 4.141 4.320 0.003 0.000 0.207 51 K C 1.930 178.452 176.600 -0.129 0.000 1.049 51 K CA 1.904 58.088 56.287 -0.171 0.000 0.931 51 K CB -0.352 32.096 32.500 -0.087 0.000 0.714 51 K HN 0.531 nan 8.250 nan 0.000 0.440 52 E N 0.647 120.951 120.200 0.173 0.000 2.077 52 E HA -0.146 4.206 4.350 0.003 0.000 0.193 52 E C 2.103 178.857 176.600 0.256 0.000 0.989 52 E CA 1.052 57.673 56.400 0.368 0.000 0.800 52 E CB -0.057 29.928 29.700 0.476 0.000 0.746 52 E HN 0.010 nan 8.360 nan 0.000 0.452 53 V N 1.386 121.348 119.914 0.081 0.000 2.343 53 V HA -0.257 3.865 4.120 0.003 0.000 0.247 53 V C 2.274 178.352 176.094 -0.028 0.000 1.051 53 V CA 1.499 63.769 62.300 -0.050 0.000 1.036 53 V CB -0.359 31.401 31.823 -0.103 0.000 0.654 53 V HN 0.259 nan 8.190 nan 0.000 0.451 54 L N -1.756 119.414 121.223 -0.089 0.000 2.056 54 L HA -0.122 4.220 4.340 0.003 0.000 0.207 54 L C 2.416 179.245 176.870 -0.068 0.000 1.078 54 L CA 1.338 56.094 54.840 -0.139 0.000 0.749 54 L CB -0.525 41.386 42.059 -0.246 0.000 0.901 54 L HN 0.218 nan 8.230 nan 0.000 0.433 55 F N -0.512 119.426 119.950 -0.020 0.000 2.063 55 F HA -0.314 4.215 4.527 0.003 0.000 0.298 55 F C 2.428 178.168 175.800 -0.101 0.000 1.109 55 F CA 1.634 59.581 58.000 -0.088 0.000 1.212 55 F CB -1.097 37.805 39.000 -0.164 0.000 0.973 55 F HN -0.006 nan 8.300 nan 0.000 0.480 56 Y N -1.013 119.401 120.300 0.189 0.000 2.263 56 Y HA -0.131 4.420 4.550 0.003 0.000 0.292 56 Y C 2.272 178.217 175.900 0.075 0.000 1.130 56 Y CA 0.920 59.075 58.100 0.093 0.000 1.179 56 Y CB -0.831 37.627 38.460 -0.004 0.000 0.998 56 Y HN 0.003 nan 8.280 nan 0.000 0.532 57 L N -0.342 120.982 121.223 0.169 0.000 2.083 57 L HA -0.057 4.285 4.340 0.003 0.000 0.209 57 L C 2.307 179.284 176.870 0.179 0.000 1.083 57 L CA 2.210 57.116 54.840 0.110 0.000 0.752 57 L CB -1.045 41.017 42.059 0.006 0.000 0.899 57 L HN 0.168 nan 8.230 nan 0.000 0.433 58 G N -1.663 107.222 108.800 0.142 0.000 2.421 58 G HA2 -0.247 3.714 3.960 0.003 0.000 0.217 58 G HA3 -0.247 3.714 3.960 0.003 0.000 0.217 58 G C 1.486 176.472 174.900 0.144 0.000 1.143 58 G CA 0.593 45.773 45.100 0.134 0.000 0.784 58 G HN 0.508 nan 8.290 nan 0.000 0.541 59 Q N -0.831 119.059 119.800 0.150 0.000 2.084 59 Q HA -0.183 4.158 4.340 0.003 0.000 0.202 59 Q C 2.145 178.241 176.000 0.160 0.000 0.978 59 Q CA 1.391 57.271 55.803 0.128 0.000 0.844 59 Q CB -0.337 28.460 28.738 0.099 0.000 0.898 59 Q HN 0.584 nan 8.270 nan 0.000 0.426 60 Y N 0.762 121.118 120.300 0.093 0.000 2.128 60 Y HA -0.262 4.290 4.550 0.002 0.000 0.284 60 Y C 1.822 177.762 175.900 0.066 0.000 1.154 60 Y CA 2.023 60.166 58.100 0.070 0.000 1.149 60 Y CB -0.231 38.255 38.460 0.044 0.000 0.976 60 Y HN 0.122 nan 8.280 nan 0.000 0.505 61 I N -0.204 120.477 120.570 0.185 0.000 2.208 61 I HA -0.395 3.777 4.170 0.003 0.000 0.245 61 I C 2.545 178.724 176.117 0.104 0.000 1.097 61 I CA 1.852 63.223 61.300 0.118 0.000 1.363 61 I CB -0.398 37.726 38.000 0.207 0.000 1.051 61 I HN 0.356 nan 8.210 nan 0.000 0.413 62 M N -0.325 119.366 119.600 0.150 0.000 2.077 62 M HA -0.183 4.299 4.480 0.003 0.000 0.261 62 M C 2.442 178.805 176.300 0.105 0.000 1.070 62 M CA 1.951 57.389 55.300 0.230 0.000 1.125 62 M CB -0.597 32.086 32.600 0.138 0.000 1.339 62 M HN 0.206 nan 8.290 nan 0.000 0.409 63 T N 0.681 115.241 114.554 0.010 0.000 2.699 63 T HA -0.179 4.173 4.350 0.003 0.000 0.268 63 T C 1.532 176.152 174.700 -0.133 0.000 1.036 63 T CA 1.356 63.425 62.100 -0.052 0.000 1.147 63 T CB -0.193 68.644 68.868 -0.052 0.000 0.862 63 T HN 0.354 nan 8.240 nan 0.000 0.446 64 K N 0.322 120.573 120.400 -0.249 0.000 2.417 64 K HA 0.231 4.553 4.320 0.003 0.000 0.196 64 K C 0.428 176.904 176.600 -0.208 0.000 1.023 64 K CA -0.219 55.902 56.287 -0.277 0.000 1.122 64 K CB 0.242 32.451 32.500 -0.485 0.000 0.850 64 K HN 0.126 nan 8.250 nan 0.000 0.521 65 R N 1.376 121.765 120.500 -0.185 0.000 3.322 65 R HA -0.174 4.168 4.340 0.003 0.000 0.253 65 R C 0.254 176.348 176.300 -0.342 0.000 0.987 65 R CA -0.007 55.879 56.100 -0.356 0.000 0.666 65 R CB -1.618 28.480 30.300 -0.336 0.000 1.072 65 R HN 0.286 nan 8.270 nan 0.000 0.447 66 L N 0.522 121.645 121.223 -0.167 0.000 2.558 66 L HA 0.031 4.373 4.340 0.003 0.000 0.225 66 L C 0.942 177.827 176.870 0.025 0.000 1.128 66 L CA 0.009 54.824 54.840 -0.042 0.000 0.868 66 L CB -0.283 41.780 42.059 0.007 0.000 1.006 66 L HN 0.279 nan 8.230 nan 0.000 0.454 67 Y N -0.697 119.603 120.300 0.000 0.000 2.336 67 Y HA 0.379 4.930 4.550 0.002 0.000 0.331 67 Y C 0.133 176.064 175.900 0.052 0.000 1.211 67 Y CA -1.955 56.124 58.100 -0.035 0.000 1.346 67 Y CB -0.054 38.377 38.460 -0.048 0.000 1.271 67 Y HN -0.069 nan 8.280 nan 0.000 0.538 68 D N 2.125 122.626 120.400 0.170 0.000 2.382 68 D HA 0.014 4.655 4.640 0.003 0.000 0.245 68 D C 0.732 177.159 176.300 0.212 0.000 1.120 68 D CA -0.083 54.053 54.000 0.227 0.000 0.890 68 D CB 0.969 41.824 40.800 0.091 0.000 1.201 68 D HN 0.663 nan 8.370 nan 0.000 0.433 69 E N 2.553 122.833 120.200 0.133 0.000 2.150 69 E HA -0.150 4.202 4.350 0.003 0.000 0.193 69 E C 1.247 177.918 176.600 0.118 0.000 0.985 69 E CA 1.018 57.501 56.400 0.138 0.000 0.814 69 E CB 0.078 29.811 29.700 0.055 0.000 0.752 69 E HN 0.397 nan 8.360 nan 0.000 0.466 70 K N 0.169 120.616 120.400 0.077 0.000 2.262 70 K HA 0.075 4.397 4.320 0.003 0.000 0.200 70 K C 0.455 177.077 176.600 0.035 0.000 1.058 70 K CA 0.472 56.790 56.287 0.051 0.000 0.974 70 K CB 0.631 33.154 32.500 0.038 0.000 0.910 70 K HN -0.097 nan 8.250 nan 0.000 0.484 71 Q N 1.190 120.986 119.800 -0.007 0.000 2.560 71 Q HA 0.174 4.516 4.340 0.003 0.000 0.238 71 Q C -0.357 175.532 176.000 -0.186 0.000 1.079 71 Q CA -0.232 55.516 55.803 -0.092 0.000 0.866 71 Q CB 1.527 30.154 28.738 -0.185 0.000 1.153 71 Q HN 0.208 nan 8.270 nan 0.000 0.530 72 Q N 0.180 119.968 119.800 -0.020 0.000 2.488 72 Q HA -0.142 4.200 4.340 0.003 0.000 0.211 72 Q C 0.933 176.922 176.000 -0.019 0.000 0.967 72 Q CA 0.987 56.791 55.803 0.002 0.000 0.926 72 Q CB 0.029 28.752 28.738 -0.025 0.000 0.992 72 Q HN 0.773 nan 8.270 nan 0.000 0.506 73 H N -1.505 117.550 119.070 -0.025 0.000 2.547 73 H HA 0.111 4.668 4.556 0.002 0.000 0.272 73 H C 0.441 175.705 175.328 -0.106 0.000 0.989 73 H CA -0.244 55.784 56.048 -0.034 0.000 1.214 73 H CB 0.154 29.916 29.762 0.001 0.000 1.389 73 H HN -0.021 nan 8.280 nan 0.000 0.577 74 I N 2.471 122.747 120.570 -0.490 0.000 2.441 74 I HA 0.126 4.297 4.170 0.003 0.000 0.287 74 I C -0.150 175.647 176.117 -0.533 0.000 1.049 74 I CA -0.638 60.354 61.300 -0.513 0.000 1.381 74 I CB 1.256 38.914 38.000 -0.570 0.000 1.409 74 I HN 0.085 nan 8.210 nan 0.000 0.523 75 V N 7.798 127.278 119.914 -0.723 0.000 2.531 75 V HA 0.325 4.447 4.120 0.003 0.000 0.301 75 V C -0.777 174.926 176.094 -0.651 0.000 1.034 75 V CA -0.760 61.134 62.300 -0.676 0.000 0.865 75 V CB 1.784 33.023 31.823 -0.973 0.000 0.995 75 V HN 0.397 nan 8.190 nan 0.000 0.424 76 Y N 3.332 123.526 120.300 -0.177 0.000 2.327 76 Y HA 0.388 4.939 4.550 0.003 0.000 0.336 76 Y C 1.108 176.988 175.900 -0.034 0.000 1.035 76 Y CA -0.636 57.410 58.100 -0.090 0.000 1.165 76 Y CB 1.034 39.446 38.460 -0.081 0.000 1.181 76 Y HN 0.810 nan 8.280 nan 0.000 0.494 77 C N -1.665 117.722 119.300 0.145 0.000 3.525 77 C HA 0.358 4.820 4.460 0.003 0.000 0.289 77 C C 0.448 175.510 174.990 0.119 0.000 1.496 77 C CA -0.922 58.180 59.018 0.140 0.000 1.804 77 C CB -1.252 26.590 27.740 0.170 0.000 2.708 77 C HN 0.722 nan 8.230 nan 0.000 0.642 78 S N 3.320 119.092 115.700 0.119 0.000 2.573 78 S HA 0.050 4.521 4.470 0.003 0.000 0.297 78 S C 0.785 175.420 174.600 0.059 0.000 1.280 78 S CA 0.688 58.939 58.200 0.085 0.000 1.061 78 S CB -0.099 63.148 63.200 0.079 0.000 0.812 78 S HN 0.762 nan 8.310 nan 0.000 0.500 79 N N 1.570 120.297 118.700 0.045 0.000 2.696 79 N HA -0.213 4.528 4.740 0.003 0.000 0.249 79 N C -0.621 174.910 175.510 0.036 0.000 1.090 79 N CA 1.084 54.153 53.050 0.031 0.000 0.716 79 N CB -0.706 37.790 38.487 0.015 0.000 1.020 79 N HN 0.725 nan 8.380 nan 0.000 0.548 80 D N -0.090 120.341 120.400 0.052 0.000 2.671 80 D HA 0.186 4.827 4.640 0.003 0.000 0.232 80 D C 1.166 177.501 176.300 0.059 0.000 1.114 80 D CA -0.695 53.347 54.000 0.070 0.000 0.858 80 D CB 1.887 42.747 40.800 0.099 0.000 1.544 80 D HN -0.095 nan 8.370 nan 0.000 0.471 81 L N 4.111 125.372 121.223 0.064 0.000 2.034 81 L HA -0.214 4.128 4.340 0.003 0.000 0.217 81 L C 2.066 178.898 176.870 -0.062 0.000 1.077 81 L CA 1.875 56.718 54.840 0.005 0.000 0.769 81 L CB -0.829 41.229 42.059 -0.000 0.000 0.890 81 L HN 0.596 nan 8.230 nan 0.000 0.435 82 L N -0.019 121.169 121.223 -0.059 0.000 2.079 82 L HA -0.057 4.285 4.340 0.003 0.000 0.210 82 L C 2.341 179.113 176.870 -0.164 0.000 1.081 82 L CA 2.099 56.809 54.840 -0.217 0.000 0.752 82 L CB -1.493 40.514 42.059 -0.086 0.000 0.896 82 L HN 0.357 nan 8.230 nan 0.000 0.433 83 G N -1.186 107.613 108.800 -0.001 0.000 2.422 83 G HA2 -0.252 3.710 3.960 0.003 0.000 0.218 83 G HA3 -0.252 3.710 3.960 0.003 0.000 0.218 83 G C 1.211 176.149 174.900 0.064 0.000 1.146 83 G CA 0.822 45.963 45.100 0.069 0.000 0.769 83 G HN 0.465 nan 8.290 nan 0.000 0.547 84 D N 0.444 120.860 120.400 0.026 0.000 2.178 84 D HA -0.043 4.599 4.640 0.003 0.000 0.202 84 D C 2.504 178.828 176.300 0.041 0.000 0.974 84 D CA 0.361 54.379 54.000 0.030 0.000 0.841 84 D CB -0.161 40.646 40.800 0.011 0.000 0.953 84 D HN 0.293 nan 8.370 nan 0.000 0.478 85 L N -0.637 120.591 121.223 0.009 0.000 2.056 85 L HA -0.056 4.286 4.340 0.003 0.000 0.207 85 L C 2.297 179.350 176.870 0.305 0.000 1.078 85 L CA 1.078 55.957 54.840 0.066 0.000 0.749 85 L CB -0.199 41.797 42.059 -0.105 0.000 0.901 85 L HN 0.003 nan 8.230 nan 0.000 0.433 86 F N -1.404 118.528 119.950 -0.030 0.000 2.446 86 F HA 0.144 4.673 4.527 0.003 0.000 0.292 86 F C 1.767 177.556 175.800 -0.018 0.000 1.096 86 F CA 0.277 58.246 58.000 -0.051 0.000 1.438 86 F CB 0.212 39.163 39.000 -0.081 0.000 1.107 86 F HN 0.226 nan 8.300 nan 0.000 0.546 87 G N 1.492 110.412 108.800 0.201 0.000 2.137 87 G HA2 -0.234 3.728 3.960 0.003 0.000 0.237 87 G HA3 -0.234 3.728 3.960 0.003 0.000 0.237 87 G C -0.258 174.714 174.900 0.119 0.000 1.002 87 G CA 0.229 45.401 45.100 0.120 0.000 0.702 87 G HN 0.450 nan 8.290 nan 0.000 0.515 88 V N -3.540 116.476 119.914 0.170 0.000 2.962 88 V HA 0.933 5.055 4.120 0.003 0.000 0.313 88 V C -1.289 174.913 176.094 0.181 0.000 1.099 88 V CA -1.267 61.135 62.300 0.169 0.000 0.971 88 V CB 2.155 34.098 31.823 0.201 0.000 1.028 88 V HN -0.023 nan 8.190 nan 0.000 0.430 89 P HA 0.154 nan 4.420 nan 0.000 0.230 89 P C 0.364 177.750 177.300 0.144 0.000 1.168 89 P CA 1.108 64.289 63.100 0.135 0.000 0.793 89 P CB 0.454 32.218 31.700 0.107 0.000 0.851 90 S N -0.723 115.064 115.700 0.144 0.000 2.636 90 S HA 0.677 5.148 4.470 0.003 0.000 0.266 90 S C -1.254 173.458 174.600 0.186 0.000 1.147 90 S CA -0.887 57.345 58.200 0.053 0.000 0.815 90 S CB 1.099 64.231 63.200 -0.115 0.000 1.119 90 S HN 0.140 nan 8.310 nan 0.000 0.470 91 F N -1.494 118.453 119.950 -0.004 0.000 2.719 91 F HA 0.837 5.364 4.527 0.001 0.000 0.309 91 F C -0.741 175.070 175.800 0.019 0.000 1.138 91 F CA -0.772 57.247 58.000 0.032 0.000 0.943 91 F CB 1.273 40.328 39.000 0.093 0.000 1.304 91 F HN 0.749 nan 8.300 nan 0.000 0.445 92 S N 1.208 117.067 115.700 0.265 0.000 2.499 92 S HA 0.456 4.927 4.470 0.003 0.000 0.279 92 S C 0.643 175.483 174.600 0.399 0.000 1.219 92 S CA -0.469 57.882 58.200 0.251 0.000 1.062 92 S CB 1.450 64.821 63.200 0.286 0.000 0.978 92 S HN 0.690 nan 8.310 nan 0.000 0.489 93 V N 6.205 126.317 119.914 0.331 0.000 2.469 93 V HA -0.144 3.978 4.120 0.003 0.000 0.251 93 V C 2.207 178.499 176.094 0.329 0.000 1.064 93 V CA 1.784 64.294 62.300 0.350 0.000 1.066 93 V CB -0.632 31.340 31.823 0.248 0.000 0.667 93 V HN 0.847 nan 8.190 nan 0.000 0.461 94 K N 0.157 120.684 120.400 0.211 0.000 2.442 94 K HA -0.121 4.201 4.320 0.003 0.000 0.199 94 K C 0.617 177.231 176.600 0.023 0.000 1.044 94 K CA 0.728 57.047 56.287 0.054 0.000 0.941 94 K CB -0.117 32.324 32.500 -0.098 0.000 0.759 94 K HN 0.601 nan 8.250 nan 0.000 0.472 95 E N 0.433 120.733 120.200 0.166 0.000 2.069 95 E HA 0.061 4.413 4.350 0.003 0.000 0.254 95 E C 0.013 176.735 176.600 0.203 0.000 1.088 95 E CA -0.168 56.302 56.400 0.117 0.000 1.017 95 E CB 0.306 30.071 29.700 0.107 0.000 1.226 95 E HN 0.364 nan 8.360 nan 0.000 0.458 96 H N 1.201 120.316 119.070 0.075 0.000 2.293 96 H HA -0.154 4.404 4.556 0.005 0.000 0.300 96 H C 2.323 177.771 175.328 0.199 0.000 1.082 96 H CA 1.091 57.221 56.048 0.137 0.000 1.308 96 H CB 0.299 30.151 29.762 0.150 0.000 1.375 96 H HN 0.232 nan 8.280 nan 0.000 0.495 97 R N 1.681 122.342 120.500 0.269 0.000 2.073 97 R HA -0.148 4.194 4.340 0.003 0.000 0.234 97 R C 2.387 178.755 176.300 0.112 0.000 1.134 97 R CA 1.808 58.022 56.100 0.189 0.000 0.952 97 R CB -0.086 30.272 30.300 0.096 0.000 0.850 97 R HN 0.178 nan 8.270 nan 0.000 0.433 98 K N 0.376 120.801 120.400 0.042 0.000 2.103 98 K HA -0.160 4.161 4.320 0.003 0.000 0.207 98 K C 1.914 178.397 176.600 -0.195 0.000 1.048 98 K CA 1.788 58.041 56.287 -0.057 0.000 0.930 98 K CB -0.121 32.348 32.500 -0.053 0.000 0.716 98 K HN 0.298 nan 8.250 nan 0.000 0.444 99 I N 0.004 120.448 120.570 -0.211 0.000 2.286 99 I HA -0.230 3.942 4.170 0.003 0.000 0.245 99 I C 1.810 177.655 176.117 -0.454 0.000 1.104 99 I CA 1.001 62.026 61.300 -0.458 0.000 1.397 99 I CB -0.215 37.564 38.000 -0.369 0.000 1.072 99 I HN 0.145 nan 8.210 nan 0.000 0.417 100 Y N 0.963 121.170 120.300 -0.156 0.000 2.224 100 Y HA -0.262 4.289 4.550 0.002 0.000 0.289 100 Y C 2.826 178.717 175.900 -0.016 0.000 1.146 100 Y CA 1.842 59.883 58.100 -0.097 0.000 1.182 100 Y CB -0.772 37.714 38.460 0.043 0.000 0.983 100 Y HN 0.130 nan 8.280 nan 0.000 0.524 101 T N 0.037 114.657 114.554 0.110 0.000 2.708 101 T HA -0.245 4.106 4.350 0.003 0.000 0.266 101 T C 1.932 176.589 174.700 -0.072 0.000 1.037 101 T CA 1.705 63.845 62.100 0.067 0.000 1.146 101 T CB -0.346 68.521 68.868 -0.000 0.000 0.865 101 T HN 0.307 nan 8.240 nan 0.000 0.435 102 M N 0.187 119.594 119.600 -0.323 0.000 2.117 102 M HA -0.008 4.474 4.480 0.003 0.000 0.262 102 M C 2.260 178.326 176.300 -0.390 0.000 1.065 102 M CA 1.544 56.514 55.300 -0.551 0.000 1.114 102 M CB -0.606 31.227 32.600 -1.278 0.000 1.361 102 M HN 0.225 nan 8.290 nan 0.000 0.408 103 I N -1.052 119.300 120.570 -0.364 0.000 2.142 103 I HA -0.321 3.851 4.170 0.003 0.000 0.240 103 I C 2.131 178.174 176.117 -0.123 0.000 1.078 103 I CA 1.723 62.916 61.300 -0.178 0.000 1.343 103 I CB -0.534 37.289 38.000 -0.295 0.000 1.046 103 I HN 0.196 nan 8.210 nan 0.000 0.405 104 Y N 0.869 121.152 120.300 -0.027 0.000 2.274 104 Y HA -0.185 4.366 4.550 0.002 0.000 0.290 104 Y C 2.640 178.535 175.900 -0.008 0.000 1.145 104 Y CA 0.946 59.047 58.100 0.001 0.000 1.203 104 Y CB -0.247 38.220 38.460 0.012 0.000 0.984 104 Y HN 0.059 nan 8.280 nan 0.000 0.533 105 R N 0.033 120.600 120.500 0.112 0.000 2.200 105 R HA -0.132 4.210 4.340 0.003 0.000 0.234 105 R C 0.771 177.106 176.300 0.058 0.000 1.127 105 R CA 1.154 57.291 56.100 0.062 0.000 0.989 105 R CB -0.288 30.025 30.300 0.021 0.000 0.869 105 R HN 0.430 nan 8.270 nan 0.000 0.459 106 N N 0.327 119.060 118.700 0.054 0.000 2.251 106 N HA 0.150 4.892 4.740 0.003 0.000 0.217 106 N C -0.381 175.149 175.510 0.033 0.000 1.124 106 N CA 0.303 53.379 53.050 0.044 0.000 0.843 106 N CB 0.757 39.280 38.487 0.059 0.000 1.024 106 N HN 0.102 nan 8.380 nan 0.000 0.501 107 L N 0.443 121.702 121.223 0.059 0.000 2.422 107 L HA 0.502 4.843 4.340 0.003 0.000 0.264 107 L C -0.113 176.815 176.870 0.098 0.000 0.984 107 L CA -0.821 54.063 54.840 0.074 0.000 0.819 107 L CB 2.596 44.705 42.059 0.084 0.000 1.330 107 L HN -0.299 nan 8.230 nan 0.000 0.410 108 V N 0.000 119.963 119.914 0.082 0.000 2.409 108 V HA 0.000 4.122 4.120 0.003 0.000 0.244 108 V CA 0.000 62.345 62.300 0.074 0.000 1.235 108 V CB 0.000 31.854 31.823 0.051 0.000 1.184 108 V HN 0.000 nan 8.190 nan 0.000 0.556