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 1rv1_1_A DATA FIRST_RESID 25 DATA SEQUENCE ETLVRPKPEL LKLLKSVGAQ KDTYTMKEVL FYLGQYIMTK RLYDEKQQHI DATA SEQUENCE VYCSNDLLGD LFGVPSFSVK EHRKIYTMIY RNLVV 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 25 E HA 0.000 nan 4.350 nan 0.000 0.291 25 E C 0.000 176.603 176.600 0.005 0.000 1.382 25 E CA 0.000 56.403 56.400 0.005 0.000 0.976 25 E CB 0.000 29.701 29.700 0.002 0.000 0.812 26 T N 5.093 119.653 114.554 0.011 0.000 2.864 26 T HA 0.411 4.769 4.350 0.015 0.000 0.310 26 T C -0.206 174.509 174.700 0.025 0.000 1.040 26 T CA -0.460 61.647 62.100 0.011 0.000 0.977 26 T CB 0.211 69.081 68.868 0.003 0.000 0.976 26 T HN 0.291 nan 8.240 nan 0.000 0.459 27 L N 3.572 124.809 121.223 0.023 0.000 2.357 27 L HA 0.832 5.180 4.340 0.015 0.000 0.273 27 L C 0.319 177.216 176.870 0.044 0.000 1.080 27 L CA -1.109 53.754 54.840 0.038 0.000 0.803 27 L CB 1.264 43.331 42.059 0.015 0.000 1.174 27 L HN 0.401 nan 8.230 nan 0.000 0.443 28 V N 0.421 120.381 119.914 0.077 0.000 3.001 28 V HA 0.646 4.775 4.120 0.015 0.000 0.314 28 V C -0.702 175.453 176.094 0.101 0.000 1.099 28 V CA -0.985 61.359 62.300 0.072 0.000 0.989 28 V CB 2.033 33.901 31.823 0.075 0.000 1.040 28 V HN 0.850 nan 8.190 nan 0.000 0.434 29 R N 2.594 123.135 120.500 0.068 0.000 2.388 29 R HA 0.567 4.916 4.340 0.015 0.000 0.314 29 R C -2.913 173.425 176.300 0.064 0.000 0.959 29 R CA -1.978 54.169 56.100 0.078 0.000 0.851 29 R CB 2.172 32.493 30.300 0.034 0.000 1.168 29 R HN 0.611 nan 8.270 nan 0.000 0.472 30 P HA 0.033 nan 4.420 nan 0.000 0.271 30 P C -0.785 176.529 177.300 0.023 0.000 1.216 30 P CA -0.059 63.070 63.100 0.049 0.000 0.776 30 P CB 0.685 32.411 31.700 0.043 0.000 0.881 31 K N 4.536 124.935 120.400 -0.001 0.000 2.230 31 K HA 0.055 4.384 4.320 0.015 0.000 0.253 31 K C -1.512 175.085 176.600 -0.006 0.000 1.008 31 K CA -1.130 55.152 56.287 -0.008 0.000 0.910 31 K CB -0.567 31.923 32.500 -0.017 0.000 0.994 31 K HN 0.292 nan 8.250 nan 0.000 0.495 32 P HA -0.249 nan 4.420 nan 0.000 0.217 32 P C 0.718 178.006 177.300 -0.019 0.000 1.158 32 P CA 1.474 64.569 63.100 -0.007 0.000 0.887 32 P CB 0.223 31.919 31.700 -0.006 0.000 0.792 33 E N -0.849 119.337 120.200 -0.023 0.000 2.047 33 E HA -0.154 4.205 4.350 0.015 0.000 0.191 33 E C 1.995 178.554 176.600 -0.067 0.000 0.987 33 E CA 0.915 57.292 56.400 -0.038 0.000 0.799 33 E CB -1.130 28.551 29.700 -0.031 0.000 0.752 33 E HN 0.167 nan 8.360 nan 0.000 0.449 34 L N 1.147 122.333 121.223 -0.060 0.000 2.079 34 L HA -0.148 4.201 4.340 0.015 0.000 0.210 34 L C 2.266 179.071 176.870 -0.108 0.000 1.081 34 L CA 1.237 56.024 54.840 -0.089 0.000 0.752 34 L CB -0.588 41.447 42.059 -0.040 0.000 0.896 34 L HN 0.089 nan 8.230 nan 0.000 0.433 35 L N -0.633 120.552 121.223 -0.065 0.000 2.141 35 L HA -0.173 4.175 4.340 0.015 0.000 0.209 35 L C 2.403 179.230 176.870 -0.071 0.000 1.094 35 L CA 1.697 56.505 54.840 -0.054 0.000 0.763 35 L CB -0.654 41.410 42.059 0.009 0.000 0.908 35 L HN 0.267 nan 8.230 nan 0.000 0.437 36 K N -1.048 119.313 120.400 -0.065 0.000 2.025 36 K HA -0.133 4.196 4.320 0.015 0.000 0.207 36 K C 1.917 178.467 176.600 -0.083 0.000 1.049 36 K CA 1.207 57.461 56.287 -0.055 0.000 0.933 36 K CB -0.525 31.952 32.500 -0.039 0.000 0.714 36 K HN 0.222 nan 8.250 nan 0.000 0.438 37 L N 2.176 123.315 121.223 -0.139 0.000 1.971 37 L HA -0.219 4.130 4.340 0.015 0.000 0.215 37 L C 1.920 178.676 176.870 -0.190 0.000 1.072 37 L CA 1.758 56.457 54.840 -0.236 0.000 0.758 37 L CB -1.118 40.691 42.059 -0.417 0.000 0.889 37 L HN 0.227 nan 8.230 nan 0.000 0.433 38 L N -0.342 120.746 121.223 -0.225 0.000 2.012 38 L HA -0.269 4.080 4.340 0.015 0.000 0.210 38 L C 2.610 179.288 176.870 -0.320 0.000 1.073 38 L CA 1.745 56.399 54.840 -0.310 0.000 0.748 38 L CB -0.610 41.180 42.059 -0.450 0.000 0.891 38 L HN 0.284 nan 8.230 nan 0.000 0.431 39 K N -0.140 120.142 120.400 -0.197 0.000 2.365 39 K HA -0.091 4.238 4.320 0.015 0.000 0.199 39 K C 2.215 178.778 176.600 -0.062 0.000 1.045 39 K CA 1.229 57.441 56.287 -0.126 0.000 0.962 39 K CB -0.076 32.392 32.500 -0.054 0.000 0.759 39 K HN 0.336 nan 8.250 nan 0.000 0.469 40 S N 0.404 116.086 115.700 -0.029 0.000 2.507 40 S HA -0.065 4.414 4.470 0.015 0.000 0.235 40 S C 1.520 176.153 174.600 0.055 0.000 0.988 40 S CA 0.901 59.122 58.200 0.036 0.000 0.944 40 S CB -0.170 63.090 63.200 0.099 0.000 0.762 40 S HN 0.126 nan 8.310 nan 0.000 0.526 41 V N -3.458 116.480 119.914 0.040 0.000 3.176 41 V HA 0.802 4.930 4.120 0.015 0.000 0.332 41 V C 1.205 177.363 176.094 0.106 0.000 1.414 41 V CA -0.070 62.281 62.300 0.086 0.000 1.133 41 V CB -0.595 31.318 31.823 0.149 0.000 1.088 41 V HN 0.609 nan 8.190 nan 0.000 0.473 42 G N -0.014 108.804 108.800 0.031 0.000 2.284 42 G HA2 0.013 3.981 3.960 0.015 0.000 0.201 42 G HA3 0.013 3.981 3.960 0.015 0.000 0.201 42 G C 0.559 175.463 174.900 0.006 0.000 0.998 42 G CA 0.011 45.163 45.100 0.086 0.000 0.651 42 G HN 1.544 nan 8.290 nan 0.000 0.489 43 A N 0.175 122.781 122.820 -0.357 0.000 2.531 43 A HA 0.568 4.897 4.320 0.015 0.000 0.236 43 A C 0.890 178.470 177.584 -0.007 0.000 1.062 43 A CA 1.417 53.227 52.037 -0.379 0.000 0.760 43 A CB 0.179 18.706 19.000 -0.789 0.000 0.995 43 A HN 0.522 nan 8.150 nan 0.000 0.501 44 Q N 0.379 120.256 119.800 0.128 0.000 2.086 44 Q HA 0.135 4.484 4.340 0.015 0.000 0.220 44 Q C -0.230 175.792 176.000 0.037 0.000 0.792 44 Q CA 0.066 55.917 55.803 0.081 0.000 1.062 44 Q CB 0.681 29.460 28.738 0.068 0.000 1.198 44 Q HN 0.789 nan 8.270 nan 0.000 0.466 45 K N -0.390 120.015 120.400 0.008 0.000 2.208 45 K HA 0.351 4.680 4.320 0.015 0.000 0.240 45 K C -0.164 176.319 176.600 -0.196 0.000 1.088 45 K CA -0.728 55.414 56.287 -0.242 0.000 0.902 45 K CB 0.924 33.069 32.500 -0.593 0.000 1.355 45 K HN -0.201 nan 8.250 nan 0.000 0.526 46 D N -0.014 120.217 120.400 -0.281 0.000 2.457 46 D HA 0.014 4.663 4.640 0.015 0.000 0.254 46 D C -0.141 176.106 176.300 -0.088 0.000 1.097 46 D CA 0.677 54.636 54.000 -0.068 0.000 0.870 46 D CB 0.845 41.620 40.800 -0.043 0.000 1.253 46 D HN 0.611 nan 8.370 nan 0.000 0.500 47 T N -1.526 112.826 114.554 -0.338 0.000 2.887 47 T HA 0.698 5.056 4.350 0.015 0.000 0.288 47 T C -0.841 173.606 174.700 -0.422 0.000 1.021 47 T CA -0.642 61.351 62.100 -0.178 0.000 1.000 47 T CB 2.009 70.820 68.868 -0.095 0.000 1.034 47 T HN -0.151 nan 8.240 nan 0.000 0.467 48 Y N -0.430 119.899 120.300 0.048 0.000 2.625 48 Y HA 0.603 5.162 4.550 0.015 0.000 0.338 48 Y C 0.706 176.644 175.900 0.062 0.000 1.123 48 Y CA -1.234 56.911 58.100 0.074 0.000 1.046 48 Y CB 1.492 40.025 38.460 0.121 0.000 1.299 48 Y HN 0.975 nan 8.280 nan 0.000 0.464 49 T N -1.539 113.159 114.554 0.239 0.000 2.899 49 T HA 0.189 4.548 4.350 0.015 0.000 0.284 49 T C 1.020 175.817 174.700 0.162 0.000 1.004 49 T CA -0.771 61.414 62.100 0.143 0.000 1.043 49 T CB 0.715 69.642 68.868 0.098 0.000 1.013 49 T HN 0.580 nan 8.240 nan 0.000 0.518 50 M N 0.535 120.201 119.600 0.109 0.000 2.213 50 M HA -0.025 4.463 4.480 0.015 0.000 0.263 50 M C 2.218 178.604 176.300 0.143 0.000 1.062 50 M CA 1.560 56.931 55.300 0.118 0.000 1.105 50 M CB -1.251 31.386 32.600 0.062 0.000 1.385 50 M HN 0.890 nan 8.290 nan 0.000 0.417 51 K N 0.795 121.264 120.400 0.114 0.000 2.032 51 K HA -0.201 4.128 4.320 0.015 0.000 0.209 51 K C 1.646 178.323 176.600 0.127 0.000 1.048 51 K CA 1.757 58.106 56.287 0.103 0.000 0.927 51 K CB -0.010 32.521 32.500 0.053 0.000 0.712 51 K HN 0.383 nan 8.250 nan 0.000 0.441 52 E N 0.114 120.402 120.200 0.147 0.000 2.150 52 E HA -0.140 4.219 4.350 0.015 0.000 0.193 52 E C 2.013 178.775 176.600 0.271 0.000 0.985 52 E CA 1.173 57.692 56.400 0.198 0.000 0.814 52 E CB 0.090 30.000 29.700 0.349 0.000 0.752 52 E HN 0.115 nan 8.360 nan 0.000 0.466 53 V N 1.428 121.470 119.914 0.213 0.000 2.261 53 V HA -0.264 3.865 4.120 0.015 0.000 0.246 53 V C 2.304 178.504 176.094 0.178 0.000 1.047 53 V CA 1.568 63.958 62.300 0.150 0.000 1.015 53 V CB -0.433 31.458 31.823 0.113 0.000 0.642 53 V HN 0.266 nan 8.190 nan 0.000 0.446 54 L N -1.146 120.184 121.223 0.178 0.000 2.131 54 L HA -0.176 4.173 4.340 0.015 0.000 0.210 54 L C 2.354 179.310 176.870 0.143 0.000 1.092 54 L CA 1.596 56.531 54.840 0.159 0.000 0.759 54 L CB -0.581 41.567 42.059 0.148 0.000 0.903 54 L HN 0.396 nan 8.230 nan 0.000 0.435 55 F N 0.038 119.976 119.950 -0.020 0.000 2.075 55 F HA -0.292 4.244 4.527 0.015 0.000 0.297 55 F C 2.319 178.059 175.800 -0.101 0.000 1.113 55 F CA 1.594 59.525 58.000 -0.115 0.000 1.218 55 F CB -0.515 38.329 39.000 -0.261 0.000 0.984 55 F HN -0.059 nan 8.300 nan 0.000 0.472 56 Y N 0.543 120.820 120.300 -0.038 0.000 2.181 56 Y HA -0.195 4.363 4.550 0.014 0.000 0.288 56 Y C 2.406 178.239 175.900 -0.111 0.000 1.146 56 Y CA 1.706 59.715 58.100 -0.152 0.000 1.164 56 Y CB -1.033 37.398 38.460 -0.048 0.000 0.982 56 Y HN 0.092 nan 8.280 nan 0.000 0.515 57 L N -1.073 120.215 121.223 0.109 0.000 2.131 57 L HA -0.163 4.186 4.340 0.015 0.000 0.210 57 L C 2.653 179.583 176.870 0.100 0.000 1.092 57 L CA 1.224 56.117 54.840 0.089 0.000 0.759 57 L CB -1.047 41.070 42.059 0.096 0.000 0.903 57 L HN 0.309 nan 8.230 nan 0.000 0.435 58 G N -0.985 107.822 108.800 0.012 0.000 2.459 58 G HA2 -0.248 3.721 3.960 0.015 0.000 0.217 58 G HA3 -0.248 3.721 3.960 0.015 0.000 0.217 58 G C 1.497 176.358 174.900 -0.066 0.000 1.183 58 G CA 0.289 45.371 45.100 -0.029 0.000 0.776 58 G HN 0.270 nan 8.290 nan 0.000 0.552 59 Q N -0.521 119.172 119.800 -0.178 0.000 2.084 59 Q HA -0.137 4.212 4.340 0.015 0.000 0.202 59 Q C 2.212 178.207 176.000 -0.008 0.000 0.978 59 Q CA 1.345 57.061 55.803 -0.145 0.000 0.844 59 Q CB -0.550 28.056 28.738 -0.220 0.000 0.898 59 Q HN 0.695 nan 8.270 nan 0.000 0.426 60 Y N 1.310 121.577 120.300 -0.054 0.000 2.128 60 Y HA -0.227 4.335 4.550 0.020 0.000 0.284 60 Y C 2.128 178.016 175.900 -0.020 0.000 1.154 60 Y CA 1.576 59.657 58.100 -0.032 0.000 1.149 60 Y CB -0.336 38.099 38.460 -0.040 0.000 0.976 60 Y HN -0.010 nan 8.280 nan 0.000 0.505 61 I N -0.497 120.158 120.570 0.141 0.000 2.286 61 I HA -0.346 3.833 4.170 0.015 0.000 0.248 61 I C 2.171 178.319 176.117 0.052 0.000 1.115 61 I CA 1.115 62.462 61.300 0.080 0.000 1.392 61 I CB -0.380 37.706 38.000 0.145 0.000 1.065 61 I HN 0.324 nan 8.210 nan 0.000 0.418 62 M N 0.239 119.872 119.600 0.055 0.000 2.123 62 M HA -0.102 4.387 4.480 0.015 0.000 0.263 62 M C 2.705 179.034 176.300 0.049 0.000 1.069 62 M CA 2.194 57.563 55.300 0.114 0.000 1.133 62 M CB -1.787 30.823 32.600 0.017 0.000 1.356 62 M HN 0.404 nan 8.290 nan 0.000 0.415 63 T N -1.350 113.173 114.554 -0.052 0.000 2.881 63 T HA -0.131 4.228 4.350 0.015 0.000 0.270 63 T C 1.583 176.194 174.700 -0.147 0.000 1.068 63 T CA 1.134 63.181 62.100 -0.088 0.000 1.131 63 T CB -0.249 68.556 68.868 -0.106 0.000 0.871 63 T HN 0.395 nan 8.240 nan 0.000 0.479 64 K N 0.474 120.729 120.400 -0.241 0.000 2.372 64 K HA 0.295 4.623 4.320 0.015 0.000 0.200 64 K C -0.024 176.448 176.600 -0.213 0.000 1.022 64 K CA -0.413 55.712 56.287 -0.270 0.000 1.125 64 K CB 0.333 32.554 32.500 -0.464 0.000 0.855 64 K HN 0.245 nan 8.250 nan 0.000 0.524 65 R N 1.135 121.529 120.500 -0.178 0.000 3.251 65 R HA -0.176 4.173 4.340 0.015 0.000 0.249 65 R C 0.443 176.500 176.300 -0.406 0.000 0.949 65 R CA 0.080 55.952 56.100 -0.379 0.000 0.645 65 R CB -2.141 27.930 30.300 -0.381 0.000 1.065 65 R HN 0.267 nan 8.270 nan 0.000 0.452 66 L N 0.003 121.093 121.223 -0.221 0.000 2.509 66 L HA 0.026 4.375 4.340 0.015 0.000 0.222 66 L C 1.038 177.835 176.870 -0.122 0.000 1.123 66 L CA 0.081 54.844 54.840 -0.128 0.000 0.856 66 L CB -0.269 41.766 42.059 -0.040 0.000 0.985 66 L HN 0.310 nan 8.230 nan 0.000 0.456 67 Y N -1.131 119.120 120.300 -0.082 0.000 2.309 67 Y HA 0.362 4.909 4.550 -0.005 0.000 0.327 67 Y C 0.168 176.038 175.900 -0.051 0.000 1.172 67 Y CA -2.043 55.983 58.100 -0.123 0.000 1.280 67 Y CB 0.031 38.421 38.460 -0.116 0.000 1.234 67 Y HN -0.114 nan 8.280 nan 0.000 0.512 68 D N 3.834 124.275 120.400 0.069 0.000 2.358 68 D HA -0.058 4.590 4.640 0.015 0.000 0.258 68 D C 1.029 177.438 176.300 0.183 0.000 1.223 68 D CA -0.057 54.012 54.000 0.115 0.000 0.886 68 D CB 0.717 41.611 40.800 0.158 0.000 1.120 68 D HN 0.902 nan 8.370 nan 0.000 0.482 69 E N 3.377 123.645 120.200 0.113 0.000 2.401 69 E HA -0.195 4.164 4.350 0.015 0.000 0.199 69 E C 0.415 177.089 176.600 0.122 0.000 1.023 69 E CA 0.869 57.387 56.400 0.198 0.000 0.859 69 E CB 0.016 29.778 29.700 0.104 0.000 0.780 69 E HN 0.435 nan 8.360 nan 0.000 0.523 70 K N -0.002 120.446 120.400 0.081 0.000 2.358 70 K HA 0.145 4.474 4.320 0.015 0.000 0.197 70 K C 0.112 176.739 176.600 0.045 0.000 1.025 70 K CA 0.127 56.447 56.287 0.056 0.000 1.104 70 K CB 0.692 33.217 32.500 0.042 0.000 0.855 70 K HN 0.074 nan 8.250 nan 0.000 0.531 71 Q N 0.476 120.291 119.800 0.025 0.000 3.990 71 Q HA 0.029 4.378 4.340 0.015 0.000 0.175 71 Q C -0.437 175.487 176.000 -0.126 0.000 0.875 71 Q CA -0.037 55.730 55.803 -0.059 0.000 0.761 71 Q CB 1.346 29.983 28.738 -0.169 0.000 1.491 71 Q HN 0.088 nan 8.270 nan 0.000 0.457 72 Q N 0.599 120.395 119.800 -0.006 0.000 2.443 72 Q HA -0.200 4.149 4.340 0.015 0.000 0.213 72 Q C 1.268 177.227 176.000 -0.068 0.000 0.982 72 Q CA 2.137 57.923 55.803 -0.029 0.000 0.894 72 Q CB 0.107 28.776 28.738 -0.114 0.000 0.947 72 Q HN 0.738 nan 8.270 nan 0.000 0.480 73 H N -2.565 116.474 119.070 -0.052 0.000 2.553 73 H HA 0.236 4.800 4.556 0.013 0.000 0.265 73 H C -0.097 175.162 175.328 -0.114 0.000 0.964 73 H CA -0.442 55.570 56.048 -0.061 0.000 1.156 73 H CB 0.342 30.084 29.762 -0.033 0.000 1.411 73 H HN 0.075 nan 8.280 nan 0.000 0.558 74 I N 2.626 122.840 120.570 -0.594 0.000 2.331 74 I HA 0.177 4.355 4.170 0.015 0.000 0.292 74 I C -0.296 175.457 176.117 -0.606 0.000 0.998 74 I CA -0.877 60.071 61.300 -0.588 0.000 1.267 74 I CB 1.559 39.170 38.000 -0.649 0.000 1.386 74 I HN 0.063 nan 8.210 nan 0.000 0.476 75 V N 7.987 127.443 119.914 -0.763 0.000 2.398 75 V HA 0.293 4.422 4.120 0.015 0.000 0.286 75 V C -0.853 174.816 176.094 -0.707 0.000 1.026 75 V CA -0.670 61.193 62.300 -0.728 0.000 0.868 75 V CB 1.438 32.659 31.823 -1.004 0.000 0.982 75 V HN 0.390 nan 8.190 nan 0.000 0.443 76 Y N 3.400 123.584 120.300 -0.194 0.000 2.491 76 Y HA 0.319 4.875 4.550 0.011 0.000 0.334 76 Y C 1.105 176.966 175.900 -0.064 0.000 0.969 76 Y CA -1.098 56.936 58.100 -0.109 0.000 1.241 76 Y CB 1.070 39.473 38.460 -0.095 0.000 1.105 76 Y HN 0.814 nan 8.280 nan 0.000 0.503 77 C N -1.640 117.729 119.300 0.115 0.000 2.754 77 C HA 0.312 4.780 4.460 0.015 0.000 0.276 77 C C 0.822 175.879 174.990 0.111 0.000 1.264 77 C CA -0.772 58.314 59.018 0.114 0.000 1.700 77 C CB -1.506 26.321 27.740 0.145 0.000 1.885 77 C HN 0.650 nan 8.230 nan 0.000 0.607 78 S N 2.988 118.760 115.700 0.120 0.000 2.558 78 S HA 0.129 4.607 4.470 0.015 0.000 0.288 78 S C 0.594 175.224 174.600 0.051 0.000 1.318 78 S CA 0.312 58.562 58.200 0.083 0.000 1.056 78 S CB 0.011 63.251 63.200 0.067 0.000 0.853 78 S HN 0.780 nan 8.310 nan 0.000 0.505 79 N N 1.159 119.882 118.700 0.040 0.000 2.735 79 N HA -0.194 4.555 4.740 0.015 0.000 0.248 79 N C -0.842 174.686 175.510 0.030 0.000 1.083 79 N CA 1.290 54.355 53.050 0.025 0.000 0.703 79 N CB -1.101 37.389 38.487 0.006 0.000 1.005 79 N HN 0.812 nan 8.380 nan 0.000 0.550 80 D N -1.313 119.115 120.400 0.047 0.000 2.655 80 D HA 0.356 5.004 4.640 0.015 0.000 0.229 80 D C 0.930 177.267 176.300 0.061 0.000 1.229 80 D CA -0.762 53.277 54.000 0.065 0.000 0.807 80 D CB 0.870 41.724 40.800 0.090 0.000 1.514 80 D HN -0.108 nan 8.370 nan 0.000 0.444 81 L N 3.352 124.615 121.223 0.066 0.000 2.021 81 L HA -0.087 4.262 4.340 0.015 0.000 0.215 81 L C 1.783 178.615 176.870 -0.063 0.000 1.074 81 L CA 1.892 56.734 54.840 0.004 0.000 0.760 81 L CB -0.882 41.171 42.059 -0.011 0.000 0.889 81 L HN 0.729 nan 8.230 nan 0.000 0.433 82 L N -0.092 121.071 121.223 -0.100 0.000 2.081 82 L HA -0.105 4.244 4.340 0.015 0.000 0.212 82 L C 2.289 179.078 176.870 -0.135 0.000 1.080 82 L CA 2.148 56.830 54.840 -0.263 0.000 0.754 82 L CB -1.370 40.559 42.059 -0.217 0.000 0.893 82 L HN 0.365 nan 8.230 nan 0.000 0.433 83 G N -1.424 107.383 108.800 0.011 0.000 2.408 83 G HA2 -0.227 3.742 3.960 0.015 0.000 0.217 83 G HA3 -0.227 3.742 3.960 0.015 0.000 0.217 83 G C 1.260 176.215 174.900 0.091 0.000 1.150 83 G CA 0.754 45.908 45.100 0.090 0.000 0.776 83 G HN 0.440 nan 8.290 nan 0.000 0.542 84 D N 0.392 120.822 120.400 0.050 0.000 2.183 84 D HA -0.007 4.642 4.640 0.015 0.000 0.203 84 D C 2.553 178.893 176.300 0.067 0.000 0.969 84 D CA 0.354 54.385 54.000 0.052 0.000 0.842 84 D CB 0.037 40.854 40.800 0.028 0.000 0.957 84 D HN 0.294 nan 8.370 nan 0.000 0.484 85 L N -0.527 120.726 121.223 0.051 0.000 2.209 85 L HA -0.035 4.314 4.340 0.015 0.000 0.207 85 L C 1.903 178.966 176.870 0.321 0.000 1.094 85 L CA 0.519 55.422 54.840 0.105 0.000 0.790 85 L CB -0.072 41.987 42.059 0.001 0.000 0.932 85 L HN -0.061 nan 8.230 nan 0.000 0.447 86 F N 0.163 120.124 119.950 0.018 0.000 2.619 86 F HA 0.255 4.792 4.527 0.015 0.000 0.293 86 F C 1.865 177.681 175.800 0.027 0.000 1.119 86 F CA 0.328 58.336 58.000 0.013 0.000 1.445 86 F CB -0.670 38.344 39.000 0.023 0.000 1.119 86 F HN 0.164 nan 8.300 nan 0.000 0.573 87 G N 1.186 110.122 108.800 0.227 0.000 2.176 87 G HA2 -0.129 3.839 3.960 0.015 0.000 0.252 87 G HA3 -0.129 3.839 3.960 0.015 0.000 0.252 87 G C -0.149 174.834 174.900 0.138 0.000 1.024 87 G CA 0.379 45.563 45.100 0.140 0.000 0.755 87 G HN 0.620 nan 8.290 nan 0.000 0.507 88 V N -4.165 115.865 119.914 0.193 0.000 3.049 88 V HA 0.888 5.017 4.120 0.015 0.000 0.309 88 V C -1.458 174.762 176.094 0.211 0.000 1.148 88 V CA -1.207 61.208 62.300 0.192 0.000 0.990 88 V CB 2.052 34.013 31.823 0.229 0.000 1.039 88 V HN -0.010 nan 8.190 nan 0.000 0.430 89 P HA 0.156 nan 4.420 nan 0.000 0.234 89 P C 0.402 177.831 177.300 0.216 0.000 1.175 89 P CA 1.121 64.325 63.100 0.173 0.000 0.801 89 P CB 0.635 32.417 31.700 0.136 0.000 0.891 90 S N -0.641 115.189 115.700 0.215 0.000 2.611 90 S HA 0.697 5.175 4.470 0.015 0.000 0.268 90 S C -1.391 173.339 174.600 0.217 0.000 1.156 90 S CA -0.786 57.480 58.200 0.111 0.000 0.817 90 S CB 1.203 64.437 63.200 0.058 0.000 1.122 90 S HN 0.134 nan 8.310 nan 0.000 0.466 91 F N -1.587 118.345 119.950 -0.031 0.000 2.769 91 F HA 0.790 5.328 4.527 0.018 0.000 0.313 91 F C -0.983 174.799 175.800 -0.030 0.000 1.146 91 F CA -0.536 57.464 58.000 0.000 0.000 0.934 91 F CB 0.939 39.975 39.000 0.061 0.000 1.283 91 F HN 0.825 nan 8.300 nan 0.000 0.443 92 S N 0.884 116.757 115.700 0.287 0.000 2.541 92 S HA 0.505 4.984 4.470 0.015 0.000 0.283 92 S C 0.840 175.677 174.600 0.395 0.000 1.196 92 S CA -0.111 58.213 58.200 0.206 0.000 1.062 92 S CB 1.448 64.769 63.200 0.201 0.000 1.009 92 S HN 1.783 nan 8.310 nan 0.000 0.502 93 V N 3.195 123.283 119.914 0.291 0.000 3.241 93 V HA 0.111 4.240 4.120 0.015 0.000 0.269 93 V C 1.494 177.753 176.094 0.275 0.000 1.151 93 V CA 1.241 63.745 62.300 0.340 0.000 1.158 93 V CB -0.947 31.013 31.823 0.228 0.000 0.764 93 V HN 0.844 nan 8.190 nan 0.000 0.508 94 K N 0.491 120.984 120.400 0.154 0.000 2.426 94 K HA 0.150 4.479 4.320 0.015 0.000 0.193 94 K C 0.576 177.047 176.600 -0.216 0.000 1.028 94 K CA 0.359 56.610 56.287 -0.061 0.000 1.047 94 K CB 0.104 32.550 32.500 -0.091 0.000 0.821 94 K HN 0.615 nan 8.250 nan 0.000 0.513 95 E N 0.899 121.092 120.200 -0.011 0.000 2.028 95 E HA 0.050 4.408 4.350 0.015 0.000 0.275 95 E C 0.020 176.598 176.600 -0.036 0.000 1.171 95 E CA -0.151 56.219 56.400 -0.049 0.000 1.186 95 E CB 0.143 29.854 29.700 0.017 0.000 1.256 95 E HN 0.375 nan 8.360 nan 0.000 0.474 96 H N 0.827 119.811 119.070 -0.142 0.000 2.319 96 H HA -0.170 4.394 4.556 0.014 0.000 0.299 96 H C 2.322 177.444 175.328 -0.344 0.000 1.092 96 H CA 1.019 56.881 56.048 -0.310 0.000 1.302 96 H CB 0.227 29.835 29.762 -0.257 0.000 1.373 96 H HN 0.211 nan 8.280 nan 0.000 0.497 97 R N 1.548 122.044 120.500 -0.007 0.000 2.083 97 R HA -0.164 4.185 4.340 0.015 0.000 0.237 97 R C 2.351 178.630 176.300 -0.036 0.000 1.137 97 R CA 1.756 57.879 56.100 0.038 0.000 0.951 97 R CB -0.067 30.247 30.300 0.025 0.000 0.851 97 R HN 0.198 nan 8.270 nan 0.000 0.434 98 K N 0.375 120.719 120.400 -0.094 0.000 2.057 98 K HA -0.128 4.201 4.320 0.015 0.000 0.207 98 K C 2.045 178.478 176.600 -0.279 0.000 1.049 98 K CA 1.672 57.867 56.287 -0.153 0.000 0.931 98 K CB -0.095 32.324 32.500 -0.136 0.000 0.714 98 K HN 0.226 nan 8.250 nan 0.000 0.440 99 I N 0.018 120.386 120.570 -0.336 0.000 2.252 99 I HA -0.282 3.897 4.170 0.015 0.000 0.245 99 I C 1.902 177.840 176.117 -0.297 0.000 1.102 99 I CA 1.297 62.311 61.300 -0.476 0.000 1.385 99 I CB -0.297 37.468 38.000 -0.392 0.000 1.064 99 I HN 0.257 nan 8.210 nan 0.000 0.414 100 Y N 0.748 120.954 120.300 -0.156 0.000 2.224 100 Y HA -0.253 4.306 4.550 0.016 0.000 0.289 100 Y C 2.858 178.697 175.900 -0.102 0.000 1.146 100 Y CA 1.152 59.196 58.100 -0.094 0.000 1.182 100 Y CB -0.295 38.136 38.460 -0.048 0.000 0.983 100 Y HN 0.164 nan 8.280 nan 0.000 0.524 101 T N 0.231 114.787 114.554 0.003 0.000 2.701 101 T HA -0.195 4.164 4.350 0.015 0.000 0.263 101 T C 1.824 176.474 174.700 -0.083 0.000 1.040 101 T CA 1.472 63.546 62.100 -0.045 0.000 1.147 101 T CB -0.320 68.491 68.868 -0.096 0.000 0.865 101 T HN 0.289 nan 8.240 nan 0.000 0.426 102 M N 0.421 119.827 119.600 -0.323 0.000 2.202 102 M HA -0.012 4.476 4.480 0.015 0.000 0.262 102 M C 2.120 178.170 176.300 -0.417 0.000 1.063 102 M CA 1.512 56.493 55.300 -0.532 0.000 1.097 102 M CB -0.649 31.211 32.600 -1.232 0.000 1.382 102 M HN 0.230 nan 8.290 nan 0.000 0.413 103 I N -1.232 119.158 120.570 -0.300 0.000 2.406 103 I HA -0.255 3.924 4.170 0.015 0.000 0.249 103 I C 2.485 178.648 176.117 0.077 0.000 1.122 103 I CA 1.017 62.314 61.300 -0.006 0.000 1.431 103 I CB -0.487 37.569 38.000 0.094 0.000 1.087 103 I HN 0.216 nan 8.210 nan 0.000 0.424 104 Y N 2.474 122.751 120.300 -0.039 0.000 2.151 104 Y HA -0.279 4.279 4.550 0.014 0.000 0.284 104 Y C 2.507 178.399 175.900 -0.012 0.000 1.166 104 Y CA 1.664 59.752 58.100 -0.021 0.000 1.163 104 Y CB -0.237 38.205 38.460 -0.031 0.000 0.974 104 Y HN -0.017 nan 8.280 nan 0.000 0.511 105 R N 0.290 120.812 120.500 0.038 0.000 2.328 105 R HA -0.067 4.282 4.340 0.015 0.000 0.207 105 R C 0.764 177.025 176.300 -0.065 0.000 1.056 105 R CA 0.973 57.046 56.100 -0.045 0.000 1.016 105 R CB -0.259 30.073 30.300 0.053 0.000 0.872 105 R HN 0.463 nan 8.270 nan 0.000 0.471 106 N N 0.301 118.980 118.700 -0.034 0.000 2.238 106 N HA 0.131 4.880 4.740 0.015 0.000 0.222 106 N C -0.652 174.834 175.510 -0.040 0.000 1.133 106 N CA 0.150 53.196 53.050 -0.007 0.000 0.854 106 N CB 0.817 39.344 38.487 0.066 0.000 1.041 106 N HN 0.082 nan 8.380 nan 0.000 0.510 107 L N 0.888 122.041 121.223 -0.116 0.000 2.346 107 L HA 0.386 4.735 4.340 0.015 0.000 0.276 107 L C 0.926 177.710 176.870 -0.144 0.000 1.006 107 L CA -0.660 54.113 54.840 -0.112 0.000 0.817 107 L CB 2.610 44.596 42.059 -0.121 0.000 1.272 107 L HN -0.237 nan 8.230 nan 0.000 0.421 108 V N 3.732 123.600 119.914 -0.078 0.000 3.387 108 V HA -0.015 4.114 4.120 0.015 0.000 0.353 108 V C 0.683 176.731 176.094 -0.078 0.000 1.193 108 V CA 0.248 62.506 62.300 -0.070 0.000 1.379 108 V CB -0.062 31.742 31.823 -0.032 0.000 1.157 108 V HN 0.523 nan 8.190 nan 0.000 0.431 109 V N 0.000 119.834 119.914 -0.133 0.000 2.409 109 V HA 0.000 4.129 4.120 0.015 0.000 0.244 109 V CA 0.000 62.236 62.300 -0.107 0.000 1.235 109 V CB 0.000 31.750 31.823 -0.121 0.000 1.184 109 V HN 0.000 nan 8.190 nan 0.000 0.556