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_C 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 0.000 176.608 176.600 0.013 0.000 1.382 25 E CA 0.000 56.408 56.400 0.013 0.000 0.976 25 E CB 0.000 29.707 29.700 0.011 0.000 0.812 26 T N 5.054 119.619 114.554 0.018 0.000 2.794 26 T HA 0.319 4.666 4.350 -0.005 0.000 0.304 26 T C 0.493 175.213 174.700 0.033 0.000 0.973 26 T CA -0.295 61.813 62.100 0.014 0.000 0.972 26 T CB 0.020 68.889 68.868 0.003 0.000 0.952 26 T HN 0.356 nan 8.240 nan 0.000 0.509 27 L N 3.523 124.763 121.223 0.028 0.000 2.439 27 L HA 0.512 4.849 4.340 -0.005 0.000 0.269 27 L C 0.091 176.990 176.870 0.049 0.000 1.179 27 L CA -0.533 54.334 54.840 0.045 0.000 0.828 27 L CB 0.604 42.673 42.059 0.018 0.000 1.106 27 L HN 0.295 nan 8.230 nan 0.000 0.467 28 V N 2.037 122.004 119.914 0.088 0.000 3.001 28 V HA 0.491 4.608 4.120 -0.005 0.000 0.314 28 V C -0.352 175.807 176.094 0.108 0.000 1.099 28 V CA -0.925 61.427 62.300 0.087 0.000 0.989 28 V CB 2.170 34.061 31.823 0.113 0.000 1.040 28 V HN 0.697 nan 8.190 nan 0.000 0.434 29 R N 2.644 123.193 120.500 0.082 0.000 2.320 29 R HA 0.459 4.796 4.340 -0.005 0.000 0.319 29 R C -2.856 173.501 176.300 0.095 0.000 0.969 29 R CA -1.795 54.355 56.100 0.083 0.000 0.857 29 R CB 1.779 32.105 30.300 0.044 0.000 1.160 29 R HN 0.456 nan 8.270 nan 0.000 0.491 30 P HA 0.077 nan 4.420 nan 0.000 0.276 30 P C -0.803 176.543 177.300 0.077 0.000 1.243 30 P CA -0.226 62.940 63.100 0.110 0.000 0.768 30 P CB 0.760 32.535 31.700 0.124 0.000 0.856 31 K N 5.035 125.474 120.400 0.065 0.000 2.402 31 K HA -0.052 4.265 4.320 -0.005 0.000 0.265 31 K C -1.471 175.149 176.600 0.035 0.000 0.978 31 K CA -0.733 55.582 56.287 0.047 0.000 0.913 31 K CB -0.682 31.847 32.500 0.047 0.000 0.954 31 K HN 0.306 nan 8.250 nan 0.000 0.511 32 P HA -0.262 nan 4.420 nan 0.000 0.217 32 P C 0.770 178.072 177.300 0.003 0.000 1.162 32 P CA 1.487 64.596 63.100 0.014 0.000 0.901 32 P CB 0.185 31.892 31.700 0.012 0.000 0.793 33 E N -0.684 119.517 120.200 0.002 0.000 2.013 33 E HA -0.204 4.143 4.350 -0.005 0.000 0.202 33 E C 2.015 178.592 176.600 -0.037 0.000 1.018 33 E CA 1.187 57.578 56.400 -0.014 0.000 0.834 33 E CB -1.409 28.288 29.700 -0.005 0.000 0.770 33 E HN 0.138 nan 8.360 nan 0.000 0.459 34 L N 1.062 122.270 121.223 -0.025 0.000 2.042 34 L HA -0.156 4.181 4.340 -0.005 0.000 0.210 34 L C 2.427 179.267 176.870 -0.050 0.000 1.076 34 L CA 1.314 56.126 54.840 -0.048 0.000 0.749 34 L CB -0.705 41.361 42.059 0.011 0.000 0.893 34 L HN 0.112 nan 8.230 nan 0.000 0.432 35 L N 0.147 121.368 121.223 -0.003 0.000 2.012 35 L HA -0.268 4.069 4.340 -0.005 0.000 0.210 35 L C 2.662 179.520 176.870 -0.021 0.000 1.073 35 L CA 2.300 57.152 54.840 0.021 0.000 0.748 35 L CB -0.852 41.238 42.059 0.051 0.000 0.891 35 L HN 0.440 nan 8.230 nan 0.000 0.431 36 K N -0.935 119.444 120.400 -0.036 0.000 2.103 36 K HA -0.209 4.108 4.320 -0.005 0.000 0.207 36 K C 2.092 178.625 176.600 -0.111 0.000 1.048 36 K CA 1.490 57.744 56.287 -0.055 0.000 0.930 36 K CB -0.273 32.199 32.500 -0.045 0.000 0.716 36 K HN 0.347 nan 8.250 nan 0.000 0.444 37 L N 1.813 122.940 121.223 -0.160 0.000 1.976 37 L HA -0.197 4.140 4.340 -0.005 0.000 0.209 37 L C 2.184 178.849 176.870 -0.343 0.000 1.071 37 L CA 1.645 56.308 54.840 -0.295 0.000 0.746 37 L CB -1.085 40.761 42.059 -0.353 0.000 0.890 37 L HN 0.322 nan 8.230 nan 0.000 0.432 38 L N -0.037 121.019 121.223 -0.278 0.000 2.051 38 L HA -0.320 4.017 4.340 -0.005 0.000 0.214 38 L C 2.661 179.351 176.870 -0.300 0.000 1.076 38 L CA 1.777 56.437 54.840 -0.299 0.000 0.758 38 L CB -0.779 41.106 42.059 -0.289 0.000 0.890 38 L HN 0.317 nan 8.230 nan 0.000 0.433 39 K N 0.486 120.774 120.400 -0.187 0.000 2.044 39 K HA -0.208 4.109 4.320 -0.005 0.000 0.210 39 K C 2.269 178.778 176.600 -0.151 0.000 1.049 39 K CA 1.946 58.153 56.287 -0.133 0.000 0.927 39 K CB -0.512 31.950 32.500 -0.064 0.000 0.713 39 K HN 0.436 nan 8.250 nan 0.000 0.443 40 S N 1.120 116.730 115.700 -0.149 0.000 2.441 40 S HA -0.130 4.338 4.470 -0.005 0.000 0.242 40 S C 1.843 176.394 174.600 -0.081 0.000 1.018 40 S CA 1.409 59.549 58.200 -0.101 0.000 0.988 40 S CB -0.835 62.307 63.200 -0.096 0.000 0.778 40 S HN 0.256 nan 8.310 nan 0.000 0.498 41 V N -2.531 117.291 119.914 -0.152 0.000 3.342 41 V HA 0.724 4.841 4.120 -0.005 0.000 0.322 41 V C 1.136 177.122 176.094 -0.180 0.000 1.370 41 V CA -0.173 62.060 62.300 -0.111 0.000 1.170 41 V CB -0.963 30.812 31.823 -0.080 0.000 1.101 41 V HN 0.861 nan 8.190 nan 0.000 0.442 42 G N -0.161 108.531 108.800 -0.181 0.000 2.203 42 G HA2 0.079 4.036 3.960 -0.005 0.000 0.231 42 G HA3 0.079 4.036 3.960 -0.005 0.000 0.231 42 G C 0.130 174.878 174.900 -0.252 0.000 1.058 42 G CA 0.104 45.120 45.100 -0.140 0.000 0.781 42 G HN 1.653 nan 8.290 nan 0.000 0.496 43 A N -0.451 122.158 122.820 -0.351 0.000 2.303 43 A HA 0.849 5.167 4.320 -0.005 0.000 0.317 43 A C 0.369 177.987 177.584 0.056 0.000 1.149 43 A CA -0.288 51.587 52.037 -0.271 0.000 0.822 43 A CB 0.890 19.611 19.000 -0.464 0.000 1.131 43 A HN 0.514 nan 8.150 nan 0.000 0.493 44 Q N 1.228 121.149 119.800 0.201 0.000 3.300 44 Q HA 0.350 4.687 4.340 -0.005 0.000 0.271 44 Q C -1.429 174.557 176.000 -0.024 0.000 0.926 44 Q CA -0.058 55.801 55.803 0.094 0.000 0.788 44 Q CB 0.935 29.705 28.738 0.053 0.000 1.385 44 Q HN 0.742 nan 8.270 nan 0.000 0.424 45 K N -0.300 120.024 120.400 -0.126 0.000 2.642 45 K HA 0.211 4.528 4.320 -0.005 0.000 0.290 45 K C -0.917 175.501 176.600 -0.304 0.000 1.006 45 K CA -0.737 55.276 56.287 -0.455 0.000 0.869 45 K CB 1.312 33.133 32.500 -1.132 0.000 1.499 45 K HN -0.014 nan 8.250 nan 0.000 0.403 46 D N 0.268 120.538 120.400 -0.215 0.000 2.367 46 D HA -0.003 4.634 4.640 -0.005 0.000 0.207 46 D C -0.201 176.076 176.300 -0.038 0.000 1.034 46 D CA 0.792 54.760 54.000 -0.054 0.000 0.861 46 D CB 0.694 41.472 40.800 -0.036 0.000 0.943 46 D HN 0.572 nan 8.370 nan 0.000 0.515 47 T N -2.645 111.780 114.554 -0.215 0.000 2.933 47 T HA 0.641 4.988 4.350 -0.005 0.000 0.305 47 T C -1.039 173.492 174.700 -0.282 0.000 1.092 47 T CA -0.858 61.187 62.100 -0.091 0.000 1.008 47 T CB 1.726 70.565 68.868 -0.050 0.000 1.102 47 T HN -0.133 nan 8.240 nan 0.000 0.469 48 Y N -0.074 120.267 120.300 0.069 0.000 2.974 48 Y HA 0.773 5.317 4.550 -0.011 0.000 0.310 48 Y C 0.470 176.415 175.900 0.074 0.000 1.526 48 Y CA -1.066 57.086 58.100 0.085 0.000 1.087 48 Y CB 1.023 39.562 38.460 0.131 0.000 1.404 48 Y HN 0.928 nan 8.280 nan 0.000 0.491 49 T N -1.439 113.285 114.554 0.283 0.000 2.829 49 T HA 0.278 4.625 4.350 -0.005 0.000 0.280 49 T C 0.813 175.614 174.700 0.170 0.000 0.999 49 T CA -0.817 61.385 62.100 0.169 0.000 0.983 49 T CB 1.045 69.980 68.868 0.111 0.000 0.968 49 T HN 0.516 nan 8.240 nan 0.000 0.446 50 M N 1.740 121.434 119.600 0.157 0.000 2.124 50 M HA -0.206 4.271 4.480 -0.005 0.000 0.253 50 M C 2.126 178.508 176.300 0.137 0.000 1.077 50 M CA 2.060 57.464 55.300 0.173 0.000 1.085 50 M CB -1.291 31.433 32.600 0.207 0.000 1.320 50 M HN 0.908 nan 8.290 nan 0.000 0.404 51 K N 0.219 120.681 120.400 0.103 0.000 2.160 51 K HA -0.199 4.118 4.320 -0.005 0.000 0.206 51 K C 1.707 178.334 176.600 0.044 0.000 1.047 51 K CA 1.707 58.032 56.287 0.063 0.000 0.930 51 K CB 0.048 32.563 32.500 0.026 0.000 0.720 51 K HN 0.491 nan 8.250 nan 0.000 0.450 52 E N -0.100 120.135 120.200 0.058 0.000 2.046 52 E HA -0.126 4.221 4.350 -0.005 0.000 0.190 52 E C 2.067 178.674 176.600 0.012 0.000 0.982 52 E CA 1.183 57.594 56.400 0.018 0.000 0.800 52 E CB 0.034 29.837 29.700 0.172 0.000 0.756 52 E HN 0.066 nan 8.360 nan 0.000 0.449 53 V N 2.121 122.077 119.914 0.069 0.000 2.214 53 V HA -0.311 3.806 4.120 -0.005 0.000 0.245 53 V C 2.472 178.622 176.094 0.092 0.000 1.047 53 V CA 1.826 64.162 62.300 0.059 0.000 0.998 53 V CB -0.790 31.075 31.823 0.070 0.000 0.633 53 V HN 0.256 nan 8.190 nan 0.000 0.446 54 L N -0.877 120.403 121.223 0.094 0.000 2.064 54 L HA -0.286 4.051 4.340 -0.005 0.000 0.216 54 L C 2.414 179.333 176.870 0.082 0.000 1.077 54 L CA 2.187 57.076 54.840 0.082 0.000 0.766 54 L CB -0.782 41.316 42.059 0.065 0.000 0.890 54 L HN 0.408 nan 8.230 nan 0.000 0.435 55 F N -0.556 119.341 119.950 -0.088 0.000 2.171 55 F HA -0.258 4.267 4.527 -0.003 0.000 0.300 55 F C 2.244 177.976 175.800 -0.113 0.000 1.090 55 F CA 1.439 59.346 58.000 -0.154 0.000 1.293 55 F CB -0.253 38.565 39.000 -0.304 0.000 1.013 55 F HN -0.053 nan 8.300 nan 0.000 0.486 56 Y N 0.119 120.390 120.300 -0.048 0.000 2.243 56 Y HA -0.051 4.497 4.550 -0.004 0.000 0.293 56 Y C 2.400 178.246 175.900 -0.090 0.000 1.124 56 Y CA 1.026 59.044 58.100 -0.137 0.000 1.159 56 Y CB -1.023 37.388 38.460 -0.081 0.000 1.008 56 Y HN 0.004 nan 8.280 nan 0.000 0.527 57 L N -0.950 120.353 121.223 0.133 0.000 2.079 57 L HA -0.204 4.133 4.340 -0.005 0.000 0.210 57 L C 2.543 179.503 176.870 0.149 0.000 1.081 57 L CA 1.457 56.391 54.840 0.156 0.000 0.752 57 L CB -1.048 41.108 42.059 0.163 0.000 0.896 57 L HN 0.330 nan 8.230 nan 0.000 0.433 58 G N -1.364 107.457 108.800 0.035 0.000 2.408 58 G HA2 -0.212 3.745 3.960 -0.005 0.000 0.217 58 G HA3 -0.212 3.745 3.960 -0.005 0.000 0.217 58 G C 1.535 176.390 174.900 -0.075 0.000 1.150 58 G CA 0.113 45.198 45.100 -0.026 0.000 0.776 58 G HN 0.241 nan 8.290 nan 0.000 0.542 59 Q N -0.495 119.220 119.800 -0.140 0.000 2.079 59 Q HA -0.071 4.266 4.340 -0.005 0.000 0.200 59 Q C 2.139 178.162 176.000 0.038 0.000 0.974 59 Q CA 0.857 56.590 55.803 -0.117 0.000 0.840 59 Q CB -0.622 28.011 28.738 -0.175 0.000 0.898 59 Q HN 0.596 nan 8.270 nan 0.000 0.430 60 Y N 1.493 121.770 120.300 -0.038 0.000 2.030 60 Y HA -0.253 4.294 4.550 -0.005 0.000 0.274 60 Y C 2.175 178.079 175.900 0.007 0.000 1.153 60 Y CA 1.530 59.621 58.100 -0.015 0.000 1.115 60 Y CB -0.728 37.724 38.460 -0.013 0.000 0.969 60 Y HN 0.003 nan 8.280 nan 0.000 0.488 61 I N -0.572 119.979 120.570 -0.032 0.000 2.113 61 I HA -0.445 3.722 4.170 -0.005 0.000 0.242 61 I C 2.458 178.563 176.117 -0.021 0.000 1.064 61 I CA 1.712 62.953 61.300 -0.098 0.000 1.320 61 I CB -0.506 37.513 38.000 0.032 0.000 1.028 61 I HN 0.331 nan 8.210 nan 0.000 0.406 62 M N 0.158 119.752 119.600 -0.010 0.000 2.200 62 M HA -0.200 4.277 4.480 -0.005 0.000 0.261 62 M C 2.501 178.855 176.300 0.090 0.000 1.074 62 M CA 2.246 57.557 55.300 0.019 0.000 1.098 62 M CB -1.825 30.724 32.600 -0.084 0.000 1.268 62 M HN 0.207 nan 8.290 nan 0.000 0.432 63 T N -0.068 114.497 114.554 0.019 0.000 2.849 63 T HA -0.159 4.188 4.350 -0.005 0.000 0.270 63 T C 1.790 176.480 174.700 -0.016 0.000 1.066 63 T CA 1.454 63.565 62.100 0.017 0.000 1.130 63 T CB -0.220 68.656 68.868 0.013 0.000 0.864 63 T HN 0.155 nan 8.240 nan 0.000 0.481 64 K N 1.019 121.370 120.400 -0.083 0.000 2.432 64 K HA 0.137 4.454 4.320 -0.005 0.000 0.196 64 K C 0.303 176.828 176.600 -0.124 0.000 1.038 64 K CA 0.064 56.251 56.287 -0.168 0.000 0.986 64 K CB -0.012 32.227 32.500 -0.434 0.000 0.782 64 K HN 0.118 nan 8.250 nan 0.000 0.485 65 R N 0.436 120.913 120.500 -0.038 0.000 3.079 65 R HA -0.163 4.174 4.340 -0.005 0.000 0.254 65 R C -0.520 175.643 176.300 -0.229 0.000 0.900 65 R CA 0.530 56.549 56.100 -0.135 0.000 0.641 65 R CB -1.814 28.376 30.300 -0.183 0.000 1.307 65 R HN 0.239 nan 8.270 nan 0.000 0.477 66 L N 0.648 121.800 121.223 -0.119 0.000 2.959 66 L HA 0.192 4.529 4.340 -0.005 0.000 0.259 66 L C 0.348 177.156 176.870 -0.103 0.000 1.185 66 L CA -0.479 54.294 54.840 -0.112 0.000 0.998 66 L CB 0.027 42.022 42.059 -0.107 0.000 1.337 66 L HN 0.296 nan 8.230 nan 0.000 0.555 67 Y N -2.212 118.003 120.300 -0.143 0.000 2.387 67 Y HA 0.547 5.094 4.550 -0.004 0.000 0.330 67 Y C 0.167 175.992 175.900 -0.125 0.000 1.133 67 Y CA -1.829 56.134 58.100 -0.229 0.000 1.152 67 Y CB 0.435 38.771 38.460 -0.206 0.000 1.215 67 Y HN -0.102 nan 8.280 nan 0.000 0.466 68 D N 3.118 123.429 120.400 -0.148 0.000 2.533 68 D HA -0.106 4.531 4.640 -0.005 0.000 0.236 68 D C 0.928 177.248 176.300 0.032 0.000 1.137 68 D CA 0.393 54.421 54.000 0.045 0.000 0.867 68 D CB 0.905 41.696 40.800 -0.014 0.000 1.170 68 D HN 0.934 nan 8.370 nan 0.000 0.474 69 E N 2.769 122.958 120.200 -0.018 0.000 2.338 69 E HA -0.154 4.193 4.350 -0.005 0.000 0.197 69 E C 0.612 177.249 176.600 0.063 0.000 1.007 69 E CA 0.761 57.163 56.400 0.004 0.000 0.849 69 E CB 0.016 29.684 29.700 -0.053 0.000 0.774 69 E HN 0.409 nan 8.360 nan 0.000 0.506 70 K N 0.242 120.670 120.400 0.048 0.000 2.387 70 K HA 0.185 4.502 4.320 -0.005 0.000 0.203 70 K C -0.189 176.436 176.600 0.042 0.000 1.030 70 K CA 0.020 56.333 56.287 0.043 0.000 1.099 70 K CB 0.875 33.393 32.500 0.029 0.000 0.863 70 K HN 0.029 nan 8.250 nan 0.000 0.529 71 Q N 0.609 120.426 119.800 0.028 0.000 3.737 71 Q HA 0.100 4.437 4.340 -0.005 0.000 0.182 71 Q C -0.322 175.633 176.000 -0.076 0.000 0.855 71 Q CA -0.045 55.745 55.803 -0.022 0.000 0.781 71 Q CB 1.269 29.922 28.738 -0.141 0.000 1.464 71 Q HN 0.129 nan 8.270 nan 0.000 0.462 72 Q N -0.099 119.719 119.800 0.030 0.000 2.368 72 Q HA -0.216 4.122 4.340 -0.005 0.000 0.210 72 Q C 1.325 177.267 176.000 -0.097 0.000 0.982 72 Q CA 1.835 57.636 55.803 -0.004 0.000 0.884 72 Q CB -0.163 28.475 28.738 -0.167 0.000 0.933 72 Q HN 0.679 nan 8.270 nan 0.000 0.460 73 H N -1.307 117.706 119.070 -0.094 0.000 2.555 73 H HA 0.175 4.727 4.556 -0.005 0.000 0.269 73 H C 0.227 175.443 175.328 -0.186 0.000 0.988 73 H CA 0.062 56.037 56.048 -0.121 0.000 1.178 73 H CB 0.007 29.717 29.762 -0.088 0.000 1.373 73 H HN 0.056 nan 8.280 nan 0.000 0.588 74 I N 1.949 122.109 120.570 -0.683 0.000 2.331 74 I HA 0.222 4.389 4.170 -0.005 0.000 0.292 74 I C -0.699 174.966 176.117 -0.754 0.000 0.998 74 I CA -1.097 59.764 61.300 -0.731 0.000 1.267 74 I CB 1.987 39.513 38.000 -0.790 0.000 1.386 74 I HN -0.008 nan 8.210 nan 0.000 0.476 75 V N 7.157 126.558 119.914 -0.856 0.000 2.357 75 V HA 0.246 4.363 4.120 -0.005 0.000 0.284 75 V C -0.862 174.806 176.094 -0.710 0.000 1.018 75 V CA -0.655 61.141 62.300 -0.840 0.000 0.841 75 V CB 0.832 31.910 31.823 -1.241 0.000 0.991 75 V HN 0.383 nan 8.190 nan 0.000 0.437 76 Y N 3.772 123.940 120.300 -0.220 0.000 2.595 76 Y HA 0.312 4.860 4.550 -0.004 0.000 0.336 76 Y C 1.283 177.134 175.900 -0.081 0.000 0.996 76 Y CA -1.186 56.837 58.100 -0.128 0.000 1.260 76 Y CB 0.754 39.142 38.460 -0.120 0.000 1.108 76 Y HN 0.849 nan 8.280 nan 0.000 0.509 77 C N -1.759 117.609 119.300 0.114 0.000 2.674 77 C HA 0.169 4.626 4.460 -0.005 0.000 0.276 77 C C 1.221 176.271 174.990 0.101 0.000 1.300 77 C CA -0.181 58.908 59.018 0.119 0.000 1.732 77 C CB -1.235 26.647 27.740 0.237 0.000 2.076 77 C HN 0.757 nan 8.230 nan 0.000 0.548 78 S N 1.946 117.711 115.700 0.109 0.000 2.549 78 S HA 0.050 4.517 4.470 -0.005 0.000 0.278 78 S C 0.551 175.175 174.600 0.040 0.000 1.344 78 S CA 0.575 58.818 58.200 0.072 0.000 1.025 78 S CB -0.221 63.015 63.200 0.061 0.000 0.851 78 S HN 0.720 nan 8.310 nan 0.000 0.530 79 N N 0.078 118.794 118.700 0.026 0.000 2.741 79 N HA -0.193 4.544 4.740 -0.005 0.000 0.250 79 N C -0.874 174.644 175.510 0.013 0.000 1.115 79 N CA 1.571 54.628 53.050 0.010 0.000 0.724 79 N CB -1.310 37.174 38.487 -0.006 0.000 1.090 79 N HN 0.943 nan 8.380 nan 0.000 0.558 80 D N -1.227 119.190 120.400 0.029 0.000 2.803 80 D HA 0.253 4.890 4.640 -0.005 0.000 0.218 80 D C 0.773 177.102 176.300 0.049 0.000 1.245 80 D CA -0.724 53.300 54.000 0.040 0.000 0.821 80 D CB 0.746 41.565 40.800 0.032 0.000 1.626 80 D HN -0.121 nan 8.370 nan 0.000 0.487 81 L N 3.356 124.615 121.223 0.060 0.000 2.089 81 L HA -0.063 4.274 4.340 -0.005 0.000 0.213 81 L C 1.740 178.599 176.870 -0.018 0.000 1.079 81 L CA 1.738 56.593 54.840 0.024 0.000 0.758 81 L CB -0.706 41.363 42.059 0.017 0.000 0.891 81 L HN 0.723 nan 8.230 nan 0.000 0.433 82 L N -0.222 121.010 121.223 0.014 0.000 2.079 82 L HA -0.087 4.250 4.340 -0.005 0.000 0.210 82 L C 2.334 179.111 176.870 -0.156 0.000 1.081 82 L CA 2.179 56.938 54.840 -0.135 0.000 0.752 82 L CB -1.537 40.553 42.059 0.051 0.000 0.896 82 L HN 0.310 nan 8.230 nan 0.000 0.433 83 G N -1.252 107.557 108.800 0.016 0.000 2.432 83 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.219 83 G HA3 -0.245 3.712 3.960 -0.005 0.000 0.219 83 G C 1.259 176.201 174.900 0.070 0.000 1.135 83 G CA 0.780 45.934 45.100 0.091 0.000 0.767 83 G HN 0.440 nan 8.290 nan 0.000 0.550 84 D N 0.892 121.307 120.400 0.025 0.000 2.078 84 D HA -0.097 4.540 4.640 -0.005 0.000 0.193 84 D C 2.741 179.061 176.300 0.032 0.000 0.990 84 D CA 0.718 54.734 54.000 0.027 0.000 0.827 84 D CB -0.503 40.302 40.800 0.008 0.000 0.975 84 D HN 0.303 nan 8.370 nan 0.000 0.451 85 L N -0.155 121.051 121.223 -0.028 0.000 2.043 85 L HA -0.193 4.144 4.340 -0.005 0.000 0.212 85 L C 2.465 179.447 176.870 0.187 0.000 1.075 85 L CA 1.044 55.879 54.840 -0.009 0.000 0.752 85 L CB -0.480 41.467 42.059 -0.187 0.000 0.891 85 L HN -0.019 nan 8.230 nan 0.000 0.432 86 F N -0.052 119.901 119.950 0.006 0.000 2.473 86 F HA 0.230 4.753 4.527 -0.006 0.000 0.294 86 F C 1.914 177.710 175.800 -0.007 0.000 1.103 86 F CA 0.353 58.334 58.000 -0.031 0.000 1.442 86 F CB -1.062 37.886 39.000 -0.087 0.000 1.097 86 F HN 0.204 nan 8.300 nan 0.000 0.547 87 G N 1.134 110.057 108.800 0.205 0.000 2.225 87 G HA2 -0.067 3.890 3.960 -0.005 0.000 0.264 87 G HA3 -0.067 3.890 3.960 -0.005 0.000 0.264 87 G C -0.247 174.732 174.900 0.131 0.000 1.060 87 G CA 0.261 45.439 45.100 0.131 0.000 0.833 87 G HN 0.685 nan 8.290 nan 0.000 0.498 88 V N -3.828 116.193 119.914 0.177 0.000 2.888 88 V HA 0.873 4.990 4.120 -0.005 0.000 0.309 88 V C -1.245 174.968 176.094 0.200 0.000 1.114 88 V CA -1.248 61.161 62.300 0.181 0.000 0.940 88 V CB 2.125 34.078 31.823 0.216 0.000 1.021 88 V HN 0.006 nan 8.190 nan 0.000 0.426 89 P HA 0.066 nan 4.420 nan 0.000 0.220 89 P C 0.519 177.938 177.300 0.198 0.000 1.152 89 P CA 1.528 64.718 63.100 0.150 0.000 0.812 89 P CB 0.445 32.209 31.700 0.108 0.000 0.792 90 S N -1.070 114.764 115.700 0.223 0.000 2.643 90 S HA 0.719 5.186 4.470 -0.005 0.000 0.270 90 S C -1.191 173.565 174.600 0.259 0.000 1.166 90 S CA -0.781 57.527 58.200 0.180 0.000 0.815 90 S CB 1.440 64.743 63.200 0.171 0.000 1.139 90 S HN 0.175 nan 8.310 nan 0.000 0.472 91 F N -1.795 118.150 119.950 -0.008 0.000 2.799 91 F HA 0.788 5.312 4.527 -0.004 0.000 0.316 91 F C -1.017 174.744 175.800 -0.065 0.000 1.155 91 F CA -0.655 57.332 58.000 -0.022 0.000 0.916 91 F CB 0.961 39.962 39.000 0.002 0.000 1.294 91 F HN 0.782 nan 8.300 nan 0.000 0.447 92 S N 0.640 116.427 115.700 0.145 0.000 2.525 92 S HA 0.521 4.988 4.470 -0.005 0.000 0.290 92 S C 0.767 175.489 174.600 0.204 0.000 1.152 92 S CA -0.134 58.109 58.200 0.071 0.000 1.072 92 S CB 1.502 64.779 63.200 0.129 0.000 1.027 92 S HN 1.684 nan 8.310 nan 0.000 0.500 93 V N 3.275 123.259 119.914 0.118 0.000 3.241 93 V HA 0.076 4.193 4.120 -0.005 0.000 0.269 93 V C 1.520 177.603 176.094 -0.019 0.000 1.151 93 V CA 1.243 63.626 62.300 0.138 0.000 1.158 93 V CB -0.971 30.908 31.823 0.094 0.000 0.764 93 V HN 0.833 nan 8.190 nan 0.000 0.508 94 K N 0.604 120.938 120.400 -0.109 0.000 2.400 94 K HA 0.135 4.452 4.320 -0.005 0.000 0.194 94 K C 0.471 176.764 176.600 -0.512 0.000 1.033 94 K CA 0.342 56.403 56.287 -0.377 0.000 1.021 94 K CB 0.093 32.453 32.500 -0.233 0.000 0.808 94 K HN 0.634 nan 8.250 nan 0.000 0.505 95 E N 1.121 121.182 120.200 -0.233 0.000 1.856 95 E HA 0.033 4.380 4.350 -0.005 0.000 0.263 95 E C -0.068 176.430 176.600 -0.170 0.000 1.137 95 E CA -0.098 56.204 56.400 -0.162 0.000 1.007 95 E CB 0.220 29.894 29.700 -0.044 0.000 1.117 95 E HN 0.350 nan 8.360 nan 0.000 0.438 96 H N 1.496 120.519 119.070 -0.077 0.000 2.276 96 H HA -0.111 4.445 4.556 0.000 0.000 0.301 96 H C 2.343 177.592 175.328 -0.132 0.000 1.073 96 H CA 1.187 57.153 56.048 -0.137 0.000 1.311 96 H CB 0.225 29.964 29.762 -0.038 0.000 1.379 96 H HN 0.241 nan 8.280 nan 0.000 0.494 97 R N 1.547 122.120 120.500 0.122 0.000 2.083 97 R HA -0.183 4.154 4.340 -0.005 0.000 0.237 97 R C 2.263 178.519 176.300 -0.073 0.000 1.137 97 R CA 1.835 57.990 56.100 0.092 0.000 0.951 97 R CB -0.095 30.238 30.300 0.055 0.000 0.851 97 R HN 0.166 nan 8.270 nan 0.000 0.434 98 K N 0.324 120.651 120.400 -0.122 0.000 2.059 98 K HA -0.172 4.145 4.320 -0.005 0.000 0.212 98 K C 1.975 178.332 176.600 -0.406 0.000 1.050 98 K CA 2.063 58.220 56.287 -0.218 0.000 0.927 98 K CB -0.157 32.234 32.500 -0.182 0.000 0.714 98 K HN 0.284 nan 8.250 nan 0.000 0.447 99 I N -0.246 120.051 120.570 -0.455 0.000 2.676 99 I HA -0.240 3.927 4.170 -0.005 0.000 0.259 99 I C 1.610 177.360 176.117 -0.611 0.000 1.194 99 I CA 0.985 61.885 61.300 -0.667 0.000 1.473 99 I CB -0.137 37.549 38.000 -0.523 0.000 1.096 99 I HN 0.268 nan 8.210 nan 0.000 0.443 100 Y N 0.530 120.547 120.300 -0.471 0.000 2.201 100 Y HA -0.178 4.372 4.550 -0.001 0.000 0.292 100 Y C 2.870 178.198 175.900 -0.954 0.000 1.119 100 Y CA 1.150 58.801 58.100 -0.748 0.000 1.127 100 Y CB -0.360 37.678 38.460 -0.704 0.000 1.019 100 Y HN 0.002 nan 8.280 nan 0.000 0.514 101 T N 0.680 114.977 114.554 -0.428 0.000 2.653 101 T HA -0.290 4.057 4.350 -0.005 0.000 0.268 101 T C 1.808 176.387 174.700 -0.202 0.000 1.035 101 T CA 1.913 63.867 62.100 -0.243 0.000 1.154 101 T CB -0.382 68.403 68.868 -0.139 0.000 0.862 101 T HN 0.300 nan 8.240 nan 0.000 0.441 102 M N -0.089 119.291 119.600 -0.366 0.000 2.229 102 M HA 0.055 4.532 4.480 -0.005 0.000 0.264 102 M C 2.022 178.223 176.300 -0.165 0.000 1.063 102 M CA 1.439 56.490 55.300 -0.414 0.000 1.114 102 M CB -0.403 31.498 32.600 -1.165 0.000 1.387 102 M HN 0.249 nan 8.290 nan 0.000 0.420 103 I N -1.609 118.866 120.570 -0.157 0.000 2.876 103 I HA -0.186 3.981 4.170 -0.005 0.000 0.264 103 I C 1.716 178.006 176.117 0.288 0.000 1.204 103 I CA 0.812 62.191 61.300 0.132 0.000 1.485 103 I CB -0.272 37.802 38.000 0.124 0.000 1.103 103 I HN 0.283 nan 8.210 nan 0.000 0.446 104 Y N 0.808 121.144 120.300 0.060 0.000 2.439 104 Y HA -0.026 4.519 4.550 -0.008 0.000 0.292 104 Y C 2.316 178.244 175.900 0.046 0.000 1.130 104 Y CA 0.031 58.162 58.100 0.052 0.000 1.254 104 Y CB -0.008 38.473 38.460 0.035 0.000 1.000 104 Y HN 0.070 nan 8.280 nan 0.000 0.554 105 R N 0.157 120.780 120.500 0.205 0.000 2.310 105 R HA 0.023 4.360 4.340 -0.005 0.000 0.202 105 R C 0.571 176.950 176.300 0.131 0.000 0.933 105 R CA 0.309 56.491 56.100 0.136 0.000 1.054 105 R CB -0.014 30.348 30.300 0.104 0.000 0.985 105 R HN 0.386 nan 8.270 nan 0.000 0.489 106 N N 0.113 118.909 118.700 0.161 0.000 2.282 106 N HA 0.170 4.907 4.740 -0.005 0.000 0.240 106 N C -0.888 174.697 175.510 0.125 0.000 1.182 106 N CA 0.047 53.180 53.050 0.138 0.000 0.874 106 N CB 0.955 39.541 38.487 0.166 0.000 1.126 106 N HN -0.024 nan 8.380 nan 0.000 0.516 107 L N 1.148 122.445 121.223 0.123 0.000 2.386 107 L HA 0.468 4.806 4.340 -0.005 0.000 0.271 107 L C -0.188 176.716 176.870 0.057 0.000 0.993 107 L CA -0.960 53.939 54.840 0.098 0.000 0.819 107 L CB 2.777 44.905 42.059 0.115 0.000 1.294 107 L HN -0.248 nan 8.230 nan 0.000 0.414 108 V N 3.588 123.529 119.914 0.045 0.000 2.470 108 V HA 0.272 4.389 4.120 -0.005 0.000 0.276 108 V C 0.463 176.560 176.094 0.006 0.000 1.040 108 V CA 0.032 62.347 62.300 0.025 0.000 1.008 108 V CB 0.910 32.747 31.823 0.024 0.000 0.990 108 V HN 0.655 nan 8.190 nan 0.000 0.477 109 V N 0.000 119.908 119.914 -0.010 0.000 2.409 109 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 109 V CA 0.000 62.279 62.300 -0.035 0.000 1.235 109 V CB 0.000 31.806 31.823 -0.029 0.000 1.184 109 V HN 0.000 nan 8.190 nan 0.000 0.556