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 2v8m_1_C DATA FIRST_RESID 1 DATA SEQUENCE ASIPSSASVQ LDSYNYDGST FSGKIYVKNI AYSKKVTVVY ADGSDNWNNN DATA SEQUENCE GNIIAASFSG PISGSNYEYW TFSASVKGIK EFYIKYEVSG KTYYDNNNSA DATA SEQUENCE NYQVST VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.732 177.584 0.246 0.000 1.274 1 A CA 0.000 52.148 52.037 0.185 0.000 0.836 1 A CB 0.000 19.139 19.000 0.231 0.000 0.831 2 S N 0.859 116.641 115.700 0.138 0.000 2.586 2 S HA 0.532 4.962 4.470 -0.067 0.000 0.274 2 S C 0.511 174.974 174.600 -0.228 0.000 1.281 2 S CA -0.527 57.690 58.200 0.028 0.000 1.035 2 S CB 0.250 63.446 63.200 -0.005 0.000 0.962 2 S HN 0.809 nan 8.310 nan 0.000 0.512 3 I N 4.976 125.337 120.570 -0.349 0.000 2.845 3 I HA 0.112 4.241 4.170 -0.067 0.000 0.296 3 I C -2.000 173.716 176.117 -0.669 0.000 1.216 3 I CA -1.364 59.455 61.300 -0.802 0.000 1.438 3 I CB 0.430 38.186 38.000 -0.406 0.000 1.342 3 I HN 0.481 nan 8.210 nan 0.000 0.577 4 P HA 0.197 nan 4.420 nan 0.000 0.274 4 P C 0.055 177.184 177.300 -0.286 0.000 1.231 4 P CA -0.309 62.437 63.100 -0.590 0.000 0.790 4 P CB 0.733 32.026 31.700 -0.680 0.000 0.951 5 S N 0.030 115.674 115.700 -0.093 0.000 2.412 5 S HA 0.022 4.452 4.470 -0.067 0.000 0.223 5 S C 1.345 175.995 174.600 0.084 0.000 1.048 5 S CA 1.027 59.230 58.200 0.005 0.000 0.954 5 S CB -0.026 63.172 63.200 -0.004 0.000 0.840 5 S HN 0.482 nan 8.310 nan 0.000 0.503 6 S N 0.068 115.829 115.700 0.101 0.000 3.265 6 S HA 0.459 4.889 4.470 -0.067 0.000 0.259 6 S C 0.589 175.283 174.600 0.156 0.000 1.089 6 S CA 0.011 58.279 58.200 0.113 0.000 0.811 6 S CB -0.042 63.197 63.200 0.066 0.000 0.858 6 S HN 0.497 nan 8.310 nan 0.000 0.452 7 A N 1.673 124.580 122.820 0.145 0.000 2.587 7 A HA 0.277 4.557 4.320 -0.067 0.000 0.233 7 A C 1.215 178.933 177.584 0.223 0.000 1.049 7 A CA 0.350 52.477 52.037 0.149 0.000 0.754 7 A CB 0.016 19.090 19.000 0.123 0.000 0.977 7 A HN 0.337 nan 8.150 nan 0.000 0.509 8 S N -0.324 115.439 115.700 0.105 0.000 2.395 8 S HA 0.117 4.547 4.470 -0.067 0.000 0.225 8 S C 0.564 175.297 174.600 0.220 0.000 1.027 8 S CA 1.246 59.448 58.200 0.003 0.000 0.965 8 S CB -0.201 62.688 63.200 -0.518 0.000 0.812 8 S HN 0.937 nan 8.310 nan 0.000 0.482 9 V N 0.443 120.502 119.914 0.242 0.000 2.760 9 V HA 0.694 4.774 4.120 -0.067 0.000 0.309 9 V C -0.852 175.381 176.094 0.232 0.000 1.077 9 V CA -0.847 61.586 62.300 0.221 0.000 0.910 9 V CB 1.781 33.731 31.823 0.212 0.000 1.008 9 V HN 0.190 nan 8.190 nan 0.000 0.424 10 Q N 2.544 122.492 119.800 0.246 0.000 2.313 10 Q HA 0.516 4.816 4.340 -0.067 0.000 0.260 10 Q C -1.833 174.365 176.000 0.330 0.000 0.972 10 Q CA -0.841 55.132 55.803 0.282 0.000 0.886 10 Q CB 2.797 31.659 28.738 0.207 0.000 1.373 10 Q HN 0.937 nan 8.270 nan 0.000 0.416 11 L N 3.425 124.838 121.223 0.317 0.000 2.455 11 L HA 0.133 4.433 4.340 -0.067 0.000 0.272 11 L C 0.437 177.434 176.870 0.211 0.000 1.174 11 L CA 1.091 56.060 54.840 0.215 0.000 0.869 11 L CB 0.953 43.007 42.059 -0.009 0.000 1.130 11 L HN 0.837 nan 8.230 nan 0.000 0.474 12 D N 1.490 121.952 120.400 0.103 0.000 2.259 12 D HA 0.094 4.694 4.640 -0.067 0.000 0.216 12 D C -0.192 176.131 176.300 0.039 0.000 0.961 12 D CA 1.121 55.149 54.000 0.047 0.000 0.878 12 D CB 0.451 41.008 40.800 -0.406 0.000 1.009 12 D HN 0.668 nan 8.370 nan 0.000 0.490 13 S N -1.490 114.216 115.700 0.011 0.000 2.565 13 S HA 0.493 4.922 4.470 -0.067 0.000 0.274 13 S C -1.231 173.423 174.600 0.090 0.000 1.144 13 S CA -1.067 57.148 58.200 0.024 0.000 0.849 13 S CB 0.948 64.104 63.200 -0.074 0.000 1.103 13 S HN 0.305 nan 8.310 nan 0.000 0.455 14 Y N 0.752 121.061 120.300 0.016 0.000 2.581 14 Y HA 0.880 5.389 4.550 -0.068 0.000 0.345 14 Y C -1.046 174.894 175.900 0.067 0.000 1.036 14 Y CA -0.767 57.368 58.100 0.058 0.000 1.042 14 Y CB 1.413 40.068 38.460 0.326 0.000 1.289 14 Y HN 1.044 nan 8.280 nan 0.000 0.471 15 N N 1.078 119.835 118.700 0.094 0.000 2.416 15 N HA 0.560 5.259 4.740 -0.067 0.000 0.276 15 N C -2.526 173.227 175.510 0.405 0.000 1.261 15 N CA -0.485 52.581 53.050 0.026 0.000 0.790 15 N CB 2.196 40.639 38.487 -0.075 0.000 1.554 15 N HN 0.812 nan 8.380 nan 0.000 0.481 16 Y N 0.628 121.010 120.300 0.136 0.000 2.558 16 Y HA 0.362 4.872 4.550 -0.067 0.000 0.333 16 Y C -0.931 175.003 175.900 0.057 0.000 1.125 16 Y CA -0.786 57.412 58.100 0.165 0.000 1.039 16 Y CB 1.829 40.404 38.460 0.193 0.000 1.331 16 Y HN 0.681 nan 8.280 nan 0.000 0.456 17 D N 1.745 121.851 120.400 -0.489 0.000 2.394 17 D HA 0.267 4.867 4.640 -0.067 0.000 0.226 17 D C 1.261 177.209 176.300 -0.587 0.000 0.990 17 D CA 1.488 55.248 54.000 -0.399 0.000 0.902 17 D CB 1.093 41.738 40.800 -0.258 0.000 1.038 17 D HN 0.931 nan 8.370 nan 0.000 0.499 18 G N 0.351 108.465 108.800 -1.144 0.000 3.288 18 G HA2 -0.250 3.669 3.960 -0.067 0.000 0.195 18 G HA3 -0.250 3.669 3.960 -0.067 0.000 0.195 18 G C 1.287 175.899 174.900 -0.481 0.000 1.093 18 G CA 0.750 45.353 45.100 -0.829 0.000 0.852 18 G HN 0.309 nan 8.290 nan 0.000 0.453 19 S N -0.718 114.780 115.700 -0.337 0.000 2.406 19 S HA 0.419 4.848 4.470 -0.067 0.000 0.224 19 S C 0.905 175.489 174.600 -0.027 0.000 1.030 19 S CA 1.819 59.945 58.200 -0.123 0.000 0.958 19 S CB 0.380 63.523 63.200 -0.094 0.000 0.811 19 S HN 1.194 nan 8.310 nan 0.000 0.489 20 T N 0.212 114.736 114.554 -0.050 0.000 2.933 20 T HA 0.550 4.860 4.350 -0.067 0.000 0.305 20 T C -2.132 172.786 174.700 0.362 0.000 1.092 20 T CA -0.800 61.381 62.100 0.134 0.000 1.008 20 T CB 1.321 70.213 68.868 0.040 0.000 1.102 20 T HN 0.328 nan 8.240 nan 0.000 0.469 21 F N 4.171 124.231 119.950 0.184 0.000 2.444 21 F HA 0.675 5.163 4.527 -0.065 0.000 0.342 21 F C 0.144 175.953 175.800 0.014 0.000 1.121 21 F CA -0.432 57.662 58.000 0.156 0.000 0.997 21 F CB 1.137 40.122 39.000 -0.025 0.000 1.130 21 F HN 0.732 nan 8.300 nan 0.000 0.454 22 S N 4.059 119.564 115.700 -0.325 0.000 2.720 22 S HA 1.036 5.466 4.470 -0.067 0.000 0.287 22 S C -0.659 173.190 174.600 -1.252 0.000 1.168 22 S CA -0.386 57.301 58.200 -0.855 0.000 0.832 22 S CB 1.783 64.706 63.200 -0.462 0.000 1.166 22 S HN 1.245 nan 8.310 nan 0.000 0.493 23 G N -0.114 107.751 108.800 -1.559 0.000 2.328 23 G HA2 0.476 4.396 3.960 -0.067 0.000 0.295 23 G HA3 0.476 4.396 3.960 -0.067 0.000 0.295 23 G C -2.281 172.215 174.900 -0.673 0.000 1.413 23 G CA -0.823 43.680 45.100 -0.995 0.000 0.817 23 G HN 0.723 nan 8.290 nan 0.000 0.546 24 K N -0.436 119.802 120.400 -0.271 0.000 2.318 24 K HA 0.816 5.096 4.320 -0.067 0.000 0.249 24 K C -1.190 175.407 176.600 -0.006 0.000 0.942 24 K CA -0.890 55.286 56.287 -0.185 0.000 0.808 24 K CB 1.795 34.099 32.500 -0.327 0.000 1.189 24 K HN 0.431 nan 8.250 nan 0.000 0.428 25 I N 2.836 123.450 120.570 0.074 0.000 2.569 25 I HA 0.226 4.356 4.170 -0.067 0.000 0.290 25 I C -1.161 175.067 176.117 0.185 0.000 1.088 25 I CA -0.883 60.508 61.300 0.151 0.000 1.047 25 I CB 1.755 39.891 38.000 0.227 0.000 1.237 25 I HN 0.558 nan 8.210 nan 0.000 0.421 26 Y N 5.111 125.533 120.300 0.203 0.000 2.480 26 Y HA 0.367 4.876 4.550 -0.069 0.000 0.341 26 Y C 0.007 175.999 175.900 0.154 0.000 1.031 26 Y CA -0.397 57.792 58.100 0.150 0.000 1.295 26 Y CB 0.952 39.390 38.460 -0.035 0.000 1.162 26 Y HN 0.181 nan 8.280 nan 0.000 0.523 27 V N 5.119 125.252 119.914 0.364 0.000 2.409 27 V HA 0.211 4.291 4.120 -0.067 0.000 0.291 27 V C -0.205 176.054 176.094 0.275 0.000 1.020 27 V CA -1.564 60.821 62.300 0.143 0.000 0.848 27 V CB 1.567 33.260 31.823 -0.217 0.000 0.990 27 V HN 0.570 nan 8.190 nan 0.000 0.430 28 K N 3.622 124.134 120.400 0.187 0.000 2.378 28 K HA 0.118 4.398 4.320 -0.067 0.000 0.288 28 K C 0.539 177.115 176.600 -0.040 0.000 1.057 28 K CA -0.201 55.981 56.287 -0.174 0.000 0.971 28 K CB 0.191 32.497 32.500 -0.323 0.000 0.975 28 K HN 0.664 nan 8.250 nan 0.000 0.475 29 N N 5.617 124.285 118.700 -0.053 0.000 2.814 29 N HA -0.022 4.678 4.740 -0.067 0.000 0.304 29 N C 0.537 176.049 175.510 0.002 0.000 1.211 29 N CA 0.212 53.279 53.050 0.028 0.000 1.158 29 N CB -0.237 38.274 38.487 0.039 0.000 1.458 29 N HN 0.609 nan 8.380 nan 0.000 0.519 30 I N -0.135 120.449 120.570 0.024 0.000 2.193 30 I HA -0.044 4.086 4.170 -0.067 0.000 0.240 30 I C 1.124 177.258 176.117 0.028 0.000 1.084 30 I CA 0.653 61.948 61.300 -0.008 0.000 1.365 30 I CB -0.151 37.819 38.000 -0.050 0.000 1.064 30 I HN 0.420 nan 8.210 nan 0.000 0.410 31 A N -1.876 120.985 122.820 0.069 0.000 2.564 31 A HA 0.343 4.623 4.320 -0.067 0.000 0.288 31 A C -0.058 177.610 177.584 0.139 0.000 1.164 31 A CA -0.586 51.508 52.037 0.095 0.000 0.712 31 A CB 0.274 19.322 19.000 0.081 0.000 1.303 31 A HN 0.215 nan 8.150 nan 0.000 0.418 32 Y N 0.900 121.225 120.300 0.042 0.000 2.184 32 Y HA 0.055 4.610 4.550 0.008 0.000 0.290 32 Y C 1.554 177.509 175.900 0.091 0.000 1.129 32 Y CA 2.178 60.304 58.100 0.043 0.000 1.144 32 Y CB 0.092 38.559 38.460 0.012 0.000 0.995 32 Y HN 0.513 nan 8.280 nan 0.000 0.513 33 S N 2.213 118.028 115.700 0.192 0.000 2.443 33 S HA 0.234 4.664 4.470 -0.067 0.000 0.284 33 S C -0.825 173.836 174.600 0.102 0.000 1.206 33 S CA -0.372 57.906 58.200 0.131 0.000 1.074 33 S CB -0.353 62.942 63.200 0.159 0.000 0.963 33 S HN 0.291 nan 8.310 nan 0.000 0.501 34 K N 3.647 124.112 120.400 0.109 0.000 2.469 34 K HA 0.449 4.729 4.320 -0.067 0.000 0.254 34 K C -1.139 175.507 176.600 0.077 0.000 0.939 34 K CA -0.936 55.418 56.287 0.112 0.000 0.812 34 K CB 2.069 34.580 32.500 0.018 0.000 1.301 34 K HN 0.367 nan 8.250 nan 0.000 0.433 35 K N 2.023 122.455 120.400 0.053 0.000 2.616 35 K HA 0.324 4.604 4.320 -0.067 0.000 0.241 35 K C -1.247 175.334 176.600 -0.031 0.000 0.961 35 K CA -0.578 55.730 56.287 0.034 0.000 0.942 35 K CB 1.790 34.329 32.500 0.065 0.000 1.153 35 K HN 0.218 nan 8.250 nan 0.000 0.452 36 V N 2.544 122.327 119.914 -0.217 0.000 2.417 36 V HA 0.455 4.534 4.120 -0.067 0.000 0.291 36 V C 0.016 176.069 176.094 -0.068 0.000 1.024 36 V CA -0.562 61.567 62.300 -0.286 0.000 0.861 36 V CB 1.454 32.843 31.823 -0.724 0.000 0.985 36 V HN 0.874 nan 8.190 nan 0.000 0.436 37 T N 1.291 115.818 114.554 -0.044 0.000 2.900 37 T HA 0.712 5.022 4.350 -0.067 0.000 0.303 37 T C -0.950 173.694 174.700 -0.093 0.000 1.142 37 T CA -0.763 61.313 62.100 -0.039 0.000 1.007 37 T CB 1.839 70.707 68.868 -0.001 0.000 1.156 37 T HN 0.210 nan 8.240 nan 0.000 0.490 38 V N 2.390 122.207 119.914 -0.163 0.000 2.350 38 V HA 0.488 4.567 4.120 -0.067 0.000 0.276 38 V C -0.194 175.894 176.094 -0.011 0.000 1.028 38 V CA -0.639 61.552 62.300 -0.181 0.000 0.860 38 V CB 1.204 32.678 31.823 -0.582 0.000 0.990 38 V HN 0.855 nan 8.190 nan 0.000 0.453 39 V N 6.977 126.832 119.914 -0.098 0.000 2.398 39 V HA 0.541 4.621 4.120 -0.067 0.000 0.286 39 V C -0.496 175.805 176.094 0.344 0.000 1.026 39 V CA -0.598 61.681 62.300 -0.035 0.000 0.868 39 V CB 1.106 32.612 31.823 -0.528 0.000 0.982 39 V HN 0.852 nan 8.190 nan 0.000 0.443 40 Y N 2.746 123.138 120.300 0.153 0.000 2.602 40 Y HA 0.938 5.447 4.550 -0.068 0.000 0.342 40 Y C -0.170 175.516 175.900 -0.357 0.000 1.029 40 Y CA -1.969 56.136 58.100 0.009 0.000 1.080 40 Y CB 1.541 39.959 38.460 -0.070 0.000 1.284 40 Y HN 0.644 nan 8.280 nan 0.000 0.485 41 A N 1.891 124.250 122.820 -0.769 0.000 2.304 41 A HA 0.573 4.852 4.320 -0.067 0.000 0.323 41 A C -0.728 176.590 177.584 -0.445 0.000 1.195 41 A CA -0.500 50.919 52.037 -1.029 0.000 0.826 41 A CB 0.055 18.040 19.000 -1.691 0.000 1.184 41 A HN 0.864 nan 8.150 nan 0.000 0.496 42 D N 1.410 121.606 120.400 -0.340 0.000 2.414 42 D HA 0.337 4.936 4.640 -0.067 0.000 0.251 42 D C 1.428 177.648 176.300 -0.134 0.000 1.252 42 D CA 0.182 54.091 54.000 -0.152 0.000 0.999 42 D CB -0.032 40.701 40.800 -0.112 0.000 1.093 42 D HN 0.436 nan 8.370 nan 0.000 0.515 43 G N -1.092 107.667 108.800 -0.069 0.000 2.657 43 G HA2 -0.274 3.646 3.960 -0.067 0.000 0.224 43 G HA3 -0.274 3.646 3.960 -0.067 0.000 0.224 43 G C 0.860 175.726 174.900 -0.056 0.000 1.086 43 G CA 1.347 46.417 45.100 -0.050 0.000 0.730 43 G HN 0.609 nan 8.290 nan 0.000 0.602 44 S N -0.968 114.689 115.700 -0.072 0.000 2.651 44 S HA 0.346 4.775 4.470 -0.067 0.000 0.246 44 S C 0.193 174.744 174.600 -0.082 0.000 1.039 44 S CA 0.413 58.578 58.200 -0.058 0.000 1.013 44 S CB 0.339 63.516 63.200 -0.039 0.000 0.861 44 S HN 0.358 nan 8.310 nan 0.000 0.485 45 D N 1.366 121.685 120.400 -0.135 0.000 2.772 45 D HA -0.197 4.403 4.640 -0.067 0.000 0.233 45 D C -0.399 175.756 176.300 -0.241 0.000 1.143 45 D CA 0.635 54.519 54.000 -0.193 0.000 0.700 45 D CB -1.202 39.555 40.800 -0.073 0.000 1.076 45 D HN 0.538 nan 8.370 nan 0.000 0.430 46 N N -0.265 118.276 118.700 -0.265 0.000 2.438 46 N HA 0.289 4.989 4.740 -0.067 0.000 0.282 46 N C -0.107 175.214 175.510 -0.316 0.000 1.037 46 N CA -0.474 52.467 53.050 -0.183 0.000 0.942 46 N CB 0.582 39.010 38.487 -0.099 0.000 1.136 46 N HN 0.255 nan 8.380 nan 0.000 0.481 47 W N 1.904 123.189 121.300 -0.026 0.000 3.290 47 W HA 0.267 4.886 4.660 -0.068 0.000 0.287 47 W C 0.633 177.125 176.519 -0.045 0.000 1.288 47 W CA -0.471 56.860 57.345 -0.022 0.000 1.725 47 W CB -0.289 29.182 29.460 0.019 0.000 1.103 47 W HN 0.603 nan 8.180 nan 0.000 0.670 48 N N 1.438 120.196 118.700 0.097 0.000 2.710 48 N HA -0.304 4.396 4.740 -0.067 0.000 0.249 48 N C -0.614 174.946 175.510 0.084 0.000 1.059 48 N CA 1.472 54.549 53.050 0.046 0.000 0.720 48 N CB -1.825 36.643 38.487 -0.031 0.000 0.983 48 N HN 0.404 nan 8.380 nan 0.000 0.544 49 N N -0.555 118.220 118.700 0.125 0.000 2.705 49 N HA -0.286 4.414 4.740 -0.067 0.000 0.255 49 N C -0.861 174.720 175.510 0.117 0.000 1.008 49 N CA 0.740 53.851 53.050 0.101 0.000 0.742 49 N CB -1.368 37.154 38.487 0.059 0.000 0.906 49 N HN 0.697 nan 8.380 nan 0.000 0.541 50 N N -2.713 116.104 118.700 0.194 0.000 2.721 50 N HA -0.228 4.472 4.740 -0.067 0.000 0.249 50 N C 0.973 176.558 175.510 0.124 0.000 1.072 50 N CA 0.333 53.514 53.050 0.219 0.000 0.710 50 N CB -0.859 37.752 38.487 0.207 0.000 0.993 50 N HN 0.678 nan 8.380 nan 0.000 0.547 51 G N -0.610 108.233 108.800 0.073 0.000 2.986 51 G HA2 -0.015 3.905 3.960 -0.067 0.000 0.213 51 G HA3 -0.015 3.905 3.960 -0.067 0.000 0.213 51 G C 0.331 175.210 174.900 -0.035 0.000 1.156 51 G CA -0.089 45.025 45.100 0.023 0.000 0.763 51 G HN 0.217 nan 8.290 nan 0.000 0.547 52 N N 1.362 119.987 118.700 -0.123 0.000 2.602 52 N HA 0.377 5.077 4.740 -0.067 0.000 0.238 52 N C -0.691 174.749 175.510 -0.116 0.000 1.084 52 N CA 0.082 52.920 53.050 -0.352 0.000 0.952 52 N CB 1.269 39.160 38.487 -0.993 0.000 1.244 52 N HN 0.176 nan 8.380 nan 0.000 0.512 53 I N 1.298 121.908 120.570 0.068 0.000 2.603 53 I HA 0.501 4.630 4.170 -0.067 0.000 0.300 53 I C -0.044 176.187 176.117 0.190 0.000 1.017 53 I CA -0.825 60.556 61.300 0.134 0.000 1.098 53 I CB 2.443 40.491 38.000 0.079 0.000 1.279 53 I HN 0.179 nan 8.210 nan 0.000 0.437 54 I N 4.248 124.896 120.570 0.130 0.000 2.534 54 I HA 0.493 4.623 4.170 -0.067 0.000 0.286 54 I C -0.488 175.644 176.117 0.026 0.000 1.094 54 I CA -0.403 60.944 61.300 0.078 0.000 1.055 54 I CB 1.514 39.541 38.000 0.046 0.000 1.225 54 I HN 0.734 nan 8.210 nan 0.000 0.435 55 A N 6.105 128.969 122.820 0.072 0.000 2.401 55 A HA 0.751 5.031 4.320 -0.067 0.000 0.259 55 A C 0.136 177.811 177.584 0.153 0.000 1.103 55 A CA -0.011 52.087 52.037 0.102 0.000 0.789 55 A CB 0.682 19.752 19.000 0.116 0.000 1.035 55 A HN 0.877 nan 8.150 nan 0.000 0.491 56 A N 2.127 125.078 122.820 0.220 0.000 2.269 56 A HA 0.815 5.095 4.320 -0.067 0.000 0.319 56 A C 0.318 178.171 177.584 0.448 0.000 1.110 56 A CA -0.319 51.926 52.037 0.347 0.000 0.847 56 A CB 0.735 19.977 19.000 0.403 0.000 1.161 56 A HN 1.130 nan 8.150 nan 0.000 0.497 57 S N -0.764 115.106 115.700 0.285 0.000 2.595 57 S HA 0.557 4.987 4.470 -0.067 0.000 0.281 57 S C -0.868 173.388 174.600 -0.573 0.000 1.117 57 S CA -0.488 57.653 58.200 -0.098 0.000 0.873 57 S CB 1.162 64.309 63.200 -0.088 0.000 1.108 57 S HN 0.714 nan 8.310 nan 0.000 0.477 58 F N 3.291 122.422 119.950 -1.366 0.000 2.541 58 F HA 0.288 4.790 4.527 -0.042 0.000 0.378 58 F C 1.364 176.823 175.800 -0.569 0.000 1.068 58 F CA -0.047 57.127 58.000 -1.376 0.000 1.199 58 F CB 0.595 38.895 39.000 -1.167 0.000 1.091 58 F HN 0.676 nan 8.300 nan 0.000 0.555 59 S N 3.321 118.412 115.700 -1.014 0.000 2.502 59 S HA 0.621 5.051 4.470 -0.067 0.000 0.228 59 S C 0.705 174.813 174.600 -0.821 0.000 1.061 59 S CA 0.252 58.043 58.200 -0.680 0.000 0.935 59 S CB 0.031 62.996 63.200 -0.390 0.000 0.809 59 S HN 1.039 nan 8.310 nan 0.000 0.510 60 G N 1.200 109.333 108.800 -1.113 0.000 2.466 60 G HA2 0.533 4.453 3.960 -0.067 0.000 0.291 60 G HA3 0.533 4.453 3.960 -0.067 0.000 0.291 60 G C -3.582 171.157 174.900 -0.268 0.000 1.460 60 G CA -0.936 43.781 45.100 -0.638 0.000 0.791 60 G HN 0.106 nan 8.290 nan 0.000 0.505 61 P HA 0.646 nan 4.420 nan 0.000 0.282 61 P C -0.650 176.665 177.300 0.025 0.000 1.287 61 P CA -0.492 62.699 63.100 0.151 0.000 0.792 61 P CB 1.642 33.457 31.700 0.191 0.000 1.163 62 I N -0.337 120.235 120.570 0.004 0.000 2.569 62 I HA 0.181 4.311 4.170 -0.067 0.000 0.290 62 I C 0.058 176.196 176.117 0.036 0.000 1.088 62 I CA -0.687 60.596 61.300 -0.027 0.000 1.047 62 I CB 2.160 40.087 38.000 -0.122 0.000 1.237 62 I HN 0.155 nan 8.210 nan 0.000 0.421 63 S N 3.047 118.775 115.700 0.048 0.000 2.565 63 S HA 0.420 4.850 4.470 -0.067 0.000 0.274 63 S C 0.966 175.594 174.600 0.047 0.000 1.309 63 S CA 0.313 58.542 58.200 0.048 0.000 1.043 63 S CB 1.307 64.536 63.200 0.048 0.000 0.939 63 S HN 1.122 nan 8.310 nan 0.000 0.504 64 G N 1.193 110.018 108.800 0.042 0.000 2.203 64 G HA2 -0.229 3.691 3.960 -0.067 0.000 0.263 64 G HA3 -0.229 3.691 3.960 -0.067 0.000 0.263 64 G C 0.050 174.977 174.900 0.047 0.000 1.012 64 G CA 0.554 45.677 45.100 0.039 0.000 0.749 64 G HN 0.900 nan 8.290 nan 0.000 0.512 65 S N -1.682 114.050 115.700 0.053 0.000 2.579 65 S HA 0.612 5.041 4.470 -0.067 0.000 0.272 65 S C 0.385 175.013 174.600 0.047 0.000 1.141 65 S CA 0.148 58.391 58.200 0.071 0.000 0.843 65 S CB 1.569 64.841 63.200 0.121 0.000 1.122 65 S HN 0.341 nan 8.310 nan 0.000 0.468 66 N N 0.610 119.311 118.700 0.001 0.000 2.280 66 N HA 0.270 4.969 4.740 -0.067 0.000 0.192 66 N C -0.995 174.427 175.510 -0.146 0.000 1.109 66 N CA 0.081 53.080 53.050 -0.085 0.000 0.855 66 N CB 0.020 38.417 38.487 -0.149 0.000 0.974 66 N HN 0.552 nan 8.380 nan 0.000 0.482 67 Y N 0.843 121.156 120.300 0.020 0.000 2.354 67 Y HA 0.305 4.817 4.550 -0.063 0.000 0.322 67 Y C 0.732 176.647 175.900 0.024 0.000 1.253 67 Y CA -0.578 57.546 58.100 0.040 0.000 1.272 67 Y CB 0.951 39.433 38.460 0.037 0.000 1.255 67 Y HN 0.116 nan 8.280 nan 0.000 0.500 68 E N 0.029 120.384 120.200 0.259 0.000 2.445 68 E HA 0.438 4.748 4.350 -0.067 0.000 0.273 68 E C -2.072 174.626 176.600 0.163 0.000 0.961 68 E CA -1.075 55.436 56.400 0.185 0.000 0.807 68 E CB 1.705 31.702 29.700 0.495 0.000 1.362 68 E HN 0.572 nan 8.360 nan 0.000 0.453 69 Y N -0.302 120.101 120.300 0.171 0.000 2.360 69 Y HA 0.430 4.940 4.550 -0.067 0.000 0.337 69 Y C -0.944 174.948 175.900 -0.014 0.000 1.039 69 Y CA -0.883 57.232 58.100 0.024 0.000 1.109 69 Y CB 1.372 39.726 38.460 -0.177 0.000 1.201 69 Y HN 0.399 nan 8.280 nan 0.000 0.458 70 W N 1.936 123.282 121.300 0.077 0.000 2.781 70 W HA 0.490 5.097 4.660 -0.087 0.000 0.333 70 W C -0.727 175.792 176.519 0.000 0.000 1.047 70 W CA -0.804 56.558 57.345 0.029 0.000 1.236 70 W CB 2.044 31.540 29.460 0.060 0.000 1.394 70 W HN 0.416 nan 8.180 nan 0.000 0.466 71 T N 0.042 114.654 114.554 0.097 0.000 2.942 71 T HA 0.893 5.203 4.350 -0.067 0.000 0.289 71 T C -0.960 173.784 174.700 0.074 0.000 1.044 71 T CA -0.714 61.373 62.100 -0.021 0.000 1.023 71 T CB 1.839 70.585 68.868 -0.203 0.000 1.123 71 T HN 0.324 nan 8.240 nan 0.000 0.512 72 F N -1.641 118.233 119.950 -0.126 0.000 2.613 72 F HA 0.862 5.347 4.527 -0.069 0.000 0.310 72 F C -0.640 175.025 175.800 -0.225 0.000 1.085 72 F CA -1.134 56.774 58.000 -0.153 0.000 0.945 72 F CB 1.855 40.745 39.000 -0.184 0.000 1.298 72 F HN 0.779 nan 8.300 nan 0.000 0.455 73 S N 1.690 117.353 115.700 -0.062 0.000 2.599 73 S HA 0.789 5.219 4.470 -0.067 0.000 0.269 73 S C -1.499 173.096 174.600 -0.009 0.000 1.135 73 S CA 0.167 58.287 58.200 -0.134 0.000 1.027 73 S CB 0.483 63.584 63.200 -0.165 0.000 1.129 73 S HN 1.638 nan 8.310 nan 0.000 0.458 74 A N 2.886 125.723 122.820 0.029 0.000 2.498 74 A HA 0.867 5.147 4.320 -0.067 0.000 0.298 74 A C -0.300 177.338 177.584 0.090 0.000 1.075 74 A CA -0.686 51.388 52.037 0.062 0.000 0.714 74 A CB 1.674 20.720 19.000 0.077 0.000 1.299 74 A HN 1.381 nan 8.150 nan 0.000 0.407 75 S N 0.414 116.162 115.700 0.080 0.000 2.430 75 S HA 0.626 5.056 4.470 -0.067 0.000 0.289 75 S C -0.517 174.148 174.600 0.109 0.000 1.143 75 S CA -0.517 57.737 58.200 0.090 0.000 1.067 75 S CB 0.626 63.860 63.200 0.057 0.000 0.964 75 S HN 1.025 nan 8.310 nan 0.000 0.485 76 V N 3.880 123.883 119.914 0.148 0.000 2.668 76 V HA 0.384 4.464 4.120 -0.067 0.000 0.304 76 V C 0.451 176.664 176.094 0.198 0.000 1.071 76 V CA -0.698 61.684 62.300 0.137 0.000 0.894 76 V CB 1.983 33.818 31.823 0.020 0.000 1.008 76 V HN 0.961 nan 8.190 nan 0.000 0.425 77 K N 2.342 122.831 120.400 0.149 0.000 2.379 77 K HA 0.286 4.566 4.320 -0.067 0.000 0.194 77 K C 0.787 177.478 176.600 0.151 0.000 1.031 77 K CA 0.580 56.958 56.287 0.152 0.000 1.037 77 K CB 0.880 33.431 32.500 0.085 0.000 0.824 77 K HN 0.829 nan 8.250 nan 0.000 0.516 78 G N 1.631 110.495 108.800 0.107 0.000 2.883 78 G HA2 0.510 4.430 3.960 -0.067 0.000 0.285 78 G HA3 0.510 4.430 3.960 -0.067 0.000 0.285 78 G C -1.460 173.439 174.900 -0.002 0.000 1.526 78 G CA -0.315 44.817 45.100 0.052 0.000 1.062 78 G HN 0.113 nan 8.290 nan 0.000 0.550 79 I N 1.414 121.906 120.570 -0.130 0.000 2.692 79 I HA 0.481 4.611 4.170 -0.067 0.000 0.293 79 I C -0.227 175.731 176.117 -0.265 0.000 1.200 79 I CA -0.992 60.172 61.300 -0.227 0.000 1.036 79 I CB 2.217 39.900 38.000 -0.529 0.000 1.258 79 I HN 0.340 nan 8.210 nan 0.000 0.421 80 K N 4.958 125.236 120.400 -0.204 0.000 2.367 80 K HA 0.220 4.500 4.320 -0.067 0.000 0.198 80 K C -0.180 176.358 176.600 -0.104 0.000 1.132 80 K CA 0.344 56.543 56.287 -0.145 0.000 0.941 80 K CB 0.881 33.314 32.500 -0.112 0.000 1.052 80 K HN 0.757 nan 8.250 nan 0.000 0.507 81 E N 0.032 120.174 120.200 -0.098 0.000 2.437 81 E HA 0.397 4.707 4.350 -0.067 0.000 0.280 81 E C -1.295 175.457 176.600 0.253 0.000 1.044 81 E CA -0.967 55.479 56.400 0.076 0.000 0.826 81 E CB 1.590 31.349 29.700 0.100 0.000 1.358 81 E HN -0.092 nan 8.360 nan 0.000 0.459 82 F N -1.035 119.043 119.950 0.214 0.000 2.693 82 F HA 0.727 5.213 4.527 -0.069 0.000 0.309 82 F C -1.933 174.192 175.800 0.541 0.000 1.129 82 F CA -1.163 57.080 58.000 0.405 0.000 0.948 82 F CB 0.811 39.950 39.000 0.230 0.000 1.315 82 F HN 0.578 nan 8.300 nan 0.000 0.447 83 Y N 0.352 120.899 120.300 0.412 0.000 2.605 83 Y HA 0.873 5.382 4.550 -0.067 0.000 0.343 83 Y C -1.582 174.526 175.900 0.347 0.000 1.036 83 Y CA -2.455 55.764 58.100 0.199 0.000 1.065 83 Y CB 1.434 39.924 38.460 0.049 0.000 1.288 83 Y HN 0.681 nan 8.280 nan 0.000 0.481 84 I N 2.843 123.640 120.570 0.378 0.000 2.339 84 I HA 0.375 4.505 4.170 -0.067 0.000 0.290 84 I C -0.424 175.889 176.117 0.326 0.000 0.994 84 I CA -0.745 60.711 61.300 0.260 0.000 1.191 84 I CB 1.570 39.747 38.000 0.295 0.000 1.343 84 I HN 0.607 nan 8.210 nan 0.000 0.458 85 K N 6.988 127.487 120.400 0.165 0.000 2.164 85 K HA 0.461 4.741 4.320 -0.067 0.000 0.258 85 K C -1.781 174.868 176.600 0.082 0.000 0.951 85 K CA -0.603 55.759 56.287 0.126 0.000 0.844 85 K CB 1.737 34.319 32.500 0.137 0.000 1.099 85 K HN 0.627 nan 8.250 nan 0.000 0.435 86 Y N 2.240 122.445 120.300 -0.157 0.000 2.396 86 Y HA 0.282 4.787 4.550 -0.076 0.000 0.332 86 Y C -1.492 174.360 175.900 -0.081 0.000 1.034 86 Y CA -0.763 57.272 58.100 -0.109 0.000 1.057 86 Y CB 1.909 40.338 38.460 -0.052 0.000 1.220 86 Y HN 0.626 nan 8.280 nan 0.000 0.440 87 E N 5.424 125.695 120.200 0.118 0.000 2.199 87 E HA 0.560 4.870 4.350 -0.067 0.000 0.265 87 E C -1.719 174.806 176.600 -0.125 0.000 0.882 87 E CA -0.905 55.429 56.400 -0.110 0.000 0.759 87 E CB 3.110 32.783 29.700 -0.045 0.000 1.148 87 E HN 0.376 nan 8.360 nan 0.000 0.412 88 V N 2.107 121.885 119.914 -0.226 0.000 2.891 88 V HA 0.180 4.260 4.120 -0.067 0.000 0.304 88 V C -0.315 175.741 176.094 -0.063 0.000 1.171 88 V CA -0.246 61.982 62.300 -0.119 0.000 0.943 88 V CB 1.997 33.703 31.823 -0.195 0.000 1.037 88 V HN 0.830 nan 8.190 nan 0.000 0.427 89 S N 4.127 119.817 115.700 -0.016 0.000 3.402 89 S HA -0.202 4.228 4.470 -0.067 0.000 0.329 89 S C 1.360 175.942 174.600 -0.029 0.000 1.194 89 S CA 1.729 59.925 58.200 -0.007 0.000 0.951 89 S CB -1.428 61.773 63.200 0.002 0.000 0.975 89 S HN 2.693 nan 8.310 nan 0.000 0.574 90 G N -0.535 108.236 108.800 -0.049 0.000 2.195 90 G HA2 -0.272 3.648 3.960 -0.067 0.000 0.246 90 G HA3 -0.272 3.648 3.960 -0.067 0.000 0.246 90 G C -0.119 174.708 174.900 -0.122 0.000 0.984 90 G CA 0.581 45.641 45.100 -0.067 0.000 0.633 90 G HN 0.603 nan 8.290 nan 0.000 0.525 91 K N 0.369 120.664 120.400 -0.175 0.000 2.166 91 K HA 0.654 4.934 4.320 -0.067 0.000 0.245 91 K C -0.674 175.621 176.600 -0.510 0.000 0.967 91 K CA -0.354 55.720 56.287 -0.356 0.000 0.863 91 K CB 1.567 33.802 32.500 -0.441 0.000 1.107 91 K HN 0.079 nan 8.250 nan 0.000 0.436 92 T N 1.832 115.985 114.554 -0.669 0.000 2.824 92 T HA 0.490 4.799 4.350 -0.067 0.000 0.282 92 T C -1.169 173.015 174.700 -0.860 0.000 0.993 92 T CA -0.585 61.147 62.100 -0.613 0.000 0.967 92 T CB 0.354 68.987 68.868 -0.391 0.000 0.960 92 T HN 0.312 nan 8.240 nan 0.000 0.441 93 Y N 0.919 120.951 120.300 -0.448 0.000 2.662 93 Y HA 0.767 5.274 4.550 -0.072 0.000 0.335 93 Y C -0.648 174.976 175.900 -0.460 0.000 1.066 93 Y CA -1.253 56.663 58.100 -0.306 0.000 1.116 93 Y CB 1.456 39.851 38.460 -0.108 0.000 1.308 93 Y HN 0.597 nan 8.280 nan 0.000 0.502 94 Y N -0.921 119.557 120.300 0.297 0.000 2.655 94 Y HA 0.397 4.910 4.550 -0.062 0.000 0.336 94 Y C -1.363 174.672 175.900 0.225 0.000 1.154 94 Y CA -1.334 56.916 58.100 0.250 0.000 1.055 94 Y CB 1.989 40.549 38.460 0.166 0.000 1.295 94 Y HN 0.443 nan 8.280 nan 0.000 0.465 95 D N 1.134 121.783 120.400 0.416 0.000 2.421 95 D HA 0.164 4.764 4.640 -0.067 0.000 0.254 95 D C -0.806 175.598 176.300 0.173 0.000 1.238 95 D CA -0.582 53.587 54.000 0.282 0.000 0.919 95 D CB 0.420 41.413 40.800 0.322 0.000 1.152 95 D HN 0.640 nan 8.370 nan 0.000 0.552 96 N N 3.114 121.824 118.700 0.017 0.000 2.273 96 N HA 0.056 4.756 4.740 -0.067 0.000 0.231 96 N C 0.059 175.366 175.510 -0.339 0.000 1.134 96 N CA -0.420 52.532 53.050 -0.164 0.000 0.856 96 N CB -0.324 38.017 38.487 -0.244 0.000 1.068 96 N HN 0.373 nan 8.380 nan 0.000 0.510 97 N N 2.418 120.890 118.700 -0.380 0.000 2.725 97 N HA -0.294 4.406 4.740 -0.067 0.000 0.251 97 N C -0.667 174.721 175.510 -0.202 0.000 1.031 97 N CA 1.076 53.892 53.050 -0.391 0.000 0.720 97 N CB -2.098 35.886 38.487 -0.839 0.000 0.930 97 N HN 0.689 nan 8.380 nan 0.000 0.543 98 N N -0.539 118.086 118.700 -0.126 0.000 2.740 98 N HA -0.290 4.409 4.740 -0.067 0.000 0.248 98 N C -0.271 175.167 175.510 -0.120 0.000 1.062 98 N CA 1.150 54.147 53.050 -0.089 0.000 0.704 98 N CB -1.255 37.200 38.487 -0.054 0.000 0.968 98 N HN 0.659 nan 8.380 nan 0.000 0.547 99 S N -3.017 112.583 115.700 -0.166 0.000 3.261 99 S HA -0.265 4.165 4.470 -0.067 0.000 0.287 99 S C 0.861 175.350 174.600 -0.186 0.000 1.281 99 S CA 1.656 59.736 58.200 -0.200 0.000 1.053 99 S CB -1.409 61.686 63.200 -0.175 0.000 1.251 99 S HN 0.978 nan 8.310 nan 0.000 0.659 100 A N 0.478 123.191 122.820 -0.177 0.000 2.252 100 A HA 0.442 4.722 4.320 -0.067 0.000 0.213 100 A C 0.678 178.167 177.584 -0.159 0.000 1.188 100 A CA 0.826 52.782 52.037 -0.136 0.000 0.863 100 A CB -0.021 18.917 19.000 -0.104 0.000 0.893 100 A HN 0.799 nan 8.150 nan 0.000 0.495 101 N N -1.973 116.563 118.700 -0.273 0.000 6.190 101 N HA -0.191 4.509 4.740 -0.067 0.000 0.396 101 N C -1.160 174.083 175.510 -0.444 0.000 1.008 101 N CA 1.129 53.978 53.050 -0.335 0.000 2.116 101 N CB -0.838 37.637 38.487 -0.020 0.000 0.691 101 N HN 0.257 nan 8.380 nan 0.000 0.575 102 Y N 0.502 120.588 120.300 -0.355 0.000 2.341 102 Y HA 0.235 4.744 4.550 -0.068 0.000 0.340 102 Y C 0.628 176.388 175.900 -0.234 0.000 0.997 102 Y CA -0.404 57.425 58.100 -0.452 0.000 1.149 102 Y CB 0.815 38.584 38.460 -1.150 0.000 1.171 102 Y HN 0.100 nan 8.280 nan 0.000 0.494 103 Q N 3.058 122.906 119.800 0.079 0.000 2.267 103 Q HA 0.292 4.591 4.340 -0.067 0.000 0.255 103 Q C -0.238 175.815 176.000 0.089 0.000 0.923 103 Q CA -0.656 55.194 55.803 0.078 0.000 0.925 103 Q CB 1.790 30.581 28.738 0.088 0.000 1.195 103 Q HN 0.612 nan 8.270 nan 0.000 0.417 104 V N 0.304 120.228 119.914 0.017 0.000 2.356 104 V HA 0.346 4.426 4.120 -0.067 0.000 0.258 104 V C 0.188 176.391 176.094 0.182 0.000 1.065 104 V CA -0.780 61.541 62.300 0.036 0.000 0.935 104 V CB 0.130 31.769 31.823 -0.306 0.000 1.061 104 V HN 0.677 nan 8.190 nan 0.000 0.484 105 S N 4.082 119.984 115.700 0.337 0.000 2.531 105 S HA 0.437 4.867 4.470 -0.067 0.000 0.279 105 S C 0.589 175.323 174.600 0.224 0.000 1.305 105 S CA 0.054 58.396 58.200 0.237 0.000 1.058 105 S CB 0.593 63.923 63.200 0.218 0.000 0.899 105 S HN 1.239 nan 8.310 nan 0.000 0.493 106 T N 0.000 114.652 114.554 0.163 0.000 3.816 106 T HA 0.000 4.310 4.350 -0.067 0.000 0.228 106 T CA 0.000 62.183 62.100 0.139 0.000 1.349 106 T CB 0.000 68.932 68.868 0.107 0.000 0.612 106 T HN 0.000 nan 8.240 nan 0.000 0.658