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 3g5o_1_A DATA FIRST_RESID 7 DATA SEQUENCE LMRILPISTI KGKLNEFVDA VSSTQDQITI TKNGAPAAVL VGADEWESLQ DATA SEQUENCE ETLYWLAQPG IRESIAEADA DIASGRTYGE DEIRAEFGVP RR 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.896 176.870 0.044 0.000 1.165 7 L CA 0.000 54.863 54.840 0.038 0.000 0.813 7 L CB 0.000 42.085 42.059 0.043 0.000 0.961 8 M N 4.176 123.800 119.600 0.040 0.000 2.389 8 M HA 0.459 4.940 4.480 0.002 0.000 0.206 8 M C -0.217 176.105 176.300 0.037 0.000 0.976 8 M CA -0.581 54.743 55.300 0.039 0.000 0.648 8 M CB 0.969 33.589 32.600 0.032 0.000 1.474 8 M HN 0.701 nan 8.290 nan 0.000 0.398 9 R N 1.584 122.112 120.500 0.045 0.000 2.441 9 R HA 0.563 4.904 4.340 0.002 0.000 0.284 9 R C -0.523 175.787 176.300 0.018 0.000 1.070 9 R CA -0.168 55.957 56.100 0.042 0.000 1.047 9 R CB 1.190 31.533 30.300 0.073 0.000 1.016 9 R HN 0.554 nan 8.270 nan 0.000 0.477 10 I N 4.456 125.031 120.570 0.008 0.000 2.355 10 I HA 0.362 4.533 4.170 0.002 0.000 0.288 10 I C -0.225 175.878 176.117 -0.023 0.000 0.999 10 I CA -0.366 60.928 61.300 -0.010 0.000 1.163 10 I CB 1.023 39.021 38.000 -0.003 0.000 1.316 10 I HN 0.221 nan 8.210 nan 0.000 0.454 11 L N 7.969 129.158 121.223 -0.057 0.000 2.422 11 L HA 0.578 4.919 4.340 0.002 0.000 0.264 11 L C -2.468 174.346 176.870 -0.094 0.000 0.984 11 L CA -1.922 52.868 54.840 -0.084 0.000 0.819 11 L CB 2.896 44.858 42.059 -0.162 0.000 1.330 11 L HN 0.287 nan 8.230 nan 0.000 0.410 12 P HA 0.133 nan 4.420 nan 0.000 0.274 12 P C 0.867 178.108 177.300 -0.098 0.000 1.231 12 P CA -0.181 62.878 63.100 -0.067 0.000 0.790 12 P CB 1.513 33.189 31.700 -0.041 0.000 0.951 13 I N 1.716 122.236 120.570 -0.083 0.000 2.361 13 I HA -0.293 3.878 4.170 0.002 0.000 0.251 13 I C 2.199 178.272 176.117 -0.073 0.000 1.133 13 I CA 1.947 63.194 61.300 -0.089 0.000 1.413 13 I CB -0.125 37.837 38.000 -0.063 0.000 1.073 13 I HN 0.395 nan 8.210 nan 0.000 0.424 14 S N -0.812 114.860 115.700 -0.048 0.000 2.400 14 S HA -0.201 4.270 4.470 0.002 0.000 0.232 14 S C 1.835 176.425 174.600 -0.017 0.000 1.025 14 S CA 1.832 60.017 58.200 -0.025 0.000 0.993 14 S CB -0.969 62.222 63.200 -0.014 0.000 0.808 14 S HN 0.431 nan 8.310 nan 0.000 0.478 15 T N 2.668 117.200 114.554 -0.036 0.000 2.904 15 T HA 0.150 4.501 4.350 0.002 0.000 0.267 15 T C 1.696 176.386 174.700 -0.016 0.000 1.059 15 T CA 1.075 63.172 62.100 -0.006 0.000 1.137 15 T CB -0.247 68.610 68.868 -0.018 0.000 0.879 15 T HN 0.329 nan 8.240 nan 0.000 0.467 16 I N 0.943 121.407 120.570 -0.178 0.000 2.233 16 I HA 0.024 4.196 4.170 0.002 0.000 0.243 16 I C 1.041 177.167 176.117 0.015 0.000 1.093 16 I CA 0.785 61.939 61.300 -0.244 0.000 1.380 16 I CB -0.956 36.825 38.000 -0.365 0.000 1.067 16 I HN 0.210 nan 8.210 nan 0.000 0.413 17 K N 1.528 121.925 120.400 -0.004 0.000 2.491 17 K HA 0.131 4.452 4.320 0.002 0.000 0.279 17 K C 1.164 177.797 176.600 0.055 0.000 1.026 17 K CA 0.886 57.185 56.287 0.021 0.000 1.070 17 K CB 0.115 32.617 32.500 0.004 0.000 0.887 17 K HN 0.513 nan 8.250 nan 0.000 0.481 18 G N 3.102 111.937 108.800 0.058 0.000 2.258 18 G HA2 -0.279 3.682 3.960 0.002 0.000 0.233 18 G HA3 -0.279 3.682 3.960 0.002 0.000 0.233 18 G C 0.545 175.491 174.900 0.076 0.000 1.006 18 G CA -0.134 44.999 45.100 0.056 0.000 0.620 18 G HN 0.574 nan 8.290 nan 0.000 0.511 19 K N 0.506 120.989 120.400 0.138 0.000 2.593 19 K HA 0.460 4.782 4.320 0.002 0.000 0.208 19 K C 1.835 178.575 176.600 0.233 0.000 1.051 19 K CA -0.426 55.957 56.287 0.160 0.000 1.111 19 K CB 0.213 32.821 32.500 0.179 0.000 0.849 19 K HN 0.380 nan 8.250 nan 0.000 0.479 20 L N 0.838 122.161 121.223 0.167 0.000 2.046 20 L HA -0.241 4.100 4.340 0.002 0.000 0.208 20 L C 1.522 178.467 176.870 0.125 0.000 1.077 20 L CA 1.523 56.457 54.840 0.157 0.000 0.747 20 L CB -0.143 41.962 42.059 0.078 0.000 0.896 20 L HN 0.349 nan 8.230 nan 0.000 0.432 21 N N 0.230 118.971 118.700 0.068 0.000 2.061 21 N HA -0.240 4.501 4.740 0.002 0.000 0.193 21 N C 1.698 177.219 175.510 0.018 0.000 1.030 21 N CA 1.584 54.654 53.050 0.034 0.000 0.856 21 N CB -0.169 38.325 38.487 0.013 0.000 1.023 21 N HN 0.372 nan 8.380 nan 0.000 0.424 22 E N -0.383 119.807 120.200 -0.018 0.000 2.072 22 E HA 0.014 4.365 4.350 0.002 0.000 0.190 22 E C 1.791 178.297 176.600 -0.156 0.000 0.982 22 E CA 0.600 56.923 56.400 -0.127 0.000 0.803 22 E CB -0.281 29.274 29.700 -0.241 0.000 0.755 22 E HN 0.299 nan 8.360 nan 0.000 0.453 23 F N -0.124 119.826 119.950 0.000 0.000 2.146 23 F HA -0.165 4.363 4.527 0.001 0.000 0.298 23 F C 2.191 177.992 175.800 0.001 0.000 1.096 23 F CA 0.712 58.713 58.000 0.001 0.000 1.275 23 F CB -0.590 38.409 39.000 -0.000 0.000 1.008 23 F HN -0.099 nan 8.300 nan 0.000 0.480 24 V N -0.080 119.933 119.914 0.166 0.000 2.295 24 V HA -0.289 3.832 4.120 0.002 0.000 0.246 24 V C 2.034 178.161 176.094 0.054 0.000 1.049 24 V CA 2.071 64.425 62.300 0.090 0.000 1.024 24 V CB -0.534 31.325 31.823 0.060 0.000 0.648 24 V HN 0.230 nan 8.190 nan 0.000 0.447 25 D N 0.253 120.670 120.400 0.029 0.000 2.123 25 D HA -0.156 4.485 4.640 0.002 0.000 0.196 25 D C 2.206 178.511 176.300 0.009 0.000 0.992 25 D CA 1.716 55.720 54.000 0.008 0.000 0.833 25 D CB -0.272 40.519 40.800 -0.016 0.000 0.954 25 D HN 0.451 nan 8.370 nan 0.000 0.455 26 A N 0.653 123.475 122.820 0.004 0.000 1.855 26 A HA -0.140 4.181 4.320 0.002 0.000 0.215 26 A C 2.488 180.098 177.584 0.043 0.000 1.191 26 A CA 2.206 54.247 52.037 0.008 0.000 0.613 26 A CB -0.879 18.113 19.000 -0.014 0.000 0.829 26 A HN 0.233 nan 8.150 nan 0.000 0.442 27 V N -2.716 117.241 119.914 0.072 0.000 2.667 27 V HA -0.106 4.016 4.120 0.002 0.000 0.252 27 V C 2.241 178.371 176.094 0.060 0.000 1.065 27 V CA 2.438 64.782 62.300 0.074 0.000 1.083 27 V CB -0.971 30.904 31.823 0.087 0.000 0.692 27 V HN 0.436 nan 8.190 nan 0.000 0.468 28 S N 1.901 117.632 115.700 0.050 0.000 2.383 28 S HA -0.179 4.293 4.470 0.002 0.000 0.229 28 S C 1.983 176.606 174.600 0.039 0.000 1.030 28 S CA 2.173 60.400 58.200 0.043 0.000 1.002 28 S CB -0.584 62.635 63.200 0.032 0.000 0.829 28 S HN 1.025 nan 8.310 nan 0.000 0.467 29 S N -0.004 115.715 115.700 0.032 0.000 2.556 29 S HA 0.249 4.720 4.470 0.002 0.000 0.216 29 S C 0.583 175.200 174.600 0.028 0.000 0.970 29 S CA 0.247 58.462 58.200 0.025 0.000 0.912 29 S CB 0.053 63.262 63.200 0.015 0.000 0.790 29 S HN 0.682 nan 8.310 nan 0.000 0.504 30 T N -1.697 112.878 114.554 0.036 0.000 2.696 30 T HA 0.421 4.772 4.350 0.002 0.000 0.291 30 T C -0.236 174.492 174.700 0.047 0.000 1.095 30 T CA -0.811 61.311 62.100 0.037 0.000 1.026 30 T CB 1.122 70.010 68.868 0.034 0.000 1.390 30 T HN -0.026 nan 8.240 nan 0.000 0.513 31 Q N 0.291 120.118 119.800 0.044 0.000 2.280 31 Q HA 0.179 4.520 4.340 0.002 0.000 0.202 31 Q C -0.585 175.448 176.000 0.055 0.000 0.903 31 Q CA -0.266 55.566 55.803 0.050 0.000 0.948 31 Q CB 0.051 28.813 28.738 0.039 0.000 1.058 31 Q HN 0.517 nan 8.270 nan 0.000 0.493 32 D N 2.479 122.913 120.400 0.057 0.000 2.399 32 D HA 0.023 4.664 4.640 0.002 0.000 0.241 32 D C 0.110 176.453 176.300 0.072 0.000 1.133 32 D CA 0.446 54.483 54.000 0.062 0.000 0.890 32 D CB 0.701 41.541 40.800 0.066 0.000 1.201 32 D HN 0.143 nan 8.370 nan 0.000 0.432 33 Q N 0.489 120.330 119.800 0.068 0.000 2.394 33 Q HA 0.712 5.053 4.340 0.002 0.000 0.273 33 Q C -0.714 175.321 176.000 0.058 0.000 1.089 33 Q CA -0.872 54.972 55.803 0.068 0.000 0.812 33 Q CB 2.052 30.829 28.738 0.066 0.000 1.353 33 Q HN 0.343 nan 8.270 nan 0.000 0.438 34 I N 1.548 122.144 120.570 0.044 0.000 2.418 34 I HA 0.283 4.455 4.170 0.002 0.000 0.287 34 I C -0.603 175.507 176.117 -0.010 0.000 1.008 34 I CA -0.710 60.596 61.300 0.010 0.000 1.104 34 I CB 2.178 40.164 38.000 -0.023 0.000 1.264 34 I HN 0.595 nan 8.210 nan 0.000 0.438 35 T N 7.056 121.602 114.554 -0.013 0.000 2.780 35 T HA 0.505 4.856 4.350 0.002 0.000 0.294 35 T C 0.062 174.733 174.700 -0.048 0.000 0.949 35 T CA -0.133 61.955 62.100 -0.019 0.000 1.074 35 T CB 0.600 69.465 68.868 -0.006 0.000 0.910 35 T HN 0.279 nan 8.240 nan 0.000 0.501 36 I N 4.068 124.603 120.570 -0.057 0.000 2.321 36 I HA 0.284 4.456 4.170 0.002 0.000 0.291 36 I C 1.021 177.104 176.117 -0.056 0.000 0.998 36 I CA -0.684 60.568 61.300 -0.080 0.000 1.227 36 I CB 1.362 39.307 38.000 -0.092 0.000 1.368 36 I HN 0.647 nan 8.210 nan 0.000 0.466 37 T N 3.113 117.634 114.554 -0.055 0.000 2.929 37 T HA 0.508 4.859 4.350 0.002 0.000 0.284 37 T C -0.457 174.220 174.700 -0.038 0.000 1.014 37 T CA -0.860 61.217 62.100 -0.038 0.000 1.051 37 T CB 2.141 70.991 68.868 -0.030 0.000 1.028 37 T HN 0.508 nan 8.240 nan 0.000 0.485 38 K N 1.505 121.888 120.400 -0.028 0.000 2.541 38 K HA 0.311 4.632 4.320 0.002 0.000 0.250 38 K C -0.565 176.024 176.600 -0.018 0.000 0.950 38 K CA -0.680 55.592 56.287 -0.025 0.000 0.805 38 K CB 0.801 33.286 32.500 -0.025 0.000 1.166 38 K HN 0.941 nan 8.250 nan 0.000 0.430 39 N N 2.185 120.876 118.700 -0.016 0.000 2.740 39 N HA -0.258 4.483 4.740 0.002 0.000 0.248 39 N C 0.569 176.073 175.510 -0.011 0.000 1.062 39 N CA 0.658 53.700 53.050 -0.012 0.000 0.704 39 N CB -1.085 37.396 38.487 -0.010 0.000 0.968 39 N HN 1.075 nan 8.380 nan 0.000 0.547 40 G N -1.920 106.872 108.800 -0.013 0.000 2.220 40 G HA2 -0.243 3.719 3.960 0.002 0.000 0.269 40 G HA3 -0.243 3.719 3.960 0.002 0.000 0.269 40 G C 0.257 175.150 174.900 -0.010 0.000 0.977 40 G CA 0.712 45.805 45.100 -0.011 0.000 0.634 40 G HN 1.194 nan 8.290 nan 0.000 0.539 41 A N 0.659 123.473 122.820 -0.011 0.000 2.305 41 A HA 0.793 5.114 4.320 0.002 0.000 0.322 41 A C -2.091 175.486 177.584 -0.012 0.000 1.187 41 A CA -1.461 50.570 52.037 -0.009 0.000 0.825 41 A CB 1.119 20.115 19.000 -0.007 0.000 1.164 41 A HN 0.107 nan 8.150 nan 0.000 0.498 42 P HA 0.234 nan 4.420 nan 0.000 0.265 42 P C 0.378 177.671 177.300 -0.012 0.000 1.193 42 P CA 0.696 63.789 63.100 -0.011 0.000 0.765 42 P CB 1.191 32.888 31.700 -0.004 0.000 0.823 43 A N 2.299 125.109 122.820 -0.017 0.000 2.048 43 A HA 0.661 4.983 4.320 0.002 0.000 0.197 43 A C 0.587 178.160 177.584 -0.019 0.000 1.486 43 A CA 0.974 53.000 52.037 -0.018 0.000 1.029 43 A CB 0.104 19.090 19.000 -0.023 0.000 1.101 43 A HN 0.598 nan 8.150 nan 0.000 0.470 44 A N -1.199 121.606 122.820 -0.024 0.000 2.602 44 A HA 0.663 4.984 4.320 0.002 0.000 0.290 44 A C -1.608 175.963 177.584 -0.022 0.000 1.114 44 A CA -0.352 51.669 52.037 -0.026 0.000 0.683 44 A CB 1.001 19.976 19.000 -0.041 0.000 1.281 44 A HN 0.608 nan 8.150 nan 0.000 0.416 45 V N 0.615 120.520 119.914 -0.015 0.000 2.709 45 V HA 0.608 4.729 4.120 0.002 0.000 0.308 45 V C -1.121 174.965 176.094 -0.013 0.000 1.062 45 V CA -0.452 61.848 62.300 0.000 0.000 0.901 45 V CB 1.603 33.450 31.823 0.040 0.000 1.003 45 V HN 0.853 nan 8.190 nan 0.000 0.425 46 L N 6.347 127.567 121.223 -0.006 0.000 2.313 46 L HA 0.891 5.232 4.340 0.002 0.000 0.283 46 L C -0.410 176.484 176.870 0.040 0.000 1.013 46 L CA -0.048 54.790 54.840 -0.004 0.000 0.816 46 L CB 1.717 43.769 42.059 -0.011 0.000 1.236 46 L HN 0.624 nan 8.230 nan 0.000 0.419 47 V N 1.457 121.402 119.914 0.052 0.000 3.160 47 V HA 0.918 5.039 4.120 0.002 0.000 0.310 47 V C 0.340 176.489 176.094 0.093 0.000 1.181 47 V CA -0.447 61.913 62.300 0.100 0.000 1.047 47 V CB 1.132 33.061 31.823 0.176 0.000 1.068 47 V HN 0.855 nan 8.190 nan 0.000 0.441 48 G N -0.218 108.645 108.800 0.105 0.000 2.554 48 G HA2 0.471 4.432 3.960 0.002 0.000 0.238 48 G HA3 0.471 4.432 3.960 0.002 0.000 0.238 48 G C 1.020 175.997 174.900 0.128 0.000 1.259 48 G CA 0.089 45.245 45.100 0.094 0.000 0.843 48 G HN 1.676 nan 8.290 nan 0.000 0.582 49 A N 1.235 124.113 122.820 0.097 0.000 1.902 49 A HA -0.091 4.230 4.320 0.002 0.000 0.217 49 A C 2.042 179.729 177.584 0.172 0.000 1.181 49 A CA 2.123 54.236 52.037 0.126 0.000 0.623 49 A CB -0.343 18.699 19.000 0.070 0.000 0.818 49 A HN 0.580 nan 8.150 nan 0.000 0.443 50 D N -0.674 119.797 120.400 0.118 0.000 2.117 50 D HA -0.133 4.508 4.640 0.002 0.000 0.197 50 D C 1.903 178.271 176.300 0.113 0.000 0.987 50 D CA 1.600 55.661 54.000 0.102 0.000 0.829 50 D CB -0.361 40.481 40.800 0.069 0.000 0.961 50 D HN 0.515 nan 8.370 nan 0.000 0.460 51 E N 0.486 120.761 120.200 0.124 0.000 2.085 51 E HA -0.165 4.186 4.350 0.002 0.000 0.194 51 E C 1.885 178.579 176.600 0.156 0.000 0.994 51 E CA 0.914 57.387 56.400 0.122 0.000 0.801 51 E CB -0.391 29.381 29.700 0.121 0.000 0.743 51 E HN 0.448 nan 8.360 nan 0.000 0.453 52 W N 0.989 122.305 121.300 0.026 0.000 2.358 52 W HA -0.164 4.497 4.660 0.001 0.000 0.303 52 W C 1.529 178.066 176.519 0.030 0.000 1.208 52 W CA 1.513 58.873 57.345 0.026 0.000 1.274 52 W CB -0.020 29.453 29.460 0.021 0.000 1.138 52 W HN 0.089 nan 8.180 nan 0.000 0.515 53 E N 0.404 120.674 120.200 0.118 0.000 2.058 53 E HA -0.173 4.178 4.350 0.002 0.000 0.194 53 E C 2.229 178.806 176.600 -0.039 0.000 0.997 53 E CA 1.674 58.085 56.400 0.019 0.000 0.801 53 E CB -0.777 28.974 29.700 0.086 0.000 0.746 53 E HN 0.147 nan 8.360 nan 0.000 0.450 54 S N 1.073 116.773 115.700 -0.000 0.000 2.372 54 S HA -0.172 4.299 4.470 0.002 0.000 0.227 54 S C 2.158 176.734 174.600 -0.041 0.000 1.044 54 S CA 1.085 59.286 58.200 0.001 0.000 1.050 54 S CB -0.346 62.865 63.200 0.019 0.000 0.901 54 S HN 0.195 nan 8.310 nan 0.000 0.447 55 L N 1.238 122.393 121.223 -0.112 0.000 2.017 55 L HA -0.169 4.172 4.340 0.002 0.000 0.208 55 L C 2.856 179.586 176.870 -0.234 0.000 1.073 55 L CA 1.089 55.820 54.840 -0.182 0.000 0.745 55 L CB -0.625 41.279 42.059 -0.259 0.000 0.894 55 L HN 0.265 nan 8.230 nan 0.000 0.432 56 Q N -0.034 119.547 119.800 -0.365 0.000 2.096 56 Q HA -0.212 4.129 4.340 0.002 0.000 0.204 56 Q C 2.127 178.078 176.000 -0.081 0.000 0.982 56 Q CA 1.414 57.049 55.803 -0.280 0.000 0.850 56 Q CB -0.354 28.199 28.738 -0.308 0.000 0.901 56 Q HN 0.493 nan 8.270 nan 0.000 0.422 57 E N -0.190 120.002 120.200 -0.014 0.000 2.152 57 E HA -0.051 4.300 4.350 0.002 0.000 0.192 57 E C 2.003 178.749 176.600 0.243 0.000 0.983 57 E CA 0.892 57.369 56.400 0.128 0.000 0.818 57 E CB -0.190 29.611 29.700 0.168 0.000 0.758 57 E HN 0.359 nan 8.360 nan 0.000 0.467 58 T N 2.035 116.667 114.554 0.130 0.000 2.708 58 T HA -0.087 4.264 4.350 0.002 0.000 0.266 58 T C 2.164 176.925 174.700 0.102 0.000 1.037 58 T CA 0.756 62.935 62.100 0.132 0.000 1.146 58 T CB -0.253 68.642 68.868 0.046 0.000 0.865 58 T HN 0.077 nan 8.240 nan 0.000 0.435 59 L N -0.284 120.954 121.223 0.026 0.000 2.012 59 L HA -0.158 4.183 4.340 0.002 0.000 0.210 59 L C 2.368 179.230 176.870 -0.012 0.000 1.073 59 L CA 1.790 56.623 54.840 -0.012 0.000 0.748 59 L CB -0.630 41.394 42.059 -0.058 0.000 0.891 59 L HN 0.280 nan 8.230 nan 0.000 0.431 60 Y N -0.495 119.746 120.300 -0.099 0.000 2.070 60 Y HA -0.319 4.232 4.550 0.002 0.000 0.280 60 Y C 2.240 178.025 175.900 -0.191 0.000 1.148 60 Y CA 1.744 59.722 58.100 -0.204 0.000 1.125 60 Y CB -0.612 37.640 38.460 -0.348 0.000 0.975 60 Y HN 0.057 nan 8.280 nan 0.000 0.492 61 W N 0.193 121.496 121.300 0.006 0.000 2.388 61 W HA -0.140 4.521 4.660 0.002 0.000 0.294 61 W C 2.267 178.703 176.519 -0.137 0.000 1.212 61 W CA 1.126 58.436 57.345 -0.057 0.000 1.271 61 W CB -0.400 29.108 29.460 0.080 0.000 1.126 61 W HN 0.059 nan 8.180 nan 0.000 0.535 62 L N -0.065 121.227 121.223 0.115 0.000 2.265 62 L HA -0.152 4.189 4.340 0.002 0.000 0.215 62 L C 2.364 179.209 176.870 -0.042 0.000 1.117 62 L CA 1.009 55.871 54.840 0.037 0.000 0.782 62 L CB -0.870 41.202 42.059 0.022 0.000 0.914 62 L HN -0.000 nan 8.230 nan 0.000 0.441 63 A N -1.575 121.161 122.820 -0.140 0.000 2.238 63 A HA 0.028 4.350 4.320 0.002 0.000 0.208 63 A C 0.837 178.292 177.584 -0.215 0.000 1.177 63 A CA 0.135 52.062 52.037 -0.183 0.000 0.804 63 A CB -0.059 18.803 19.000 -0.230 0.000 0.823 63 A HN 0.225 nan 8.150 nan 0.000 0.482 64 Q N 1.016 120.688 119.800 -0.213 0.000 2.259 64 Q HA 0.337 4.678 4.340 0.002 0.000 0.249 64 Q C -2.585 173.390 176.000 -0.043 0.000 0.914 64 Q CA -2.487 53.219 55.803 -0.162 0.000 0.904 64 Q CB 0.392 29.052 28.738 -0.131 0.000 1.213 64 Q HN 0.222 nan 8.270 nan 0.000 0.428 65 P HA 0.065 nan 4.420 nan 0.000 0.271 65 P C 0.436 177.748 177.300 0.019 0.000 1.216 65 P CA 0.330 63.425 63.100 -0.008 0.000 0.771 65 P CB 0.437 32.131 31.700 -0.009 0.000 0.864 66 G N 2.834 111.645 108.800 0.017 0.000 2.203 66 G HA2 -0.341 3.620 3.960 0.002 0.000 0.263 66 G HA3 -0.341 3.620 3.960 0.002 0.000 0.263 66 G C 0.718 175.642 174.900 0.039 0.000 1.012 66 G CA 0.262 45.377 45.100 0.025 0.000 0.749 66 G HN 0.534 nan 8.290 nan 0.000 0.512 67 I N 0.226 120.826 120.570 0.050 0.000 2.163 67 I HA -0.098 4.073 4.170 0.002 0.000 0.243 67 I C 2.612 178.748 176.117 0.032 0.000 1.085 67 I CA 2.392 63.736 61.300 0.074 0.000 1.347 67 I CB -0.290 37.782 38.000 0.121 0.000 1.044 67 I HN 0.381 nan 8.210 nan 0.000 0.408 68 R N 0.011 120.522 120.500 0.020 0.000 2.092 68 R HA -0.143 4.198 4.340 0.002 0.000 0.231 68 R C 2.100 178.400 176.300 0.001 0.000 1.119 68 R CA 1.539 57.641 56.100 0.004 0.000 0.970 68 R CB -0.331 29.971 30.300 0.003 0.000 0.864 68 R HN 0.379 nan 8.270 nan 0.000 0.440 69 E N 0.189 120.394 120.200 0.007 0.000 2.077 69 E HA -0.123 4.228 4.350 0.002 0.000 0.193 69 E C 2.028 178.632 176.600 0.008 0.000 0.989 69 E CA 1.327 57.731 56.400 0.007 0.000 0.800 69 E CB -0.126 29.581 29.700 0.011 0.000 0.746 69 E HN 0.085 nan 8.360 nan 0.000 0.452 70 S N 0.144 115.851 115.700 0.013 0.000 2.359 70 S HA -0.167 4.304 4.470 0.002 0.000 0.223 70 S C 1.952 176.546 174.600 -0.011 0.000 1.039 70 S CA 1.151 59.358 58.200 0.011 0.000 1.042 70 S CB -0.291 62.925 63.200 0.025 0.000 0.915 70 S HN 0.192 nan 8.310 nan 0.000 0.439 71 I N 1.245 121.799 120.570 -0.026 0.000 2.315 71 I HA -0.177 3.994 4.170 0.002 0.000 0.248 71 I C 2.572 178.671 176.117 -0.030 0.000 1.117 71 I CA 1.014 62.286 61.300 -0.047 0.000 1.404 71 I CB -0.396 37.567 38.000 -0.061 0.000 1.071 71 I HN 0.262 nan 8.210 nan 0.000 0.419 72 A N 0.322 123.132 122.820 -0.018 0.000 1.898 72 A HA -0.209 4.112 4.320 0.002 0.000 0.216 72 A C 2.226 179.806 177.584 -0.007 0.000 1.181 72 A CA 1.578 53.608 52.037 -0.012 0.000 0.620 72 A CB -0.503 18.492 19.000 -0.007 0.000 0.819 72 A HN 0.419 nan 8.150 nan 0.000 0.442 73 E N -0.375 119.824 120.200 -0.002 0.000 2.072 73 E HA -0.080 4.271 4.350 0.002 0.000 0.191 73 E C 2.318 178.921 176.600 0.005 0.000 0.985 73 E CA 0.866 57.269 56.400 0.005 0.000 0.801 73 E CB -0.248 29.460 29.700 0.013 0.000 0.750 73 E HN 0.610 nan 8.360 nan 0.000 0.452 74 A N 1.579 124.398 122.820 -0.002 0.000 1.930 74 A HA -0.202 4.119 4.320 0.002 0.000 0.217 74 A C 1.674 179.251 177.584 -0.011 0.000 1.175 74 A CA 1.569 53.604 52.037 -0.004 0.000 0.627 74 A CB -0.272 18.715 19.000 -0.021 0.000 0.815 74 A HN 0.090 nan 8.150 nan 0.000 0.443 75 D N 0.121 120.510 120.400 -0.017 0.000 2.144 75 D HA -0.034 4.607 4.640 0.002 0.000 0.200 75 D C 2.210 178.503 176.300 -0.012 0.000 0.978 75 D CA 1.431 55.420 54.000 -0.018 0.000 0.833 75 D CB -0.363 40.424 40.800 -0.022 0.000 0.961 75 D HN 0.418 nan 8.370 nan 0.000 0.470 76 A N 1.146 123.962 122.820 -0.007 0.000 1.930 76 A HA -0.176 4.145 4.320 0.002 0.000 0.217 76 A C 1.783 179.366 177.584 -0.002 0.000 1.175 76 A CA 1.511 53.545 52.037 -0.004 0.000 0.627 76 A CB -0.286 18.714 19.000 0.000 0.000 0.815 76 A HN 0.037 nan 8.150 nan 0.000 0.443 77 D N 0.258 120.660 120.400 0.003 0.000 2.104 77 D HA -0.146 4.496 4.640 0.002 0.000 0.194 77 D C 1.852 178.147 176.300 -0.009 0.000 0.994 77 D CA 1.296 55.299 54.000 0.006 0.000 0.830 77 D CB -0.408 40.407 40.800 0.025 0.000 0.959 77 D HN 0.525 nan 8.370 nan 0.000 0.452 78 I N 1.278 121.842 120.570 -0.010 0.000 2.163 78 I HA -0.272 3.900 4.170 0.002 0.000 0.243 78 I C 2.432 178.537 176.117 -0.020 0.000 1.085 78 I CA 1.206 62.496 61.300 -0.017 0.000 1.347 78 I CB -0.197 37.792 38.000 -0.018 0.000 1.044 78 I HN -0.070 nan 8.210 nan 0.000 0.408 79 A N -0.791 122.019 122.820 -0.017 0.000 2.067 79 A HA -0.109 4.212 4.320 0.002 0.000 0.219 79 A C 2.302 179.875 177.584 -0.018 0.000 1.158 79 A CA 1.646 53.673 52.037 -0.016 0.000 0.661 79 A CB -0.343 18.650 19.000 -0.013 0.000 0.801 79 A HN 0.364 nan 8.150 nan 0.000 0.452 80 S N -1.689 113.999 115.700 -0.019 0.000 2.556 80 S HA 0.370 4.841 4.470 0.002 0.000 0.216 80 S C 1.276 175.855 174.600 -0.036 0.000 0.970 80 S CA 0.577 58.764 58.200 -0.022 0.000 0.912 80 S CB 0.142 63.333 63.200 -0.016 0.000 0.790 80 S HN 1.502 nan 8.310 nan 0.000 0.504 81 G N 2.568 111.342 108.800 -0.043 0.000 2.198 81 G HA2 -0.287 3.675 3.960 0.002 0.000 0.260 81 G HA3 -0.287 3.675 3.960 0.002 0.000 0.260 81 G C 0.037 174.874 174.900 -0.105 0.000 1.025 81 G CA -0.222 44.838 45.100 -0.067 0.000 0.769 81 G HN 0.480 nan 8.290 nan 0.000 0.507 82 R N 1.337 121.788 120.500 -0.081 0.000 3.701 82 R HA 0.377 4.718 4.340 0.002 0.000 0.210 82 R C 0.604 176.837 176.300 -0.111 0.000 1.598 82 R CA 0.751 56.789 56.100 -0.102 0.000 1.427 82 R CB -0.100 30.196 30.300 -0.006 0.000 1.339 82 R HN 0.506 nan 8.270 nan 0.000 0.720 83 T N -2.374 112.023 114.554 -0.262 0.000 2.883 83 T HA 0.530 4.881 4.350 0.002 0.000 0.296 83 T C -0.868 173.562 174.700 -0.452 0.000 1.117 83 T CA -0.774 61.225 62.100 -0.168 0.000 1.006 83 T CB 1.502 70.334 68.868 -0.060 0.000 1.191 83 T HN 0.203 nan 8.240 nan 0.000 0.508 84 Y N -0.768 119.549 120.300 0.028 0.000 2.477 84 Y HA 0.692 5.244 4.550 0.002 0.000 0.347 84 Y C 0.758 176.679 175.900 0.034 0.000 0.981 84 Y CA -0.788 57.333 58.100 0.035 0.000 1.033 84 Y CB 2.549 41.043 38.460 0.057 0.000 1.245 84 Y HN 1.178 nan 8.280 nan 0.000 0.455 85 G N 0.347 109.239 108.800 0.152 0.000 2.642 85 G HA2 0.221 4.182 3.960 0.002 0.000 0.291 85 G HA3 0.221 4.182 3.960 0.002 0.000 0.291 85 G C 0.466 175.431 174.900 0.109 0.000 1.345 85 G CA -0.487 44.673 45.100 0.099 0.000 1.043 85 G HN 0.747 nan 8.290 nan 0.000 0.528 86 E N -0.724 119.520 120.200 0.074 0.000 2.049 86 E HA -0.202 4.149 4.350 0.002 0.000 0.198 86 E C 1.585 178.229 176.600 0.074 0.000 1.007 86 E CA 1.892 58.333 56.400 0.068 0.000 0.809 86 E CB -0.010 29.718 29.700 0.046 0.000 0.749 86 E HN 0.431 nan 8.360 nan 0.000 0.450 87 D N 0.250 120.688 120.400 0.064 0.000 2.117 87 D HA -0.155 4.487 4.640 0.002 0.000 0.197 87 D C 1.864 178.206 176.300 0.072 0.000 0.987 87 D CA 1.214 55.248 54.000 0.058 0.000 0.829 87 D CB -0.234 40.592 40.800 0.043 0.000 0.961 87 D HN 0.377 nan 8.370 nan 0.000 0.460 88 E N 0.282 120.541 120.200 0.098 0.000 2.077 88 E HA -0.114 4.238 4.350 0.002 0.000 0.193 88 E C 2.208 178.872 176.600 0.106 0.000 0.989 88 E CA 0.461 56.931 56.400 0.117 0.000 0.800 88 E CB 0.117 29.947 29.700 0.217 0.000 0.746 88 E HN 0.209 nan 8.360 nan 0.000 0.452 89 I N 0.964 121.623 120.570 0.148 0.000 2.202 89 I HA -0.199 3.972 4.170 0.002 0.000 0.242 89 I C 2.300 178.548 176.117 0.218 0.000 1.091 89 I CA 1.319 62.746 61.300 0.212 0.000 1.368 89 I CB -0.804 37.315 38.000 0.199 0.000 1.058 89 I HN 0.108 nan 8.210 nan 0.000 0.410 90 R N 0.698 121.279 120.500 0.135 0.000 2.081 90 R HA -0.132 4.209 4.340 0.002 0.000 0.235 90 R C 2.331 178.682 176.300 0.085 0.000 1.131 90 R CA 1.618 57.783 56.100 0.109 0.000 0.960 90 R CB -0.349 29.994 30.300 0.070 0.000 0.856 90 R HN 0.352 nan 8.270 nan 0.000 0.436 91 A N 0.957 123.810 122.820 0.054 0.000 1.929 91 A HA -0.179 4.142 4.320 0.002 0.000 0.216 91 A C 2.021 179.585 177.584 -0.034 0.000 1.176 91 A CA 1.242 53.288 52.037 0.015 0.000 0.628 91 A CB -0.330 18.676 19.000 0.010 0.000 0.816 91 A HN 0.398 nan 8.150 nan 0.000 0.444 92 E N -1.390 118.759 120.200 -0.085 0.000 2.106 92 E HA -0.143 4.208 4.350 0.002 0.000 0.192 92 E C 0.949 177.314 176.600 -0.392 0.000 0.984 92 E CA 1.075 57.299 56.400 -0.293 0.000 0.806 92 E CB -0.131 29.275 29.700 -0.489 0.000 0.750 92 E HN 0.609 nan 8.360 nan 0.000 0.458 93 F N -0.403 119.531 119.950 -0.027 0.000 2.695 93 F HA 0.324 4.852 4.527 0.002 0.000 0.303 93 F C 1.166 176.958 175.800 -0.013 0.000 1.091 93 F CA 0.517 58.503 58.000 -0.023 0.000 1.300 93 F CB 1.163 40.149 39.000 -0.023 0.000 1.071 93 F HN 0.114 nan 8.300 nan 0.000 0.578 94 G N 1.218 110.082 108.800 0.106 0.000 2.298 94 G HA2 -0.198 3.763 3.960 0.002 0.000 0.287 94 G HA3 -0.198 3.763 3.960 0.002 0.000 0.287 94 G C -0.390 174.554 174.900 0.074 0.000 1.075 94 G CA 0.214 45.353 45.100 0.066 0.000 0.960 94 G HN 0.184 nan 8.290 nan 0.000 0.502 95 V N 1.682 121.646 119.914 0.083 0.000 2.313 95 V HA 0.341 4.462 4.120 0.002 0.000 0.262 95 V C -1.318 174.805 176.094 0.048 0.000 1.011 95 V CA -1.210 61.127 62.300 0.061 0.000 0.858 95 V CB 1.353 33.213 31.823 0.061 0.000 1.104 95 V HN 0.398 nan 8.190 nan 0.000 0.456 96 P HA 0.255 nan 4.420 nan 0.000 0.272 96 P C -0.022 177.293 177.300 0.025 0.000 1.230 96 P CA -0.342 62.776 63.100 0.029 0.000 0.788 96 P CB 1.471 33.185 31.700 0.023 0.000 0.949 97 R N 1.154 121.668 120.500 0.023 0.000 2.738 97 R HA 0.352 4.693 4.340 0.002 0.000 0.275 97 R C 0.101 176.410 176.300 0.015 0.000 1.121 97 R CA 0.072 56.183 56.100 0.019 0.000 1.207 97 R CB 0.216 30.527 30.300 0.019 0.000 1.141 97 R HN 0.531 nan 8.270 nan 0.000 0.571 98 R N 0.000 120.508 120.500 0.013 0.000 2.786 98 R HA 0.000 4.341 4.340 0.002 0.000 0.208 98 R CA 0.000 56.106 56.100 0.010 0.000 0.921 98 R CB 0.000 30.306 30.300 0.010 0.000 0.687 98 R HN 0.000 nan 8.270 nan 0.000 0.535