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 3pgg_1_A DATA FIRST_RESID 25 DATA SEQUENCE NIILPLALID KCIGNRIYVV MKGDKEFSGV LRGFDEYVNM VLDDVQEYGF DATA SEQUENCE KADXXXXXXX XXXXKRVMVN RLETILLSGN NVAMLVPGG 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 N HA 0.000 nan 4.740 nan 0.000 0.220 25 N C 0.000 175.510 175.510 -0.000 0.000 1.280 25 N CA 0.000 53.050 53.050 0.000 0.000 0.885 25 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 26 I N 1.043 121.613 120.570 0.000 0.000 2.471 26 I HA 0.733 4.903 4.170 -0.000 0.000 0.286 26 I C 1.110 177.227 176.117 0.000 0.000 1.079 26 I CA -0.501 60.799 61.300 0.000 0.000 1.398 26 I CB 0.275 38.276 38.000 0.001 0.000 1.403 26 I HN 0.907 nan 8.210 nan 0.000 0.530 27 I N 6.796 127.365 120.570 -0.002 0.000 2.359 27 I HA 0.607 4.777 4.170 -0.000 0.000 0.284 27 I C 0.031 176.146 176.117 -0.003 0.000 1.018 27 I CA -0.708 60.591 61.300 -0.003 0.000 1.173 27 I CB 0.565 38.561 38.000 -0.006 0.000 1.326 27 I HN 0.674 nan 8.210 nan 0.000 0.462 28 L N 7.141 128.364 121.223 0.000 0.000 2.499 28 L HA 0.193 4.533 4.340 -0.000 0.000 0.273 28 L C -0.884 175.982 176.870 -0.006 0.000 1.195 28 L CA -0.977 53.863 54.840 0.001 0.000 0.882 28 L CB 0.627 42.691 42.059 0.009 0.000 1.133 28 L HN 0.548 nan 8.230 nan 0.000 0.483 29 P HA -0.216 nan 4.420 nan 0.000 0.216 29 P C 1.685 178.961 177.300 -0.040 0.000 1.154 29 P CA 1.417 64.502 63.100 -0.024 0.000 0.865 29 P CB 0.179 31.870 31.700 -0.015 0.000 0.789 30 L N -1.606 119.618 121.223 0.003 0.000 2.131 30 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 30 L C 2.371 179.264 176.870 0.038 0.000 1.092 30 L CA 1.480 56.353 54.840 0.055 0.000 0.759 30 L CB -1.009 41.146 42.059 0.159 0.000 0.903 30 L HN -0.017 nan 8.230 nan 0.000 0.435 31 A N -0.111 122.724 122.820 0.024 0.000 1.970 31 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 31 A C 2.158 179.728 177.584 -0.022 0.000 1.170 31 A CA 0.845 52.897 52.037 0.024 0.000 0.645 31 A CB -0.409 18.604 19.000 0.022 0.000 0.816 31 A HN 0.290 nan 8.150 nan 0.000 0.447 32 L N 0.488 121.682 121.223 -0.049 0.000 1.989 32 L HA -0.175 4.164 4.340 -0.000 0.000 0.211 32 L C 2.215 178.997 176.870 -0.146 0.000 1.071 32 L CA 2.006 56.801 54.840 -0.075 0.000 0.749 32 L CB -0.572 41.449 42.059 -0.064 0.000 0.890 32 L HN 0.451 nan 8.230 nan 0.000 0.431 33 I N -0.425 119.981 120.570 -0.273 0.000 2.179 33 I HA -0.318 3.851 4.170 -0.000 0.000 0.242 33 I C 2.290 178.118 176.117 -0.482 0.000 1.088 33 I CA 1.791 62.774 61.300 -0.529 0.000 1.357 33 I CB -0.642 36.715 38.000 -1.072 0.000 1.051 33 I HN 0.387 nan 8.210 nan 0.000 0.409 34 D N 1.423 121.644 120.400 -0.298 0.000 2.133 34 D HA -0.270 4.369 4.640 -0.000 0.000 0.192 34 D C 2.301 178.630 176.300 0.049 0.000 1.001 34 D CA 2.611 56.678 54.000 0.112 0.000 0.844 34 D CB -0.001 40.954 40.800 0.258 0.000 0.944 34 D HN 0.219 nan 8.370 nan 0.000 0.447 35 K N -0.284 120.114 120.400 -0.003 0.000 2.281 35 K HA -0.110 4.209 4.320 -0.000 0.000 0.203 35 K C 2.084 178.680 176.600 -0.007 0.000 1.046 35 K CA 1.601 57.888 56.287 0.000 0.000 0.938 35 K CB -1.396 31.098 32.500 -0.009 0.000 0.737 35 K HN 0.492 nan 8.250 nan 0.000 0.458 36 C N -0.185 119.092 119.300 -0.038 0.000 2.618 36 C HA 0.294 4.754 4.460 -0.000 0.000 0.264 36 C C 1.085 176.078 174.990 0.006 0.000 1.334 36 C CA -0.955 58.047 59.018 -0.027 0.000 1.731 36 C CB -1.297 26.406 27.740 -0.062 0.000 1.852 36 C HN 0.502 nan 8.230 nan 0.000 0.566 37 I N 1.904 122.496 120.570 0.036 0.000 2.742 37 I HA 0.334 4.504 4.170 -0.000 0.000 0.287 37 I C 1.566 177.714 176.117 0.052 0.000 1.186 37 I CA 1.635 62.980 61.300 0.076 0.000 1.417 37 I CB -0.675 37.402 38.000 0.127 0.000 1.377 37 I HN 0.778 nan 8.210 nan 0.000 0.556 38 G N 4.010 112.839 108.800 0.049 0.000 2.176 38 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.253 38 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.253 38 G C 0.137 175.057 174.900 0.032 0.000 0.979 38 G CA 0.146 45.269 45.100 0.038 0.000 0.641 38 G HN 0.621 nan 8.290 nan 0.000 0.530 39 N N -0.498 118.221 118.700 0.031 0.000 2.432 39 N HA 0.558 5.298 4.740 -0.000 0.000 0.292 39 N C 0.077 175.608 175.510 0.036 0.000 1.193 39 N CA -0.852 52.216 53.050 0.030 0.000 0.878 39 N CB 1.071 39.571 38.487 0.022 0.000 1.252 39 N HN 0.375 nan 8.380 nan 0.000 0.520 40 R N 0.999 121.525 120.500 0.044 0.000 2.442 40 R HA 0.367 4.706 4.340 -0.000 0.000 0.291 40 R C -0.029 176.311 176.300 0.067 0.000 1.069 40 R CA -0.097 56.040 56.100 0.062 0.000 1.022 40 R CB 0.047 30.390 30.300 0.072 0.000 0.976 40 R HN 0.679 nan 8.270 nan 0.000 0.443 41 I N 0.145 120.763 120.570 0.080 0.000 3.108 41 I HA 0.499 4.669 4.170 -0.000 0.000 0.312 41 I C -1.609 174.605 176.117 0.161 0.000 1.095 41 I CA -1.324 60.034 61.300 0.096 0.000 1.000 41 I CB 1.907 39.936 38.000 0.048 0.000 1.229 41 I HN 0.532 nan 8.210 nan 0.000 0.454 42 Y N 2.406 122.727 120.300 0.036 0.000 2.341 42 Y HA 0.697 5.247 4.550 -0.000 0.000 0.338 42 Y C -1.138 174.804 175.900 0.069 0.000 0.965 42 Y CA -0.579 57.553 58.100 0.053 0.000 1.108 42 Y CB 1.823 40.292 38.460 0.014 0.000 1.180 42 Y HN 0.387 nan 8.280 nan 0.000 0.458 43 V N 6.868 126.649 119.914 -0.222 0.000 2.407 43 V HA 0.348 4.468 4.120 -0.000 0.000 0.291 43 V C -0.831 175.236 176.094 -0.044 0.000 1.018 43 V CA -0.996 61.281 62.300 -0.039 0.000 0.842 43 V CB 1.438 33.276 31.823 0.025 0.000 0.996 43 V HN 0.537 nan 8.190 nan 0.000 0.426 44 V N 6.201 126.155 119.914 0.065 0.000 2.348 44 V HA 0.384 4.504 4.120 -0.000 0.000 0.270 44 V C 0.406 176.569 176.094 0.115 0.000 1.037 44 V CA -0.340 62.023 62.300 0.106 0.000 0.872 44 V CB 1.106 33.017 31.823 0.146 0.000 1.002 44 V HN 0.716 nan 8.190 nan 0.000 0.464 45 M N 3.271 122.960 119.600 0.148 0.000 2.267 45 M HA 0.412 4.891 4.480 -0.000 0.000 0.303 45 M C 0.316 176.682 176.300 0.111 0.000 1.164 45 M CA -0.632 54.756 55.300 0.147 0.000 1.060 45 M CB 0.434 33.170 32.600 0.227 0.000 1.455 45 M HN 0.431 nan 8.290 nan 0.000 0.483 46 K N 0.318 120.771 120.400 0.089 0.000 2.448 46 K HA 0.282 4.601 4.320 -0.000 0.000 0.278 46 K C 0.807 177.455 176.600 0.079 0.000 1.009 46 K CA 0.966 57.296 56.287 0.071 0.000 0.995 46 K CB 0.016 32.550 32.500 0.055 0.000 0.917 46 K HN 0.947 nan 8.250 nan 0.000 0.481 47 G N 2.599 111.438 108.800 0.066 0.000 2.134 47 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.209 47 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.209 47 G C -0.250 174.701 174.900 0.084 0.000 0.993 47 G CA -0.108 45.032 45.100 0.066 0.000 0.669 47 G HN 0.906 nan 8.290 nan 0.000 0.519 48 D N -0.810 119.649 120.400 0.098 0.000 2.837 48 D HA -0.147 4.493 4.640 -0.000 0.000 0.230 48 D C 0.551 176.962 176.300 0.186 0.000 1.152 48 D CA 1.857 55.955 54.000 0.164 0.000 0.736 48 D CB -0.681 40.208 40.800 0.149 0.000 1.084 48 D HN 0.744 nan 8.370 nan 0.000 0.429 49 K N 0.761 121.223 120.400 0.105 0.000 2.156 49 K HA 0.477 4.797 4.320 -0.000 0.000 0.271 49 K C 0.344 176.886 176.600 -0.095 0.000 0.995 49 K CA -0.284 55.985 56.287 -0.031 0.000 0.890 49 K CB 1.707 34.220 32.500 0.023 0.000 1.073 49 K HN 0.062 nan 8.250 nan 0.000 0.454 50 E N 2.188 122.176 120.200 -0.353 0.000 2.293 50 E HA 0.426 4.776 4.350 -0.000 0.000 0.270 50 E C -1.265 174.936 176.600 -0.666 0.000 0.879 50 E CA -0.800 55.408 56.400 -0.318 0.000 0.756 50 E CB 1.801 31.477 29.700 -0.041 0.000 1.208 50 E HN 0.278 nan 8.360 nan 0.000 0.428 51 F N 0.851 120.595 119.950 -0.343 0.000 2.562 51 F HA 0.243 4.769 4.527 -0.001 0.000 0.319 51 F C 0.075 175.654 175.800 -0.368 0.000 1.154 51 F CA -0.763 57.110 58.000 -0.212 0.000 0.931 51 F CB 2.269 41.190 39.000 -0.132 0.000 1.198 51 F HN 0.241 nan 8.300 nan 0.000 0.444 52 S N 2.548 118.285 115.700 0.063 0.000 2.457 52 S HA 0.900 5.370 4.470 -0.000 0.000 0.289 52 S C -0.185 174.516 174.600 0.168 0.000 1.163 52 S CA -0.007 58.298 58.200 0.175 0.000 1.078 52 S CB 0.842 64.281 63.200 0.400 0.000 0.987 52 S HN 1.051 nan 8.310 nan 0.000 0.482 53 G N 2.114 110.989 108.800 0.125 0.000 2.523 53 G HA2 0.463 4.423 3.960 -0.000 0.000 0.291 53 G HA3 0.463 4.423 3.960 -0.000 0.000 0.291 53 G C -1.727 173.214 174.900 0.069 0.000 1.450 53 G CA -0.569 44.587 45.100 0.092 0.000 0.790 53 G HN 0.757 nan 8.290 nan 0.000 0.496 54 V N 1.075 121.022 119.914 0.054 0.000 2.406 54 V HA 0.369 4.488 4.120 -0.000 0.000 0.272 54 V C 0.313 176.431 176.094 0.039 0.000 1.043 54 V CA -0.533 61.794 62.300 0.045 0.000 0.915 54 V CB 1.069 32.916 31.823 0.040 0.000 0.988 54 V HN 0.692 nan 8.190 nan 0.000 0.466 55 L N 7.200 128.447 121.223 0.040 0.000 2.360 55 L HA 0.369 4.708 4.340 -0.000 0.000 0.276 55 L C 1.170 178.078 176.870 0.063 0.000 1.121 55 L CA 0.699 55.567 54.840 0.047 0.000 0.845 55 L CB 0.477 42.556 42.059 0.034 0.000 1.143 55 L HN 0.482 nan 8.230 nan 0.000 0.452 56 R N 3.557 124.099 120.500 0.070 0.000 2.250 56 R HA 0.521 4.861 4.340 -0.000 0.000 0.194 56 R C 0.383 176.735 176.300 0.087 0.000 0.927 56 R CA 0.457 56.595 56.100 0.063 0.000 1.052 56 R CB 0.379 30.702 30.300 0.038 0.000 1.055 56 R HN 0.812 nan 8.270 nan 0.000 0.537 57 G N 0.256 109.136 108.800 0.133 0.000 2.368 57 G HA2 0.433 4.392 3.960 -0.000 0.000 0.293 57 G HA3 0.433 4.392 3.960 -0.000 0.000 0.293 57 G C -1.598 173.446 174.900 0.240 0.000 1.467 57 G CA -0.701 44.489 45.100 0.150 0.000 0.804 57 G HN 0.067 nan 8.290 nan 0.000 0.535 58 F N -0.798 119.154 119.950 0.004 0.000 2.773 58 F HA 0.822 5.349 4.527 -0.000 0.000 0.314 58 F C -1.548 174.259 175.800 0.012 0.000 1.160 58 F CA -0.887 57.117 58.000 0.008 0.000 0.920 58 F CB 1.487 40.490 39.000 0.004 0.000 1.323 58 F HN 0.799 nan 8.300 nan 0.000 0.457 59 D N -1.076 119.300 120.400 -0.040 0.000 2.636 59 D HA 0.230 4.869 4.640 -0.000 0.000 0.275 59 D C 0.241 176.563 176.300 0.038 0.000 1.130 59 D CA -0.248 53.691 54.000 -0.103 0.000 1.031 59 D CB 0.950 41.759 40.800 0.014 0.000 1.451 59 D HN 0.786 nan 8.370 nan 0.000 0.505 60 E N -0.836 119.271 120.200 -0.155 0.000 2.333 60 E HA -0.214 4.136 4.350 -0.000 0.000 0.198 60 E C 0.625 177.037 176.600 -0.312 0.000 1.007 60 E CA 0.942 57.199 56.400 -0.238 0.000 0.845 60 E CB -0.619 28.837 29.700 -0.406 0.000 0.766 60 E HN 0.540 nan 8.360 nan 0.000 0.507 61 Y N 0.735 121.074 120.300 0.066 0.000 2.529 61 Y HA 0.096 4.646 4.550 -0.000 0.000 0.290 61 Y C 0.865 176.805 175.900 0.066 0.000 1.177 61 Y CA 0.096 58.227 58.100 0.053 0.000 1.305 61 Y CB 0.390 38.868 38.460 0.031 0.000 1.047 61 Y HN -0.170 nan 8.280 nan 0.000 0.522 62 V N -0.454 119.573 119.914 0.188 0.000 4.112 62 V HA -0.365 3.755 4.120 -0.000 0.000 0.233 62 V C -0.083 176.105 176.094 0.157 0.000 0.458 62 V CA 0.539 62.940 62.300 0.168 0.000 0.909 62 V CB -2.324 29.557 31.823 0.097 0.000 0.963 62 V HN 0.513 nan 8.190 nan 0.000 1.260 63 N N 1.296 120.109 118.700 0.187 0.000 2.454 63 N HA 0.545 5.285 4.740 -0.000 0.000 0.260 63 N C -0.161 175.430 175.510 0.134 0.000 1.218 63 N CA 0.680 53.806 53.050 0.126 0.000 0.904 63 N CB 0.765 39.325 38.487 0.122 0.000 1.065 63 N HN 0.609 nan 8.380 nan 0.000 0.462 64 M N 0.807 120.454 119.600 0.078 0.000 2.550 64 M HA 0.384 4.863 4.480 -0.000 0.000 0.292 64 M C -0.871 175.446 176.300 0.028 0.000 1.221 64 M CA -1.013 54.340 55.300 0.089 0.000 0.873 64 M CB 2.431 35.073 32.600 0.070 0.000 1.727 64 M HN -0.056 nan 8.290 nan 0.000 0.459 65 V N 3.696 123.636 119.914 0.044 0.000 2.370 65 V HA 0.537 4.657 4.120 -0.000 0.000 0.283 65 V C -0.464 175.636 176.094 0.010 0.000 1.023 65 V CA -0.516 61.790 62.300 0.010 0.000 0.857 65 V CB 1.439 33.272 31.823 0.017 0.000 0.985 65 V HN 0.653 nan 8.190 nan 0.000 0.443 66 L N 3.773 124.984 121.223 -0.020 0.000 2.342 66 L HA 0.698 5.038 4.340 -0.000 0.000 0.271 66 L C -0.828 176.039 176.870 -0.005 0.000 1.008 66 L CA -0.586 54.248 54.840 -0.010 0.000 0.818 66 L CB 2.425 44.465 42.059 -0.032 0.000 1.296 66 L HN 0.532 nan 8.230 nan 0.000 0.427 67 D N 0.278 120.687 120.400 0.014 0.000 2.414 67 D HA 0.184 4.823 4.640 -0.000 0.000 0.241 67 D C -0.505 175.813 176.300 0.029 0.000 1.008 67 D CA 0.035 54.045 54.000 0.017 0.000 1.001 67 D CB 1.649 42.461 40.800 0.020 0.000 1.277 67 D HN 0.464 nan 8.370 nan 0.000 0.538 68 D N 0.387 120.803 120.400 0.027 0.000 2.735 68 D HA -0.160 4.479 4.640 -0.000 0.000 0.235 68 D C -1.228 175.103 176.300 0.051 0.000 1.175 68 D CA 0.388 54.409 54.000 0.034 0.000 0.683 68 D CB -0.734 40.087 40.800 0.035 0.000 1.008 68 D HN -0.009 nan 8.370 nan 0.000 0.416 69 V N 1.877 121.822 119.914 0.052 0.000 2.427 69 V HA 0.369 4.489 4.120 -0.000 0.000 0.286 69 V C 0.455 176.590 176.094 0.067 0.000 1.034 69 V CA -0.444 61.907 62.300 0.085 0.000 0.893 69 V CB 1.893 33.774 31.823 0.097 0.000 0.982 69 V HN 0.147 nan 8.190 nan 0.000 0.452 70 Q N 2.820 122.667 119.800 0.078 0.000 2.333 70 Q HA 0.393 4.733 4.340 -0.000 0.000 0.265 70 Q C -0.365 175.535 176.000 -0.167 0.000 0.989 70 Q CA -0.153 55.606 55.803 -0.073 0.000 0.842 70 Q CB 1.666 30.355 28.738 -0.082 0.000 1.262 70 Q HN 0.743 nan 8.270 nan 0.000 0.451 71 E N 2.858 122.888 120.200 -0.284 0.000 2.152 71 E HA 0.189 4.538 4.350 -0.000 0.000 0.285 71 E C -1.017 175.180 176.600 -0.672 0.000 1.043 71 E CA -0.315 55.815 56.400 -0.450 0.000 0.839 71 E CB 0.476 30.023 29.700 -0.256 0.000 1.069 71 E HN 0.488 nan 8.360 nan 0.000 0.399 72 Y N 2.104 122.176 120.300 -0.380 0.000 2.374 72 Y HA 0.666 5.215 4.550 -0.000 0.000 0.322 72 Y C 1.032 176.688 175.900 -0.407 0.000 1.275 72 Y CA -0.023 57.876 58.100 -0.335 0.000 1.307 72 Y CB 1.943 40.254 38.460 -0.249 0.000 1.282 72 Y HN 0.605 nan 8.280 nan 0.000 0.509 73 G N 0.103 108.720 108.800 -0.305 0.000 2.608 73 G HA2 0.608 4.567 3.960 -0.000 0.000 0.291 73 G HA3 0.608 4.567 3.960 -0.000 0.000 0.291 73 G C -2.379 172.234 174.900 -0.479 0.000 1.425 73 G CA -0.825 44.108 45.100 -0.280 0.000 0.787 73 G HN 0.263 nan 8.290 nan 0.000 0.484 74 F N 0.227 120.183 119.950 0.010 0.000 2.518 74 F HA 0.742 5.269 4.527 -0.001 0.000 0.323 74 F C 0.488 176.294 175.800 0.010 0.000 1.129 74 F CA -0.444 57.566 58.000 0.017 0.000 0.920 74 F CB 2.414 41.423 39.000 0.016 0.000 1.160 74 F HN 0.730 nan 8.300 nan 0.000 0.440 75 K N 0.740 121.236 120.400 0.160 0.000 2.482 75 K HA 0.769 5.089 4.320 -0.000 0.000 0.251 75 K C 0.269 176.921 176.600 0.086 0.000 0.936 75 K CA -0.209 56.130 56.287 0.085 0.000 0.791 75 K CB 1.232 33.751 32.500 0.030 0.000 1.213 75 K HN 0.776 nan 8.250 nan 0.000 0.428 76 A N 0.776 123.635 122.820 0.064 0.000 1.978 76 A HA 0.341 4.661 4.320 -0.000 0.000 0.220 76 A C 1.314 178.924 177.584 0.044 0.000 1.170 76 A CA 3.302 55.371 52.037 0.053 0.000 0.636 76 A CB -1.377 17.645 19.000 0.037 0.000 0.810 76 A HN 2.530 nan 8.150 nan 0.000 0.448 90 R N 0.481 121.004 120.500 0.038 0.000 2.242 90 R HA 0.737 5.077 4.340 -0.000 0.000 0.334 90 R C 0.461 176.659 176.300 -0.170 0.000 1.071 90 R CA 0.203 56.049 56.100 -0.422 0.000 0.922 90 R CB -0.671 29.437 30.300 -0.319 0.000 1.023 90 R HN 2.084 nan 8.270 nan 0.000 0.458 91 V N 2.813 122.611 119.914 -0.193 0.000 2.435 91 V HA 0.625 4.744 4.120 -0.000 0.000 0.290 91 V C 0.705 176.746 176.094 -0.088 0.000 1.030 91 V CA -1.287 60.971 62.300 -0.069 0.000 0.881 91 V CB 1.745 33.525 31.823 -0.072 0.000 0.983 91 V HN 1.015 nan 8.190 nan 0.000 0.445 92 M N 5.142 124.682 119.600 -0.100 0.000 2.474 92 M HA 0.172 4.652 4.480 -0.000 0.000 0.352 92 M C 0.812 176.955 176.300 -0.262 0.000 1.690 92 M CA 0.513 55.570 55.300 -0.404 0.000 1.112 92 M CB 0.706 33.072 32.600 -0.391 0.000 2.062 92 M HN 0.861 nan 8.290 nan 0.000 0.461 93 V N 1.670 121.415 119.914 -0.282 0.000 3.578 93 V HA 0.474 4.594 4.120 -0.000 0.000 0.290 93 V C 0.161 176.165 176.094 -0.150 0.000 1.376 93 V CA -0.076 62.120 62.300 -0.174 0.000 1.083 93 V CB -0.240 31.497 31.823 -0.144 0.000 0.911 93 V HN 0.895 nan 8.190 nan 0.000 0.433 94 N N 0.469 119.052 118.700 -0.195 0.000 3.265 94 N HA 0.444 5.184 4.740 -0.000 0.000 0.235 94 N C -1.669 173.764 175.510 -0.128 0.000 1.343 94 N CA -0.508 52.468 53.050 -0.124 0.000 0.904 94 N CB 2.464 40.912 38.487 -0.065 0.000 1.492 94 N HN 0.269 nan 8.380 nan 0.000 0.504 95 R N 1.119 121.578 120.500 -0.068 0.000 2.534 95 R HA 0.732 5.072 4.340 -0.000 0.000 0.301 95 R C -0.840 175.455 176.300 -0.007 0.000 0.961 95 R CA -0.607 55.468 56.100 -0.043 0.000 0.871 95 R CB 1.661 31.938 30.300 -0.038 0.000 1.170 95 R HN 0.424 nan 8.270 nan 0.000 0.446 96 L N 0.866 122.098 121.223 0.015 0.000 2.359 96 L HA 0.454 4.793 4.340 -0.000 0.000 0.256 96 L C 0.175 177.054 176.870 0.016 0.000 1.026 96 L CA -0.809 54.043 54.840 0.021 0.000 0.828 96 L CB 1.912 43.996 42.059 0.041 0.000 1.406 96 L HN 0.487 nan 8.230 nan 0.000 0.413 97 E N -0.115 120.090 120.200 0.007 0.000 3.432 97 E HA 0.322 4.672 4.350 -0.000 0.000 0.385 97 E C -0.464 176.134 176.600 -0.003 0.000 0.439 97 E CA -0.105 56.297 56.400 0.005 0.000 2.317 97 E CB 0.193 29.895 29.700 0.002 0.000 2.175 97 E HN 0.497 nan 8.360 nan 0.000 0.450 98 T N 2.811 117.361 114.554 -0.007 0.000 2.738 98 T HA 0.397 4.747 4.350 -0.000 0.000 0.293 98 T C 0.473 175.156 174.700 -0.029 0.000 0.913 98 T CA 0.026 62.118 62.100 -0.013 0.000 1.103 98 T CB -0.682 68.181 68.868 -0.009 0.000 0.880 98 T HN 0.221 nan 8.240 nan 0.000 0.526 99 I N 1.015 121.555 120.570 -0.049 0.000 2.957 99 I HA 0.748 4.918 4.170 -0.000 0.000 0.310 99 I C -0.890 175.178 176.117 -0.081 0.000 1.063 99 I CA -1.655 59.598 61.300 -0.078 0.000 1.033 99 I CB 1.875 39.793 38.000 -0.137 0.000 1.230 99 I HN 0.412 nan 8.210 nan 0.000 0.447 100 L N 4.157 125.328 121.223 -0.086 0.000 2.296 100 L HA 0.553 4.892 4.340 -0.000 0.000 0.286 100 L C -1.172 175.621 176.870 -0.127 0.000 1.023 100 L CA -0.580 54.212 54.840 -0.080 0.000 0.812 100 L CB 1.226 43.256 42.059 -0.049 0.000 1.223 100 L HN 0.589 nan 8.230 nan 0.000 0.421 101 L N 4.315 125.455 121.223 -0.139 0.000 2.275 101 L HA 0.333 4.672 4.340 -0.000 0.000 0.288 101 L C 0.443 177.273 176.870 -0.068 0.000 1.046 101 L CA -0.287 54.454 54.840 -0.165 0.000 0.805 101 L CB 1.696 43.622 42.059 -0.221 0.000 1.193 101 L HN 0.642 nan 8.230 nan 0.000 0.426 102 S N 1.953 117.622 115.700 -0.052 0.000 2.510 102 S HA 0.166 4.636 4.470 -0.000 0.000 0.279 102 S C 1.291 175.901 174.600 0.015 0.000 1.284 102 S CA -0.131 58.061 58.200 -0.014 0.000 1.059 102 S CB 1.278 64.468 63.200 -0.016 0.000 0.901 102 S HN 0.801 nan 8.310 nan 0.000 0.491 103 G N 4.393 113.221 108.800 0.047 0.000 2.443 103 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.219 103 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.219 103 G C 1.254 176.194 174.900 0.067 0.000 1.131 103 G CA 0.238 45.384 45.100 0.077 0.000 0.775 103 G HN 0.764 nan 8.290 nan 0.000 0.547 104 N N 0.822 119.550 118.700 0.046 0.000 2.430 104 N HA -0.080 4.660 4.740 -0.000 0.000 0.186 104 N C 1.359 176.890 175.510 0.036 0.000 1.032 104 N CA 0.883 53.954 53.050 0.035 0.000 0.893 104 N CB -0.124 38.368 38.487 0.009 0.000 0.957 104 N HN 0.313 nan 8.380 nan 0.000 0.442 105 N N -0.364 118.358 118.700 0.037 0.000 2.170 105 N HA 0.092 4.832 4.740 -0.000 0.000 0.222 105 N C -1.023 174.519 175.510 0.053 0.000 1.218 105 N CA -0.069 53.006 53.050 0.041 0.000 0.889 105 N CB 0.759 39.267 38.487 0.036 0.000 1.083 105 N HN -0.216 nan 8.380 nan 0.000 0.520 106 V N 0.911 120.856 119.914 0.052 0.000 2.607 106 V HA 0.496 4.616 4.120 -0.000 0.000 0.289 106 V C 1.082 177.209 176.094 0.056 0.000 1.053 106 V CA 0.092 62.426 62.300 0.057 0.000 0.996 106 V CB 1.316 33.169 31.823 0.049 0.000 0.995 106 V HN 0.244 nan 8.190 nan 0.000 0.476 107 A N 4.666 127.523 122.820 0.061 0.000 1.963 107 A HA 0.569 4.889 4.320 -0.000 0.000 0.207 107 A C 0.519 178.133 177.584 0.050 0.000 1.243 107 A CA 0.545 52.614 52.037 0.054 0.000 0.728 107 A CB 0.317 19.351 19.000 0.057 0.000 0.895 107 A HN 0.775 nan 8.150 nan 0.000 0.467 108 M N -1.311 118.324 119.600 0.059 0.000 2.643 108 M HA 0.643 5.123 4.480 -0.000 0.000 0.276 108 M C -2.622 173.717 176.300 0.065 0.000 1.200 108 M CA -0.648 54.686 55.300 0.057 0.000 0.863 108 M CB 1.840 34.479 32.600 0.064 0.000 1.711 108 M HN 0.205 nan 8.290 nan 0.000 0.492 109 L N 3.397 124.653 121.223 0.055 0.000 2.476 109 L HA 0.730 5.069 4.340 -0.000 0.000 0.269 109 L C -1.912 174.995 176.870 0.062 0.000 0.965 109 L CA -0.684 54.187 54.840 0.051 0.000 0.845 109 L CB 2.202 44.264 42.059 0.005 0.000 1.259 109 L HN 0.613 nan 8.230 nan 0.000 0.403 110 V N 6.001 125.980 119.914 0.109 0.000 2.328 110 V HA 0.403 4.523 4.120 -0.000 0.000 0.278 110 V C -2.098 174.038 176.094 0.069 0.000 1.021 110 V CA -1.696 60.656 62.300 0.088 0.000 0.838 110 V CB 1.199 33.085 31.823 0.105 0.000 0.999 110 V HN 0.643 nan 8.190 nan 0.000 0.447 111 P HA 0.173 nan 4.420 nan 0.000 0.267 111 P C 0.780 178.094 177.300 0.023 0.000 1.205 111 P CA 0.647 63.755 63.100 0.014 0.000 0.765 111 P CB 0.580 32.275 31.700 -0.008 0.000 0.828 112 G N 2.678 111.497 108.800 0.032 0.000 2.369 112 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.286 112 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.286 112 G C 0.546 175.459 174.900 0.022 0.000 0.938 112 G CA 0.016 45.133 45.100 0.030 0.000 1.271 112 G HN 0.836 nan 8.290 nan 0.000 0.488 113 G N 0.000 108.831 108.800 0.051 0.000 5.446 113 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 113 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 113 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 113 G HN 0.000 nan 8.290 nan 0.000 0.925