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 2hgi_1_I DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.351 176.300 0.085 0.000 1.140 1 M CA 0.000 55.332 55.300 0.054 0.000 0.988 1 M CB 0.000 32.619 32.600 0.031 0.000 1.302 2 R N -0.142 120.438 120.500 0.134 0.000 3.150 2 R HA 0.860 5.200 4.340 0.000 0.000 0.236 2 R C -1.072 175.370 176.300 0.237 0.000 1.469 2 R CA -1.105 55.117 56.100 0.202 0.000 1.045 2 R CB 1.976 32.463 30.300 0.312 0.000 1.481 2 R HN 0.589 nan 8.270 nan 0.000 0.506 3 R N 0.589 121.287 120.500 0.331 0.000 2.564 3 R HA 0.427 4.767 4.340 0.000 0.000 0.284 3 R C -1.637 174.989 176.300 0.543 0.000 1.031 3 R CA -0.406 55.893 56.100 0.331 0.000 0.904 3 R CB 1.357 31.760 30.300 0.172 0.000 1.199 3 R HN 0.628 nan 8.270 nan 0.000 0.443 4 Y N 0.966 121.284 120.300 0.030 0.000 2.638 4 Y HA 0.386 4.936 4.550 0.000 0.000 0.339 4 Y C -0.316 175.605 175.900 0.034 0.000 1.084 4 Y CA -1.544 56.583 58.100 0.044 0.000 1.068 4 Y CB 2.347 40.823 38.460 0.028 0.000 1.294 4 Y HN 0.436 nan 8.280 nan 0.000 0.480 5 E N 0.805 121.169 120.200 0.272 0.000 2.191 5 E HA 0.465 4.815 4.350 0.000 0.000 0.274 5 E C -1.528 175.117 176.600 0.076 0.000 0.948 5 E CA -1.039 55.464 56.400 0.171 0.000 0.802 5 E CB 3.065 33.155 29.700 0.649 0.000 1.137 5 E HN 0.224 nan 8.360 nan 0.000 0.397 6 V N 3.147 122.929 119.914 -0.219 0.000 2.350 6 V HA 0.234 4.354 4.120 0.000 0.000 0.276 6 V C -1.035 174.991 176.094 -0.113 0.000 1.028 6 V CA -0.431 61.791 62.300 -0.129 0.000 0.860 6 V CB 0.724 32.478 31.823 -0.114 0.000 0.990 6 V HN 0.704 nan 8.190 nan 0.000 0.453 7 N N 6.230 124.981 118.700 0.086 0.000 2.564 7 N HA 0.618 5.358 4.740 0.000 0.000 0.248 7 N C -1.386 174.168 175.510 0.074 0.000 0.986 7 N CA -0.478 52.668 53.050 0.159 0.000 0.921 7 N CB 1.129 39.753 38.487 0.229 0.000 1.136 7 N HN 0.577 nan 8.380 nan 0.000 0.509 8 I N 1.151 121.744 120.570 0.037 0.000 2.533 8 I HA 0.450 4.620 4.170 0.000 0.000 0.290 8 I C -0.579 175.517 176.117 -0.036 0.000 1.056 8 I CA -1.095 60.211 61.300 0.011 0.000 1.057 8 I CB 1.789 39.809 38.000 0.033 0.000 1.240 8 I HN -0.028 nan 8.210 nan 0.000 0.423 9 V N 6.258 126.098 119.914 -0.123 0.000 2.495 9 V HA 0.705 4.825 4.120 0.000 0.000 0.298 9 V C -0.103 175.885 176.094 -0.176 0.000 1.031 9 V CA -0.630 61.488 62.300 -0.303 0.000 0.871 9 V CB 1.603 33.056 31.823 -0.617 0.000 0.988 9 V HN 0.719 nan 8.190 nan 0.000 0.432 10 L N 1.129 122.290 121.223 -0.104 0.000 2.376 10 L HA 0.716 5.056 4.340 0.000 0.000 0.258 10 L C 0.093 176.954 176.870 -0.015 0.000 1.013 10 L CA -0.913 53.903 54.840 -0.040 0.000 0.822 10 L CB 1.846 43.909 42.059 0.007 0.000 1.388 10 L HN 0.617 nan 8.230 nan 0.000 0.413 11 N N 2.113 120.801 118.700 -0.021 0.000 1.680 11 N HA -0.145 4.595 4.740 0.000 0.000 0.364 11 N C -2.074 173.456 175.510 0.034 0.000 1.181 11 N CA 0.750 53.797 53.050 -0.005 0.000 0.790 11 N CB 0.658 39.136 38.487 -0.016 0.000 0.988 11 N HN 0.712 nan 8.380 nan 0.000 0.520 12 P HA 0.030 nan 4.420 nan 0.000 0.214 12 P C -0.119 177.215 177.300 0.055 0.000 1.119 12 P CA 0.652 63.806 63.100 0.090 0.000 0.921 12 P CB 0.136 31.893 31.700 0.094 0.000 0.820 13 N N 0.991 119.710 118.700 0.030 0.000 3.085 13 N HA 0.050 4.790 4.740 0.000 0.000 0.313 13 N C 0.285 175.794 175.510 -0.002 0.000 1.277 13 N CA -0.221 52.839 53.050 0.016 0.000 1.150 13 N CB -0.060 38.434 38.487 0.011 0.000 1.437 13 N HN 0.139 nan 8.380 nan 0.000 0.558 14 L N 1.139 122.354 121.223 -0.013 0.000 2.635 14 L HA 0.419 4.759 4.340 0.000 0.000 0.250 14 L C 0.088 176.933 176.870 -0.042 0.000 1.117 14 L CA 0.233 55.045 54.840 -0.046 0.000 0.834 14 L CB 1.178 43.176 42.059 -0.101 0.000 1.544 14 L HN 0.331 nan 8.230 nan 0.000 0.511 15 D N -2.004 118.361 120.400 -0.060 0.000 2.665 15 D HA 0.231 4.871 4.640 0.000 0.000 0.287 15 D C 0.125 176.388 176.300 -0.060 0.000 1.266 15 D CA -0.509 53.464 54.000 -0.045 0.000 0.830 15 D CB 1.001 41.784 40.800 -0.028 0.000 1.356 15 D HN 0.317 nan 8.370 nan 0.000 0.437 16 Q N 0.837 120.612 119.800 -0.042 0.000 1.703 16 Q HA -0.267 4.073 4.340 0.000 0.000 0.380 16 Q C 1.948 177.920 176.000 -0.046 0.000 1.022 16 Q CA 3.590 59.368 55.803 -0.041 0.000 0.888 16 Q CB -1.068 27.657 28.738 -0.022 0.000 0.960 16 Q HN 0.660 nan 8.270 nan 0.000 0.404 17 S N -0.360 115.320 115.700 -0.033 0.000 2.422 17 S HA -0.415 4.055 4.470 0.000 0.000 0.241 17 S C 1.970 176.547 174.600 -0.039 0.000 1.076 17 S CA 2.092 60.273 58.200 -0.030 0.000 1.066 17 S CB -0.826 62.360 63.200 -0.023 0.000 0.890 17 S HN 0.640 nan 8.310 nan 0.000 0.465 18 Q N 0.580 120.352 119.800 -0.047 0.000 2.016 18 Q HA -0.051 4.289 4.340 0.000 0.000 0.200 18 Q C 2.183 178.140 176.000 -0.073 0.000 0.978 18 Q CA 1.438 57.209 55.803 -0.054 0.000 0.833 18 Q CB -0.242 28.464 28.738 -0.054 0.000 0.895 18 Q HN 0.555 nan 8.270 nan 0.000 0.427 19 L N 1.048 122.207 121.223 -0.107 0.000 2.051 19 L HA -0.262 4.078 4.340 0.000 0.000 0.214 19 L C 2.439 179.256 176.870 -0.088 0.000 1.076 19 L CA 1.939 56.690 54.840 -0.149 0.000 0.758 19 L CB -1.043 40.888 42.059 -0.213 0.000 0.890 19 L HN 0.327 nan 8.230 nan 0.000 0.433 20 A N -0.267 122.514 122.820 -0.065 0.000 1.849 20 A HA -0.299 4.021 4.320 0.000 0.000 0.216 20 A C 2.228 179.788 177.584 -0.039 0.000 1.225 20 A CA 2.363 54.374 52.037 -0.044 0.000 0.653 20 A CB -1.297 17.683 19.000 -0.034 0.000 0.844 20 A HN 0.347 nan 8.150 nan 0.000 0.453 21 L N -0.260 120.941 121.223 -0.036 0.000 1.990 21 L HA -0.205 4.135 4.340 0.000 0.000 0.213 21 L C 2.214 179.066 176.870 -0.031 0.000 1.072 21 L CA 2.831 57.653 54.840 -0.031 0.000 0.755 21 L CB -0.948 41.095 42.059 -0.027 0.000 0.889 21 L HN 0.602 nan 8.230 nan 0.000 0.432 22 E N -0.961 119.218 120.200 -0.035 0.000 2.152 22 E HA -0.190 4.160 4.350 0.000 0.000 0.192 22 E C 2.137 178.720 176.600 -0.028 0.000 0.983 22 E CA 0.852 57.234 56.400 -0.030 0.000 0.818 22 E CB 0.034 29.716 29.700 -0.030 0.000 0.758 22 E HN 0.496 nan 8.360 nan 0.000 0.467 23 K N 0.692 121.073 120.400 -0.032 0.000 2.009 23 K HA -0.216 4.104 4.320 0.000 0.000 0.210 23 K C 2.094 178.667 176.600 -0.046 0.000 1.049 23 K CA 1.868 58.140 56.287 -0.026 0.000 0.929 23 K CB -0.070 32.416 32.500 -0.023 0.000 0.714 23 K HN 0.091 nan 8.250 nan 0.000 0.440 24 E N 1.127 121.300 120.200 -0.045 0.000 2.204 24 E HA -0.143 4.207 4.350 0.000 0.000 0.194 24 E C 1.763 178.338 176.600 -0.042 0.000 0.989 24 E CA 1.001 57.371 56.400 -0.049 0.000 0.824 24 E CB -0.563 29.113 29.700 -0.040 0.000 0.756 24 E HN 0.277 nan 8.360 nan 0.000 0.477 25 I N 1.042 121.593 120.570 -0.032 0.000 2.087 25 I HA -0.348 3.822 4.170 0.000 0.000 0.240 25 I C 2.330 178.430 176.117 -0.028 0.000 1.054 25 I CA 1.557 62.843 61.300 -0.023 0.000 1.311 25 I CB -0.394 37.594 38.000 -0.019 0.000 1.024 25 I HN 0.134 nan 8.210 nan 0.000 0.402 26 I N -0.036 120.512 120.570 -0.037 0.000 2.148 26 I HA -0.429 3.741 4.170 0.000 0.000 0.229 26 I C 2.638 178.716 176.117 -0.065 0.000 0.993 26 I CA 1.498 62.768 61.300 -0.050 0.000 1.295 26 I CB -0.854 37.114 38.000 -0.053 0.000 1.004 26 I HN 0.337 nan 8.210 nan 0.000 0.386 27 Q N 0.706 120.452 119.800 -0.089 0.000 1.910 27 Q HA -0.318 4.022 4.340 0.000 0.000 0.241 27 Q C 2.226 178.190 176.000 -0.060 0.000 1.057 27 Q CA 2.237 57.982 55.803 -0.097 0.000 0.898 27 Q CB -0.910 27.773 28.738 -0.091 0.000 1.016 27 Q HN 0.415 nan 8.270 nan 0.000 0.424 28 R N 0.281 120.757 120.500 -0.039 0.000 2.127 28 R HA -0.055 4.285 4.340 0.000 0.000 0.238 28 R C 2.179 178.484 176.300 0.009 0.000 1.134 28 R CA 1.342 57.431 56.100 -0.018 0.000 0.975 28 R CB -0.896 29.395 30.300 -0.015 0.000 0.865 28 R HN 0.442 nan 8.270 nan 0.000 0.447 29 A N 0.640 123.470 122.820 0.017 0.000 1.877 29 A HA -0.122 4.198 4.320 0.000 0.000 0.216 29 A C 2.018 179.665 177.584 0.106 0.000 1.186 29 A CA 1.246 53.330 52.037 0.078 0.000 0.620 29 A CB -0.587 18.443 19.000 0.051 0.000 0.822 29 A HN 0.169 nan 8.150 nan 0.000 0.443 30 L N -0.300 120.926 121.223 0.005 0.000 1.978 30 L HA -0.293 4.047 4.340 0.000 0.000 0.218 30 L C 2.505 179.399 176.870 0.040 0.000 1.075 30 L CA 2.348 57.175 54.840 -0.021 0.000 0.767 30 L CB -0.891 41.122 42.059 -0.076 0.000 0.890 30 L HN 0.455 nan 8.230 nan 0.000 0.434 31 E N 0.097 120.303 120.200 0.009 0.000 2.068 31 E HA -0.306 4.044 4.350 0.000 0.000 0.207 31 E C 1.991 178.611 176.600 0.033 0.000 1.032 31 E CA 2.085 58.490 56.400 0.009 0.000 0.839 31 E CB -0.379 29.314 29.700 -0.011 0.000 0.758 31 E HN 0.588 nan 8.360 nan 0.000 0.457 32 N N -0.691 118.035 118.700 0.044 0.000 2.091 32 N HA -0.232 4.508 4.740 0.000 0.000 0.193 32 N C 1.819 177.323 175.510 -0.010 0.000 1.021 32 N CA 1.327 54.380 53.050 0.006 0.000 0.862 32 N CB -0.257 38.230 38.487 -0.001 0.000 1.018 32 N HN 0.185 nan 8.380 nan 0.000 0.429 33 Y N -0.519 119.753 120.300 -0.047 0.000 2.184 33 Y HA -0.021 4.529 4.550 0.000 0.000 0.290 33 Y C 2.177 178.042 175.900 -0.058 0.000 1.129 33 Y CA 1.503 59.573 58.100 -0.051 0.000 1.144 33 Y CB 0.053 38.477 38.460 -0.060 0.000 0.995 33 Y HN 0.176 nan 8.280 nan 0.000 0.513 34 G N -2.192 106.674 108.800 0.109 0.000 4.665 34 G HA2 0.248 4.208 3.960 0.000 0.000 0.219 34 G HA3 0.248 4.208 3.960 0.000 0.000 0.219 34 G C 0.249 175.141 174.900 -0.014 0.000 0.664 34 G CA -0.219 44.895 45.100 0.024 0.000 0.907 34 G HN 0.452 nan 8.290 nan 0.000 0.689 35 A N 0.326 123.139 122.820 -0.012 0.000 2.377 35 A HA 0.681 5.001 4.320 0.000 0.000 0.274 35 A C 1.034 178.593 177.584 -0.042 0.000 1.178 35 A CA 1.085 53.094 52.037 -0.047 0.000 0.836 35 A CB 0.162 19.132 19.000 -0.049 0.000 1.111 35 A HN 0.967 nan 8.150 nan 0.000 0.517 36 R N -1.316 119.152 120.500 -0.053 0.000 2.854 36 R HA -0.013 4.327 4.340 0.000 0.000 0.274 36 R C -0.808 175.462 176.300 -0.051 0.000 0.728 36 R CA 0.204 56.279 56.100 -0.043 0.000 0.875 36 R CB -1.247 29.037 30.300 -0.027 0.000 1.536 36 R HN 0.711 nan 8.270 nan 0.000 0.382 37 V N 1.931 121.804 119.914 -0.067 0.000 3.996 37 V HA 0.009 4.129 4.120 0.000 0.000 0.296 37 V C 1.451 177.524 176.094 -0.035 0.000 1.074 37 V CA 0.605 62.862 62.300 -0.072 0.000 1.132 37 V CB 0.899 32.666 31.823 -0.094 0.000 1.161 37 V HN 0.809 nan 8.190 nan 0.000 0.475 38 E N -1.128 119.059 120.200 -0.023 0.000 2.586 38 E HA 0.109 4.459 4.350 0.000 0.000 0.225 38 E C -0.320 176.311 176.600 0.051 0.000 1.064 38 E CA -0.173 56.237 56.400 0.016 0.000 1.695 38 E CB 0.790 30.506 29.700 0.026 0.000 2.917 38 E HN 0.569 nan 8.360 nan 0.000 1.096 39 K N 1.961 122.381 120.400 0.033 0.000 2.579 39 K HA 0.245 4.565 4.320 0.000 0.000 0.225 39 K C -0.556 176.107 176.600 0.104 0.000 0.992 39 K CA -0.288 56.076 56.287 0.128 0.000 1.018 39 K CB 1.781 34.470 32.500 0.316 0.000 1.249 39 K HN 0.035 nan 8.250 nan 0.000 0.489 40 V N 3.685 123.715 119.914 0.193 0.000 2.326 40 V HA 0.078 4.198 4.120 0.000 0.000 0.249 40 V C 1.007 177.335 176.094 0.390 0.000 1.114 40 V CA 0.483 62.986 62.300 0.340 0.000 1.028 40 V CB 0.193 32.091 31.823 0.125 0.000 1.170 40 V HN 0.746 nan 8.190 nan 0.000 0.494 41 E N 4.337 124.794 120.200 0.429 0.000 2.118 41 E HA 0.177 4.527 4.350 0.000 0.000 0.203 41 E C 0.389 177.122 176.600 0.223 0.000 0.958 41 E CA 0.407 57.018 56.400 0.351 0.000 0.957 41 E CB 0.128 30.175 29.700 0.577 0.000 1.205 41 E HN 0.959 nan 8.360 nan 0.000 0.494 42 E N -0.446 119.808 120.200 0.090 0.000 8.064 42 E HA -0.212 4.138 4.350 0.000 0.000 0.466 42 E C -0.834 175.772 176.600 0.010 0.000 0.773 42 E CA 0.592 57.002 56.400 0.015 0.000 1.348 42 E CB -0.790 28.988 29.700 0.130 0.000 0.986 42 E HN 0.412 nan 8.360 nan 0.000 0.265 43 L N 2.845 124.029 121.223 -0.065 0.000 2.858 43 L HA 0.308 4.648 4.340 0.000 0.000 0.251 43 L C 1.449 178.233 176.870 -0.143 0.000 1.149 43 L CA 0.687 55.475 54.840 -0.087 0.000 0.955 43 L CB 0.040 42.030 42.059 -0.116 0.000 1.289 43 L HN 0.964 nan 8.230 nan 0.000 0.542 44 G N 0.887 109.508 108.800 -0.297 0.000 2.848 44 G HA2 -0.247 3.713 3.960 0.000 0.000 0.246 44 G HA3 -0.247 3.713 3.960 0.000 0.000 0.246 44 G C -0.493 174.013 174.900 -0.656 0.000 1.374 44 G CA -0.276 44.544 45.100 -0.466 0.000 0.982 44 G HN 0.035 nan 8.290 nan 0.000 0.563 45 L N 0.705 121.850 121.223 -0.130 0.000 2.323 45 L HA 0.931 5.271 4.340 0.000 0.000 0.265 45 L C 0.640 177.517 176.870 0.012 0.000 1.012 45 L CA -0.919 53.986 54.840 0.108 0.000 0.820 45 L CB 2.227 44.442 42.059 0.261 0.000 1.334 45 L HN 0.758 nan 8.230 nan 0.000 0.427 46 R N 0.607 121.133 120.500 0.043 0.000 2.781 46 R HA 0.594 4.934 4.340 0.000 0.000 0.268 46 R C -1.417 174.854 176.300 -0.047 0.000 1.047 46 R CA -1.234 54.726 56.100 -0.234 0.000 0.925 46 R CB 1.939 31.717 30.300 -0.871 0.000 1.246 46 R HN 0.357 nan 8.270 nan 0.000 0.456 47 R N 1.617 122.051 120.500 -0.110 0.000 2.534 47 R HA 0.444 4.784 4.340 0.000 0.000 0.301 47 R C -0.639 175.656 176.300 -0.007 0.000 0.961 47 R CA -0.718 55.385 56.100 0.005 0.000 0.871 47 R CB 1.358 31.660 30.300 0.003 0.000 1.170 47 R HN 0.444 nan 8.270 nan 0.000 0.446 48 L N -0.631 120.660 121.223 0.112 0.000 2.365 48 L HA 0.727 5.067 4.340 0.000 0.000 0.267 48 L C 1.143 178.082 176.870 0.114 0.000 1.033 48 L CA -0.651 54.279 54.840 0.151 0.000 0.802 48 L CB 0.916 43.186 42.059 0.351 0.000 1.267 48 L HN 0.540 nan 8.230 nan 0.000 0.457 49 A N -0.200 122.656 122.820 0.061 0.000 2.275 49 A HA 0.254 4.574 4.320 0.000 0.000 0.212 49 A C 0.219 177.868 177.584 0.107 0.000 1.201 49 A CA 0.108 52.149 52.037 0.007 0.000 0.843 49 A CB -0.559 18.373 19.000 -0.113 0.000 0.873 49 A HN 0.716 nan 8.150 nan 0.000 0.492 50 Y N -2.564 117.757 120.300 0.036 0.000 2.354 50 Y HA 0.531 5.081 4.550 0.000 0.000 0.330 50 Y C -2.694 173.229 175.900 0.039 0.000 1.011 50 Y CA -2.998 55.122 58.100 0.032 0.000 1.099 50 Y CB 1.173 39.650 38.460 0.028 0.000 1.179 50 Y HN -0.027 nan 8.280 nan 0.000 0.442 51 P HA -0.033 nan 4.420 nan 0.000 0.213 51 P C 0.337 177.608 177.300 -0.047 0.000 1.492 51 P CA 0.802 63.931 63.100 0.048 0.000 1.034 51 P CB -0.192 31.533 31.700 0.040 0.000 1.816 52 I N 0.634 121.128 120.570 -0.127 0.000 3.363 52 I HA 0.054 4.224 4.170 0.000 0.000 0.234 52 I C 1.502 177.568 176.117 -0.084 0.000 1.263 52 I CA 0.037 61.217 61.300 -0.201 0.000 0.921 52 I CB -0.209 37.619 38.000 -0.287 0.000 1.614 52 I HN 0.111 nan 8.210 nan 0.000 0.879 53 A N 1.408 124.178 122.820 -0.082 0.000 2.711 53 A HA -0.330 3.990 4.320 0.000 0.000 0.304 53 A C 1.170 178.739 177.584 -0.025 0.000 1.495 53 A CA 1.471 53.480 52.037 -0.047 0.000 0.971 53 A CB -1.576 17.401 19.000 -0.038 0.000 0.935 53 A HN 0.790 nan 8.150 nan 0.000 0.526 54 K N -2.030 118.354 120.400 -0.026 0.000 3.274 54 K HA -0.198 4.122 4.320 0.000 0.000 0.305 54 K C -0.477 176.126 176.600 0.005 0.000 1.225 54 K CA 1.919 58.200 56.287 -0.010 0.000 0.904 54 K CB -1.306 31.188 32.500 -0.010 0.000 1.227 54 K HN 0.972 nan 8.250 nan 0.000 0.453 55 D N -1.504 118.904 120.400 0.012 0.000 2.645 55 D HA 0.254 4.894 4.640 0.000 0.000 0.228 55 D C -2.203 174.130 176.300 0.055 0.000 1.148 55 D CA -1.534 52.486 54.000 0.033 0.000 0.860 55 D CB 1.827 42.650 40.800 0.038 0.000 1.548 55 D HN -0.184 nan 8.370 nan 0.000 0.460 56 P HA 0.018 nan 4.420 nan 0.000 0.257 56 P C -0.464 176.914 177.300 0.131 0.000 1.281 56 P CA 0.535 63.691 63.100 0.094 0.000 0.826 56 P CB 0.648 32.392 31.700 0.074 0.000 1.237 57 Q N -1.227 118.658 119.800 0.142 0.000 2.687 57 Q HA 0.821 5.161 4.340 0.000 0.000 0.305 57 Q C -0.206 175.936 176.000 0.237 0.000 1.006 57 Q CA -1.064 54.867 55.803 0.213 0.000 0.763 57 Q CB 0.733 29.568 28.738 0.162 0.000 1.506 57 Q HN -0.018 nan 8.270 nan 0.000 0.459 58 G N -1.274 107.757 108.800 0.386 0.000 2.428 58 G HA2 0.402 4.362 3.960 0.000 0.000 0.304 58 G HA3 0.402 4.362 3.960 0.000 0.000 0.304 58 G C -2.241 172.879 174.900 0.366 0.000 1.303 58 G CA -0.734 44.506 45.100 0.234 0.000 0.825 58 G HN 0.418 nan 8.290 nan 0.000 0.484 59 Y N 0.278 120.575 120.300 -0.005 0.000 2.335 59 Y HA 0.701 5.251 4.550 0.000 0.000 0.339 59 Y C -0.915 174.950 175.900 -0.058 0.000 0.987 59 Y CA -1.053 57.113 58.100 0.109 0.000 1.140 59 Y CB 1.042 39.537 38.460 0.058 0.000 1.173 59 Y HN 0.263 nan 8.280 nan 0.000 0.486 60 F N 6.621 126.432 119.950 -0.231 0.000 2.375 60 F HA 0.469 4.996 4.527 0.000 0.000 0.361 60 F C -0.822 174.873 175.800 -0.175 0.000 1.117 60 F CA -0.961 56.963 58.000 -0.125 0.000 1.037 60 F CB 0.680 39.620 39.000 -0.101 0.000 1.192 60 F HN 0.194 nan 8.300 nan 0.000 0.452 61 L N 2.769 124.014 121.223 0.036 0.000 2.322 61 L HA 0.493 4.833 4.340 0.000 0.000 0.281 61 L C -1.250 175.442 176.870 -0.297 0.000 1.014 61 L CA -0.805 53.983 54.840 -0.087 0.000 0.815 61 L CB 2.133 44.304 42.059 0.187 0.000 1.247 61 L HN 0.702 nan 8.230 nan 0.000 0.421 62 W N 4.364 125.168 121.300 -0.827 0.000 2.839 62 W HA 0.604 5.264 4.660 0.000 0.000 0.334 62 W C -1.916 173.965 176.519 -1.064 0.000 1.064 62 W CA -0.512 56.412 57.345 -0.701 0.000 1.236 62 W CB 1.305 30.588 29.460 -0.295 0.000 1.405 62 W HN 0.226 nan 8.180 nan 0.000 0.478 63 Y N 4.228 123.815 120.300 -1.188 0.000 2.401 63 Y HA 0.282 4.832 4.550 0.000 0.000 0.330 63 Y C -0.234 174.854 175.900 -1.353 0.000 1.071 63 Y CA -1.257 56.171 58.100 -1.120 0.000 1.049 63 Y CB 1.791 39.971 38.460 -0.467 0.000 1.239 63 Y HN 0.459 nan 8.280 nan 0.000 0.437 64 Q N 3.222 122.342 119.800 -1.134 0.000 2.245 64 Q HA 0.861 5.201 4.340 0.000 0.000 0.256 64 Q C -1.320 174.573 176.000 -0.178 0.000 0.942 64 Q CA -0.791 54.725 55.803 -0.479 0.000 0.896 64 Q CB 2.315 31.035 28.738 -0.030 0.000 1.272 64 Q HN 0.826 nan 8.270 nan 0.000 0.442 65 V N 0.832 120.698 119.914 -0.080 0.000 3.301 65 V HA 0.481 4.601 4.120 0.000 0.000 0.291 65 V C -1.783 174.299 176.094 -0.019 0.000 1.549 65 V CA -0.762 61.511 62.300 -0.044 0.000 1.061 65 V CB 1.879 33.656 31.823 -0.077 0.000 1.154 65 V HN 1.015 nan 8.190 nan 0.000 0.466 66 E N 3.731 123.923 120.200 -0.014 0.000 2.280 66 E HA 0.804 5.154 4.350 0.000 0.000 0.264 66 E C -0.530 176.036 176.600 -0.057 0.000 1.064 66 E CA -0.869 55.530 56.400 -0.003 0.000 0.900 66 E CB 1.962 31.675 29.700 0.020 0.000 1.123 66 E HN 1.395 nan 8.360 nan 0.000 0.418 67 M N -2.223 117.340 119.600 -0.061 0.000 3.118 67 M HA 0.273 4.753 4.480 0.000 0.000 0.276 67 M C -3.066 173.208 176.300 -0.044 0.000 1.099 67 M CA -2.535 52.716 55.300 -0.080 0.000 0.802 67 M CB -0.187 32.308 32.600 -0.175 0.000 1.618 67 M HN 0.133 nan 8.290 nan 0.000 0.535 68 P HA 0.189 nan 4.420 nan 0.000 0.235 68 P C -0.365 176.953 177.300 0.031 0.000 1.720 68 P CA 0.671 63.779 63.100 0.013 0.000 1.003 68 P CB -0.345 31.364 31.700 0.015 0.000 1.968 69 E N 0.641 120.879 120.200 0.063 0.000 3.626 69 E HA -0.419 3.931 4.350 0.000 0.000 0.491 69 E C 1.623 178.316 176.600 0.155 0.000 1.665 69 E CA 2.203 58.722 56.400 0.199 0.000 1.182 69 E CB -1.830 27.983 29.700 0.187 0.000 1.106 69 E HN 0.453 nan 8.360 nan 0.000 0.367 70 D N 1.779 122.259 120.400 0.134 0.000 2.242 70 D HA -0.323 4.317 4.640 0.000 0.000 0.190 70 D C 1.612 177.966 176.300 0.090 0.000 1.012 70 D CA 2.405 56.469 54.000 0.107 0.000 0.875 70 D CB -0.478 40.367 40.800 0.076 0.000 0.922 70 D HN 0.285 nan 8.370 nan 0.000 0.448 71 R N 0.953 121.501 120.500 0.079 0.000 2.185 71 R HA -0.131 4.209 4.340 0.000 0.000 0.247 71 R C 2.624 178.980 176.300 0.093 0.000 1.159 71 R CA 1.239 57.418 56.100 0.132 0.000 0.988 71 R CB -1.591 28.804 30.300 0.159 0.000 0.871 71 R HN 0.539 nan 8.270 nan 0.000 0.458 72 V N 1.326 121.234 119.914 -0.010 0.000 2.232 72 V HA -0.420 3.700 4.120 0.000 0.000 0.251 72 V C 1.888 177.956 176.094 -0.043 0.000 1.048 72 V CA 2.189 64.439 62.300 -0.084 0.000 1.029 72 V CB -1.094 30.708 31.823 -0.036 0.000 0.658 72 V HN 0.189 nan 8.190 nan 0.000 0.464 73 N N 1.861 120.578 118.700 0.029 0.000 2.204 73 N HA -0.331 4.409 4.740 0.000 0.000 0.192 73 N C 1.370 176.872 175.510 -0.013 0.000 0.938 73 N CA 2.765 55.828 53.050 0.023 0.000 0.904 73 N CB -1.237 37.280 38.487 0.049 0.000 1.069 73 N HN 0.818 nan 8.380 nan 0.000 0.711 74 D N 0.933 121.355 120.400 0.037 0.000 2.097 74 D HA -0.069 4.571 4.640 0.000 0.000 0.195 74 D C 2.160 178.302 176.300 -0.263 0.000 0.989 74 D CA 0.479 54.530 54.000 0.085 0.000 0.827 74 D CB -0.527 40.506 40.800 0.389 0.000 0.966 74 D HN 0.201 nan 8.370 nan 0.000 0.456 75 L N 0.336 121.062 121.223 -0.829 0.000 2.079 75 L HA -0.201 4.139 4.340 0.000 0.000 0.210 75 L C 2.237 178.762 176.870 -0.575 0.000 1.081 75 L CA 1.081 55.022 54.840 -1.498 0.000 0.752 75 L CB -0.266 41.070 42.059 -1.204 0.000 0.896 75 L HN 0.072 nan 8.230 nan 0.000 0.433 76 A N 0.105 122.732 122.820 -0.322 0.000 1.873 76 A HA -0.301 4.019 4.320 0.000 0.000 0.218 76 A C 2.276 179.786 177.584 -0.123 0.000 1.193 76 A CA 2.064 54.003 52.037 -0.164 0.000 0.629 76 A CB -0.615 18.333 19.000 -0.086 0.000 0.826 76 A HN 0.417 nan 8.150 nan 0.000 0.447 77 R N -1.046 119.397 120.500 -0.096 0.000 2.083 77 R HA -0.188 4.152 4.340 0.000 0.000 0.237 77 R C 2.271 178.537 176.300 -0.058 0.000 1.137 77 R CA 1.625 57.696 56.100 -0.048 0.000 0.951 77 R CB -0.319 29.976 30.300 -0.007 0.000 0.851 77 R HN 0.636 nan 8.270 nan 0.000 0.434 78 E N 0.761 120.901 120.200 -0.099 0.000 2.147 78 E HA -0.220 4.130 4.350 0.000 0.000 0.199 78 E C 1.680 178.239 176.600 -0.069 0.000 1.005 78 E CA 1.711 58.070 56.400 -0.068 0.000 0.810 78 E CB -0.123 29.491 29.700 -0.143 0.000 0.736 78 E HN 0.395 nan 8.360 nan 0.000 0.460 79 L N -1.337 119.825 121.223 -0.102 0.000 2.062 79 L HA 0.121 4.461 4.340 0.000 0.000 0.202 79 L C 2.426 179.269 176.870 -0.045 0.000 1.079 79 L CA 1.058 55.857 54.840 -0.069 0.000 0.755 79 L CB -0.867 41.145 42.059 -0.078 0.000 0.913 79 L HN -0.174 nan 8.230 nan 0.000 0.445 80 R N 1.067 121.540 120.500 -0.045 0.000 2.198 80 R HA -0.189 4.151 4.340 0.000 0.000 0.258 80 R C 2.047 178.332 176.300 -0.025 0.000 1.173 80 R CA 1.954 58.035 56.100 -0.032 0.000 0.991 80 R CB -1.328 28.955 30.300 -0.028 0.000 0.879 80 R HN 0.362 nan 8.270 nan 0.000 0.460 81 I N 1.018 121.574 120.570 -0.024 0.000 2.917 81 I HA -0.371 3.799 4.170 0.000 0.000 0.186 81 I C 1.094 177.201 176.117 -0.016 0.000 0.886 81 I CA 1.161 62.453 61.300 -0.015 0.000 1.216 81 I CB -0.459 37.535 38.000 -0.010 0.000 0.936 81 I HN 0.149 nan 8.210 nan 0.000 0.355 82 R N 2.373 122.863 120.500 -0.016 0.000 4.227 82 R HA -0.185 4.155 4.340 0.000 0.000 0.139 82 R C 0.485 176.773 176.300 -0.019 0.000 0.878 82 R CA 1.096 57.187 56.100 -0.016 0.000 0.934 82 R CB -2.099 28.191 30.300 -0.017 0.000 1.182 82 R HN 0.705 nan 8.270 nan 0.000 0.458 83 D N -0.270 120.119 120.400 -0.018 0.000 3.508 83 D HA -0.434 4.206 4.640 0.000 0.000 0.499 83 D C 0.975 177.260 176.300 -0.024 0.000 0.539 83 D CA 2.054 56.042 54.000 -0.020 0.000 1.378 83 D CB -0.783 40.007 40.800 -0.017 0.000 0.364 83 D HN 0.302 nan 8.370 nan 0.000 0.248 84 N N 0.369 119.055 118.700 -0.024 0.000 2.313 84 N HA -0.154 4.586 4.740 0.000 0.000 0.196 84 N C 0.133 175.624 175.510 -0.032 0.000 0.995 84 N CA 1.331 54.365 53.050 -0.027 0.000 0.899 84 N CB -0.520 37.952 38.487 -0.025 0.000 0.977 84 N HN 0.385 nan 8.380 nan 0.000 0.451 85 V N 3.367 123.263 119.914 -0.030 0.000 2.459 85 V HA -0.056 4.064 4.120 0.000 0.000 0.255 85 V C 1.575 177.642 176.094 -0.046 0.000 1.015 85 V CA 0.204 62.483 62.300 -0.034 0.000 1.163 85 V CB 0.012 31.817 31.823 -0.029 0.000 1.109 85 V HN 0.112 nan 8.190 nan 0.000 0.473 86 R N 2.826 123.287 120.500 -0.065 0.000 2.092 86 R HA 0.109 4.449 4.340 0.000 0.000 0.231 86 R C 0.726 176.979 176.300 -0.078 0.000 1.119 86 R CA 0.932 56.985 56.100 -0.079 0.000 0.970 86 R CB -0.039 30.195 30.300 -0.111 0.000 0.864 86 R HN 0.484 nan 8.270 nan 0.000 0.440 87 R N -0.656 119.796 120.500 -0.079 0.000 2.584 87 R HA 0.369 4.709 4.340 0.000 0.000 0.276 87 R C -1.464 174.816 176.300 -0.034 0.000 1.046 87 R CA -0.710 55.359 56.100 -0.053 0.000 0.906 87 R CB 2.419 32.688 30.300 -0.053 0.000 1.215 87 R HN -0.186 nan 8.270 nan 0.000 0.449 88 V N 4.388 124.294 119.914 -0.015 0.000 2.398 88 V HA 0.423 4.543 4.120 0.000 0.000 0.282 88 V C -1.016 175.086 176.094 0.013 0.000 1.014 88 V CA -0.573 61.723 62.300 -0.006 0.000 0.838 88 V CB 1.536 33.347 31.823 -0.019 0.000 1.018 88 V HN 0.706 nan 8.190 nan 0.000 0.432 89 M N 7.466 127.086 119.600 0.033 0.000 2.151 89 M HA 0.676 5.156 4.480 0.000 0.000 0.290 89 M C -1.812 174.535 176.300 0.079 0.000 0.965 89 M CA -0.275 55.059 55.300 0.057 0.000 0.930 89 M CB 1.773 34.415 32.600 0.070 0.000 1.560 89 M HN 0.322 nan 8.290 nan 0.000 0.438 90 V N 6.151 126.118 119.914 0.089 0.000 2.581 90 V HA 0.933 5.053 4.120 0.000 0.000 0.303 90 V C -1.497 174.694 176.094 0.162 0.000 1.041 90 V CA -0.404 61.978 62.300 0.136 0.000 0.907 90 V CB 2.026 33.946 31.823 0.162 0.000 0.994 90 V HN 0.771 nan 8.190 nan 0.000 0.442 91 V N 6.401 126.431 119.914 0.193 0.000 2.686 91 V HA 0.458 4.578 4.120 0.000 0.000 0.306 91 V C -0.144 175.999 176.094 0.082 0.000 1.065 91 V CA -1.202 61.169 62.300 0.118 0.000 0.894 91 V CB 2.042 33.926 31.823 0.102 0.000 1.004 91 V HN 0.934 nan 8.190 nan 0.000 0.424 92 K N 1.733 122.045 120.400 -0.146 0.000 2.518 92 K HA 0.209 4.529 4.320 0.000 0.000 0.276 92 K C 0.101 176.662 176.600 -0.065 0.000 0.974 92 K CA 0.121 56.197 56.287 -0.353 0.000 0.986 92 K CB 0.252 32.513 32.500 -0.398 0.000 0.901 92 K HN 0.701 nan 8.250 nan 0.000 0.497 93 S N 3.088 118.791 115.700 0.004 0.000 2.411 93 S HA 0.186 4.656 4.470 0.000 0.000 0.294 93 S C -0.730 173.900 174.600 0.051 0.000 1.115 93 S CA -0.936 57.313 58.200 0.082 0.000 1.071 93 S CB 0.798 64.092 63.200 0.157 0.000 0.967 93 S HN 0.444 nan 8.310 nan 0.000 0.488 94 Q N 1.175 121.003 119.800 0.046 0.000 2.590 94 Q HA 0.703 5.043 4.340 0.000 0.000 0.295 94 Q C -0.862 175.162 176.000 0.040 0.000 0.973 94 Q CA -1.001 54.823 55.803 0.036 0.000 0.768 94 Q CB 0.881 29.628 28.738 0.015 0.000 1.479 94 Q HN 0.405 nan 8.270 nan 0.000 0.419 95 E N -1.917 118.308 120.200 0.042 0.000 2.694 95 E HA 0.187 4.537 4.350 0.000 0.000 0.142 95 E C -2.291 174.345 176.600 0.059 0.000 0.861 95 E CA -0.662 55.762 56.400 0.040 0.000 1.387 95 E CB -1.062 28.654 29.700 0.028 0.000 0.989 95 E HN 0.573 nan 8.360 nan 0.000 0.462 96 P HA 0.735 nan 4.420 nan 0.000 0.304 96 P C -1.301 176.142 177.300 0.239 0.000 1.360 96 P CA -0.633 62.532 63.100 0.108 0.000 0.869 96 P CB 0.622 32.368 31.700 0.078 0.000 0.988 97 F N 1.824 121.765 119.950 -0.014 0.000 3.484 97 F HA 0.139 4.666 4.527 0.000 0.000 0.332 97 F C -1.720 174.070 175.800 -0.017 0.000 0.972 97 F CA -0.585 57.407 58.000 -0.015 0.000 1.503 97 F CB 0.268 39.259 39.000 -0.015 0.000 1.805 97 F HN 0.235 nan 8.300 nan 0.000 0.848 98 L N 5.401 126.354 121.223 -0.450 0.000 2.268 98 L HA 0.812 5.152 4.340 0.000 0.000 0.289 98 L C -0.010 176.607 176.870 -0.421 0.000 1.064 98 L CA -0.126 54.532 54.840 -0.304 0.000 0.824 98 L CB 0.572 42.505 42.059 -0.210 0.000 1.202 98 L HN 0.687 nan 8.230 nan 0.000 0.433 99 A N 3.907 126.610 122.820 -0.195 0.000 2.294 99 A HA 0.340 4.660 4.320 0.000 0.000 0.330 99 A C 0.341 177.888 177.584 -0.061 0.000 1.133 99 A CA -0.560 51.424 52.037 -0.089 0.000 0.836 99 A CB 0.715 19.781 19.000 0.110 0.000 1.190 99 A HN 0.830 nan 8.150 nan 0.000 0.492 100 N N -1.033 117.641 118.700 -0.042 0.000 2.608 100 N HA -0.134 4.606 4.740 0.000 0.000 0.273 100 N C -0.190 175.287 175.510 -0.054 0.000 1.133 100 N CA 0.871 53.900 53.050 -0.035 0.000 0.726 100 N CB -0.950 37.526 38.487 -0.019 0.000 0.890 100 N HN 1.262 nan 8.380 nan 0.000 0.548 101 A N 0.000 122.778 122.820 -0.069 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 51.992 52.037 -0.075 0.000 0.836 101 A CB 0.000 18.934 19.000 -0.111 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486