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 2vub_1_F DATA FIRST_RESID 1 DATA SEQUENCE MQFKVYTYKR ESRYRLFVDV QSDIIDTPGR RMVIPLASAR LLSDKVSREL DATA SEQUENCE YPVVHIGDES WRMMTTDMAS VPVSVIGEEV ADLSHRENDI KNAINLMFWG DATA SEQUENCE I 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 0.000 176.360 176.300 0.100 0.000 1.140 1 M CA 0.000 55.388 55.300 0.146 0.000 0.988 1 M CB 0.000 32.688 32.600 0.147 0.000 1.302 2 Q N 1.540 121.309 119.800 -0.052 0.000 2.315 2 Q HA 0.121 4.461 4.340 -0.000 0.000 0.289 2 Q C -0.539 175.323 176.000 -0.230 0.000 1.044 2 Q CA 1.130 56.760 55.803 -0.288 0.000 0.920 2 Q CB 0.254 28.672 28.738 -0.533 0.000 1.214 2 Q HN 0.591 nan 8.270 nan 0.000 0.392 3 F N 0.386 120.365 119.950 0.048 0.000 2.794 3 F HA -0.256 4.271 4.527 -0.000 0.000 0.335 3 F C -0.121 175.652 175.800 -0.044 0.000 0.653 3 F CA 0.941 58.943 58.000 0.004 0.000 1.266 3 F CB -1.575 37.425 39.000 -0.001 0.000 1.666 3 F HN 0.452 nan 8.300 nan 0.000 0.314 4 K N 0.382 120.812 120.400 0.050 0.000 2.118 4 K HA 0.681 5.001 4.320 -0.000 0.000 0.267 4 K C -0.380 176.006 176.600 -0.356 0.000 0.991 4 K CA -0.537 55.628 56.287 -0.204 0.000 0.916 4 K CB 1.870 34.154 32.500 -0.359 0.000 1.041 4 K HN 0.021 nan 8.250 nan 0.000 0.455 5 V N 4.505 124.128 119.914 -0.485 0.000 2.435 5 V HA 0.561 4.681 4.120 -0.000 0.000 0.290 5 V C -1.570 174.109 176.094 -0.692 0.000 1.030 5 V CA -0.254 61.773 62.300 -0.453 0.000 0.881 5 V CB 0.382 32.011 31.823 -0.324 0.000 0.983 5 V HN 0.654 nan 8.190 nan 0.000 0.445 6 Y N 2.657 122.617 120.300 -0.566 0.000 2.602 6 Y HA 0.691 5.241 4.550 -0.000 0.000 0.342 6 Y C 0.774 176.190 175.900 -0.806 0.000 1.029 6 Y CA -0.476 57.261 58.100 -0.604 0.000 1.080 6 Y CB 2.099 40.248 38.460 -0.520 0.000 1.284 6 Y HN 0.789 nan 8.280 nan 0.000 0.485 7 T N -2.093 112.333 114.554 -0.214 0.000 2.899 7 T HA 0.339 4.689 4.350 -0.000 0.000 0.284 7 T C -1.174 173.610 174.700 0.141 0.000 1.004 7 T CA -0.488 61.559 62.100 -0.088 0.000 1.043 7 T CB 0.904 69.777 68.868 0.010 0.000 1.013 7 T HN 0.483 nan 8.240 nan 0.000 0.518 8 Y N 0.492 120.908 120.300 0.193 0.000 2.330 8 Y HA 0.410 4.960 4.550 -0.000 0.000 0.336 8 Y C 1.010 177.023 175.900 0.188 0.000 1.036 8 Y CA -1.146 57.193 58.100 0.397 0.000 1.125 8 Y CB 1.593 40.303 38.460 0.417 0.000 1.194 8 Y HN 0.744 nan 8.280 nan 0.000 0.469 9 K N 4.774 125.085 120.400 -0.149 0.000 2.437 9 K HA 0.211 4.531 4.320 -0.000 0.000 0.198 9 K C 0.312 176.768 176.600 -0.240 0.000 1.024 9 K CA 0.144 56.345 56.287 -0.143 0.000 1.148 9 K CB 0.438 32.871 32.500 -0.112 0.000 0.860 9 K HN 0.533 nan 8.250 nan 0.000 0.515 10 R N 0.443 120.675 120.500 -0.448 0.000 2.960 10 R HA 0.206 4.546 4.340 -0.000 0.000 0.249 10 R C -0.759 175.608 176.300 0.110 0.000 1.192 10 R CA -0.851 55.104 56.100 -0.242 0.000 1.035 10 R CB 1.172 31.232 30.300 -0.400 0.000 1.234 10 R HN -0.097 nan 8.270 nan 0.000 0.493 11 E N 0.705 120.984 120.200 0.132 0.000 2.217 11 E HA 0.144 4.494 4.350 -0.000 0.000 0.279 11 E C -1.330 175.407 176.600 0.229 0.000 1.068 11 E CA 0.320 56.810 56.400 0.149 0.000 0.882 11 E CB 0.696 30.443 29.700 0.079 0.000 1.039 11 E HN 0.415 nan 8.360 nan 0.000 0.418 12 S N 2.910 118.734 115.700 0.206 0.000 2.570 12 S HA 0.412 4.882 4.470 -0.000 0.000 0.270 12 S C -0.035 174.547 174.600 -0.030 0.000 1.149 12 S CA -0.817 57.439 58.200 0.094 0.000 0.837 12 S CB 0.805 64.026 63.200 0.035 0.000 1.124 12 S HN 0.506 nan 8.310 nan 0.000 0.465 13 R N 0.742 121.110 120.500 -0.220 0.000 2.280 13 R HA 0.198 4.538 4.340 -0.000 0.000 0.207 13 R C -0.528 175.512 176.300 -0.433 0.000 1.043 13 R CA 1.004 56.871 56.100 -0.388 0.000 1.006 13 R CB -0.396 29.525 30.300 -0.632 0.000 0.885 13 R HN 0.459 nan 8.270 nan 0.000 0.467 14 Y N 0.055 120.353 120.300 -0.003 0.000 2.429 14 Y HA 0.351 4.901 4.550 -0.000 0.000 0.342 14 Y C 1.159 177.085 175.900 0.044 0.000 1.004 14 Y CA -1.578 56.530 58.100 0.013 0.000 1.075 14 Y CB 1.387 39.823 38.460 -0.040 0.000 1.214 14 Y HN -0.118 nan 8.280 nan 0.000 0.455 15 R N 0.357 120.998 120.500 0.234 0.000 2.282 15 R HA 0.391 4.731 4.340 -0.000 0.000 0.195 15 R C -0.810 175.527 176.300 0.062 0.000 0.909 15 R CA 0.159 56.358 56.100 0.166 0.000 1.039 15 R CB 0.470 30.857 30.300 0.145 0.000 1.015 15 R HN 0.341 nan 8.270 nan 0.000 0.513 16 L N 1.214 122.413 121.223 -0.039 0.000 2.409 16 L HA 0.544 4.884 4.340 -0.000 0.000 0.262 16 L C -1.151 175.638 176.870 -0.135 0.000 0.992 16 L CA -1.187 53.500 54.840 -0.255 0.000 0.817 16 L CB 2.139 43.851 42.059 -0.577 0.000 1.350 16 L HN 0.171 nan 8.230 nan 0.000 0.411 17 F N 0.833 120.720 119.950 -0.105 0.000 2.654 17 F HA 0.778 5.305 4.527 -0.000 0.000 0.308 17 F C -1.272 174.517 175.800 -0.018 0.000 1.108 17 F CA -1.332 56.615 58.000 -0.089 0.000 0.957 17 F CB 1.369 40.331 39.000 -0.064 0.000 1.309 17 F HN 0.187 nan 8.300 nan 0.000 0.446 18 V N 2.148 122.190 119.914 0.213 0.000 2.398 18 V HA 0.369 4.489 4.120 -0.000 0.000 0.286 18 V C -0.913 175.340 176.094 0.265 0.000 1.026 18 V CA -0.298 62.098 62.300 0.160 0.000 0.868 18 V CB 1.181 33.050 31.823 0.077 0.000 0.982 18 V HN 0.888 nan 8.190 nan 0.000 0.443 19 D N 4.655 125.233 120.400 0.296 0.000 2.343 19 D HA 0.138 4.778 4.640 -0.000 0.000 0.255 19 D C 0.633 176.965 176.300 0.054 0.000 1.187 19 D CA 0.261 54.404 54.000 0.238 0.000 0.875 19 D CB 1.738 42.742 40.800 0.340 0.000 1.136 19 D HN 0.510 nan 8.370 nan 0.000 0.469 20 V N 1.466 121.384 119.914 0.005 0.000 3.380 20 V HA 0.260 4.380 4.120 -0.000 0.000 0.307 20 V C 0.601 176.615 176.094 -0.132 0.000 1.434 20 V CA -0.521 61.725 62.300 -0.090 0.000 1.075 20 V CB -0.601 31.233 31.823 0.019 0.000 0.954 20 V HN 0.493 nan 8.190 nan 0.000 0.444 21 Q N 1.391 121.134 119.800 -0.095 0.000 2.299 21 Q HA 0.431 4.771 4.340 -0.000 0.000 0.246 21 Q C 0.457 176.383 176.000 -0.123 0.000 0.935 21 Q CA 0.000 55.755 55.803 -0.081 0.000 0.887 21 Q CB 1.394 30.106 28.738 -0.043 0.000 1.223 21 Q HN 0.599 nan 8.270 nan 0.000 0.439 22 S N 1.916 117.562 115.700 -0.091 0.000 2.568 22 S HA -0.034 4.435 4.470 -0.000 0.000 0.282 22 S C 0.223 174.785 174.600 -0.062 0.000 1.338 22 S CA -0.309 57.841 58.200 -0.083 0.000 1.045 22 S CB 0.396 63.570 63.200 -0.043 0.000 0.873 22 S HN 0.718 nan 8.310 nan 0.000 0.516 23 D N 2.756 123.124 120.400 -0.054 0.000 2.347 23 D HA -0.003 4.637 4.640 -0.000 0.000 0.215 23 D C 1.463 177.755 176.300 -0.014 0.000 0.976 23 D CA 0.817 54.800 54.000 -0.027 0.000 0.884 23 D CB -0.143 40.649 40.800 -0.013 0.000 0.915 23 D HN 0.757 nan 8.370 nan 0.000 0.526 24 I N -2.721 117.840 120.570 -0.014 0.000 3.603 24 I HA 0.083 4.253 4.170 -0.000 0.000 0.297 24 I C 0.152 176.262 176.117 -0.011 0.000 1.269 24 I CA 0.152 61.447 61.300 -0.008 0.000 1.361 24 I CB 0.391 38.389 38.000 -0.004 0.000 1.063 24 I HN -0.303 nan 8.210 nan 0.000 0.448 25 I N 3.513 124.073 120.570 -0.017 0.000 2.306 25 I HA 0.331 4.501 4.170 -0.000 0.000 0.288 25 I C -0.713 175.393 176.117 -0.019 0.000 1.036 25 I CA -0.076 61.214 61.300 -0.018 0.000 1.221 25 I CB 0.354 38.341 38.000 -0.021 0.000 1.385 25 I HN 0.189 nan 8.210 nan 0.000 0.472 26 D N 5.313 125.704 120.400 -0.016 0.000 2.280 26 D HA 0.209 4.849 4.640 -0.000 0.000 0.236 26 D C 1.046 177.336 176.300 -0.017 0.000 1.082 26 D CA -0.179 53.811 54.000 -0.016 0.000 0.834 26 D CB 2.238 43.030 40.800 -0.013 0.000 1.100 26 D HN 0.414 nan 8.370 nan 0.000 0.486 27 T N 2.098 116.639 114.554 -0.020 0.000 2.777 27 T HA -0.041 4.309 4.350 -0.000 0.000 0.266 27 T C -0.297 174.392 174.700 -0.018 0.000 1.040 27 T CA 0.909 62.997 62.100 -0.020 0.000 1.141 27 T CB -0.272 68.582 68.868 -0.023 0.000 0.868 27 T HN 0.492 nan 8.240 nan 0.000 0.444 28 P HA 0.333 nan 4.420 nan 0.000 0.275 28 P C 1.311 178.596 177.300 -0.025 0.000 1.310 28 P CA 0.221 63.309 63.100 -0.021 0.000 0.904 28 P CB -0.014 31.675 31.700 -0.018 0.000 1.381 29 G N 0.532 109.317 108.800 -0.025 0.000 2.650 29 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.214 29 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.214 29 G C 0.825 175.704 174.900 -0.035 0.000 1.136 29 G CA -0.002 45.081 45.100 -0.029 0.000 0.789 29 G HN 0.267 nan 8.290 nan 0.000 0.536 30 R N -1.304 119.175 120.500 -0.035 0.000 2.855 30 R HA 0.712 5.052 4.340 -0.000 0.000 0.266 30 R C -1.036 175.239 176.300 -0.041 0.000 1.034 30 R CA -1.010 55.065 56.100 -0.041 0.000 0.944 30 R CB 1.444 31.723 30.300 -0.036 0.000 1.219 30 R HN -0.093 nan 8.270 nan 0.000 0.474 31 R N 1.002 121.473 120.500 -0.048 0.000 2.604 31 R HA 0.383 4.723 4.340 -0.000 0.000 0.281 31 R C -0.821 175.456 176.300 -0.040 0.000 1.020 31 R CA -1.023 55.055 56.100 -0.038 0.000 0.899 31 R CB 1.726 32.008 30.300 -0.031 0.000 1.205 31 R HN 0.445 nan 8.270 nan 0.000 0.450 32 M N 2.922 122.507 119.600 -0.024 0.000 2.184 32 M HA 0.216 4.696 4.480 -0.000 0.000 0.351 32 M C 0.260 176.558 176.300 -0.004 0.000 1.395 32 M CA -0.329 54.960 55.300 -0.018 0.000 1.117 32 M CB 0.517 33.115 32.600 -0.004 0.000 1.708 32 M HN 0.455 nan 8.290 nan 0.000 0.468 33 V N 2.678 122.574 119.914 -0.029 0.000 3.001 33 V HA 0.734 4.854 4.120 -0.000 0.000 0.314 33 V C -0.698 175.389 176.094 -0.013 0.000 1.099 33 V CA -0.937 61.367 62.300 0.007 0.000 0.989 33 V CB 2.696 34.461 31.823 -0.096 0.000 1.040 33 V HN 0.705 nan 8.190 nan 0.000 0.434 34 I N 4.201 124.793 120.570 0.037 0.000 2.410 34 I HA 0.468 4.638 4.170 -0.000 0.000 0.286 34 I C -2.426 173.667 176.117 -0.040 0.000 1.009 34 I CA -2.121 59.167 61.300 -0.020 0.000 1.111 34 I CB 2.758 40.754 38.000 -0.006 0.000 1.262 34 I HN 0.547 nan 8.210 nan 0.000 0.443 35 P HA 0.202 nan 4.420 nan 0.000 0.271 35 P C -0.993 176.091 177.300 -0.360 0.000 1.218 35 P CA -0.149 62.734 63.100 -0.362 0.000 0.780 35 P CB 1.194 32.361 31.700 -0.889 0.000 0.901 36 L N 1.565 122.624 121.223 -0.273 0.000 2.331 36 L HA 0.732 5.072 4.340 -0.000 0.000 0.275 36 L C 0.483 177.392 176.870 0.065 0.000 1.022 36 L CA -0.820 53.954 54.840 -0.109 0.000 0.812 36 L CB 1.688 43.627 42.059 -0.200 0.000 1.257 36 L HN 0.427 nan 8.230 nan 0.000 0.435 37 A N 1.362 124.339 122.820 0.261 0.000 2.454 37 A HA 0.560 4.880 4.320 -0.000 0.000 0.302 37 A C -0.446 177.372 177.584 0.390 0.000 1.079 37 A CA -0.510 51.760 52.037 0.389 0.000 0.731 37 A CB 1.853 21.023 19.000 0.284 0.000 1.299 37 A HN 0.576 nan 8.150 nan 0.000 0.413 38 S N 0.845 116.677 115.700 0.221 0.000 2.544 38 S HA 0.301 4.770 4.470 -0.000 0.000 0.290 38 S C 1.479 176.022 174.600 -0.095 0.000 1.276 38 S CA 0.165 58.276 58.200 -0.149 0.000 1.075 38 S CB 0.399 63.476 63.200 -0.204 0.000 0.849 38 S HN 1.753 nan 8.310 nan 0.000 0.494 39 A N 5.840 128.565 122.820 -0.159 0.000 2.024 39 A HA -0.119 4.200 4.320 -0.000 0.000 0.220 39 A C 2.149 179.681 177.584 -0.087 0.000 1.164 39 A CA 1.567 53.548 52.037 -0.094 0.000 0.643 39 A CB -0.411 18.519 19.000 -0.116 0.000 0.806 39 A HN 0.941 nan 8.150 nan 0.000 0.451 40 R N -1.087 119.345 120.500 -0.113 0.000 2.189 40 R HA -0.012 4.328 4.340 -0.000 0.000 0.223 40 R C 1.235 177.499 176.300 -0.060 0.000 1.092 40 R CA 0.786 56.835 56.100 -0.085 0.000 0.989 40 R CB -0.303 29.938 30.300 -0.098 0.000 0.876 40 R HN 0.391 nan 8.270 nan 0.000 0.457 41 L N -0.176 121.017 121.223 -0.051 0.000 2.478 41 L HA 0.044 4.384 4.340 -0.000 0.000 0.223 41 L C -0.095 176.751 176.870 -0.040 0.000 1.140 41 L CA 1.138 55.958 54.840 -0.032 0.000 0.842 41 L CB -0.218 41.839 42.059 -0.003 0.000 0.953 41 L HN 0.011 nan 8.230 nan 0.000 0.452 42 L N -1.822 119.370 121.223 -0.051 0.000 2.365 42 L HA 0.442 4.782 4.340 -0.000 0.000 0.273 42 L C 0.541 177.376 176.870 -0.058 0.000 1.000 42 L CA -0.240 54.557 54.840 -0.071 0.000 0.819 42 L CB 1.779 43.775 42.059 -0.106 0.000 1.284 42 L HN -0.049 nan 8.230 nan 0.000 0.418 43 S N -0.487 115.179 115.700 -0.055 0.000 2.624 43 S HA 0.181 4.651 4.470 -0.000 0.000 0.263 43 S C 0.405 174.985 174.600 -0.032 0.000 1.287 43 S CA -0.440 57.736 58.200 -0.039 0.000 0.990 43 S CB 0.651 63.830 63.200 -0.034 0.000 0.950 43 S HN 0.669 nan 8.310 nan 0.000 0.561 44 D N 0.175 120.563 120.400 -0.020 0.000 2.350 44 D HA 0.020 4.660 4.640 -0.000 0.000 0.216 44 D C 1.435 177.733 176.300 -0.003 0.000 0.968 44 D CA 0.782 54.777 54.000 -0.008 0.000 0.894 44 D CB -0.056 40.741 40.800 -0.004 0.000 0.909 44 D HN 0.555 nan 8.370 nan 0.000 0.520 45 K N 0.094 120.489 120.400 -0.009 0.000 2.439 45 K HA 0.033 4.353 4.320 -0.000 0.000 0.197 45 K C -0.065 176.535 176.600 0.001 0.000 1.041 45 K CA 0.190 56.475 56.287 -0.004 0.000 0.970 45 K CB 0.490 32.985 32.500 -0.009 0.000 0.773 45 K HN 0.046 nan 8.250 nan 0.000 0.479 46 V N 2.029 121.936 119.914 -0.011 0.000 2.455 46 V HA -0.016 4.104 4.120 -0.000 0.000 0.273 46 V C 0.472 176.610 176.094 0.073 0.000 1.045 46 V CA -0.451 61.844 62.300 -0.009 0.000 0.976 46 V CB 1.260 33.011 31.823 -0.121 0.000 0.993 46 V HN 0.150 nan 8.190 nan 0.000 0.475 47 S N 4.688 120.471 115.700 0.138 0.000 2.784 47 S HA -0.021 4.449 4.470 -0.000 0.000 0.322 47 S C 1.306 176.011 174.600 0.176 0.000 1.234 47 S CA 0.118 58.405 58.200 0.145 0.000 1.064 47 S CB -0.042 63.237 63.200 0.132 0.000 0.787 47 S HN 0.709 nan 8.310 nan 0.000 0.506 48 R N 2.803 123.359 120.500 0.095 0.000 2.299 48 R HA 0.059 4.399 4.340 -0.000 0.000 0.197 48 R C 1.802 178.124 176.300 0.037 0.000 0.971 48 R CA 0.517 56.664 56.100 0.079 0.000 1.030 48 R CB 0.125 30.457 30.300 0.053 0.000 0.932 48 R HN 0.653 nan 8.270 nan 0.000 0.477 49 E N 0.620 120.828 120.200 0.014 0.000 2.046 49 E HA -0.157 4.193 4.350 -0.000 0.000 0.190 49 E C 1.748 178.294 176.600 -0.090 0.000 0.982 49 E CA 0.888 57.273 56.400 -0.026 0.000 0.800 49 E CB -0.066 29.620 29.700 -0.023 0.000 0.756 49 E HN 0.158 nan 8.360 nan 0.000 0.449 50 L N -0.333 120.799 121.223 -0.152 0.000 2.209 50 L HA -0.028 4.312 4.340 -0.000 0.000 0.207 50 L C 0.283 176.778 176.870 -0.625 0.000 1.094 50 L CA 1.170 55.763 54.840 -0.411 0.000 0.790 50 L CB 0.066 41.812 42.059 -0.522 0.000 0.932 50 L HN -0.018 nan 8.230 nan 0.000 0.447 51 Y N 0.080 120.363 120.300 -0.029 0.000 2.837 51 Y HA 0.450 5.000 4.550 -0.000 0.000 0.356 51 Y C -2.198 173.696 175.900 -0.009 0.000 1.035 51 Y CA -3.239 54.848 58.100 -0.022 0.000 1.165 51 Y CB -0.217 38.232 38.460 -0.017 0.000 1.147 51 Y HN 0.040 nan 8.280 nan 0.000 0.628 52 P HA -0.020 nan 4.420 nan 0.000 0.267 52 P C -0.436 176.910 177.300 0.076 0.000 1.200 52 P CA 0.121 63.252 63.100 0.050 0.000 0.772 52 P CB 0.973 32.679 31.700 0.009 0.000 0.855 53 V N 3.919 123.874 119.914 0.069 0.000 2.398 53 V HA 0.383 4.503 4.120 -0.000 0.000 0.286 53 V C 0.465 176.615 176.094 0.092 0.000 1.026 53 V CA -0.379 61.967 62.300 0.078 0.000 0.868 53 V CB 1.387 33.248 31.823 0.063 0.000 0.982 53 V HN 0.376 nan 8.190 nan 0.000 0.443 54 V N 1.985 121.968 119.914 0.114 0.000 3.046 54 V HA 0.711 4.831 4.120 -0.000 0.000 0.316 54 V C -0.929 175.286 176.094 0.201 0.000 1.104 54 V CA -0.856 61.532 62.300 0.146 0.000 1.006 54 V CB 2.069 33.945 31.823 0.090 0.000 1.058 54 V HN 0.829 nan 8.190 nan 0.000 0.440 55 H N 1.225 120.405 119.070 0.183 0.000 2.495 55 H HA 0.808 5.364 4.556 -0.000 0.000 0.348 55 H C -0.859 174.608 175.328 0.232 0.000 1.113 55 H CA -0.428 55.751 56.048 0.218 0.000 1.195 55 H CB 1.823 31.666 29.762 0.136 0.000 1.521 55 H HN 0.742 nan 8.280 nan 0.000 0.509 56 I N 4.006 124.823 120.570 0.412 0.000 2.540 56 I HA 0.383 4.553 4.170 -0.000 0.000 0.280 56 I C 0.652 176.954 176.117 0.308 0.000 1.083 56 I CA -0.156 61.322 61.300 0.297 0.000 1.080 56 I CB 1.251 39.357 38.000 0.176 0.000 1.205 56 I HN 0.931 nan 8.210 nan 0.000 0.459 57 G N 5.329 114.256 108.800 0.212 0.000 2.527 57 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.262 57 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.262 57 G C 0.206 175.220 174.900 0.189 0.000 1.153 57 G CA 0.404 45.604 45.100 0.166 0.000 0.954 57 G HN 0.570 nan 8.290 nan 0.000 0.552 58 D N 1.645 122.140 120.400 0.158 0.000 2.407 58 D HA 0.161 4.801 4.640 -0.000 0.000 0.208 58 D C 0.674 177.045 176.300 0.118 0.000 1.083 58 D CA 0.291 54.380 54.000 0.147 0.000 0.844 58 D CB 0.876 41.721 40.800 0.074 0.000 0.967 58 D HN 0.600 nan 8.370 nan 0.000 0.506 59 E N 1.094 121.316 120.200 0.037 0.000 2.277 59 E HA 0.365 4.715 4.350 -0.000 0.000 0.274 59 E C -0.486 175.798 176.600 -0.528 0.000 1.022 59 E CA -0.201 56.042 56.400 -0.262 0.000 0.853 59 E CB 1.657 31.101 29.700 -0.427 0.000 1.086 59 E HN -0.181 nan 8.360 nan 0.000 0.397 60 S N 1.497 116.756 115.700 -0.734 0.000 2.489 60 S HA 0.455 4.925 4.470 -0.000 0.000 0.291 60 S C -1.242 172.992 174.600 -0.611 0.000 1.151 60 S CA -0.698 57.063 58.200 -0.732 0.000 1.082 60 S CB 0.467 63.358 63.200 -0.515 0.000 1.019 60 S HN 0.314 nan 8.310 nan 0.000 0.492 61 W N 1.267 122.462 121.300 -0.175 0.000 2.936 61 W HA 0.575 5.235 4.660 -0.000 0.000 0.338 61 W C 0.093 176.581 176.519 -0.051 0.000 1.121 61 W CA -0.914 56.382 57.345 -0.082 0.000 1.209 61 W CB 1.086 30.511 29.460 -0.058 0.000 1.420 61 W HN 0.314 nan 8.180 nan 0.000 0.516 62 R N 1.869 122.502 120.500 0.221 0.000 2.460 62 R HA 0.564 4.904 4.340 -0.000 0.000 0.303 62 R C -0.425 175.960 176.300 0.141 0.000 0.968 62 R CA -0.930 55.257 56.100 0.145 0.000 0.889 62 R CB 1.306 31.662 30.300 0.094 0.000 1.123 62 R HN 0.495 nan 8.270 nan 0.000 0.455 63 M N 4.001 123.675 119.600 0.124 0.000 2.108 63 M HA 0.221 4.701 4.480 -0.000 0.000 0.347 63 M C -0.179 176.204 176.300 0.139 0.000 1.326 63 M CA -0.129 55.217 55.300 0.076 0.000 1.126 63 M CB 1.084 33.709 32.600 0.041 0.000 1.606 63 M HN 0.276 nan 8.290 nan 0.000 0.462 64 M N 3.399 123.036 119.600 0.063 0.000 3.436 64 M HA 0.096 4.576 4.480 -0.000 0.000 0.240 64 M C 1.097 177.439 176.300 0.070 0.000 1.469 64 M CA 0.268 55.648 55.300 0.135 0.000 1.622 64 M CB -1.346 31.225 32.600 -0.048 0.000 1.098 64 M HN 0.630 nan 8.290 nan 0.000 0.568 65 T N 0.289 114.855 114.554 0.020 0.000 2.685 65 T HA -0.161 4.189 4.350 -0.000 0.000 0.268 65 T C 1.763 176.385 174.700 -0.129 0.000 1.034 65 T CA 2.434 64.452 62.100 -0.138 0.000 1.149 65 T CB -0.330 68.343 68.868 -0.325 0.000 0.860 65 T HN 0.706 nan 8.240 nan 0.000 0.449 66 T N -0.389 114.134 114.554 -0.051 0.000 3.163 66 T HA 0.011 4.361 4.350 -0.000 0.000 0.260 66 T C 0.587 175.284 174.700 -0.005 0.000 1.156 66 T CA 0.733 62.810 62.100 -0.039 0.000 1.072 66 T CB -0.246 68.653 68.868 0.052 0.000 0.937 66 T HN 0.248 nan 8.240 nan 0.000 0.528 67 D N 0.488 120.891 120.400 0.005 0.000 2.463 67 D HA 0.300 4.939 4.640 -0.000 0.000 0.224 67 D C 0.290 176.569 176.300 -0.035 0.000 1.174 67 D CA -0.242 53.760 54.000 0.003 0.000 0.829 67 D CB 0.023 40.839 40.800 0.026 0.000 0.993 67 D HN 0.438 nan 8.370 nan 0.000 0.497 68 M N 1.430 121.003 119.600 -0.045 0.000 2.250 68 M HA 0.255 4.735 4.480 -0.000 0.000 0.337 68 M C -0.598 175.686 176.300 -0.028 0.000 1.161 68 M CA 0.464 55.739 55.300 -0.040 0.000 1.088 68 M CB 0.403 32.990 32.600 -0.022 0.000 1.639 68 M HN 0.123 nan 8.290 nan 0.000 0.447 69 A N 3.375 126.169 122.820 -0.044 0.000 2.606 69 A HA 0.541 4.861 4.320 -0.000 0.000 0.293 69 A C -1.129 176.422 177.584 -0.055 0.000 1.082 69 A CA -0.672 51.340 52.037 -0.041 0.000 0.685 69 A CB 1.646 20.616 19.000 -0.050 0.000 1.284 69 A HN 0.724 nan 8.150 nan 0.000 0.408 70 S N 0.246 115.923 115.700 -0.039 0.000 2.465 70 S HA 0.574 5.044 4.470 -0.000 0.000 0.279 70 S C -0.715 173.852 174.600 -0.055 0.000 1.201 70 S CA -0.273 57.901 58.200 -0.043 0.000 1.053 70 S CB 0.093 63.278 63.200 -0.025 0.000 0.953 70 S HN 1.039 nan 8.310 nan 0.000 0.488 71 V N 8.149 128.015 119.914 -0.080 0.000 2.656 71 V HA 0.542 4.662 4.120 -0.000 0.000 0.307 71 V C -2.162 173.888 176.094 -0.072 0.000 1.051 71 V CA -2.037 60.215 62.300 -0.081 0.000 0.893 71 V CB 2.265 33.986 31.823 -0.169 0.000 0.999 71 V HN 0.772 nan 8.190 nan 0.000 0.426 72 P HA 0.055 nan 4.420 nan 0.000 0.268 72 P C 1.064 178.322 177.300 -0.071 0.000 1.204 72 P CA 0.171 63.236 63.100 -0.059 0.000 0.768 72 P CB 1.107 32.774 31.700 -0.054 0.000 0.842 73 V N 1.364 121.239 119.914 -0.064 0.000 2.568 73 V HA -0.223 3.897 4.120 -0.000 0.000 0.253 73 V C 2.148 178.200 176.094 -0.071 0.000 1.072 73 V CA 2.187 64.443 62.300 -0.072 0.000 1.084 73 V CB -2.186 29.598 31.823 -0.065 0.000 0.676 73 V HN 0.615 nan 8.190 nan 0.000 0.469 74 S N -0.485 115.176 115.700 -0.065 0.000 2.474 74 S HA 0.014 4.484 4.470 -0.000 0.000 0.235 74 S C 1.701 176.253 174.600 -0.080 0.000 0.997 74 S CA 1.205 59.368 58.200 -0.063 0.000 0.949 74 S CB 0.163 63.330 63.200 -0.054 0.000 0.766 74 S HN 0.500 nan 8.310 nan 0.000 0.517 75 V N 0.758 120.608 119.914 -0.106 0.000 3.621 75 V HA 0.450 4.570 4.120 -0.000 0.000 0.285 75 V C 0.182 176.214 176.094 -0.103 0.000 1.346 75 V CA -0.347 61.851 62.300 -0.170 0.000 1.104 75 V CB -0.200 31.441 31.823 -0.304 0.000 0.913 75 V HN 0.481 nan 8.190 nan 0.000 0.432 76 I N 1.437 121.998 120.570 -0.016 0.000 2.396 76 I HA 0.329 4.499 4.170 -0.000 0.000 0.289 76 I C 1.342 177.479 176.117 0.033 0.000 1.056 76 I CA 0.461 61.827 61.300 0.110 0.000 1.365 76 I CB 0.846 38.819 38.000 -0.046 0.000 1.407 76 I HN 0.265 nan 8.210 nan 0.000 0.509 77 G N 5.409 114.272 108.800 0.105 0.000 2.624 77 G HA2 0.117 4.077 3.960 -0.000 0.000 0.217 77 G HA3 0.117 4.077 3.960 -0.000 0.000 0.217 77 G C -0.196 174.770 174.900 0.110 0.000 1.506 77 G CA -0.376 44.767 45.100 0.073 0.000 1.072 77 G HN 0.630 nan 8.290 nan 0.000 0.568 78 E N 0.019 120.279 120.200 0.100 0.000 2.383 78 E HA 0.106 4.456 4.350 -0.000 0.000 0.264 78 E C -0.220 176.465 176.600 0.141 0.000 1.050 78 E CA -0.163 56.305 56.400 0.113 0.000 0.896 78 E CB 0.608 30.338 29.700 0.050 0.000 0.982 78 E HN 0.374 nan 8.360 nan 0.000 0.424 79 E N 2.890 123.159 120.200 0.115 0.000 2.299 79 E HA 0.031 4.380 4.350 -0.000 0.000 0.272 79 E C 0.100 176.616 176.600 -0.141 0.000 1.043 79 E CA -0.259 56.068 56.400 -0.121 0.000 0.895 79 E CB 1.032 30.662 29.700 -0.117 0.000 1.011 79 E HN 0.351 nan 8.360 nan 0.000 0.432 80 V N 3.712 123.493 119.914 -0.220 0.000 2.949 80 V HA 0.261 4.381 4.120 -0.000 0.000 0.245 80 V C 0.371 176.382 176.094 -0.140 0.000 1.086 80 V CA 1.220 63.428 62.300 -0.154 0.000 1.097 80 V CB 0.482 32.203 31.823 -0.170 0.000 0.762 80 V HN 0.744 nan 8.190 nan 0.000 0.470 81 A N -1.156 121.549 122.820 -0.192 0.000 2.564 81 A HA 0.622 4.942 4.320 -0.000 0.000 0.291 81 A C -2.072 175.435 177.584 -0.128 0.000 1.102 81 A CA -0.416 51.550 52.037 -0.119 0.000 0.660 81 A CB 1.517 20.472 19.000 -0.076 0.000 1.283 81 A HN 0.066 nan 8.150 nan 0.000 0.430 82 D N 0.479 120.857 120.400 -0.037 0.000 2.629 82 D HA 0.529 5.169 4.640 -0.000 0.000 0.250 82 D C -0.778 175.576 176.300 0.091 0.000 1.126 82 D CA -0.195 53.810 54.000 0.008 0.000 0.852 82 D CB 1.525 42.340 40.800 0.025 0.000 1.335 82 D HN 0.390 nan 8.370 nan 0.000 0.518 83 L N 2.977 124.238 121.223 0.064 0.000 3.017 83 L HA 0.140 4.480 4.340 -0.000 0.000 0.255 83 L C 1.884 178.668 176.870 -0.143 0.000 1.247 83 L CA -0.216 54.604 54.840 -0.034 0.000 1.038 83 L CB 0.375 42.389 42.059 -0.074 0.000 1.380 83 L HN 0.248 nan 8.230 nan 0.000 0.548 84 S N 0.134 115.837 115.700 0.006 0.000 2.400 84 S HA -0.177 4.292 4.470 -0.000 0.000 0.232 84 S C 2.016 176.510 174.600 -0.177 0.000 1.025 84 S CA 1.496 59.630 58.200 -0.110 0.000 0.993 84 S CB -0.222 63.016 63.200 0.063 0.000 0.808 84 S HN 0.662 nan 8.310 nan 0.000 0.478 85 H N -0.074 118.916 119.070 -0.133 0.000 2.545 85 H HA 0.146 4.702 4.556 -0.000 0.000 0.282 85 H C 1.016 176.263 175.328 -0.135 0.000 1.020 85 H CA 0.676 56.657 56.048 -0.111 0.000 1.243 85 H CB -0.169 29.556 29.762 -0.061 0.000 1.377 85 H HN 0.197 nan 8.280 nan 0.000 0.581 86 R N 1.178 121.353 120.500 -0.542 0.000 2.468 86 R HA 0.056 4.396 4.340 -0.000 0.000 0.280 86 R C 1.754 177.817 176.300 -0.394 0.000 0.963 86 R CA 0.324 56.165 56.100 -0.431 0.000 1.083 86 R CB 0.056 30.088 30.300 -0.447 0.000 1.200 86 R HN 0.610 nan 8.270 nan 0.000 0.541 87 E N 1.638 121.513 120.200 -0.542 0.000 2.136 87 E HA -0.284 4.065 4.350 -0.000 0.000 0.202 87 E C 1.545 177.970 176.600 -0.291 0.000 1.019 87 E CA 1.593 57.573 56.400 -0.701 0.000 0.819 87 E CB -0.069 29.241 29.700 -0.649 0.000 0.739 87 E HN 0.326 nan 8.360 nan 0.000 0.458 88 N N -0.091 118.502 118.700 -0.178 0.000 2.120 88 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 88 N C 1.400 176.876 175.510 -0.058 0.000 1.024 88 N CA 1.537 54.539 53.050 -0.080 0.000 0.852 88 N CB -0.084 38.369 38.487 -0.056 0.000 1.003 88 N HN 0.204 nan 8.380 nan 0.000 0.424 89 D N 0.872 121.223 120.400 -0.081 0.000 2.117 89 D HA -0.041 4.599 4.640 -0.000 0.000 0.198 89 D C 2.099 178.375 176.300 -0.040 0.000 0.982 89 D CA 0.538 54.505 54.000 -0.055 0.000 0.828 89 D CB -0.140 40.622 40.800 -0.063 0.000 0.967 89 D HN 0.371 nan 8.370 nan 0.000 0.464 90 I N 0.749 121.290 120.570 -0.048 0.000 2.179 90 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 90 I C 2.337 178.495 176.117 0.068 0.000 1.088 90 I CA 1.042 62.356 61.300 0.022 0.000 1.357 90 I CB -0.136 37.918 38.000 0.089 0.000 1.051 90 I HN -0.064 nan 8.210 nan 0.000 0.409 91 K N 0.677 121.124 120.400 0.079 0.000 2.063 91 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 91 K C 1.888 178.533 176.600 0.076 0.000 1.048 91 K CA 1.819 58.173 56.287 0.112 0.000 0.928 91 K CB -0.203 32.361 32.500 0.106 0.000 0.713 91 K HN 0.239 nan 8.250 nan 0.000 0.442 92 N N 0.512 119.234 118.700 0.036 0.000 2.188 92 N HA -0.124 4.616 4.740 -0.000 0.000 0.184 92 N C 1.555 177.057 175.510 -0.014 0.000 1.018 92 N CA 1.299 54.362 53.050 0.021 0.000 0.858 92 N CB -0.227 38.263 38.487 0.005 0.000 0.989 92 N HN 0.196 nan 8.380 nan 0.000 0.426 93 A N 0.714 123.509 122.820 -0.041 0.000 1.877 93 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 93 A C 2.208 179.707 177.584 -0.141 0.000 1.186 93 A CA 1.105 53.075 52.037 -0.111 0.000 0.620 93 A CB -0.754 18.175 19.000 -0.118 0.000 0.822 93 A HN 0.231 nan 8.150 nan 0.000 0.443 94 I N -0.056 120.475 120.570 -0.065 0.000 2.179 94 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 94 I C 2.097 178.191 176.117 -0.039 0.000 1.088 94 I CA 1.181 62.451 61.300 -0.050 0.000 1.357 94 I CB -0.424 37.637 38.000 0.103 0.000 1.051 94 I HN 0.282 nan 8.210 nan 0.000 0.409 95 N N 0.639 119.371 118.700 0.053 0.000 2.223 95 N HA -0.153 4.587 4.740 -0.000 0.000 0.185 95 N C 1.773 177.278 175.510 -0.008 0.000 1.016 95 N CA 1.066 54.187 53.050 0.118 0.000 0.863 95 N CB -0.312 38.323 38.487 0.247 0.000 0.983 95 N HN 0.209 nan 8.380 nan 0.000 0.429 96 L N 0.895 122.080 121.223 -0.063 0.000 2.056 96 L HA 0.044 4.384 4.340 -0.000 0.000 0.207 96 L C 2.218 178.961 176.870 -0.211 0.000 1.078 96 L CA 1.355 56.140 54.840 -0.093 0.000 0.749 96 L CB -0.627 41.373 42.059 -0.098 0.000 0.901 96 L HN 0.121 nan 8.230 nan 0.000 0.433 97 M N -2.055 117.324 119.600 -0.368 0.000 2.159 97 M HA -0.224 4.256 4.480 -0.000 0.000 0.263 97 M C 1.696 177.580 176.300 -0.694 0.000 1.063 97 M CA 1.889 56.857 55.300 -0.553 0.000 1.110 97 M CB -0.083 32.072 32.600 -0.741 0.000 1.374 97 M HN 0.243 nan 8.290 nan 0.000 0.411 98 F N -1.633 117.983 119.950 -0.557 0.000 2.274 98 F HA 0.052 4.579 4.527 -0.000 0.000 0.288 98 F C 1.259 176.578 175.800 -0.801 0.000 1.069 98 F CA 1.104 58.525 58.000 -0.966 0.000 1.343 98 F CB -0.651 37.275 39.000 -1.790 0.000 1.089 98 F HN 0.214 nan 8.300 nan 0.000 0.517 99 W N -0.350 121.050 121.300 0.167 0.000 3.127 99 W HA 0.479 5.139 4.660 -0.000 0.000 0.344 99 W C 1.670 178.216 176.519 0.045 0.000 1.151 99 W CA 0.189 57.591 57.345 0.094 0.000 1.765 99 W CB -0.617 28.894 29.460 0.085 0.000 1.085 99 W HN 0.235 nan 8.180 nan 0.000 0.596 100 G N 2.712 111.578 108.800 0.110 0.000 2.665 100 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.326 100 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.326 100 G C 0.262 175.214 174.900 0.086 0.000 1.231 100 G CA 1.249 46.385 45.100 0.061 0.000 0.992 100 G HN 0.324 nan 8.290 nan 0.000 0.549 101 I N 0.000 120.616 120.570 0.076 0.000 2.984 101 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 101 I CA 0.000 61.338 61.300 0.063 0.000 1.566 101 I CB 0.000 38.045 38.000 0.074 0.000 1.214 101 I HN 0.000 nan 8.210 nan 0.000 0.494