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 3jto_1_F DATA FIRST_RESID 2 DATA SEQUENCE ESADIIYQFH SFEDIIQLSE SLQRIGITGG TVYHYDGQYF LSLEDLGSHT DATA SEQUENCE AEGVVAVLAE YGNPTTLTIY RLQEYGKLIM DGNAVETIQT H 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.620 176.600 0.033 0.000 1.382 2 E CA 0.000 56.417 56.400 0.028 0.000 0.976 2 E CB 0.000 29.716 29.700 0.027 0.000 0.812 3 S N 2.000 117.720 115.700 0.033 0.000 2.617 3 S HA 0.696 5.166 4.470 -0.000 0.000 0.255 3 S C 0.316 174.939 174.600 0.038 0.000 1.318 3 S CA 0.017 58.238 58.200 0.036 0.000 0.978 3 S CB 1.143 64.365 63.200 0.035 0.000 0.961 3 S HN 1.131 nan 8.310 nan 0.000 0.582 4 A N 0.634 123.477 122.820 0.039 0.000 2.488 4 A HA 0.599 4.919 4.320 -0.000 0.000 0.295 4 A C -1.648 175.962 177.584 0.043 0.000 1.045 4 A CA -0.871 51.191 52.037 0.041 0.000 0.703 4 A CB 1.187 20.213 19.000 0.044 0.000 1.271 4 A HN 0.736 nan 8.150 nan 0.000 0.400 5 D N 1.288 121.712 120.400 0.041 0.000 2.177 5 D HA 0.621 5.261 4.640 -0.000 0.000 0.247 5 D C -0.392 175.943 176.300 0.059 0.000 1.063 5 D CA 0.213 54.238 54.000 0.040 0.000 0.867 5 D CB 1.221 42.030 40.800 0.015 0.000 1.168 5 D HN 0.270 nan 8.370 nan 0.000 0.445 6 I N 3.249 123.869 120.570 0.085 0.000 2.478 6 I HA 0.394 4.564 4.170 -0.000 0.000 0.287 6 I C -0.538 175.691 176.117 0.187 0.000 1.042 6 I CA -0.520 60.864 61.300 0.140 0.000 1.067 6 I CB 1.174 39.263 38.000 0.148 0.000 1.233 6 I HN 0.323 nan 8.210 nan 0.000 0.431 7 I N 6.499 127.190 120.570 0.202 0.000 2.498 7 I HA 0.427 4.597 4.170 -0.000 0.000 0.290 7 I C -1.125 175.149 176.117 0.262 0.000 1.032 7 I CA -0.701 60.745 61.300 0.243 0.000 1.073 7 I CB 2.196 40.285 38.000 0.148 0.000 1.251 7 I HN 0.359 nan 8.210 nan 0.000 0.426 8 Y N 3.303 123.664 120.300 0.101 0.000 2.536 8 Y HA 0.452 5.002 4.550 -0.000 0.000 0.347 8 Y C -0.243 175.493 175.900 -0.272 0.000 1.000 8 Y CA -0.832 57.182 58.100 -0.144 0.000 1.051 8 Y CB 2.363 40.656 38.460 -0.279 0.000 1.259 8 Y HN 0.543 nan 8.280 nan 0.000 0.468 9 Q N 1.337 120.832 119.800 -0.509 0.000 2.257 9 Q HA 0.721 5.061 4.340 -0.000 0.000 0.262 9 Q C -2.066 173.359 176.000 -0.957 0.000 0.997 9 Q CA -0.437 54.914 55.803 -0.754 0.000 0.873 9 Q CB 1.800 30.088 28.738 -0.750 0.000 1.312 9 Q HN 0.457 nan 8.270 nan 0.000 0.450 10 F N -0.076 119.683 119.950 -0.317 0.000 2.588 10 F HA 0.360 4.887 4.527 0.000 0.000 0.310 10 F C 0.757 176.468 175.800 -0.148 0.000 1.082 10 F CA -0.889 57.007 58.000 -0.174 0.000 0.929 10 F CB 1.908 40.899 39.000 -0.016 0.000 1.254 10 F HN 0.672 nan 8.300 nan 0.000 0.455 11 H N 0.031 119.247 119.070 0.244 0.000 2.535 11 H HA 0.125 4.681 4.556 -0.000 0.000 0.273 11 H C 0.317 175.824 175.328 0.298 0.000 0.983 11 H CA 0.970 57.133 56.048 0.191 0.000 1.238 11 H CB 0.455 30.292 29.762 0.125 0.000 1.412 11 H HN 0.442 nan 8.280 nan 0.000 0.562 12 S N -1.450 114.492 115.700 0.403 0.000 2.550 12 S HA 0.135 4.605 4.470 -0.000 0.000 0.270 12 S C 0.189 174.769 174.600 -0.034 0.000 1.145 12 S CA -0.859 57.505 58.200 0.274 0.000 0.852 12 S CB 0.925 64.232 63.200 0.179 0.000 1.119 12 S HN -0.025 nan 8.310 nan 0.000 0.465 13 F N 2.466 122.076 119.950 -0.567 0.000 2.186 13 F HA 0.015 4.542 4.527 -0.000 0.000 0.299 13 F C 2.509 178.063 175.800 -0.410 0.000 1.090 13 F CA 2.085 59.623 58.000 -0.771 0.000 1.307 13 F CB -0.302 38.171 39.000 -0.878 0.000 1.019 13 F HN 0.947 nan 8.300 nan 0.000 0.489 14 E N -0.602 119.458 120.200 -0.232 0.000 2.219 14 E HA -0.268 4.082 4.350 -0.000 0.000 0.198 14 E C 1.352 177.752 176.600 -0.333 0.000 0.998 14 E CA 1.687 57.941 56.400 -0.245 0.000 0.818 14 E CB -0.669 28.980 29.700 -0.086 0.000 0.741 14 E HN 0.369 nan 8.360 nan 0.000 0.477 15 D N 1.047 121.263 120.400 -0.308 0.000 2.144 15 D HA -0.066 4.574 4.640 -0.000 0.000 0.200 15 D C 2.062 177.916 176.300 -0.743 0.000 0.978 15 D CA 0.899 54.692 54.000 -0.344 0.000 0.833 15 D CB -0.132 40.632 40.800 -0.060 0.000 0.961 15 D HN 0.355 nan 8.370 nan 0.000 0.470 16 I N 0.440 120.471 120.570 -0.900 0.000 2.353 16 I HA -0.168 4.002 4.170 -0.000 0.000 0.248 16 I C 2.261 177.885 176.117 -0.822 0.000 1.119 16 I CA 0.484 61.171 61.300 -1.022 0.000 1.417 16 I CB -0.016 37.325 38.000 -1.099 0.000 1.078 16 I HN -0.057 nan 8.210 nan 0.000 0.421 17 I N 0.532 120.622 120.570 -0.800 0.000 2.113 17 I HA -0.337 3.833 4.170 -0.000 0.000 0.238 17 I C 2.381 178.245 176.117 -0.421 0.000 1.070 17 I CA 1.575 62.555 61.300 -0.533 0.000 1.332 17 I CB -0.496 37.263 38.000 -0.402 0.000 1.044 17 I HN 0.261 nan 8.210 nan 0.000 0.402 18 Q N 0.267 119.804 119.800 -0.438 0.000 2.443 18 Q HA -0.179 4.161 4.340 -0.000 0.000 0.213 18 Q C 2.048 177.739 176.000 -0.514 0.000 0.982 18 Q CA 1.095 56.667 55.803 -0.385 0.000 0.894 18 Q CB -0.072 28.473 28.738 -0.321 0.000 0.947 18 Q HN 0.612 nan 8.270 nan 0.000 0.480 19 L N -1.491 119.341 121.223 -0.651 0.000 2.609 19 L HA 0.139 4.479 4.340 -0.000 0.000 0.230 19 L C 1.613 178.285 176.870 -0.331 0.000 1.087 19 L CA 0.178 54.641 54.840 -0.628 0.000 0.874 19 L CB 0.292 41.838 42.059 -0.855 0.000 1.114 19 L HN -0.031 nan 8.230 nan 0.000 0.488 20 S N 0.801 116.319 115.700 -0.304 0.000 2.368 20 S HA -0.182 4.288 4.470 -0.000 0.000 0.225 20 S C 1.534 176.056 174.600 -0.129 0.000 1.030 20 S CA 1.854 59.934 58.200 -0.201 0.000 0.999 20 S CB -0.209 62.880 63.200 -0.185 0.000 0.844 20 S HN 0.523 nan 8.310 nan 0.000 0.459 21 E N 1.923 122.053 120.200 -0.117 0.000 2.058 21 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 21 E C 2.347 178.915 176.600 -0.054 0.000 0.997 21 E CA 1.561 57.918 56.400 -0.071 0.000 0.801 21 E CB -0.533 29.133 29.700 -0.057 0.000 0.746 21 E HN 0.405 nan 8.360 nan 0.000 0.450 22 S N 0.806 116.474 115.700 -0.054 0.000 2.368 22 S HA -0.116 4.354 4.470 -0.000 0.000 0.225 22 S C 1.992 176.569 174.600 -0.038 0.000 1.030 22 S CA 0.875 59.058 58.200 -0.028 0.000 0.999 22 S CB -0.312 62.889 63.200 0.002 0.000 0.844 22 S HN 0.141 nan 8.310 nan 0.000 0.459 23 L N 1.157 122.345 121.223 -0.060 0.000 2.046 23 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 23 L C 2.963 179.808 176.870 -0.043 0.000 1.077 23 L CA 1.426 56.232 54.840 -0.056 0.000 0.747 23 L CB -0.562 41.452 42.059 -0.075 0.000 0.896 23 L HN 0.420 nan 8.230 nan 0.000 0.432 24 Q N 0.373 120.146 119.800 -0.045 0.000 2.050 24 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 24 Q C 2.132 178.117 176.000 -0.024 0.000 0.980 24 Q CA 1.528 57.312 55.803 -0.032 0.000 0.840 24 Q CB 0.057 28.774 28.738 -0.034 0.000 0.898 24 Q HN 0.350 nan 8.270 nan 0.000 0.424 25 R N 0.401 120.887 120.500 -0.023 0.000 2.397 25 R HA -0.092 4.248 4.340 -0.000 0.000 0.213 25 R C 1.752 178.044 176.300 -0.013 0.000 1.102 25 R CA 0.980 57.070 56.100 -0.016 0.000 1.040 25 R CB -0.298 29.994 30.300 -0.014 0.000 0.844 25 R HN 0.505 nan 8.270 nan 0.000 0.478 26 I N -5.197 115.363 120.570 -0.017 0.000 4.147 26 I HA 0.412 4.582 4.170 -0.000 0.000 0.329 26 I C 0.643 176.753 176.117 -0.011 0.000 1.424 26 I CA 0.209 61.499 61.300 -0.016 0.000 1.127 26 I CB 1.125 39.108 38.000 -0.029 0.000 1.128 26 I HN 0.108 nan 8.210 nan 0.000 0.417 27 G N 2.328 111.122 108.800 -0.010 0.000 2.141 27 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.231 27 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.231 27 G C -0.120 174.776 174.900 -0.007 0.000 0.984 27 G CA 0.006 45.103 45.100 -0.005 0.000 0.660 27 G HN 0.299 nan 8.290 nan 0.000 0.525 28 I N 2.051 122.613 120.570 -0.014 0.000 2.301 28 I HA 0.390 4.559 4.170 -0.000 0.000 0.292 28 I C 1.120 177.227 176.117 -0.017 0.000 1.046 28 I CA 0.305 61.596 61.300 -0.014 0.000 1.282 28 I CB 0.453 38.441 38.000 -0.020 0.000 1.409 28 I HN 0.009 nan 8.210 nan 0.000 0.484 29 T N 3.796 118.345 114.554 -0.009 0.000 2.975 29 T HA 0.225 4.575 4.350 -0.000 0.000 0.257 29 T C 1.133 175.829 174.700 -0.005 0.000 1.003 29 T CA 0.153 62.247 62.100 -0.009 0.000 0.932 29 T CB 0.965 69.830 68.868 -0.005 0.000 1.087 29 T HN 0.726 nan 8.240 nan 0.000 0.512 30 G N 0.487 109.287 108.800 -0.001 0.000 3.227 30 G HA2 0.589 4.549 3.960 -0.000 0.000 0.171 30 G HA3 0.589 4.549 3.960 -0.000 0.000 0.171 30 G C 0.170 175.073 174.900 0.006 0.000 1.463 30 G CA -0.058 45.045 45.100 0.006 0.000 1.016 30 G HN 0.715 nan 8.290 nan 0.000 0.594 31 G N -2.045 106.766 108.800 0.019 0.000 3.067 31 G HA2 0.310 4.270 3.960 -0.000 0.000 0.686 31 G HA3 0.310 4.270 3.960 -0.000 0.000 0.686 31 G C -0.498 174.418 174.900 0.027 0.000 1.119 31 G CA -0.141 44.978 45.100 0.031 0.000 0.790 31 G HN 0.889 nan 8.290 nan 0.000 0.605 32 T N 1.604 116.184 114.554 0.044 0.000 2.829 32 T HA 0.656 5.006 4.350 -0.000 0.000 0.282 32 T C 0.445 175.138 174.700 -0.011 0.000 0.990 32 T CA -0.531 61.551 62.100 -0.030 0.000 1.028 32 T CB 1.991 70.832 68.868 -0.044 0.000 0.951 32 T HN 0.900 nan 8.240 nan 0.000 0.460 33 V N 3.567 123.431 119.914 -0.083 0.000 2.581 33 V HA 0.570 4.690 4.120 -0.000 0.000 0.303 33 V C -1.188 174.846 176.094 -0.100 0.000 1.041 33 V CA -0.817 61.534 62.300 0.085 0.000 0.907 33 V CB 1.212 33.196 31.823 0.268 0.000 0.994 33 V HN 0.808 nan 8.190 nan 0.000 0.442 34 Y N 1.597 122.128 120.300 0.385 0.000 2.545 34 Y HA 0.601 5.151 4.550 -0.000 0.000 0.348 34 Y C -0.262 175.900 175.900 0.437 0.000 1.002 34 Y CA -0.829 57.477 58.100 0.342 0.000 1.039 34 Y CB 1.924 40.537 38.460 0.256 0.000 1.271 34 Y HN 0.745 nan 8.280 nan 0.000 0.467 35 H N 1.589 120.880 119.070 0.367 0.000 2.505 35 H HA 0.546 5.102 4.556 -0.000 0.000 0.338 35 H C -2.094 173.422 175.328 0.314 0.000 1.057 35 H CA -0.815 55.301 56.048 0.113 0.000 1.202 35 H CB 0.894 30.567 29.762 -0.149 0.000 1.466 35 H HN 0.554 nan 8.280 nan 0.000 0.499 36 Y N 4.057 124.178 120.300 -0.298 0.000 2.424 36 Y HA 0.217 4.767 4.550 -0.000 0.000 0.323 36 Y C -0.790 175.054 175.900 -0.094 0.000 1.174 36 Y CA -1.307 56.728 58.100 -0.108 0.000 1.060 36 Y CB 1.115 39.567 38.460 -0.015 0.000 1.314 36 Y HN 0.926 nan 8.280 nan 0.000 0.439 37 D N 4.223 124.281 120.400 -0.571 0.000 2.870 37 D HA -0.150 4.490 4.640 -0.000 0.000 0.228 37 D C 1.104 177.239 176.300 -0.276 0.000 1.147 37 D CA 2.539 56.228 54.000 -0.518 0.000 0.757 37 D CB -1.168 39.241 40.800 -0.651 0.000 1.091 37 D HN 1.597 nan 8.370 nan 0.000 0.429 38 G N -1.188 107.434 108.800 -0.297 0.000 2.162 38 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.260 38 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.260 38 G C 0.100 174.907 174.900 -0.154 0.000 0.976 38 G CA 0.796 45.809 45.100 -0.144 0.000 0.655 38 G HN 0.475 nan 8.290 nan 0.000 0.533 39 Q N -0.910 118.690 119.800 -0.334 0.000 2.433 39 Q HA 0.676 5.016 4.340 -0.000 0.000 0.279 39 Q C -1.005 174.759 176.000 -0.394 0.000 1.105 39 Q CA -0.877 54.744 55.803 -0.303 0.000 0.815 39 Q CB 1.366 29.819 28.738 -0.476 0.000 1.403 39 Q HN 0.302 nan 8.270 nan 0.000 0.435 40 Y N 0.162 120.409 120.300 -0.090 0.000 2.361 40 Y HA 0.525 5.075 4.550 0.000 0.000 0.332 40 Y C -0.454 175.416 175.900 -0.050 0.000 1.101 40 Y CA -0.419 57.770 58.100 0.147 0.000 1.137 40 Y CB 1.169 39.825 38.460 0.325 0.000 1.207 40 Y HN 0.402 nan 8.280 nan 0.000 0.463 41 F N 3.298 123.563 119.950 0.524 0.000 2.529 41 F HA 0.488 5.015 4.527 0.000 0.000 0.320 41 F C -0.923 175.170 175.800 0.488 0.000 1.118 41 F CA -0.970 57.302 58.000 0.453 0.000 0.915 41 F CB 1.621 40.816 39.000 0.325 0.000 1.161 41 F HN 0.199 nan 8.300 nan 0.000 0.445 42 L N 3.109 124.723 121.223 0.651 0.000 2.313 42 L HA 0.689 5.029 4.340 -0.000 0.000 0.283 42 L C -0.475 176.626 176.870 0.385 0.000 1.013 42 L CA -0.142 54.977 54.840 0.466 0.000 0.816 42 L CB 1.573 43.886 42.059 0.424 0.000 1.236 42 L HN 0.520 nan 8.230 nan 0.000 0.419 43 S N 6.223 122.100 115.700 0.296 0.000 2.552 43 S HA 0.780 5.250 4.470 -0.000 0.000 0.314 43 S C -1.093 173.595 174.600 0.147 0.000 1.099 43 S CA -0.620 57.716 58.200 0.227 0.000 1.070 43 S CB 0.514 63.863 63.200 0.249 0.000 0.998 43 S HN 0.608 nan 8.310 nan 0.000 0.474 44 L N 4.175 125.469 121.223 0.118 0.000 2.341 44 L HA 0.597 4.937 4.340 -0.000 0.000 0.278 44 L C 0.865 177.774 176.870 0.064 0.000 1.005 44 L CA -0.611 54.276 54.840 0.078 0.000 0.818 44 L CB 1.832 43.928 42.059 0.062 0.000 1.259 44 L HN 0.604 nan 8.230 nan 0.000 0.418 45 E N 0.945 121.176 120.200 0.052 0.000 2.102 45 E HA 0.009 4.359 4.350 -0.000 0.000 0.190 45 E C -0.435 176.189 176.600 0.041 0.000 0.971 45 E CA 1.049 57.476 56.400 0.045 0.000 0.821 45 E CB 0.533 30.259 29.700 0.044 0.000 0.777 45 E HN 0.510 nan 8.360 nan 0.000 0.460 46 D N 0.447 120.870 120.400 0.038 0.000 2.421 46 D HA 0.261 4.901 4.640 -0.000 0.000 0.254 46 D C -0.725 175.596 176.300 0.034 0.000 1.238 46 D CA -0.186 53.835 54.000 0.036 0.000 0.919 46 D CB 1.217 42.037 40.800 0.033 0.000 1.152 46 D HN 0.043 nan 8.370 nan 0.000 0.552 47 L N 0.750 121.994 121.223 0.036 0.000 2.385 47 L HA 0.572 4.912 4.340 -0.000 0.000 0.273 47 L C 0.964 177.858 176.870 0.040 0.000 0.990 47 L CA -1.117 53.744 54.840 0.035 0.000 0.821 47 L CB 2.286 44.364 42.059 0.032 0.000 1.279 47 L HN 0.214 nan 8.230 nan 0.000 0.412 48 G N 0.509 109.336 108.800 0.045 0.000 2.527 48 G HA2 0.240 4.199 3.960 -0.000 0.000 0.248 48 G HA3 0.240 4.199 3.960 -0.000 0.000 0.248 48 G C 0.781 175.721 174.900 0.068 0.000 1.231 48 G CA -0.321 44.814 45.100 0.058 0.000 0.838 48 G HN 0.726 nan 8.290 nan 0.000 0.570 49 S N -0.211 115.533 115.700 0.073 0.000 2.423 49 S HA -0.228 4.242 4.470 -0.000 0.000 0.238 49 S C 1.755 176.419 174.600 0.107 0.000 1.028 49 S CA 1.565 59.812 58.200 0.078 0.000 1.000 49 S CB -0.332 62.912 63.200 0.072 0.000 0.797 49 S HN 0.781 nan 8.310 nan 0.000 0.487 50 H N 0.514 119.595 119.070 0.018 0.000 2.451 50 H HA 0.029 4.585 4.556 -0.000 0.000 0.294 50 H C 1.925 177.263 175.328 0.016 0.000 1.028 50 H CA 1.458 57.516 56.048 0.016 0.000 1.349 50 H CB 0.031 29.801 29.762 0.013 0.000 1.444 50 H HN 0.340 nan 8.280 nan 0.000 0.538 51 T N 1.002 115.542 114.554 -0.024 0.000 2.674 51 T HA -0.124 4.226 4.350 -0.000 0.000 0.265 51 T C 2.232 176.887 174.700 -0.074 0.000 1.039 51 T CA 1.334 63.392 62.100 -0.070 0.000 1.150 51 T CB -0.590 68.280 68.868 0.002 0.000 0.864 51 T HN 0.446 nan 8.240 nan 0.000 0.427 52 A N 1.349 124.155 122.820 -0.023 0.000 1.908 52 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 52 A C 2.215 179.784 177.584 -0.025 0.000 1.181 52 A CA 2.107 54.141 52.037 -0.005 0.000 0.627 52 A CB -0.759 18.258 19.000 0.028 0.000 0.818 52 A HN 0.633 nan 8.150 nan 0.000 0.445 53 E N -0.774 119.398 120.200 -0.046 0.000 2.097 53 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 53 E C 2.037 178.588 176.600 -0.082 0.000 1.000 53 E CA 1.256 57.627 56.400 -0.048 0.000 0.804 53 E CB -0.394 29.279 29.700 -0.045 0.000 0.740 53 E HN 0.545 nan 8.360 nan 0.000 0.454 54 G N 0.070 108.780 108.800 -0.150 0.000 2.394 54 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.214 54 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.214 54 G C 1.662 176.510 174.900 -0.086 0.000 1.176 54 G CA 0.648 45.670 45.100 -0.130 0.000 0.786 54 G HN 0.217 nan 8.290 nan 0.000 0.533 55 V N 0.724 120.590 119.914 -0.079 0.000 2.282 55 V HA -0.227 3.893 4.120 -0.000 0.000 0.249 55 V C 3.065 179.097 176.094 -0.103 0.000 1.057 55 V CA 1.792 64.051 62.300 -0.070 0.000 1.032 55 V CB -0.555 31.242 31.823 -0.045 0.000 0.645 55 V HN 0.234 nan 8.190 nan 0.000 0.447 56 V N 0.045 119.910 119.914 -0.083 0.000 2.332 56 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 56 V C 2.665 178.700 176.094 -0.099 0.000 1.055 56 V CA 2.085 64.324 62.300 -0.102 0.000 1.038 56 V CB -1.123 30.720 31.823 0.034 0.000 0.651 56 V HN 0.597 nan 8.190 nan 0.000 0.450 57 A N -0.415 122.373 122.820 -0.053 0.000 1.933 57 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 57 A C 2.460 180.024 177.584 -0.033 0.000 1.175 57 A CA 2.146 54.163 52.037 -0.032 0.000 0.628 57 A CB -0.639 18.345 19.000 -0.028 0.000 0.814 57 A HN 0.488 nan 8.150 nan 0.000 0.444 58 V N -0.425 119.467 119.914 -0.036 0.000 2.535 58 V HA -0.057 4.063 4.120 -0.000 0.000 0.246 58 V C 2.104 178.242 176.094 0.073 0.000 1.045 58 V CA 1.633 63.948 62.300 0.025 0.000 1.058 58 V CB -0.359 31.476 31.823 0.021 0.000 0.689 58 V HN 0.515 nan 8.190 nan 0.000 0.461 59 L N 0.637 121.804 121.223 -0.094 0.000 2.109 59 L HA 0.032 4.372 4.340 -0.000 0.000 0.207 59 L C 2.881 179.683 176.870 -0.113 0.000 1.086 59 L CA 1.446 56.183 54.840 -0.172 0.000 0.760 59 L CB -0.944 40.650 42.059 -0.775 0.000 0.910 59 L HN 0.445 nan 8.230 nan 0.000 0.437 60 A N -0.137 122.602 122.820 -0.136 0.000 2.067 60 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 60 A C 2.040 179.664 177.584 0.066 0.000 1.158 60 A CA 1.153 53.250 52.037 0.100 0.000 0.661 60 A CB -0.325 18.739 19.000 0.107 0.000 0.801 60 A HN 0.437 nan 8.150 nan 0.000 0.452 61 E N -2.070 118.122 120.200 -0.014 0.000 2.482 61 E HA -0.083 4.267 4.350 -0.000 0.000 0.196 61 E C 0.576 176.940 176.600 -0.395 0.000 1.047 61 E CA 0.760 57.026 56.400 -0.224 0.000 0.869 61 E CB -0.031 29.454 29.700 -0.358 0.000 0.836 61 E HN 0.895 nan 8.360 nan 0.000 0.520 62 Y N -1.352 119.030 120.300 0.136 0.000 2.512 62 Y HA 0.304 4.854 4.550 -0.000 0.000 0.268 62 Y C 1.128 177.208 175.900 0.299 0.000 1.102 62 Y CA -0.060 58.168 58.100 0.213 0.000 1.261 62 Y CB 1.180 39.766 38.460 0.210 0.000 1.250 62 Y HN -0.039 nan 8.280 nan 0.000 0.506 63 G N -0.695 108.321 108.800 0.360 0.000 2.911 63 G HA2 0.388 4.348 3.960 -0.000 0.000 0.299 63 G HA3 0.388 4.348 3.960 -0.000 0.000 0.299 63 G C -1.573 173.332 174.900 0.007 0.000 1.283 63 G CA -0.834 44.247 45.100 -0.032 0.000 0.805 63 G HN -0.121 nan 8.290 nan 0.000 0.548 64 N N 0.694 119.239 118.700 -0.258 0.000 2.269 64 N HA 0.499 5.239 4.740 -0.000 0.000 0.304 64 N C -2.887 172.085 175.510 -0.897 0.000 1.072 64 N CA -1.191 51.648 53.050 -0.352 0.000 0.802 64 N CB 2.128 40.449 38.487 -0.278 0.000 1.348 64 N HN 0.044 nan 8.380 nan 0.000 0.484 65 P HA -0.046 nan 4.420 nan 0.000 0.264 65 P C -0.241 176.753 177.300 -0.510 0.000 1.179 65 P CA 0.594 63.084 63.100 -1.016 0.000 0.763 65 P CB 0.508 31.914 31.700 -0.490 0.000 0.806 66 T N 0.831 115.184 114.554 -0.336 0.000 2.900 66 T HA 0.354 4.704 4.350 -0.000 0.000 0.295 66 T C 0.854 175.510 174.700 -0.073 0.000 1.044 66 T CA -0.254 61.775 62.100 -0.118 0.000 0.995 66 T CB 1.130 70.037 68.868 0.066 0.000 1.072 66 T HN 0.255 nan 8.240 nan 0.000 0.473 67 T N 3.024 117.551 114.554 -0.045 0.000 3.037 67 T HA 0.269 4.619 4.350 -0.000 0.000 0.251 67 T C 0.691 175.367 174.700 -0.041 0.000 1.079 67 T CA -0.069 62.007 62.100 -0.041 0.000 1.067 67 T CB -0.238 68.609 68.868 -0.035 0.000 0.948 67 T HN 0.303 nan 8.240 nan 0.000 0.496 68 L N 3.626 124.819 121.223 -0.050 0.000 2.506 68 L HA 0.231 4.571 4.340 -0.000 0.000 0.281 68 L C 1.303 178.096 176.870 -0.130 0.000 1.228 68 L CA 0.480 55.261 54.840 -0.098 0.000 0.850 68 L CB 0.650 42.599 42.059 -0.183 0.000 1.110 68 L HN 0.326 nan 8.230 nan 0.000 0.496 69 T N -0.097 114.375 114.554 -0.137 0.000 2.874 69 T HA 0.244 4.594 4.350 -0.000 0.000 0.281 69 T C 1.198 175.699 174.700 -0.333 0.000 0.994 69 T CA -0.575 61.405 62.100 -0.200 0.000 1.015 69 T CB 0.663 69.471 68.868 -0.100 0.000 1.028 69 T HN 0.420 nan 8.240 nan 0.000 0.523 70 I N 0.616 120.893 120.570 -0.488 0.000 2.493 70 I HA 0.006 4.176 4.170 -0.000 0.000 0.254 70 I C 1.494 177.332 176.117 -0.466 0.000 1.160 70 I CA 1.033 62.042 61.300 -0.486 0.000 1.445 70 I CB -0.626 37.124 38.000 -0.417 0.000 1.086 70 I HN 0.733 nan 8.210 nan 0.000 0.433 71 Y N -0.067 120.152 120.300 -0.135 0.000 2.263 71 Y HA -0.083 4.467 4.550 0.000 0.000 0.292 71 Y C 2.682 178.479 175.900 -0.172 0.000 1.130 71 Y CA 1.300 59.325 58.100 -0.126 0.000 1.179 71 Y CB -1.021 37.393 38.460 -0.078 0.000 0.998 71 Y HN 0.108 nan 8.280 nan 0.000 0.532 72 R N 0.575 121.038 120.500 -0.062 0.000 2.115 72 R HA -0.073 4.267 4.340 -0.000 0.000 0.226 72 R C 1.800 177.905 176.300 -0.324 0.000 1.100 72 R CA 0.991 57.035 56.100 -0.092 0.000 0.980 72 R CB -0.356 29.912 30.300 -0.055 0.000 0.875 72 R HN 0.353 nan 8.270 nan 0.000 0.445 73 L N 0.329 121.239 121.223 -0.521 0.000 2.093 73 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 73 L C 2.506 178.926 176.870 -0.751 0.000 1.085 73 L CA 1.387 55.717 54.840 -0.850 0.000 0.755 73 L CB -0.353 40.977 42.059 -1.214 0.000 0.904 73 L HN 0.291 nan 8.230 nan 0.000 0.435 74 Q N -0.363 119.140 119.800 -0.495 0.000 2.079 74 Q HA -0.249 4.091 4.340 -0.000 0.000 0.200 74 Q C 2.075 177.971 176.000 -0.173 0.000 0.974 74 Q CA 1.568 57.269 55.803 -0.170 0.000 0.840 74 Q CB -0.055 28.665 28.738 -0.031 0.000 0.898 74 Q HN 0.331 nan 8.270 nan 0.000 0.430 75 E N 0.048 120.097 120.200 -0.253 0.000 2.031 75 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 75 E C 0.958 177.245 176.600 -0.521 0.000 0.994 75 E CA 1.537 57.701 56.400 -0.393 0.000 0.800 75 E CB -0.011 29.402 29.700 -0.478 0.000 0.752 75 E HN 0.429 nan 8.360 nan 0.000 0.447 76 Y N -1.073 119.009 120.300 -0.364 0.000 2.498 76 Y HA 0.410 4.960 4.550 -0.000 0.000 0.259 76 Y C 1.156 176.783 175.900 -0.456 0.000 1.086 76 Y CA 0.232 58.082 58.100 -0.416 0.000 1.287 76 Y CB 0.471 38.578 38.460 -0.588 0.000 1.146 76 Y HN 0.054 nan 8.280 nan 0.000 0.523 77 G N 0.600 109.157 108.800 -0.405 0.000 2.504 77 G HA2 0.356 4.316 3.960 -0.000 0.000 0.288 77 G HA3 0.356 4.316 3.960 -0.000 0.000 0.288 77 G C -0.956 174.029 174.900 0.142 0.000 1.182 77 G CA -0.566 44.458 45.100 -0.127 0.000 0.894 77 G HN -0.087 nan 8.290 nan 0.000 0.521 78 K N 0.756 121.316 120.400 0.266 0.000 2.248 78 K HA 0.308 4.628 4.320 -0.000 0.000 0.281 78 K C -0.376 176.390 176.600 0.277 0.000 1.054 78 K CA -0.772 55.657 56.287 0.237 0.000 0.903 78 K CB 0.932 33.562 32.500 0.216 0.000 1.077 78 K HN 0.247 nan 8.250 nan 0.000 0.474 79 L N 6.984 128.323 121.223 0.193 0.000 2.456 79 L HA 0.138 4.478 4.340 -0.000 0.000 0.277 79 L C 0.367 177.231 176.870 -0.011 0.000 1.124 79 L CA 0.409 55.259 54.840 0.018 0.000 0.880 79 L CB 0.090 42.152 42.059 0.005 0.000 1.192 79 L HN 0.784 nan 8.230 nan 0.000 0.463 80 I N 4.525 125.076 120.570 -0.030 0.000 2.628 80 I HA 0.102 4.272 4.170 -0.000 0.000 0.255 80 I C 0.611 176.706 176.117 -0.038 0.000 1.119 80 I CA 0.929 62.228 61.300 -0.002 0.000 1.448 80 I CB -0.425 37.623 38.000 0.080 0.000 1.133 80 I HN 0.565 nan 8.210 nan 0.000 0.438 81 M N -0.025 119.539 119.600 -0.059 0.000 2.371 81 M HA 0.259 4.738 4.480 -0.000 0.000 0.287 81 M C -1.478 174.769 176.300 -0.088 0.000 1.149 81 M CA -0.522 54.755 55.300 -0.039 0.000 0.929 81 M CB 3.057 35.673 32.600 0.027 0.000 1.683 81 M HN -0.194 nan 8.290 nan 0.000 0.470 82 D N 1.164 121.532 120.400 -0.054 0.000 2.464 82 D HA 0.547 5.187 4.640 -0.000 0.000 0.243 82 D C 0.928 177.217 176.300 -0.018 0.000 1.104 82 D CA 0.963 54.932 54.000 -0.052 0.000 0.883 82 D CB 0.821 41.601 40.800 -0.034 0.000 1.050 82 D HN 0.874 nan 8.370 nan 0.000 0.524 83 G N 4.069 112.862 108.800 -0.012 0.000 2.184 83 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.264 83 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.264 83 G C 0.580 175.485 174.900 0.008 0.000 0.975 83 G CA 0.510 45.614 45.100 0.006 0.000 0.642 83 G HN 0.685 nan 8.290 nan 0.000 0.536 84 N N -0.469 118.235 118.700 0.006 0.000 2.240 84 N HA 0.512 5.252 4.740 -0.000 0.000 0.240 84 N C 1.751 177.270 175.510 0.015 0.000 1.277 84 N CA 0.634 53.691 53.050 0.011 0.000 0.873 84 N CB 0.500 38.996 38.487 0.015 0.000 1.222 84 N HN 0.475 nan 8.380 nan 0.000 0.507 85 A N 1.694 124.521 122.820 0.011 0.000 1.837 85 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 85 A C 2.225 179.802 177.584 -0.012 0.000 1.210 85 A CA 2.093 54.137 52.037 0.011 0.000 0.632 85 A CB -1.050 17.950 19.000 -0.001 0.000 0.843 85 A HN 0.100 nan 8.150 nan 0.000 0.448 86 V N 0.074 119.967 119.914 -0.035 0.000 2.282 86 V HA -0.340 3.780 4.120 -0.000 0.000 0.249 86 V C 2.556 178.637 176.094 -0.022 0.000 1.057 86 V CA 2.668 64.938 62.300 -0.050 0.000 1.032 86 V CB -0.958 30.835 31.823 -0.050 0.000 0.645 86 V HN 0.767 nan 8.190 nan 0.000 0.447 87 E N 0.086 120.283 120.200 -0.005 0.000 2.023 87 E HA -0.235 4.115 4.350 -0.000 0.000 0.196 87 E C 2.236 178.857 176.600 0.035 0.000 1.003 87 E CA 2.027 58.431 56.400 0.007 0.000 0.809 87 E CB -0.261 29.443 29.700 0.006 0.000 0.755 87 E HN 0.619 nan 8.360 nan 0.000 0.449 88 T N 0.766 115.354 114.554 0.055 0.000 2.849 88 T HA -0.139 4.211 4.350 -0.000 0.000 0.270 88 T C 1.750 176.567 174.700 0.195 0.000 1.066 88 T CA 1.137 63.310 62.100 0.121 0.000 1.130 88 T CB -0.120 68.809 68.868 0.102 0.000 0.864 88 T HN 0.200 nan 8.240 nan 0.000 0.481 89 I N 0.321 120.952 120.570 0.102 0.000 2.494 89 I HA -0.071 4.099 4.170 -0.000 0.000 0.250 89 I C 2.666 178.850 176.117 0.111 0.000 1.112 89 I CA 0.629 61.974 61.300 0.075 0.000 1.438 89 I CB -0.195 37.776 38.000 -0.049 0.000 1.111 89 I HN 0.076 nan 8.210 nan 0.000 0.431 90 Q N 0.325 120.159 119.800 0.056 0.000 2.124 90 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 90 Q C 1.816 177.843 176.000 0.045 0.000 0.977 90 Q CA 1.421 57.242 55.803 0.030 0.000 0.850 90 Q CB -0.966 27.770 28.738 -0.005 0.000 0.901 90 Q HN 0.398 nan 8.270 nan 0.000 0.429 91 T N 1.814 116.394 114.554 0.044 0.000 3.440 91 T HA -0.044 4.306 4.350 -0.000 0.000 0.260 91 T C 0.224 174.673 174.700 -0.418 0.000 1.188 91 T CA 0.601 62.616 62.100 -0.141 0.000 1.020 91 T CB -0.404 68.353 68.868 -0.185 0.000 0.963 91 T HN 0.299 nan 8.240 nan 0.000 0.556 92 H N 0.000 119.061 119.070 -0.015 0.000 2.539 92 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 92 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 92 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 92 H HN 0.000 nan 8.280 nan 0.000 0.496