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_D DATA FIRST_RESID 1 DATA SEQUENCE DESADIIYQF HSFEDIIQLS ESLQRIGITG GTVYHYDGQY FLSLEDLGSH DATA SEQUENCE TAEGVVAVLA EYGNPTTLTI YRLQEYGKLI MDGNAVETIQ THFS 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.302 176.300 0.003 0.000 2.045 1 D CA 0.000 54.003 54.000 0.005 0.000 0.868 1 D CB 0.000 40.805 40.800 0.008 0.000 0.688 2 E N -0.099 120.102 120.200 0.002 0.000 2.548 2 E HA 0.143 4.493 4.350 0.000 0.000 0.206 2 E C 0.123 176.722 176.600 -0.003 0.000 1.005 2 E CA -0.002 56.395 56.400 -0.004 0.000 0.951 2 E CB 0.696 30.390 29.700 -0.009 0.000 1.035 2 E HN 0.351 nan 8.360 nan 0.000 0.470 3 S N 0.581 116.284 115.700 0.005 0.000 2.562 3 S HA 0.618 5.088 4.470 0.000 0.000 0.275 3 S C 0.148 174.756 174.600 0.013 0.000 1.281 3 S CA -0.636 57.571 58.200 0.010 0.000 1.045 3 S CB 1.912 65.122 63.200 0.016 0.000 0.962 3 S HN 0.118 nan 8.310 nan 0.000 0.503 4 A N 2.536 125.366 122.820 0.017 0.000 2.324 4 A HA 0.644 4.965 4.320 0.000 0.000 0.330 4 A C -0.821 176.784 177.584 0.035 0.000 1.165 4 A CA -0.850 51.201 52.037 0.023 0.000 0.813 4 A CB 0.614 19.627 19.000 0.021 0.000 1.197 4 A HN 0.840 nan 8.150 nan 0.000 0.484 5 D N 1.307 121.732 120.400 0.041 0.000 2.193 5 D HA 0.554 5.194 4.640 0.000 0.000 0.244 5 D C -0.767 175.577 176.300 0.074 0.000 1.064 5 D CA 0.419 54.453 54.000 0.055 0.000 0.845 5 D CB 1.467 42.297 40.800 0.050 0.000 1.148 5 D HN 0.380 nan 8.370 nan 0.000 0.464 6 I N 2.838 123.465 120.570 0.095 0.000 2.447 6 I HA 0.354 4.524 4.170 0.000 0.000 0.287 6 I C -0.487 175.744 176.117 0.189 0.000 1.023 6 I CA -0.598 60.784 61.300 0.136 0.000 1.083 6 I CB 1.524 39.590 38.000 0.110 0.000 1.245 6 I HN 0.115 nan 8.210 nan 0.000 0.434 7 I N 6.425 127.131 120.570 0.228 0.000 2.406 7 I HA 0.404 4.574 4.170 0.000 0.000 0.290 7 I C -1.102 175.234 176.117 0.366 0.000 0.999 7 I CA -0.669 60.795 61.300 0.272 0.000 1.124 7 I CB 1.480 39.582 38.000 0.169 0.000 1.289 7 I HN 0.436 nan 8.210 nan 0.000 0.441 8 Y N 4.061 124.441 120.300 0.133 0.000 2.485 8 Y HA 0.367 4.917 4.550 0.000 0.000 0.345 8 Y C -0.040 175.683 175.900 -0.294 0.000 0.998 8 Y CA -0.690 57.347 58.100 -0.104 0.000 1.059 8 Y CB 2.192 40.545 38.460 -0.179 0.000 1.234 8 Y HN 0.465 nan 8.280 nan 0.000 0.461 9 Q N 3.096 122.540 119.800 -0.594 0.000 2.235 9 Q HA 0.444 4.784 4.340 0.000 0.000 0.256 9 Q C -2.105 173.311 176.000 -0.974 0.000 0.951 9 Q CA -0.457 54.894 55.803 -0.752 0.000 0.890 9 Q CB 1.368 29.777 28.738 -0.548 0.000 1.279 9 Q HN 0.665 nan 8.270 nan 0.000 0.444 10 F N 1.481 121.307 119.950 -0.207 0.000 2.581 10 F HA 0.215 4.742 4.527 0.000 0.000 0.311 10 F C 1.102 176.933 175.800 0.051 0.000 1.113 10 F CA -0.802 57.191 58.000 -0.010 0.000 0.935 10 F CB 1.312 40.322 39.000 0.017 0.000 1.232 10 F HN 0.731 nan 8.300 nan 0.000 0.445 11 H N 0.772 119.962 119.070 0.200 0.000 2.387 11 H HA -0.005 4.551 4.556 0.000 0.000 0.299 11 H C 0.088 175.594 175.328 0.296 0.000 1.090 11 H CA 1.644 57.799 56.048 0.177 0.000 1.332 11 H CB 0.533 30.368 29.762 0.122 0.000 1.386 11 H HN 0.424 nan 8.280 nan 0.000 0.516 12 S N -1.712 114.068 115.700 0.133 0.000 2.588 12 S HA 0.173 4.644 4.470 0.000 0.000 0.275 12 S C 0.049 174.472 174.600 -0.295 0.000 1.130 12 S CA -0.740 57.443 58.200 -0.028 0.000 0.855 12 S CB 0.861 64.047 63.200 -0.023 0.000 1.116 12 S HN 0.204 nan 8.310 nan 0.000 0.472 13 F N 2.399 121.794 119.950 -0.925 0.000 2.333 13 F HA 0.068 4.595 4.527 0.000 0.000 0.300 13 F C 1.990 177.474 175.800 -0.526 0.000 1.083 13 F CA 1.946 59.385 58.000 -0.935 0.000 1.395 13 F CB 0.049 38.484 39.000 -0.942 0.000 1.056 13 F HN 0.807 nan 8.300 nan 0.000 0.529 14 E N 0.575 120.602 120.200 -0.288 0.000 2.110 14 E HA -0.202 4.148 4.350 0.000 0.000 0.193 14 E C 1.811 178.192 176.600 -0.365 0.000 0.988 14 E CA 1.773 58.011 56.400 -0.270 0.000 0.804 14 E CB -0.370 29.281 29.700 -0.082 0.000 0.745 14 E HN 0.364 nan 8.360 nan 0.000 0.458 15 D N 0.063 120.282 120.400 -0.302 0.000 2.104 15 D HA -0.180 4.460 4.640 0.000 0.000 0.194 15 D C 2.041 177.879 176.300 -0.770 0.000 0.994 15 D CA 1.342 55.147 54.000 -0.326 0.000 0.830 15 D CB -0.250 40.530 40.800 -0.034 0.000 0.959 15 D HN 0.333 nan 8.370 nan 0.000 0.452 16 I N 0.637 120.629 120.570 -0.963 0.000 2.226 16 I HA -0.228 3.942 4.170 0.000 0.000 0.245 16 I C 2.448 177.992 176.117 -0.955 0.000 1.100 16 I CA 0.588 61.240 61.300 -1.081 0.000 1.374 16 I CB -0.152 37.164 38.000 -1.140 0.000 1.057 16 I HN -0.050 nan 8.210 nan 0.000 0.413 17 I N 0.275 120.237 120.570 -1.014 0.000 2.127 17 I HA -0.319 3.852 4.170 0.000 0.000 0.241 17 I C 2.624 178.384 176.117 -0.594 0.000 1.075 17 I CA 1.342 62.131 61.300 -0.852 0.000 1.334 17 I CB -0.379 37.083 38.000 -0.897 0.000 1.040 17 I HN 0.280 nan 8.210 nan 0.000 0.405 18 Q N 0.342 119.801 119.800 -0.569 0.000 2.226 18 Q HA -0.117 4.223 4.340 0.000 0.000 0.204 18 Q C 2.058 177.644 176.000 -0.691 0.000 0.975 18 Q CA 1.159 56.669 55.803 -0.488 0.000 0.866 18 Q CB -0.334 28.207 28.738 -0.330 0.000 0.915 18 Q HN 0.603 nan 8.270 nan 0.000 0.440 19 L N -2.665 117.986 121.223 -0.953 0.000 2.567 19 L HA 0.250 4.590 4.340 0.000 0.000 0.225 19 L C 1.661 178.298 176.870 -0.388 0.000 1.119 19 L CA 0.577 54.946 54.840 -0.784 0.000 0.871 19 L CB -0.405 41.132 42.059 -0.870 0.000 1.036 19 L HN -0.096 nan 8.230 nan 0.000 0.459 20 S N 1.125 116.602 115.700 -0.372 0.000 2.359 20 S HA -0.235 4.235 4.470 0.000 0.000 0.224 20 S C 1.756 176.271 174.600 -0.142 0.000 1.035 20 S CA 2.009 60.063 58.200 -0.243 0.000 1.018 20 S CB -0.122 62.934 63.200 -0.239 0.000 0.876 20 S HN 0.640 nan 8.310 nan 0.000 0.448 21 E N 0.778 120.907 120.200 -0.118 0.000 2.085 21 E HA -0.137 4.213 4.350 0.000 0.000 0.194 21 E C 2.012 178.586 176.600 -0.045 0.000 0.994 21 E CA 1.423 57.787 56.400 -0.060 0.000 0.801 21 E CB -0.126 29.551 29.700 -0.038 0.000 0.743 21 E HN 0.368 nan 8.360 nan 0.000 0.453 22 S N 0.398 116.070 115.700 -0.047 0.000 2.383 22 S HA -0.141 4.329 4.470 0.000 0.000 0.229 22 S C 1.878 176.463 174.600 -0.024 0.000 1.030 22 S CA 0.970 59.161 58.200 -0.016 0.000 1.002 22 S CB -0.169 63.043 63.200 0.020 0.000 0.829 22 S HN 0.282 nan 8.310 nan 0.000 0.467 23 L N 0.999 122.192 121.223 -0.049 0.000 2.044 23 L HA -0.089 4.251 4.340 0.000 0.000 0.205 23 L C 2.805 179.657 176.870 -0.031 0.000 1.075 23 L CA 1.224 56.039 54.840 -0.042 0.000 0.747 23 L CB -0.607 41.414 42.059 -0.064 0.000 0.903 23 L HN 0.366 nan 8.230 nan 0.000 0.435 24 Q N 0.606 120.385 119.800 -0.036 0.000 2.181 24 Q HA -0.275 4.065 4.340 0.000 0.000 0.205 24 Q C 2.294 178.286 176.000 -0.014 0.000 0.980 24 Q CA 1.662 57.452 55.803 -0.022 0.000 0.862 24 Q CB 0.002 28.727 28.738 -0.021 0.000 0.905 24 Q HN 0.309 nan 8.270 nan 0.000 0.429 25 R N 0.645 121.137 120.500 -0.014 0.000 2.148 25 R HA -0.063 4.277 4.340 0.000 0.000 0.223 25 R C 1.752 178.049 176.300 -0.005 0.000 1.088 25 R CA 1.169 57.265 56.100 -0.007 0.000 0.985 25 R CB -0.152 30.145 30.300 -0.005 0.000 0.880 25 R HN 0.522 nan 8.270 nan 0.000 0.451 26 I N -3.336 117.231 120.570 -0.005 0.000 3.884 26 I HA 0.450 4.620 4.170 0.000 0.000 0.330 26 I C 0.428 176.546 176.117 0.000 0.000 1.451 26 I CA 0.284 61.583 61.300 -0.001 0.000 1.165 26 I CB 0.777 38.778 38.000 0.002 0.000 1.097 26 I HN 0.196 nan 8.210 nan 0.000 0.404 27 G N 1.873 110.672 108.800 -0.002 0.000 2.136 27 G HA2 -0.175 3.786 3.960 0.000 0.000 0.242 27 G HA3 -0.175 3.786 3.960 0.000 0.000 0.242 27 G C -0.085 174.816 174.900 0.001 0.000 0.989 27 G CA -0.085 45.016 45.100 0.000 0.000 0.682 27 G HN 0.370 nan 8.290 nan 0.000 0.522 28 I N 1.130 121.698 120.570 -0.004 0.000 2.336 28 I HA 0.471 4.641 4.170 0.000 0.000 0.292 28 I C 1.018 177.130 176.117 -0.008 0.000 0.991 28 I CA 0.062 61.359 61.300 -0.005 0.000 1.227 28 I CB 1.117 39.111 38.000 -0.010 0.000 1.366 28 I HN 0.004 nan 8.210 nan 0.000 0.466 29 T N 3.565 118.117 114.554 -0.002 0.000 2.986 29 T HA 0.215 4.565 4.350 0.000 0.000 0.264 29 T C 0.958 175.659 174.700 0.002 0.000 0.964 29 T CA 0.053 62.153 62.100 -0.001 0.000 0.895 29 T CB 1.023 69.894 68.868 0.004 0.000 1.163 29 T HN 0.750 nan 8.240 nan 0.000 0.517 30 G N 0.331 109.133 108.800 0.004 0.000 2.882 30 G HA2 0.624 4.585 3.960 0.000 0.000 0.164 30 G HA3 0.624 4.585 3.960 0.000 0.000 0.164 30 G C 0.141 175.045 174.900 0.005 0.000 1.429 30 G CA -0.091 45.014 45.100 0.009 0.000 1.059 30 G HN 0.716 nan 8.290 nan 0.000 0.581 31 G N -2.829 105.981 108.800 0.016 0.000 2.674 31 G HA2 0.386 4.346 3.960 0.000 0.000 0.686 31 G HA3 0.386 4.346 3.960 0.000 0.000 0.686 31 G C -0.657 174.250 174.900 0.011 0.000 1.195 31 G CA -0.110 45.005 45.100 0.025 0.000 0.776 31 G HN 0.972 nan 8.290 nan 0.000 0.654 32 T N 0.704 115.271 114.554 0.023 0.000 2.824 32 T HA 0.658 5.008 4.350 0.000 0.000 0.282 32 T C -0.047 174.591 174.700 -0.103 0.000 0.993 32 T CA -0.529 61.523 62.100 -0.079 0.000 0.967 32 T CB 2.008 70.820 68.868 -0.092 0.000 0.960 32 T HN 1.003 nan 8.240 nan 0.000 0.441 33 V N 4.097 123.899 119.914 -0.186 0.000 2.448 33 V HA 0.544 4.664 4.120 0.000 0.000 0.295 33 V C -1.246 174.794 176.094 -0.090 0.000 1.025 33 V CA -0.813 61.493 62.300 0.010 0.000 0.859 33 V CB 0.908 32.833 31.823 0.169 0.000 0.988 33 V HN 0.816 nan 8.190 nan 0.000 0.431 34 Y N 2.496 123.005 120.300 0.349 0.000 2.562 34 Y HA 0.571 5.121 4.550 0.000 0.000 0.343 34 Y C 0.131 176.306 175.900 0.458 0.000 1.025 34 Y CA -0.790 57.511 58.100 0.335 0.000 1.082 34 Y CB 1.634 40.233 38.460 0.232 0.000 1.264 34 Y HN 0.620 nan 8.280 nan 0.000 0.478 35 H N 1.960 121.274 119.070 0.408 0.000 2.469 35 H HA 0.378 4.934 4.556 0.000 0.000 0.342 35 H C -2.134 173.376 175.328 0.304 0.000 1.115 35 H CA -0.736 55.427 56.048 0.192 0.000 1.204 35 H CB 1.549 31.253 29.762 -0.097 0.000 1.492 35 H HN 0.847 nan 8.280 nan 0.000 0.499 36 Y N 4.279 124.370 120.300 -0.349 0.000 2.390 36 Y HA 0.106 4.656 4.550 0.000 0.000 0.324 36 Y C -0.566 175.221 175.900 -0.188 0.000 1.151 36 Y CA -0.647 57.348 58.100 -0.175 0.000 1.053 36 Y CB 0.917 39.266 38.460 -0.185 0.000 1.277 36 Y HN 0.896 nan 8.280 nan 0.000 0.432 37 D N 4.783 124.939 120.400 -0.407 0.000 2.697 37 D HA -0.172 4.468 4.640 0.000 0.000 0.235 37 D C 1.057 177.289 176.300 -0.112 0.000 1.167 37 D CA 2.538 56.404 54.000 -0.224 0.000 0.656 37 D CB -1.060 39.670 40.800 -0.117 0.000 1.025 37 D HN 1.539 nan 8.370 nan 0.000 0.419 38 G N -0.524 108.147 108.800 -0.214 0.000 2.166 38 G HA2 -0.319 3.641 3.960 0.000 0.000 0.260 38 G HA3 -0.319 3.641 3.960 0.000 0.000 0.260 38 G C 0.109 174.931 174.900 -0.130 0.000 0.986 38 G CA 0.878 45.935 45.100 -0.073 0.000 0.683 38 G HN 0.593 nan 8.290 nan 0.000 0.527 39 Q N -1.293 118.353 119.800 -0.257 0.000 2.458 39 Q HA 0.660 5.001 4.340 0.000 0.000 0.282 39 Q C -0.925 174.877 176.000 -0.330 0.000 1.106 39 Q CA -0.791 54.881 55.803 -0.217 0.000 0.814 39 Q CB 1.424 30.023 28.738 -0.231 0.000 1.425 39 Q HN 0.297 nan 8.270 nan 0.000 0.437 40 Y N 0.028 120.247 120.300 -0.136 0.000 2.387 40 Y HA 0.568 5.118 4.550 0.000 0.000 0.330 40 Y C -0.404 175.402 175.900 -0.157 0.000 1.133 40 Y CA -0.426 57.728 58.100 0.091 0.000 1.152 40 Y CB 1.230 39.830 38.460 0.233 0.000 1.215 40 Y HN 0.387 nan 8.280 nan 0.000 0.466 41 F N 2.727 122.978 119.950 0.501 0.000 2.556 41 F HA 0.473 5.000 4.527 0.000 0.000 0.314 41 F C -1.041 175.042 175.800 0.472 0.000 1.106 41 F CA -1.000 57.265 58.000 0.441 0.000 0.911 41 F CB 1.630 40.787 39.000 0.261 0.000 1.190 41 F HN 0.186 nan 8.300 nan 0.000 0.448 42 L N 2.789 124.406 121.223 0.657 0.000 2.296 42 L HA 0.667 5.007 4.340 0.000 0.000 0.286 42 L C -0.355 176.754 176.870 0.399 0.000 1.023 42 L CA -0.074 55.038 54.840 0.453 0.000 0.812 42 L CB 1.472 43.765 42.059 0.390 0.000 1.223 42 L HN 0.545 nan 8.230 nan 0.000 0.421 43 S N 6.090 121.983 115.700 0.322 0.000 2.449 43 S HA 0.764 5.234 4.470 0.000 0.000 0.310 43 S C -1.001 173.703 174.600 0.174 0.000 1.096 43 S CA -0.609 57.751 58.200 0.267 0.000 1.095 43 S CB 0.498 63.896 63.200 0.330 0.000 1.007 43 S HN 0.644 nan 8.310 nan 0.000 0.474 44 L N 4.068 125.375 121.223 0.141 0.000 2.385 44 L HA 0.630 4.970 4.340 0.000 0.000 0.273 44 L C -0.206 176.713 176.870 0.081 0.000 0.990 44 L CA -0.470 54.426 54.840 0.093 0.000 0.821 44 L CB 2.085 44.186 42.059 0.070 0.000 1.279 44 L HN 0.679 nan 8.230 nan 0.000 0.412 45 E N 1.982 122.222 120.200 0.066 0.000 2.277 45 E HA 0.253 4.603 4.350 0.000 0.000 0.266 45 E C -1.155 175.471 176.600 0.044 0.000 0.901 45 E CA -0.789 55.645 56.400 0.057 0.000 0.782 45 E CB 1.706 31.443 29.700 0.061 0.000 1.228 45 E HN 0.529 nan 8.360 nan 0.000 0.424 46 D N 1.394 121.818 120.400 0.038 0.000 2.689 46 D HA -0.195 4.445 4.640 0.000 0.000 0.237 46 D C -0.541 175.776 176.300 0.029 0.000 1.148 46 D CA 0.885 54.904 54.000 0.031 0.000 0.656 46 D CB -1.323 39.494 40.800 0.029 0.000 1.050 46 D HN 0.310 nan 8.370 nan 0.000 0.426 47 L N 0.076 121.317 121.223 0.030 0.000 2.375 47 L HA 0.488 4.828 4.340 0.000 0.000 0.271 47 L C 1.864 178.750 176.870 0.027 0.000 1.107 47 L CA -0.435 54.423 54.840 0.030 0.000 0.806 47 L CB 1.036 43.113 42.059 0.029 0.000 1.146 47 L HN 0.081 nan 8.230 nan 0.000 0.447 48 G N 0.395 109.216 108.800 0.036 0.000 2.750 48 G HA2 0.099 4.059 3.960 0.000 0.000 0.250 48 G HA3 0.099 4.059 3.960 0.000 0.000 0.250 48 G C 0.961 175.874 174.900 0.022 0.000 1.230 48 G CA 0.148 45.273 45.100 0.041 0.000 0.883 48 G HN 0.806 nan 8.290 nan 0.000 0.573 49 S N -1.149 114.539 115.700 -0.020 0.000 2.414 49 S HA -0.078 4.392 4.470 0.000 0.000 0.227 49 S C 1.730 176.262 174.600 -0.114 0.000 1.022 49 S CA 1.042 59.186 58.200 -0.093 0.000 0.958 49 S CB -0.358 62.743 63.200 -0.166 0.000 0.797 49 S HN 0.661 nan 8.310 nan 0.000 0.493 50 H N 2.278 121.352 119.070 0.008 0.000 2.326 50 H HA -0.026 4.530 4.556 0.000 0.000 0.301 50 H C 2.847 178.178 175.328 0.004 0.000 1.081 50 H CA 2.046 58.097 56.048 0.006 0.000 1.334 50 H CB -0.820 28.945 29.762 0.005 0.000 1.385 50 H HN 0.712 nan 8.280 nan 0.000 0.504 51 T N -0.965 113.669 114.554 0.133 0.000 2.951 51 T HA 0.064 4.414 4.350 0.000 0.000 0.268 51 T C 2.280 177.003 174.700 0.038 0.000 1.073 51 T CA 0.864 63.005 62.100 0.069 0.000 1.134 51 T CB -0.332 68.567 68.868 0.052 0.000 0.884 51 T HN 0.304 nan 8.240 nan 0.000 0.479 52 A N 1.617 124.455 122.820 0.030 0.000 1.902 52 A HA -0.094 4.226 4.320 0.000 0.000 0.217 52 A C 2.332 179.919 177.584 0.006 0.000 1.181 52 A CA 1.795 53.841 52.037 0.014 0.000 0.623 52 A CB -0.812 18.195 19.000 0.010 0.000 0.818 52 A HN 0.675 nan 8.150 nan 0.000 0.443 53 E N -0.810 119.396 120.200 0.010 0.000 2.072 53 E HA -0.074 4.276 4.350 0.000 0.000 0.190 53 E C 2.108 178.716 176.600 0.012 0.000 0.982 53 E CA 0.787 57.193 56.400 0.010 0.000 0.803 53 E CB -0.347 29.360 29.700 0.012 0.000 0.755 53 E HN 0.535 nan 8.360 nan 0.000 0.453 54 G N 0.464 109.278 108.800 0.024 0.000 2.418 54 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 54 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 54 G C 1.640 176.537 174.900 -0.005 0.000 1.158 54 G CA 0.889 45.999 45.100 0.017 0.000 0.771 54 G HN 0.205 nan 8.290 nan 0.000 0.545 55 V N 0.471 120.377 119.914 -0.014 0.000 2.295 55 V HA -0.172 3.948 4.120 0.000 0.000 0.246 55 V C 3.029 179.063 176.094 -0.101 0.000 1.049 55 V CA 1.497 63.772 62.300 -0.043 0.000 1.024 55 V CB -0.411 31.392 31.823 -0.034 0.000 0.648 55 V HN 0.243 nan 8.190 nan 0.000 0.447 56 V N 0.281 120.132 119.914 -0.105 0.000 2.407 56 V HA -0.265 3.855 4.120 0.000 0.000 0.248 56 V C 2.656 178.678 176.094 -0.119 0.000 1.055 56 V CA 1.993 64.188 62.300 -0.176 0.000 1.049 56 V CB -1.023 30.770 31.823 -0.050 0.000 0.662 56 V HN 0.575 nan 8.190 nan 0.000 0.455 57 A N -0.192 122.602 122.820 -0.043 0.000 1.969 57 A HA -0.131 4.189 4.320 0.000 0.000 0.218 57 A C 2.417 180.002 177.584 0.001 0.000 1.169 57 A CA 1.941 53.973 52.037 -0.009 0.000 0.635 57 A CB -0.510 18.493 19.000 0.005 0.000 0.810 57 A HN 0.554 nan 8.150 nan 0.000 0.445 58 V N -1.014 118.899 119.914 -0.003 0.000 2.535 58 V HA -0.013 4.107 4.120 0.000 0.000 0.246 58 V C 2.022 178.183 176.094 0.111 0.000 1.045 58 V CA 1.493 63.827 62.300 0.056 0.000 1.058 58 V CB -0.463 31.393 31.823 0.055 0.000 0.689 58 V HN 0.458 nan 8.190 nan 0.000 0.461 59 L N 0.850 122.056 121.223 -0.029 0.000 2.201 59 L HA 0.046 4.387 4.340 0.000 0.000 0.212 59 L C 2.850 179.785 176.870 0.109 0.000 1.105 59 L CA 1.398 56.226 54.840 -0.019 0.000 0.775 59 L CB -0.824 40.911 42.059 -0.540 0.000 0.913 59 L HN 0.476 nan 8.230 nan 0.000 0.440 60 A N -0.235 122.612 122.820 0.044 0.000 2.119 60 A HA -0.107 4.213 4.320 0.000 0.000 0.216 60 A C 1.984 179.647 177.584 0.132 0.000 1.152 60 A CA 0.769 52.934 52.037 0.214 0.000 0.708 60 A CB -0.223 18.870 19.000 0.154 0.000 0.805 60 A HN 0.418 nan 8.150 nan 0.000 0.460 61 E N -2.104 118.136 120.200 0.067 0.000 2.435 61 E HA -0.036 4.314 4.350 0.000 0.000 0.195 61 E C 0.524 176.962 176.600 -0.270 0.000 1.029 61 E CA 0.682 57.001 56.400 -0.135 0.000 0.865 61 E CB 0.006 29.546 29.700 -0.266 0.000 0.833 61 E HN 0.836 nan 8.360 nan 0.000 0.510 62 Y N -1.250 119.158 120.300 0.181 0.000 2.512 62 Y HA 0.318 4.869 4.550 0.000 0.000 0.268 62 Y C 1.066 177.192 175.900 0.377 0.000 1.102 62 Y CA 0.049 58.299 58.100 0.250 0.000 1.261 62 Y CB 1.376 39.974 38.460 0.231 0.000 1.250 62 Y HN -0.020 nan 8.280 nan 0.000 0.506 63 G N -0.765 108.307 108.800 0.452 0.000 3.021 63 G HA2 0.425 4.385 3.960 0.000 0.000 0.290 63 G HA3 0.425 4.385 3.960 0.000 0.000 0.290 63 G C -1.459 173.399 174.900 -0.069 0.000 1.291 63 G CA -0.853 44.240 45.100 -0.010 0.000 0.834 63 G HN -0.085 nan 8.290 nan 0.000 0.564 64 N N 0.501 118.956 118.700 -0.408 0.000 2.242 64 N HA 0.487 5.227 4.740 0.000 0.000 0.292 64 N C -3.002 171.912 175.510 -0.993 0.000 1.125 64 N CA -0.953 51.805 53.050 -0.486 0.000 0.783 64 N CB 2.790 41.106 38.487 -0.284 0.000 1.558 64 N HN 0.141 nan 8.380 nan 0.000 0.472 65 P HA 0.111 nan 4.420 nan 0.000 0.271 65 P C -0.199 176.834 177.300 -0.447 0.000 1.233 65 P CA 0.057 62.588 63.100 -0.949 0.000 0.789 65 P CB 0.625 32.051 31.700 -0.457 0.000 0.951 66 T N -1.490 112.913 114.554 -0.251 0.000 2.896 66 T HA 0.361 4.711 4.350 0.000 0.000 0.297 66 T C 0.681 175.347 174.700 -0.057 0.000 1.108 66 T CA -0.268 61.776 62.100 -0.093 0.000 1.004 66 T CB 1.119 70.024 68.868 0.062 0.000 1.159 66 T HN 0.267 nan 8.240 nan 0.000 0.499 67 T N 2.187 116.717 114.554 -0.040 0.000 3.057 67 T HA 0.250 4.600 4.350 0.000 0.000 0.254 67 T C 0.797 175.456 174.700 -0.068 0.000 1.094 67 T CA -0.170 61.904 62.100 -0.044 0.000 1.088 67 T CB -0.394 68.455 68.868 -0.031 0.000 0.934 67 T HN 0.412 nan 8.240 nan 0.000 0.497 68 L N 3.947 125.107 121.223 -0.106 0.000 2.485 68 L HA 0.273 4.613 4.340 0.000 0.000 0.275 68 L C 0.672 177.407 176.870 -0.225 0.000 1.207 68 L CA 0.408 55.106 54.840 -0.236 0.000 0.855 68 L CB 0.626 42.397 42.059 -0.480 0.000 1.114 68 L HN 0.234 nan 8.230 nan 0.000 0.485 69 T N 1.899 116.323 114.554 -0.218 0.000 2.922 69 T HA 0.245 4.595 4.350 0.000 0.000 0.285 69 T C 1.188 175.758 174.700 -0.216 0.000 1.005 69 T CA -0.522 61.496 62.100 -0.138 0.000 1.061 69 T CB 0.894 69.750 68.868 -0.020 0.000 1.007 69 T HN 0.578 nan 8.240 nan 0.000 0.502 70 I N 1.387 121.876 120.570 -0.135 0.000 2.454 70 I HA -0.065 4.105 4.170 0.000 0.000 0.254 70 I C 1.824 177.836 176.117 -0.175 0.000 1.156 70 I CA 1.118 62.316 61.300 -0.170 0.000 1.433 70 I CB -1.020 36.950 38.000 -0.050 0.000 1.082 70 I HN 0.841 nan 8.210 nan 0.000 0.432 71 Y N 1.546 121.744 120.300 -0.170 0.000 2.114 71 Y HA -0.201 4.349 4.550 0.000 0.000 0.284 71 Y C 2.636 178.432 175.900 -0.173 0.000 1.143 71 Y CA 1.929 59.942 58.100 -0.144 0.000 1.135 71 Y CB -0.537 37.871 38.460 -0.088 0.000 0.980 71 Y HN 0.086 nan 8.280 nan 0.000 0.499 72 R N 0.005 120.247 120.500 -0.430 0.000 2.081 72 R HA -0.153 4.187 4.340 0.000 0.000 0.235 72 R C 2.382 178.426 176.300 -0.426 0.000 1.131 72 R CA 1.752 57.615 56.100 -0.395 0.000 0.960 72 R CB -0.602 29.594 30.300 -0.174 0.000 0.856 72 R HN 0.405 nan 8.270 nan 0.000 0.436 73 L N 0.707 121.536 121.223 -0.656 0.000 2.042 73 L HA -0.255 4.085 4.340 0.000 0.000 0.210 73 L C 2.536 179.006 176.870 -0.667 0.000 1.076 73 L CA 1.585 55.951 54.840 -0.790 0.000 0.749 73 L CB -0.408 40.979 42.059 -1.119 0.000 0.893 73 L HN 0.300 nan 8.230 nan 0.000 0.432 74 Q N -0.799 118.660 119.800 -0.569 0.000 2.137 74 Q HA -0.215 4.125 4.340 0.000 0.000 0.198 74 Q C 2.035 177.868 176.000 -0.277 0.000 0.960 74 Q CA 1.219 56.841 55.803 -0.302 0.000 0.847 74 Q CB 0.066 28.711 28.738 -0.156 0.000 0.915 74 Q HN 0.352 nan 8.270 nan 0.000 0.448 75 E N -0.325 119.555 120.200 -0.532 0.000 2.122 75 E HA -0.109 4.241 4.350 0.000 0.000 0.190 75 E C 0.546 176.724 176.600 -0.704 0.000 0.977 75 E CA 1.109 57.063 56.400 -0.742 0.000 0.820 75 E CB 0.244 29.139 29.700 -1.340 0.000 0.770 75 E HN 0.344 nan 8.360 nan 0.000 0.462 76 Y N -1.565 118.658 120.300 -0.128 0.000 2.432 76 Y HA 0.441 4.991 4.550 0.000 0.000 0.252 76 Y C 0.999 176.923 175.900 0.040 0.000 1.097 76 Y CA 0.030 58.111 58.100 -0.032 0.000 1.250 76 Y CB 0.440 38.891 38.460 -0.014 0.000 1.245 76 Y HN -0.001 nan 8.280 nan 0.000 0.522 77 G N 0.728 109.663 108.800 0.225 0.000 2.537 77 G HA2 0.343 4.303 3.960 0.000 0.000 0.273 77 G HA3 0.343 4.303 3.960 0.000 0.000 0.273 77 G C -0.772 174.279 174.900 0.252 0.000 1.189 77 G CA -0.567 44.709 45.100 0.294 0.000 0.881 77 G HN -0.060 nan 8.290 nan 0.000 0.535 78 K N 0.259 120.836 120.400 0.294 0.000 2.297 78 K HA 0.279 4.600 4.320 0.000 0.000 0.286 78 K C -0.484 176.309 176.600 0.322 0.000 1.053 78 K CA -0.652 55.789 56.287 0.257 0.000 0.940 78 K CB 0.940 33.575 32.500 0.225 0.000 1.019 78 K HN 0.224 nan 8.250 nan 0.000 0.475 79 L N 7.377 128.738 121.223 0.229 0.000 2.295 79 L HA 0.209 4.549 4.340 0.000 0.000 0.288 79 L C 0.273 177.160 176.870 0.027 0.000 1.079 79 L CA 0.203 55.110 54.840 0.111 0.000 0.830 79 L CB 0.161 42.276 42.059 0.094 0.000 1.200 79 L HN 0.767 nan 8.230 nan 0.000 0.438 80 I N 4.041 124.613 120.570 0.004 0.000 2.499 80 I HA 0.091 4.261 4.170 0.000 0.000 0.243 80 I C 0.652 176.761 176.117 -0.014 0.000 1.085 80 I CA 1.026 62.342 61.300 0.026 0.000 1.422 80 I CB -0.561 37.515 38.000 0.126 0.000 1.165 80 I HN 0.512 nan 8.210 nan 0.000 0.440 81 M N 1.081 120.662 119.600 -0.033 0.000 2.197 81 M HA 0.250 4.730 4.480 0.000 0.000 0.301 81 M C -0.895 175.353 176.300 -0.087 0.000 0.987 81 M CA -0.447 54.836 55.300 -0.029 0.000 0.921 81 M CB 2.345 34.964 32.600 0.031 0.000 1.569 81 M HN -0.133 nan 8.290 nan 0.000 0.431 82 D N 2.494 122.860 120.400 -0.057 0.000 2.564 82 D HA 0.409 5.049 4.640 0.000 0.000 0.226 82 D C 1.077 177.361 176.300 -0.026 0.000 1.149 82 D CA 0.813 54.778 54.000 -0.058 0.000 0.994 82 D CB 0.141 40.924 40.800 -0.028 0.000 1.029 82 D HN 0.948 nan 8.370 nan 0.000 0.517 83 G N 3.327 112.110 108.800 -0.029 0.000 2.194 83 G HA2 -0.256 3.704 3.960 0.000 0.000 0.236 83 G HA3 -0.256 3.704 3.960 0.000 0.000 0.236 83 G C 0.623 175.527 174.900 0.006 0.000 0.987 83 G CA 0.164 45.263 45.100 -0.002 0.000 0.635 83 G HN 0.585 nan 8.290 nan 0.000 0.520 84 N N 0.189 118.893 118.700 0.006 0.000 2.299 84 N HA 0.491 5.231 4.740 0.000 0.000 0.246 84 N C 1.817 177.337 175.510 0.016 0.000 1.254 84 N CA 0.579 53.638 53.050 0.015 0.000 0.879 84 N CB 0.668 39.170 38.487 0.024 0.000 1.214 84 N HN 0.471 nan 8.380 nan 0.000 0.510 85 A N 1.591 124.413 122.820 0.004 0.000 1.859 85 A HA -0.168 4.152 4.320 0.000 0.000 0.218 85 A C 2.254 179.827 177.584 -0.018 0.000 1.209 85 A CA 1.954 53.988 52.037 -0.004 0.000 0.639 85 A CB -0.999 17.985 19.000 -0.026 0.000 0.835 85 A HN 0.130 nan 8.150 nan 0.000 0.450 86 V N -0.015 119.877 119.914 -0.036 0.000 2.287 86 V HA -0.296 3.825 4.120 0.000 0.000 0.248 86 V C 2.597 178.686 176.094 -0.009 0.000 1.053 86 V CA 2.510 64.780 62.300 -0.050 0.000 1.027 86 V CB -0.757 31.035 31.823 -0.051 0.000 0.646 86 V HN 0.777 nan 8.190 nan 0.000 0.447 87 E N -0.240 119.967 120.200 0.012 0.000 2.051 87 E HA -0.219 4.131 4.350 0.000 0.000 0.192 87 E C 2.235 178.879 176.600 0.073 0.000 0.991 87 E CA 1.877 58.296 56.400 0.032 0.000 0.799 87 E CB -0.125 29.591 29.700 0.028 0.000 0.748 87 E HN 0.627 nan 8.360 nan 0.000 0.449 88 T N 1.113 115.723 114.554 0.093 0.000 2.746 88 T HA -0.121 4.229 4.350 0.000 0.000 0.267 88 T C 1.887 176.752 174.700 0.275 0.000 1.039 88 T CA 1.223 63.428 62.100 0.175 0.000 1.142 88 T CB -0.156 68.788 68.868 0.126 0.000 0.866 88 T HN 0.176 nan 8.240 nan 0.000 0.444 89 I N 0.803 121.482 120.570 0.182 0.000 2.315 89 I HA -0.159 4.011 4.170 0.000 0.000 0.248 89 I C 2.857 179.137 176.117 0.273 0.000 1.117 89 I CA 0.958 62.399 61.300 0.236 0.000 1.404 89 I CB -0.279 37.695 38.000 -0.043 0.000 1.071 89 I HN 0.127 nan 8.210 nan 0.000 0.419 90 Q N 0.188 120.069 119.800 0.135 0.000 2.084 90 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 90 Q C 2.337 178.401 176.000 0.106 0.000 0.978 90 Q CA 1.957 57.820 55.803 0.100 0.000 0.844 90 Q CB -0.740 28.022 28.738 0.041 0.000 0.898 90 Q HN 0.456 nan 8.270 nan 0.000 0.426 91 T N 0.487 115.102 114.554 0.101 0.000 2.759 91 T HA -0.136 4.214 4.350 0.000 0.000 0.269 91 T C 1.499 176.139 174.700 -0.100 0.000 1.042 91 T CA 1.264 63.359 62.100 -0.007 0.000 1.140 91 T CB -0.151 68.700 68.868 -0.029 0.000 0.864 91 T HN 0.419 nan 8.240 nan 0.000 0.455 92 H N -1.539 117.558 119.070 0.044 0.000 2.520 92 H HA 0.197 4.753 4.556 0.000 0.000 0.279 92 H C 1.218 176.370 175.328 -0.293 0.000 0.990 92 H CA 0.683 56.657 56.048 -0.124 0.000 1.288 92 H CB 0.250 29.920 29.762 -0.154 0.000 1.446 92 H HN 0.399 nan 8.280 nan 0.000 0.538 93 F N 0.566 120.573 119.950 0.096 0.000 2.724 93 F HA 0.076 4.603 4.527 0.000 0.000 0.306 93 F C 1.469 177.272 175.800 0.006 0.000 1.100 93 F CA -0.315 57.710 58.000 0.042 0.000 1.255 93 F CB 0.632 39.644 39.000 0.021 0.000 1.072 93 F HN -0.050 nan 8.300 nan 0.000 0.589 94 S N 0.000 115.783 115.700 0.138 0.000 2.498 94 S HA 0.000 4.470 4.470 0.000 0.000 0.327 94 S CA 0.000 58.241 58.200 0.068 0.000 1.107 94 S CB 0.000 63.229 63.200 0.048 0.000 0.593 94 S HN 0.000 nan 8.310 nan 0.000 0.517