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 3qir_1_C DATA FIRST_RESID 1 DATA SEQUENCE RNDCVLDVMH AIYQQNKEHF QDECTKLLVG NIVITRYNNR TYRIDDVDWN DATA SEQUENCE KTPKDSFTMS DGKEITFLEY YSKNYGITVK EEDQPLLIHR PXXXXXXXXX DATA SEQUENCE XXXXEILLLP ELSFMTGI 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.298 176.300 -0.004 0.000 0.893 1 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 1 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 2 N N -0.847 117.851 118.700 -0.004 0.000 1.938 2 N HA 0.405 5.146 4.740 0.002 0.000 0.225 2 N C 0.425 175.931 175.510 -0.006 0.000 1.400 2 N CA 1.147 54.194 53.050 -0.005 0.000 0.772 2 N CB 0.382 38.867 38.487 -0.003 0.000 1.124 2 N HN 1.447 nan 8.380 nan 0.000 0.513 3 D N -0.524 119.873 120.400 -0.006 0.000 2.377 3 D HA 0.457 5.098 4.640 0.002 0.000 0.245 3 D C 0.655 176.947 176.300 -0.014 0.000 1.196 3 D CA 0.240 54.236 54.000 -0.007 0.000 0.962 3 D CB 0.754 41.552 40.800 -0.003 0.000 1.127 3 D HN 0.819 nan 8.370 nan 0.000 0.471 4 C N 1.524 120.814 119.300 -0.017 0.000 2.629 4 C HA 0.297 4.758 4.460 0.002 0.000 0.410 4 C C 2.165 177.127 174.990 -0.046 0.000 1.339 4 C CA -0.235 58.766 59.018 -0.029 0.000 1.810 4 C CB -1.064 26.661 27.740 -0.026 0.000 2.549 4 C HN 0.529 nan 8.230 nan 0.000 0.589 5 V N 5.736 125.619 119.914 -0.053 0.000 2.324 5 V HA -0.203 3.918 4.120 0.002 0.000 0.250 5 V C 2.499 178.526 176.094 -0.112 0.000 1.060 5 V CA 2.424 64.685 62.300 -0.064 0.000 1.042 5 V CB -1.070 30.721 31.823 -0.054 0.000 0.650 5 V HN 0.922 nan 8.190 nan 0.000 0.450 6 L N -0.160 120.969 121.223 -0.157 0.000 2.046 6 L HA -0.183 4.158 4.340 0.002 0.000 0.208 6 L C 2.353 178.963 176.870 -0.433 0.000 1.077 6 L CA 2.434 57.083 54.840 -0.319 0.000 0.747 6 L CB -1.282 40.596 42.059 -0.301 0.000 0.896 6 L HN 0.595 nan 8.230 nan 0.000 0.432 7 D N -0.783 119.501 120.400 -0.194 0.000 2.117 7 D HA -0.130 4.511 4.640 0.002 0.000 0.197 7 D C 2.237 178.527 176.300 -0.017 0.000 0.987 7 D CA 1.609 55.578 54.000 -0.051 0.000 0.829 7 D CB -0.379 40.428 40.800 0.011 0.000 0.961 7 D HN 0.424 nan 8.370 nan 0.000 0.460 8 V N 1.061 120.952 119.914 -0.039 0.000 2.295 8 V HA -0.254 3.867 4.120 0.002 0.000 0.246 8 V C 2.560 178.651 176.094 -0.006 0.000 1.049 8 V CA 1.398 63.690 62.300 -0.013 0.000 1.024 8 V CB -0.426 31.384 31.823 -0.021 0.000 0.648 8 V HN 0.201 nan 8.190 nan 0.000 0.447 9 M N -1.109 118.459 119.600 -0.054 0.000 2.117 9 M HA -0.171 4.310 4.480 0.002 0.000 0.262 9 M C 2.323 178.663 176.300 0.066 0.000 1.065 9 M CA 1.679 56.959 55.300 -0.032 0.000 1.114 9 M CB -0.640 31.895 32.600 -0.109 0.000 1.361 9 M HN 0.403 nan 8.290 nan 0.000 0.408 10 H N -0.081 119.010 119.070 0.036 0.000 2.387 10 H HA -0.018 4.547 4.556 0.016 0.000 0.299 10 H C 2.222 177.615 175.328 0.109 0.000 1.090 10 H CA 1.744 57.826 56.048 0.057 0.000 1.332 10 H CB -0.583 29.186 29.762 0.012 0.000 1.386 10 H HN 0.399 nan 8.280 nan 0.000 0.516 11 A N 1.149 124.081 122.820 0.187 0.000 1.898 11 A HA -0.085 4.236 4.320 0.002 0.000 0.216 11 A C 2.931 180.574 177.584 0.097 0.000 1.181 11 A CA 2.178 54.285 52.037 0.117 0.000 0.620 11 A CB -1.234 17.810 19.000 0.073 0.000 0.819 11 A HN 0.308 nan 8.150 nan 0.000 0.442 12 I N -1.660 118.966 120.570 0.093 0.000 2.315 12 I HA -0.114 4.057 4.170 0.002 0.000 0.248 12 I C 2.547 178.713 176.117 0.081 0.000 1.117 12 I CA 2.183 63.521 61.300 0.063 0.000 1.404 12 I CB -1.715 36.311 38.000 0.044 0.000 1.071 12 I HN 0.612 nan 8.210 nan 0.000 0.419 13 Y N 0.534 120.853 120.300 0.032 0.000 2.128 13 Y HA -0.294 4.252 4.550 -0.006 0.000 0.284 13 Y C 2.733 178.644 175.900 0.018 0.000 1.154 13 Y CA 2.664 60.782 58.100 0.030 0.000 1.149 13 Y CB -0.257 38.243 38.460 0.067 0.000 0.976 13 Y HN 0.413 nan 8.280 nan 0.000 0.505 14 Q N 0.136 120.000 119.800 0.107 0.000 2.084 14 Q HA -0.196 4.145 4.340 0.002 0.000 0.202 14 Q C 2.495 178.460 176.000 -0.059 0.000 0.978 14 Q CA 1.960 57.775 55.803 0.018 0.000 0.844 14 Q CB -0.715 28.074 28.738 0.085 0.000 0.898 14 Q HN 0.502 nan 8.270 nan 0.000 0.426 15 Q N -0.123 119.659 119.800 -0.030 0.000 2.119 15 Q HA -0.029 4.312 4.340 0.002 0.000 0.201 15 Q C 1.854 177.828 176.000 -0.044 0.000 0.972 15 Q CA 1.272 57.059 55.803 -0.027 0.000 0.847 15 Q CB -0.355 28.377 28.738 -0.011 0.000 0.903 15 Q HN 0.594 nan 8.270 nan 0.000 0.433 16 N N -0.210 118.431 118.700 -0.098 0.000 2.270 16 N HA -0.094 4.647 4.740 0.002 0.000 0.181 16 N C 1.864 177.306 175.510 -0.114 0.000 1.016 16 N CA 1.079 54.064 53.050 -0.108 0.000 0.870 16 N CB -0.130 38.264 38.487 -0.155 0.000 0.979 16 N HN 0.347 nan 8.380 nan 0.000 0.431 17 K N 1.588 121.828 120.400 -0.268 0.000 2.026 17 K HA -0.169 4.152 4.320 0.002 0.000 0.208 17 K C 2.242 178.769 176.600 -0.122 0.000 1.048 17 K CA 1.746 57.888 56.287 -0.242 0.000 0.929 17 K CB -0.037 32.237 32.500 -0.378 0.000 0.713 17 K HN 0.149 nan 8.250 nan 0.000 0.439 18 E N 1.018 121.141 120.200 -0.128 0.000 2.077 18 E HA -0.261 4.090 4.350 0.002 0.000 0.193 18 E C 1.883 178.411 176.600 -0.119 0.000 0.989 18 E CA 1.696 58.012 56.400 -0.141 0.000 0.800 18 E CB -1.146 28.504 29.700 -0.083 0.000 0.746 18 E HN 0.563 nan 8.360 nan 0.000 0.452 19 H N -1.008 117.998 119.070 -0.107 0.000 2.353 19 H HA -0.106 4.450 4.556 -0.000 0.000 0.300 19 H C 2.190 177.482 175.328 -0.061 0.000 1.090 19 H CA 2.046 58.051 56.048 -0.071 0.000 1.327 19 H CB -0.402 29.335 29.762 -0.042 0.000 1.383 19 H HN 0.466 nan 8.280 nan 0.000 0.508 20 F N 1.851 121.744 119.950 -0.095 0.000 2.102 20 F HA -0.190 4.335 4.527 -0.003 0.000 0.298 20 F C 2.599 178.247 175.800 -0.252 0.000 1.105 20 F CA 1.771 59.687 58.000 -0.140 0.000 1.239 20 F CB -0.548 38.356 39.000 -0.160 0.000 0.991 20 F HN 0.156 nan 8.300 nan 0.000 0.474 21 Q N -0.035 119.233 119.800 -0.887 0.000 2.084 21 Q HA -0.193 4.148 4.340 0.002 0.000 0.202 21 Q C 1.829 177.549 176.000 -0.467 0.000 0.978 21 Q CA 1.691 56.788 55.803 -1.177 0.000 0.844 21 Q CB -0.332 27.543 28.738 -1.439 0.000 0.898 21 Q HN 0.438 nan 8.270 nan 0.000 0.426 22 D N 0.530 120.720 120.400 -0.350 0.000 2.144 22 D HA -0.149 4.492 4.640 0.002 0.000 0.200 22 D C 1.556 177.725 176.300 -0.219 0.000 0.978 22 D CA 0.894 54.762 54.000 -0.219 0.000 0.833 22 D CB -0.088 40.584 40.800 -0.214 0.000 0.961 22 D HN 0.285 nan 8.370 nan 0.000 0.470 23 E N -0.263 119.753 120.200 -0.308 0.000 2.106 23 E HA -0.138 4.213 4.350 0.002 0.000 0.192 23 E C 1.916 178.443 176.600 -0.122 0.000 0.984 23 E CA 0.692 56.956 56.400 -0.227 0.000 0.806 23 E CB 0.095 29.670 29.700 -0.209 0.000 0.750 23 E HN 0.191 nan 8.360 nan 0.000 0.458 24 C N 0.297 119.510 119.300 -0.146 0.000 2.453 24 C HA -0.129 4.332 4.460 0.002 0.000 0.277 24 C C 3.082 178.070 174.990 -0.004 0.000 1.262 24 C CA 1.669 60.659 59.018 -0.046 0.000 1.718 24 C CB -1.180 26.560 27.740 -0.001 0.000 2.031 24 C HN 0.701 nan 8.230 nan 0.000 0.480 25 T N 0.491 115.064 114.554 0.031 0.000 2.708 25 T HA -0.136 4.215 4.350 0.002 0.000 0.266 25 T C 2.054 176.744 174.700 -0.015 0.000 1.037 25 T CA 2.649 64.762 62.100 0.023 0.000 1.146 25 T CB -0.578 68.332 68.868 0.070 0.000 0.865 25 T HN 0.584 nan 8.240 nan 0.000 0.435 26 K N 1.199 121.578 120.400 -0.035 0.000 2.044 26 K HA 0.050 4.371 4.320 0.002 0.000 0.210 26 K C 2.369 178.955 176.600 -0.025 0.000 1.049 26 K CA 1.816 58.081 56.287 -0.035 0.000 0.927 26 K CB -1.485 30.983 32.500 -0.053 0.000 0.713 26 K HN 0.503 nan 8.250 nan 0.000 0.443 27 L N -0.588 120.620 121.223 -0.024 0.000 2.093 27 L HA 0.087 4.428 4.340 0.002 0.000 0.208 27 L C 2.389 179.250 176.870 -0.015 0.000 1.085 27 L CA 1.422 56.254 54.840 -0.014 0.000 0.755 27 L CB 0.043 42.097 42.059 -0.008 0.000 0.904 27 L HN 0.407 nan 8.230 nan 0.000 0.435 28 L N -0.928 120.282 121.223 -0.023 0.000 2.200 28 L HA 0.179 4.520 4.340 0.002 0.000 0.200 28 L C 1.128 177.982 176.870 -0.026 0.000 1.072 28 L CA 0.379 55.200 54.840 -0.031 0.000 0.787 28 L CB -0.344 41.681 42.059 -0.057 0.000 0.957 28 L HN 0.032 nan 8.230 nan 0.000 0.459 29 V N 0.639 120.537 119.914 -0.026 0.000 2.416 29 V HA 0.377 4.498 4.120 0.002 0.000 0.267 29 V C 1.164 177.255 176.094 -0.006 0.000 1.007 29 V CA 1.093 63.382 62.300 -0.018 0.000 1.102 29 V CB -0.927 30.885 31.823 -0.018 0.000 1.035 29 V HN 0.515 nan 8.190 nan 0.000 0.473 30 G N 3.064 111.866 108.800 0.003 0.000 2.541 30 G HA2 -0.217 3.744 3.960 0.002 0.000 0.201 30 G HA3 -0.217 3.744 3.960 0.002 0.000 0.201 30 G C 0.620 175.526 174.900 0.010 0.000 1.026 30 G CA 0.170 45.275 45.100 0.009 0.000 0.687 30 G HN 0.904 nan 8.290 nan 0.000 0.492 31 N N 0.777 119.479 118.700 0.003 0.000 2.371 31 N HA 0.464 5.205 4.740 0.002 0.000 0.243 31 N C 0.203 175.717 175.510 0.006 0.000 1.287 31 N CA 0.953 54.004 53.050 0.002 0.000 0.911 31 N CB 0.563 39.048 38.487 -0.003 0.000 1.142 31 N HN 1.016 nan 8.380 nan 0.000 0.451 32 I N 1.167 121.738 120.570 0.002 0.000 2.330 32 I HA 0.644 4.815 4.170 0.002 0.000 0.289 32 I C 0.544 176.663 176.117 0.003 0.000 1.001 32 I CA -0.814 60.486 61.300 -0.001 0.000 1.193 32 I CB 0.407 38.396 38.000 -0.017 0.000 1.345 32 I HN 0.497 nan 8.210 nan 0.000 0.461 33 V N 4.158 124.081 119.914 0.015 0.000 2.743 33 V HA 0.892 5.013 4.120 0.002 0.000 0.301 33 V C 0.356 176.473 176.094 0.039 0.000 1.057 33 V CA -0.126 62.192 62.300 0.030 0.000 1.006 33 V CB 1.274 33.109 31.823 0.020 0.000 1.024 33 V HN 2.210 nan 8.190 nan 0.000 0.473 34 I N 1.960 122.570 120.570 0.067 0.000 2.465 34 I HA 0.893 5.063 4.170 0.002 0.000 0.291 34 I C 0.478 176.651 176.117 0.093 0.000 1.014 34 I CA -0.325 60.998 61.300 0.038 0.000 1.093 34 I CB 0.967 38.971 38.000 0.007 0.000 1.267 34 I HN 1.337 nan 8.210 nan 0.000 0.431 35 T N 2.146 116.683 114.554 -0.029 0.000 2.747 35 T HA 0.436 4.787 4.350 0.002 0.000 0.301 35 T C 1.171 175.698 174.700 -0.288 0.000 0.952 35 T CA -0.388 61.600 62.100 -0.186 0.000 0.983 35 T CB -0.017 68.595 68.868 -0.426 0.000 0.930 35 T HN 0.851 nan 8.240 nan 0.000 0.494 36 R N 1.974 122.439 120.500 -0.059 0.000 2.105 36 R HA -0.144 4.197 4.340 0.002 0.000 0.239 36 R C 1.671 177.910 176.300 -0.101 0.000 1.135 36 R CA 2.299 58.336 56.100 -0.104 0.000 0.967 36 R CB -0.409 29.830 30.300 -0.102 0.000 0.861 36 R HN 0.975 nan 8.270 nan 0.000 0.442 37 Y N 0.011 120.292 120.300 -0.032 0.000 2.421 37 Y HA -0.041 4.510 4.550 0.001 0.000 0.292 37 Y C 1.255 177.126 175.900 -0.049 0.000 1.136 37 Y CA 1.055 59.113 58.100 -0.070 0.000 1.255 37 Y CB -0.303 38.032 38.460 -0.207 0.000 0.991 37 Y HN 0.167 nan 8.280 nan 0.000 0.552 38 N N -1.390 117.120 118.700 -0.316 0.000 2.118 38 N HA 0.008 4.749 4.740 0.002 0.000 0.226 38 N C -0.509 174.918 175.510 -0.138 0.000 1.305 38 N CA 0.381 53.355 53.050 -0.126 0.000 0.890 38 N CB -0.649 37.799 38.487 -0.065 0.000 1.118 38 N HN 0.205 nan 8.380 nan 0.000 0.511 39 N N -0.349 118.235 118.700 -0.193 0.000 2.754 39 N HA -0.180 4.561 4.740 0.002 0.000 0.248 39 N C -0.254 175.155 175.510 -0.168 0.000 1.093 39 N CA 1.215 54.174 53.050 -0.152 0.000 0.699 39 N CB -1.672 36.754 38.487 -0.102 0.000 1.016 39 N HN 0.808 nan 8.380 nan 0.000 0.552 40 R N -0.585 119.784 120.500 -0.217 0.000 2.540 40 R HA 0.823 5.164 4.340 0.002 0.000 0.287 40 R C 0.455 176.520 176.300 -0.391 0.000 0.980 40 R CA 0.148 56.062 56.100 -0.310 0.000 0.966 40 R CB 0.485 30.600 30.300 -0.310 0.000 1.106 40 R HN 0.215 nan 8.270 nan 0.000 0.480 41 T N 1.002 115.227 114.554 -0.547 0.000 2.823 41 T HA 0.700 5.051 4.350 0.002 0.000 0.279 41 T C -1.103 173.170 174.700 -0.712 0.000 0.998 41 T CA -0.361 61.480 62.100 -0.432 0.000 0.994 41 T CB 0.712 69.434 68.868 -0.243 0.000 0.960 41 T HN 0.521 nan 8.240 nan 0.000 0.448 42 Y N -0.759 119.409 120.300 -0.222 0.000 2.433 42 Y HA 0.591 5.143 4.550 0.003 0.000 0.337 42 Y C 0.534 176.307 175.900 -0.211 0.000 1.026 42 Y CA -1.472 56.389 58.100 -0.398 0.000 1.037 42 Y CB 1.277 39.389 38.460 -0.579 0.000 1.245 42 Y HN 0.787 nan 8.280 nan 0.000 0.443 43 R N 1.757 122.277 120.500 0.033 0.000 2.288 43 R HA 0.543 4.884 4.340 0.002 0.000 0.330 43 R C -0.430 175.970 176.300 0.167 0.000 1.069 43 R CA -0.407 55.754 56.100 0.102 0.000 0.941 43 R CB -0.654 29.718 30.300 0.121 0.000 0.998 43 R HN 0.581 nan 8.270 nan 0.000 0.452 44 I N 2.933 123.551 120.570 0.079 0.000 2.587 44 I HA -0.013 4.158 4.170 0.002 0.000 0.284 44 I C 0.777 176.917 176.117 0.039 0.000 1.134 44 I CA -0.363 60.966 61.300 0.048 0.000 1.410 44 I CB 0.827 38.818 38.000 -0.016 0.000 1.392 44 I HN 0.877 nan 8.210 nan 0.000 0.545 45 D N 2.180 122.601 120.400 0.034 0.000 2.277 45 D HA 0.090 4.731 4.640 0.002 0.000 0.209 45 D C 0.369 176.654 176.300 -0.025 0.000 0.970 45 D CA 0.815 54.818 54.000 0.005 0.000 0.874 45 D CB 0.698 41.492 40.800 -0.010 0.000 0.982 45 D HN 0.607 nan 8.370 nan 0.000 0.504 46 D N -1.679 118.689 120.400 -0.053 0.000 2.692 46 D HA 0.388 5.029 4.640 0.002 0.000 0.290 46 D C -1.346 174.859 176.300 -0.159 0.000 1.281 46 D CA -0.493 53.459 54.000 -0.080 0.000 0.804 46 D CB 2.039 42.800 40.800 -0.064 0.000 1.331 46 D HN -0.112 nan 8.370 nan 0.000 0.432 47 V N 0.516 120.289 119.914 -0.235 0.000 2.487 47 V HA 0.496 4.617 4.120 0.002 0.000 0.298 47 V C -0.646 175.140 176.094 -0.513 0.000 1.028 47 V CA -0.680 61.324 62.300 -0.495 0.000 0.860 47 V CB 1.854 33.180 31.823 -0.828 0.000 0.991 47 V HN 0.338 nan 8.190 nan 0.000 0.427 48 D N 3.689 123.830 120.400 -0.432 0.000 2.411 48 D HA 0.239 4.880 4.640 0.002 0.000 0.225 48 D C 0.420 176.548 176.300 -0.287 0.000 1.156 48 D CA -0.129 53.719 54.000 -0.254 0.000 0.874 48 D CB 0.887 41.595 40.800 -0.153 0.000 1.034 48 D HN 0.622 nan 8.370 nan 0.000 0.502 49 W N 2.323 123.595 121.300 -0.046 0.000 2.678 49 W HA 0.023 4.683 4.660 0.001 0.000 0.256 49 W C 1.511 178.026 176.519 -0.007 0.000 1.280 49 W CA -0.311 57.018 57.345 -0.028 0.000 1.345 49 W CB 0.185 29.628 29.460 -0.029 0.000 1.118 49 W HN 0.339 nan 8.180 nan 0.000 0.629 50 N N 0.300 119.097 118.700 0.162 0.000 2.336 50 N HA 0.080 4.821 4.740 0.002 0.000 0.189 50 N C 0.506 176.055 175.510 0.065 0.000 1.113 50 N CA 0.579 53.695 53.050 0.110 0.000 0.858 50 N CB -0.123 38.419 38.487 0.092 0.000 0.970 50 N HN 0.133 nan 8.380 nan 0.000 0.471 51 K N 0.048 120.460 120.400 0.021 0.000 2.281 51 K HA 0.695 5.016 4.320 0.002 0.000 0.242 51 K C -0.370 176.209 176.600 -0.035 0.000 0.971 51 K CA -0.638 55.648 56.287 -0.001 0.000 0.834 51 K CB 1.758 34.236 32.500 -0.037 0.000 1.181 51 K HN -0.025 nan 8.250 nan 0.000 0.435 52 T N 0.777 115.323 114.554 -0.013 0.000 2.883 52 T HA 0.547 4.898 4.350 0.002 0.000 0.301 52 T C -2.138 172.569 174.700 0.011 0.000 1.158 52 T CA -1.347 60.744 62.100 -0.016 0.000 1.007 52 T CB 1.793 70.688 68.868 0.044 0.000 1.186 52 T HN 0.330 nan 8.240 nan 0.000 0.499 53 P HA 0.040 nan 4.420 nan 0.000 0.223 53 P C 0.864 178.364 177.300 0.333 0.000 1.144 53 P CA 0.920 64.129 63.100 0.180 0.000 0.783 53 P CB 0.135 31.907 31.700 0.120 0.000 0.771 54 K N -0.551 119.975 120.400 0.210 0.000 2.211 54 K HA -0.027 4.294 4.320 0.002 0.000 0.203 54 K C 0.526 177.247 176.600 0.202 0.000 1.050 54 K CA 0.599 56.990 56.287 0.174 0.000 0.945 54 K CB -0.402 32.166 32.500 0.112 0.000 0.732 54 K HN 0.205 nan 8.250 nan 0.000 0.451 55 D N 0.259 120.827 120.400 0.281 0.000 2.368 55 D HA 0.106 4.747 4.640 0.002 0.000 0.240 55 D C 0.086 176.538 176.300 0.254 0.000 1.169 55 D CA -0.064 54.105 54.000 0.282 0.000 0.906 55 D CB 1.591 42.587 40.800 0.326 0.000 1.187 55 D HN 0.038 nan 8.370 nan 0.000 0.435 56 S N -0.501 115.251 115.700 0.085 0.000 2.638 56 S HA 0.757 5.227 4.470 0.002 0.000 0.298 56 S C -0.543 173.994 174.600 -0.105 0.000 1.111 56 S CA -0.875 57.251 58.200 -0.124 0.000 1.027 56 S CB 0.813 63.935 63.200 -0.131 0.000 1.064 56 S HN 0.519 nan 8.310 nan 0.000 0.525 57 F N -0.943 118.774 119.950 -0.388 0.000 2.577 57 F HA 0.733 5.260 4.527 -0.000 0.000 0.318 57 F C -0.331 175.343 175.800 -0.210 0.000 1.065 57 F CA -0.880 56.941 58.000 -0.299 0.000 0.929 57 F CB 0.586 39.329 39.000 -0.428 0.000 1.237 57 F HN 0.305 nan 8.300 nan 0.000 0.468 58 T N 4.533 119.085 114.554 -0.004 0.000 2.806 58 T HA 0.417 4.768 4.350 0.002 0.000 0.290 58 T C 0.290 174.993 174.700 0.006 0.000 0.966 58 T CA -0.478 61.584 62.100 -0.063 0.000 1.060 58 T CB 0.828 69.684 68.868 -0.019 0.000 0.927 58 T HN 0.535 nan 8.240 nan 0.000 0.485 59 M N 1.498 121.056 119.600 -0.070 0.000 2.219 59 M HA 0.204 4.685 4.480 0.002 0.000 0.280 59 M C 2.263 178.566 176.300 0.006 0.000 1.189 59 M CA -0.613 54.684 55.300 -0.005 0.000 1.010 59 M CB 0.462 33.033 32.600 -0.048 0.000 1.422 59 M HN 0.809 nan 8.290 nan 0.000 0.504 60 S N 0.484 116.194 115.700 0.018 0.000 2.374 60 S HA -0.196 4.275 4.470 0.002 0.000 0.227 60 S C 1.004 175.604 174.600 0.000 0.000 1.037 60 S CA 1.940 60.148 58.200 0.013 0.000 1.024 60 S CB -0.618 62.593 63.200 0.017 0.000 0.861 60 S HN 0.837 nan 8.310 nan 0.000 0.456 61 D N -0.160 120.234 120.400 -0.009 0.000 2.342 61 D HA 0.293 4.934 4.640 0.002 0.000 0.221 61 D C 1.328 177.615 176.300 -0.022 0.000 1.101 61 D CA 0.573 54.565 54.000 -0.014 0.000 0.837 61 D CB -0.232 40.559 40.800 -0.016 0.000 0.938 61 D HN 0.701 nan 8.370 nan 0.000 0.508 62 G N 0.789 109.572 108.800 -0.028 0.000 2.195 62 G HA2 -0.277 3.684 3.960 0.002 0.000 0.224 62 G HA3 -0.277 3.684 3.960 0.002 0.000 0.224 62 G C 0.184 175.049 174.900 -0.059 0.000 0.990 62 G CA 0.001 45.079 45.100 -0.036 0.000 0.639 62 G HN 0.532 nan 8.290 nan 0.000 0.514 63 K N 1.396 121.753 120.400 -0.072 0.000 2.368 63 K HA 0.343 4.664 4.320 0.002 0.000 0.282 63 K C 0.002 176.504 176.600 -0.164 0.000 1.035 63 K CA -0.016 56.211 56.287 -0.100 0.000 0.973 63 K CB 0.241 32.686 32.500 -0.091 0.000 0.957 63 K HN 0.408 nan 8.250 nan 0.000 0.474 64 E N 2.413 122.507 120.200 -0.177 0.000 2.231 64 E HA 0.471 4.822 4.350 0.002 0.000 0.277 64 E C -0.429 175.981 176.600 -0.318 0.000 0.999 64 E CA -0.438 55.807 56.400 -0.257 0.000 0.827 64 E CB 1.521 31.116 29.700 -0.174 0.000 1.101 64 E HN 0.532 nan 8.360 nan 0.000 0.393 65 I N 0.265 120.519 120.570 -0.527 0.000 2.722 65 I HA 0.367 4.538 4.170 0.002 0.000 0.295 65 I C 0.334 176.132 176.117 -0.532 0.000 1.161 65 I CA -1.070 59.937 61.300 -0.487 0.000 1.032 65 I CB 1.664 39.355 38.000 -0.514 0.000 1.244 65 I HN 0.564 nan 8.210 nan 0.000 0.421 66 T N 0.328 114.742 114.554 -0.234 0.000 2.882 66 T HA 0.517 4.868 4.350 0.002 0.000 0.287 66 T C 0.860 175.573 174.700 0.023 0.000 1.014 66 T CA 0.175 62.219 62.100 -0.093 0.000 1.049 66 T CB 0.368 69.266 68.868 0.050 0.000 1.001 66 T HN 0.666 nan 8.240 nan 0.000 0.525 67 F N 0.295 120.416 119.950 0.285 0.000 2.216 67 F HA 0.024 4.551 4.527 0.000 0.000 0.300 67 F C 2.273 178.349 175.800 0.459 0.000 1.085 67 F CA 0.909 59.177 58.000 0.446 0.000 1.326 67 F CB -0.772 38.460 39.000 0.386 0.000 1.027 67 F HN 0.427 nan 8.300 nan 0.000 0.497 68 L N 0.289 121.777 121.223 0.441 0.000 1.989 68 L HA -0.240 4.101 4.340 0.002 0.000 0.211 68 L C 2.926 179.942 176.870 0.243 0.000 1.071 68 L CA 1.983 57.006 54.840 0.304 0.000 0.749 68 L CB -1.491 40.682 42.059 0.189 0.000 0.890 68 L HN 0.291 nan 8.230 nan 0.000 0.431 69 E N -0.522 119.776 120.200 0.164 0.000 2.150 69 E HA -0.284 4.067 4.350 0.002 0.000 0.193 69 E C 1.887 178.534 176.600 0.079 0.000 0.985 69 E CA 1.263 57.713 56.400 0.083 0.000 0.814 69 E CB -1.102 28.607 29.700 0.015 0.000 0.752 69 E HN 0.607 nan 8.360 nan 0.000 0.466 70 Y N -0.237 120.069 120.300 0.010 0.000 2.114 70 Y HA -0.193 4.358 4.550 0.002 0.000 0.284 70 Y C 2.231 178.054 175.900 -0.128 0.000 1.143 70 Y CA 2.177 60.237 58.100 -0.066 0.000 1.135 70 Y CB -0.373 38.098 38.460 0.019 0.000 0.980 70 Y HN 0.321 nan 8.280 nan 0.000 0.499 71 Y N -0.042 120.343 120.300 0.141 0.000 2.314 71 Y HA -0.194 4.356 4.550 0.001 0.000 0.293 71 Y C 2.858 178.754 175.900 -0.006 0.000 1.129 71 Y CA 1.395 59.539 58.100 0.074 0.000 1.201 71 Y CB -0.475 38.071 38.460 0.144 0.000 0.999 71 Y HN 0.236 nan 8.280 nan 0.000 0.541 72 S N -0.002 115.767 115.700 0.115 0.000 2.357 72 S HA -0.164 4.307 4.470 0.002 0.000 0.221 72 S C 2.233 176.807 174.600 -0.043 0.000 1.031 72 S CA 1.269 59.499 58.200 0.049 0.000 0.982 72 S CB -0.866 62.367 63.200 0.056 0.000 0.853 72 S HN 0.419 nan 8.310 nan 0.000 0.458 73 K N 2.078 122.414 120.400 -0.107 0.000 2.097 73 K HA 0.089 4.410 4.320 0.002 0.000 0.205 73 K C 1.857 178.296 176.600 -0.269 0.000 1.050 73 K CA 1.489 57.682 56.287 -0.157 0.000 0.938 73 K CB -1.102 31.311 32.500 -0.145 0.000 0.718 73 K HN 0.548 nan 8.250 nan 0.000 0.442 74 N N -1.492 116.917 118.700 -0.485 0.000 2.402 74 N HA 0.045 4.786 4.740 0.002 0.000 0.174 74 N C 0.819 175.846 175.510 -0.804 0.000 1.027 74 N CA 1.214 53.795 53.050 -0.781 0.000 0.891 74 N CB 0.307 37.982 38.487 -1.354 0.000 1.016 74 N HN 0.629 nan 8.380 nan 0.000 0.439 75 Y N -0.977 119.218 120.300 -0.176 0.000 2.471 75 Y HA 0.317 4.867 4.550 0.001 0.000 0.249 75 Y C 1.396 177.275 175.900 -0.036 0.000 1.116 75 Y CA -0.023 58.022 58.100 -0.091 0.000 1.240 75 Y CB 0.865 39.240 38.460 -0.142 0.000 1.251 75 Y HN -0.024 nan 8.280 nan 0.000 0.527 76 G N 1.695 110.535 108.800 0.067 0.000 2.160 76 G HA2 -0.299 3.661 3.960 0.002 0.000 0.251 76 G HA3 -0.299 3.661 3.960 0.002 0.000 0.251 76 G C -0.147 174.804 174.900 0.084 0.000 1.008 76 G CA 0.133 45.268 45.100 0.058 0.000 0.724 76 G HN 0.325 nan 8.290 nan 0.000 0.514 77 I N 1.289 121.929 120.570 0.117 0.000 2.331 77 I HA 0.344 4.515 4.170 0.002 0.000 0.292 77 I C 0.328 176.505 176.117 0.100 0.000 0.998 77 I CA -0.438 60.923 61.300 0.103 0.000 1.267 77 I CB 1.667 39.719 38.000 0.087 0.000 1.386 77 I HN 0.003 nan 8.210 nan 0.000 0.476 78 T N 5.878 120.474 114.554 0.070 0.000 2.753 78 T HA 0.272 4.623 4.350 0.002 0.000 0.297 78 T C 0.034 174.763 174.700 0.048 0.000 0.981 78 T CA -0.465 61.673 62.100 0.064 0.000 0.956 78 T CB 0.953 69.851 68.868 0.050 0.000 0.936 78 T HN 0.186 nan 8.240 nan 0.000 0.463 79 V N 5.307 125.253 119.914 0.054 0.000 2.439 79 V HA 0.104 4.225 4.120 0.002 0.000 0.271 79 V C 1.248 177.358 176.094 0.026 0.000 1.040 79 V CA -0.092 62.220 62.300 0.020 0.000 1.002 79 V CB 0.548 32.389 31.823 0.030 0.000 1.000 79 V HN 0.755 nan 8.190 nan 0.000 0.477 80 K N 3.404 123.811 120.400 0.012 0.000 2.044 80 K HA 0.077 4.398 4.320 0.002 0.000 0.204 80 K C 1.271 177.880 176.600 0.015 0.000 1.049 80 K CA 1.189 57.486 56.287 0.017 0.000 0.945 80 K CB 0.019 32.527 32.500 0.014 0.000 0.724 80 K HN 0.823 nan 8.250 nan 0.000 0.440 81 E N 1.796 121.998 120.200 0.003 0.000 1.963 81 E HA 0.099 4.449 4.350 0.002 0.000 0.274 81 E C -0.308 176.298 176.600 0.010 0.000 1.061 81 E CA -0.247 56.156 56.400 0.006 0.000 0.847 81 E CB -0.085 29.612 29.700 -0.004 0.000 1.083 81 E HN 0.344 nan 8.360 nan 0.000 0.402 82 E N 0.734 120.950 120.200 0.027 0.000 2.502 82 E HA 0.055 4.406 4.350 0.002 0.000 0.194 82 E C 1.154 177.779 176.600 0.040 0.000 1.062 82 E CA 0.814 57.238 56.400 0.041 0.000 0.867 82 E CB 0.545 30.276 29.700 0.052 0.000 0.888 82 E HN 0.748 nan 8.360 nan 0.000 0.510 83 D N 1.367 121.787 120.400 0.034 0.000 2.433 83 D HA -0.007 4.634 4.640 0.002 0.000 0.211 83 D C 0.642 176.968 176.300 0.044 0.000 1.114 83 D CA -0.357 53.669 54.000 0.044 0.000 0.837 83 D CB -0.033 40.798 40.800 0.052 0.000 0.984 83 D HN 0.169 nan 8.370 nan 0.000 0.505 84 Q N 0.509 120.316 119.800 0.013 0.000 2.421 84 Q HA 0.370 4.711 4.340 0.002 0.000 0.255 84 Q C -2.367 173.600 176.000 -0.056 0.000 1.013 84 Q CA -1.229 54.568 55.803 -0.010 0.000 0.895 84 Q CB 0.746 29.453 28.738 -0.053 0.000 1.271 84 Q HN 0.151 nan 8.270 nan 0.000 0.460 85 P HA 0.220 nan 4.420 nan 0.000 0.289 85 P C -0.733 176.389 177.300 -0.296 0.000 1.299 85 P CA -0.462 62.508 63.100 -0.216 0.000 0.766 85 P CB 0.757 32.196 31.700 -0.435 0.000 1.226 86 L N -0.495 120.520 121.223 -0.348 0.000 2.346 86 L HA 0.474 4.815 4.340 0.002 0.000 0.274 86 L C 0.142 176.806 176.870 -0.342 0.000 1.007 86 L CA -1.087 53.544 54.840 -0.348 0.000 0.818 86 L CB 1.330 43.164 42.059 -0.376 0.000 1.284 86 L HN 0.171 nan 8.230 nan 0.000 0.424 87 L N 3.555 124.607 121.223 -0.285 0.000 2.292 87 L HA 0.578 4.919 4.340 0.002 0.000 0.284 87 L C 0.293 177.052 176.870 -0.185 0.000 1.065 87 L CA -0.347 54.350 54.840 -0.238 0.000 0.806 87 L CB 1.278 43.221 42.059 -0.193 0.000 1.175 87 L HN 0.538 nan 8.230 nan 0.000 0.431 88 I N 2.304 122.784 120.570 -0.150 0.000 2.321 88 I HA 0.371 4.542 4.170 0.002 0.000 0.291 88 I C -0.288 175.812 176.117 -0.028 0.000 0.998 88 I CA -0.436 60.803 61.300 -0.102 0.000 1.227 88 I CB 1.068 39.005 38.000 -0.106 0.000 1.368 88 I HN 0.839 nan 8.210 nan 0.000 0.466 89 H N 6.020 125.016 119.070 -0.123 0.000 2.638 89 H HA 0.568 5.125 4.556 0.001 0.000 0.317 89 H C -0.754 174.544 175.328 -0.050 0.000 1.006 89 H CA -0.682 55.320 56.048 -0.077 0.000 1.222 89 H CB 0.923 30.622 29.762 -0.105 0.000 1.419 89 H HN 0.780 nan 8.280 nan 0.000 0.489 90 R N 6.042 126.296 120.500 -0.409 0.000 2.280 90 R HA 0.257 4.598 4.340 0.002 0.000 0.326 90 R C -2.143 173.897 176.300 -0.433 0.000 1.080 90 R CA -1.541 54.356 56.100 -0.338 0.000 1.002 90 R CB 0.771 30.975 30.300 -0.160 0.000 1.136 90 R HN 0.527 nan 8.270 nan 0.000 0.509 106 I N 2.244 122.767 120.570 -0.078 0.000 2.315 106 I HA 0.697 4.868 4.170 0.002 0.000 0.291 106 I C -0.080 175.963 176.117 -0.124 0.000 1.006 106 I CA -0.483 60.767 61.300 -0.083 0.000 1.265 106 I CB 0.332 38.326 38.000 -0.010 0.000 1.387 106 I HN 0.446 nan 8.210 nan 0.000 0.475 107 L N 6.935 128.073 121.223 -0.142 0.000 2.305 107 L HA 0.647 4.988 4.340 0.002 0.000 0.284 107 L C -0.560 176.234 176.870 -0.126 0.000 1.013 107 L CA -0.349 54.401 54.840 -0.151 0.000 0.819 107 L CB 1.397 43.370 42.059 -0.145 0.000 1.227 107 L HN 0.476 nan 8.230 nan 0.000 0.417 108 L N 3.991 125.117 121.223 -0.161 0.000 2.342 108 L HA 0.587 4.928 4.340 0.002 0.000 0.271 108 L C -0.531 176.239 176.870 -0.166 0.000 1.008 108 L CA -0.723 54.052 54.840 -0.110 0.000 0.818 108 L CB 2.002 43.974 42.059 -0.146 0.000 1.296 108 L HN 0.401 nan 8.230 nan 0.000 0.427 109 L N 2.593 123.719 121.223 -0.161 0.000 2.292 109 L HA 0.294 4.635 4.340 0.002 0.000 0.284 109 L C -1.576 175.172 176.870 -0.205 0.000 1.065 109 L CA -1.618 53.085 54.840 -0.228 0.000 0.806 109 L CB 1.251 43.123 42.059 -0.311 0.000 1.175 109 L HN 0.353 nan 8.230 nan 0.000 0.431 110 P HA -0.192 nan 4.420 nan 0.000 0.218 110 P C 1.250 178.404 177.300 -0.243 0.000 1.148 110 P CA 0.983 63.957 63.100 -0.209 0.000 0.822 110 P CB 0.276 31.866 31.700 -0.184 0.000 0.784 111 E N -0.270 119.803 120.200 -0.211 0.000 2.204 111 E HA -0.117 4.233 4.350 0.002 0.000 0.195 111 E C 1.255 177.716 176.600 -0.231 0.000 0.990 111 E CA 0.800 57.078 56.400 -0.202 0.000 0.821 111 E CB -0.296 29.320 29.700 -0.139 0.000 0.750 111 E HN 0.232 nan 8.360 nan 0.000 0.477 112 L N 0.199 121.305 121.223 -0.194 0.000 2.693 112 L HA 0.239 4.579 4.340 0.002 0.000 0.235 112 L C 0.181 177.040 176.870 -0.018 0.000 1.127 112 L CA -0.355 54.470 54.840 -0.026 0.000 0.914 112 L CB 0.915 43.012 42.059 0.063 0.000 1.193 112 L HN -0.121 nan 8.230 nan 0.000 0.502 113 S N -0.016 115.527 115.700 -0.262 0.000 2.509 113 S HA 0.688 5.159 4.470 0.002 0.000 0.297 113 S C -0.724 173.571 174.600 -0.508 0.000 1.118 113 S CA -0.316 57.766 58.200 -0.196 0.000 1.074 113 S CB 1.354 64.474 63.200 -0.133 0.000 1.038 113 S HN -0.056 nan 8.310 nan 0.000 0.498 114 F N 1.545 121.475 119.950 -0.033 0.000 2.551 114 F HA 0.486 5.015 4.527 0.003 0.000 0.316 114 F C 0.429 176.212 175.800 -0.028 0.000 1.089 114 F CA -1.082 56.901 58.000 -0.028 0.000 0.915 114 F CB 1.209 40.191 39.000 -0.030 0.000 1.186 114 F HN 0.240 nan 8.300 nan 0.000 0.456 115 M N 1.416 121.088 119.600 0.121 0.000 2.243 115 M HA 0.142 4.623 4.480 0.002 0.000 0.341 115 M C 1.195 177.540 176.300 0.075 0.000 1.130 115 M CA 0.156 55.495 55.300 0.066 0.000 1.162 115 M CB 0.885 33.508 32.600 0.040 0.000 1.497 115 M HN 0.827 nan 8.290 nan 0.000 0.456 116 T N -1.798 112.779 114.554 0.038 0.000 3.100 116 T HA 0.289 4.640 4.350 0.002 0.000 0.253 116 T C 0.874 175.583 174.700 0.015 0.000 1.118 116 T CA 0.456 62.568 62.100 0.020 0.000 1.058 116 T CB 0.051 68.919 68.868 0.000 0.000 0.953 116 T HN 0.830 nan 8.240 nan 0.000 0.515 117 G N 0.764 109.576 108.800 0.021 0.000 3.321 117 G HA2 0.649 4.610 3.960 0.002 0.000 0.169 117 G HA3 0.649 4.610 3.960 0.002 0.000 0.169 117 G C -0.807 174.108 174.900 0.025 0.000 1.153 117 G CA -0.925 44.185 45.100 0.018 0.000 1.007 117 G HN 0.338 nan 8.290 nan 0.000 0.668 118 I N 0.000 120.582 120.570 0.020 0.000 2.984 118 I HA 0.000 4.171 4.170 0.002 0.000 0.288 118 I CA 0.000 61.308 61.300 0.014 0.000 1.566 118 I CB 0.000 38.007 38.000 0.012 0.000 1.214 118 I HN 0.000 nan 8.210 nan 0.000 0.494