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 1gyo_1_A DATA FIRST_RESID 1 DATA SEQUENCE LDVPCKVVIT APEGEDPHPR FGKVEMSHAK HRNVSCVSCH HMFDGCGDFQ DATA SEQUENCE KCADCHIDRD DRSYERGFYK AWHSESEISC RGCHKAMKAK NEQTGPIGCL DATA SEQUENCE QGCHEA 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.843 176.870 -0.044 0.000 1.165 1 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 1 L CB 0.000 42.053 42.059 -0.011 0.000 0.961 2 D N 3.284 123.651 120.400 -0.056 0.000 2.471 2 D HA 0.521 5.165 4.640 0.007 0.000 0.245 2 D C -1.196 175.027 176.300 -0.128 0.000 1.116 2 D CA -0.081 53.873 54.000 -0.075 0.000 0.853 2 D CB 1.856 42.630 40.800 -0.044 0.000 1.123 2 D HN 0.321 nan 8.370 nan 0.000 0.540 3 V N 6.653 126.448 119.914 -0.198 0.000 2.372 3 V HA 0.305 4.429 4.120 0.007 0.000 0.261 3 V C -1.658 174.291 176.094 -0.242 0.000 1.055 3 V CA -1.222 60.870 62.300 -0.346 0.000 0.930 3 V CB 0.658 32.183 31.823 -0.497 0.000 1.031 3 V HN 0.538 nan 8.190 nan 0.000 0.479 4 P HA 0.109 nan 4.420 nan 0.000 0.268 4 P C 0.757 178.106 177.300 0.081 0.000 1.204 4 P CA -0.120 62.981 63.100 0.002 0.000 0.768 4 P CB 0.877 32.616 31.700 0.065 0.000 0.842 5 C N 2.969 122.302 119.300 0.054 0.000 2.435 5 C HA -0.028 4.436 4.460 0.007 0.000 0.279 5 C C 1.157 176.213 174.990 0.110 0.000 1.321 5 C CA 0.992 60.061 59.018 0.084 0.000 1.752 5 C CB -0.980 26.781 27.740 0.035 0.000 1.959 5 C HN 0.559 nan 8.230 nan 0.000 0.500 6 K N -0.070 120.379 120.400 0.081 0.000 2.427 6 K HA 0.588 4.911 4.320 0.007 0.000 0.252 6 K C -0.953 175.677 176.600 0.050 0.000 0.931 6 K CA -0.215 56.103 56.287 0.051 0.000 0.793 6 K CB 2.275 34.787 32.500 0.021 0.000 1.211 6 K HN 0.075 nan 8.250 nan 0.000 0.426 7 V N -0.864 119.062 119.914 0.021 0.000 2.715 7 V HA 0.667 4.791 4.120 0.007 0.000 0.310 7 V C -0.568 175.510 176.094 -0.027 0.000 1.054 7 V CA -0.872 61.436 62.300 0.014 0.000 0.928 7 V CB 1.808 33.645 31.823 0.024 0.000 1.007 7 V HN 0.412 nan 8.190 nan 0.000 0.437 8 V N 5.303 125.207 119.914 -0.017 0.000 2.357 8 V HA 0.496 4.620 4.120 0.007 0.000 0.284 8 V C -0.002 176.066 176.094 -0.043 0.000 1.018 8 V CA -0.297 61.981 62.300 -0.037 0.000 0.841 8 V CB 1.177 32.991 31.823 -0.015 0.000 0.991 8 V HN 0.792 nan 8.190 nan 0.000 0.437 9 I N 4.485 124.990 120.570 -0.109 0.000 2.331 9 I HA 0.582 4.756 4.170 0.007 0.000 0.292 9 I C 0.447 176.506 176.117 -0.096 0.000 0.998 9 I CA 0.330 61.535 61.300 -0.158 0.000 1.267 9 I CB 1.710 39.456 38.000 -0.424 0.000 1.386 9 I HN 0.680 nan 8.210 nan 0.000 0.476 10 T N 3.699 118.269 114.554 0.027 0.000 2.590 10 T HA 0.702 5.056 4.350 0.007 0.000 0.282 10 T C -0.534 174.311 174.700 0.242 0.000 0.989 10 T CA -0.279 61.887 62.100 0.110 0.000 1.091 10 T CB 1.288 70.200 68.868 0.073 0.000 1.460 10 T HN 0.634 nan 8.240 nan 0.000 0.499 11 A N 1.712 124.610 122.820 0.131 0.000 2.448 11 A HA 0.562 4.886 4.320 0.007 0.000 0.239 11 A C -2.355 175.206 177.584 -0.038 0.000 1.080 11 A CA -0.663 51.319 52.037 -0.091 0.000 0.779 11 A CB -0.982 17.954 19.000 -0.106 0.000 1.026 11 A HN 0.630 nan 8.150 nan 0.000 0.499 12 P HA 0.121 nan 4.420 nan 0.000 0.267 12 P C -0.232 177.084 177.300 0.026 0.000 1.200 12 P CA 0.025 63.136 63.100 0.017 0.000 0.772 12 P CB 0.321 32.007 31.700 -0.023 0.000 0.855 13 E N 1.877 122.115 120.200 0.064 0.000 2.652 13 E HA 0.150 4.503 4.350 0.007 0.000 0.255 13 E C 1.365 177.984 176.600 0.032 0.000 0.952 13 E CA 1.839 58.270 56.400 0.052 0.000 0.947 13 E CB -0.843 28.894 29.700 0.062 0.000 0.912 13 E HN 0.700 nan 8.360 nan 0.000 0.489 14 G N 3.569 112.384 108.800 0.024 0.000 2.217 14 G HA2 -0.278 3.686 3.960 0.007 0.000 0.246 14 G HA3 -0.278 3.686 3.960 0.007 0.000 0.246 14 G C 0.017 174.921 174.900 0.007 0.000 0.990 14 G CA 0.299 45.409 45.100 0.017 0.000 0.627 14 G HN 0.554 nan 8.290 nan 0.000 0.522 15 E N 0.755 120.953 120.200 -0.003 0.000 2.227 15 E HA 0.459 4.813 4.350 0.007 0.000 0.268 15 E C -1.007 175.585 176.600 -0.014 0.000 0.990 15 E CA -0.966 55.424 56.400 -0.017 0.000 0.856 15 E CB 0.926 30.598 29.700 -0.046 0.000 1.159 15 E HN 0.163 nan 8.360 nan 0.000 0.401 16 D N 3.002 123.394 120.400 -0.013 0.000 2.350 16 D HA 0.142 4.786 4.640 0.007 0.000 0.249 16 D C -2.001 174.301 176.300 0.004 0.000 1.119 16 D CA -1.284 52.714 54.000 -0.005 0.000 0.886 16 D CB 0.457 41.252 40.800 -0.010 0.000 1.195 16 D HN 0.142 nan 8.370 nan 0.000 0.437 17 P HA -0.032 nan 4.420 nan 0.000 0.272 17 P C 0.129 177.488 177.300 0.098 0.000 1.223 17 P CA -0.197 62.949 63.100 0.075 0.000 0.784 17 P CB 0.591 32.339 31.700 0.080 0.000 0.923 18 H N 4.048 123.175 119.070 0.096 0.000 3.001 18 H HA -0.010 4.550 4.556 0.006 0.000 0.334 18 H C -1.174 174.217 175.328 0.105 0.000 1.034 18 H CA -0.633 55.489 56.048 0.124 0.000 1.420 18 H CB 0.598 30.485 29.762 0.207 0.000 1.405 18 H HN 0.251 nan 8.280 nan 0.000 0.593 19 P HA -0.043 nan 4.420 nan 0.000 0.226 19 P C 1.141 178.502 177.300 0.102 0.000 1.153 19 P CA 1.060 64.139 63.100 -0.034 0.000 0.777 19 P CB 0.371 32.006 31.700 -0.108 0.000 0.794 20 R N -2.195 118.517 120.500 0.353 0.000 2.435 20 R HA 0.239 4.583 4.340 0.007 0.000 0.221 20 R C 0.450 176.685 176.300 -0.108 0.000 0.885 20 R CA 0.077 56.266 56.100 0.149 0.000 1.018 20 R CB 0.421 30.825 30.300 0.172 0.000 1.259 20 R HN -0.061 nan 8.270 nan 0.000 0.597 21 F N -0.414 119.640 119.950 0.175 0.000 2.881 21 F HA 0.413 4.943 4.527 0.006 0.000 0.343 21 F C 1.237 177.109 175.800 0.120 0.000 1.233 21 F CA -0.390 57.554 58.000 -0.093 0.000 1.262 21 F CB 1.480 40.138 39.000 -0.570 0.000 0.980 21 F HN 0.085 nan 8.300 nan 0.000 0.506 22 G N -0.023 108.934 108.800 0.262 0.000 2.603 22 G HA2 0.060 4.024 3.960 0.007 0.000 0.214 22 G HA3 0.060 4.024 3.960 0.007 0.000 0.214 22 G C 0.578 175.580 174.900 0.170 0.000 1.140 22 G CA 0.165 45.410 45.100 0.242 0.000 0.800 22 G HN 0.154 nan 8.290 nan 0.000 0.533 23 K N -0.342 120.136 120.400 0.130 0.000 2.501 23 K HA 0.597 4.921 4.320 0.007 0.000 0.252 23 K C -1.770 174.827 176.600 -0.005 0.000 0.934 23 K CA -0.569 55.745 56.287 0.045 0.000 0.797 23 K CB 3.433 35.947 32.500 0.024 0.000 1.270 23 K HN -0.102 nan 8.250 nan 0.000 0.431 24 V N 2.165 122.013 119.914 -0.109 0.000 2.686 24 V HA 0.252 4.376 4.120 0.007 0.000 0.306 24 V C -0.726 175.265 176.094 -0.172 0.000 1.065 24 V CA -0.947 61.237 62.300 -0.193 0.000 0.894 24 V CB 2.036 33.640 31.823 -0.365 0.000 1.004 24 V HN 0.725 nan 8.190 nan 0.000 0.424 25 E N 4.220 124.342 120.200 -0.129 0.000 2.266 25 E HA 0.595 4.948 4.350 0.007 0.000 0.277 25 E C -0.681 175.856 176.600 -0.105 0.000 1.018 25 E CA -0.480 55.862 56.400 -0.097 0.000 0.840 25 E CB 2.096 31.761 29.700 -0.059 0.000 1.082 25 E HN 0.509 nan 8.360 nan 0.000 0.395 26 M N 1.952 121.492 119.600 -0.100 0.000 2.386 26 M HA 0.226 4.709 4.480 0.007 0.000 0.293 26 M C -1.237 175.027 176.300 -0.060 0.000 1.120 26 M CA -0.535 54.712 55.300 -0.088 0.000 0.909 26 M CB 2.248 34.733 32.600 -0.193 0.000 1.661 26 M HN 0.450 nan 8.290 nan 0.000 0.452 27 S N 1.669 117.387 115.700 0.031 0.000 2.422 27 S HA 0.293 4.767 4.470 0.007 0.000 0.298 27 S C 0.402 175.069 174.600 0.112 0.000 1.118 27 S CA -0.237 57.996 58.200 0.055 0.000 1.083 27 S CB 0.424 63.650 63.200 0.043 0.000 0.971 27 S HN 0.882 nan 8.310 nan 0.000 0.478 28 H N 3.632 122.747 119.070 0.075 0.000 2.421 28 H HA 0.021 4.573 4.556 -0.007 0.000 0.298 28 H C 2.228 177.594 175.328 0.064 0.000 1.087 28 H CA 1.798 57.886 56.048 0.065 0.000 1.330 28 H CB 0.113 29.873 29.762 -0.002 0.000 1.388 28 H HN 0.750 nan 8.280 nan 0.000 0.526 29 A N 1.139 124.046 122.820 0.145 0.000 1.883 29 A HA -0.185 4.139 4.320 0.007 0.000 0.217 29 A C 2.080 179.683 177.584 0.033 0.000 1.186 29 A CA 1.483 53.561 52.037 0.069 0.000 0.624 29 A CB -0.130 18.891 19.000 0.035 0.000 0.822 29 A HN 0.165 nan 8.150 nan 0.000 0.444 30 K N -0.457 119.944 120.400 0.002 0.000 2.211 30 K HA -0.101 4.223 4.320 0.007 0.000 0.203 30 K C 0.804 177.284 176.600 -0.200 0.000 1.050 30 K CA 1.244 57.462 56.287 -0.116 0.000 0.945 30 K CB -0.432 31.954 32.500 -0.190 0.000 0.732 30 K HN 0.747 nan 8.250 nan 0.000 0.451 31 H N 0.257 119.329 119.070 0.004 0.000 2.567 31 H HA 0.112 4.668 4.556 0.001 0.000 0.294 31 H C 1.547 176.893 175.328 0.031 0.000 1.050 31 H CA -0.116 55.939 56.048 0.013 0.000 1.168 31 H CB 0.125 29.886 29.762 -0.002 0.000 1.422 31 H HN 0.180 nan 8.280 nan 0.000 0.562 32 R N 0.036 120.592 120.500 0.093 0.000 2.241 32 R HA -0.051 4.293 4.340 0.007 0.000 0.224 32 R C 0.318 176.652 176.300 0.055 0.000 1.101 32 R CA 1.180 57.322 56.100 0.070 0.000 0.995 32 R CB -0.005 30.317 30.300 0.036 0.000 0.870 32 R HN 0.155 nan 8.270 nan 0.000 0.463 33 N N 0.765 119.494 118.700 0.048 0.000 2.322 33 N HA 0.084 4.828 4.740 0.007 0.000 0.194 33 N C -0.744 174.803 175.510 0.061 0.000 1.126 33 N CA 0.159 53.234 53.050 0.041 0.000 0.845 33 N CB 1.047 39.547 38.487 0.021 0.000 0.976 33 N HN -0.003 nan 8.380 nan 0.000 0.475 34 V N 1.639 121.608 119.914 0.091 0.000 2.398 34 V HA 0.198 4.322 4.120 0.007 0.000 0.286 34 V C 0.568 176.718 176.094 0.093 0.000 1.026 34 V CA -1.073 61.288 62.300 0.101 0.000 0.868 34 V CB 1.441 33.352 31.823 0.147 0.000 0.982 34 V HN 0.184 nan 8.190 nan 0.000 0.443 35 S N 3.252 119.003 115.700 0.085 0.000 2.568 35 S HA 0.004 4.478 4.470 0.007 0.000 0.282 35 S C 1.360 176.033 174.600 0.121 0.000 1.338 35 S CA -0.259 57.998 58.200 0.095 0.000 1.045 35 S CB 0.592 63.850 63.200 0.096 0.000 0.873 35 S HN 0.786 nan 8.310 nan 0.000 0.516 36 C N 2.052 121.435 119.300 0.138 0.000 2.401 36 C HA -0.096 4.368 4.460 0.007 0.000 0.276 36 C C 2.728 177.893 174.990 0.291 0.000 1.233 36 C CA 0.610 59.749 59.018 0.202 0.000 1.753 36 C CB -1.740 26.082 27.740 0.137 0.000 2.029 36 C HN 0.865 nan 8.230 nan 0.000 0.478 37 V N 1.193 121.267 119.914 0.267 0.000 2.970 37 V HA -0.126 3.998 4.120 0.007 0.000 0.260 37 V C 2.305 178.515 176.094 0.194 0.000 1.100 37 V CA 2.058 64.524 62.300 0.277 0.000 1.122 37 V CB -0.483 31.490 31.823 0.249 0.000 0.721 37 V HN 0.634 nan 8.190 nan 0.000 0.483 38 S N -1.127 114.653 115.700 0.133 0.000 2.399 38 S HA -0.198 4.276 4.470 0.007 0.000 0.231 38 S C 1.765 176.384 174.600 0.031 0.000 1.022 38 S CA 1.755 59.999 58.200 0.073 0.000 0.983 38 S CB -0.325 62.906 63.200 0.052 0.000 0.803 38 S HN 0.801 nan 8.310 nan 0.000 0.480 39 C N -0.424 118.886 119.300 0.016 0.000 2.480 39 C HA 0.194 4.658 4.460 0.007 0.000 0.304 39 C C 1.113 176.076 174.990 -0.045 0.000 1.399 39 C CA -0.456 58.498 59.018 -0.106 0.000 1.900 39 C CB -0.848 26.727 27.740 -0.276 0.000 2.194 39 C HN 0.535 nan 8.230 nan 0.000 0.550 40 H N 2.239 121.399 119.070 0.149 0.000 2.970 40 H HA 0.050 4.607 4.556 0.002 0.000 0.226 40 H C 1.148 176.567 175.328 0.152 0.000 1.909 40 H CA 0.446 56.600 56.048 0.177 0.000 1.388 40 H CB -0.629 29.320 29.762 0.313 0.000 1.773 40 H HN 0.789 nan 8.280 nan 0.000 0.559 41 H N -0.987 118.172 119.070 0.150 0.000 2.521 41 H HA -0.022 4.537 4.556 0.006 0.000 0.286 41 H C 1.383 176.774 175.328 0.105 0.000 1.034 41 H CA 0.659 56.770 56.048 0.105 0.000 1.278 41 H CB 0.268 30.050 29.762 0.033 0.000 1.386 41 H HN 0.204 nan 8.280 nan 0.000 0.567 42 M N 0.090 119.493 119.600 -0.328 0.000 2.502 42 M HA 0.125 4.609 4.480 0.007 0.000 0.243 42 M C -0.116 176.149 176.300 -0.059 0.000 1.130 42 M CA -0.196 54.976 55.300 -0.213 0.000 1.055 42 M CB -0.593 31.832 32.600 -0.290 0.000 1.457 42 M HN 0.238 nan 8.290 nan 0.000 0.488 43 F N 3.700 123.581 119.950 -0.114 0.000 2.456 43 F HA 0.202 4.736 4.527 0.012 0.000 0.358 43 F C -0.167 175.571 175.800 -0.104 0.000 1.095 43 F CA -0.691 57.201 58.000 -0.179 0.000 1.216 43 F CB 0.411 39.263 39.000 -0.248 0.000 1.125 43 F HN 0.166 nan 8.300 nan 0.000 0.549 44 D N 4.050 123.923 120.400 -0.878 0.000 2.358 44 D HA 0.438 5.082 4.640 0.007 0.000 0.253 44 D C 0.575 176.414 176.300 -0.769 0.000 1.288 44 D CA -0.175 53.479 54.000 -0.577 0.000 0.950 44 D CB 0.701 41.329 40.800 -0.286 0.000 1.197 44 D HN 0.854 nan 8.370 nan 0.000 0.550 45 G N 1.838 110.201 108.800 -0.728 0.000 3.329 45 G HA2 -0.293 3.671 3.960 0.007 0.000 0.220 45 G HA3 -0.293 3.671 3.960 0.007 0.000 0.220 45 G C 0.424 175.115 174.900 -0.348 0.000 1.358 45 G CA 0.786 45.664 45.100 -0.369 0.000 0.856 45 G HN 1.548 nan 8.290 nan 0.000 0.551 46 C N -1.690 117.273 119.300 -0.561 0.000 3.318 46 C HA 1.062 5.526 4.460 0.007 0.000 0.322 46 C C 0.962 175.781 174.990 -0.285 0.000 1.398 46 C CA 0.499 59.392 59.018 -0.210 0.000 1.339 46 C CB 1.313 29.005 27.740 -0.081 0.000 1.668 46 C HN 2.842 nan 8.230 nan 0.000 0.462 47 G N 0.943 109.717 108.800 -0.043 0.000 2.337 47 G HA2 0.275 4.239 3.960 0.007 0.000 0.197 47 G HA3 0.275 4.239 3.960 0.007 0.000 0.197 47 G C -2.048 172.861 174.900 0.015 0.000 1.238 47 G CA 0.034 45.103 45.100 -0.052 0.000 1.119 47 G HN 0.967 nan 8.290 nan 0.000 0.514 48 D N 0.007 120.382 120.400 -0.042 0.000 2.248 48 D HA 0.620 5.264 4.640 0.007 0.000 0.246 48 D C -0.580 175.603 176.300 -0.195 0.000 1.027 48 D CA -0.215 53.751 54.000 -0.057 0.000 0.853 48 D CB 1.171 41.973 40.800 0.003 0.000 1.243 48 D HN 0.230 nan 8.370 nan 0.000 0.462 49 F N 1.827 121.755 119.950 -0.036 0.000 2.451 49 F HA 0.161 4.696 4.527 0.014 0.000 0.356 49 F C 1.251 177.046 175.800 -0.008 0.000 1.178 49 F CA -0.465 57.437 58.000 -0.164 0.000 1.210 49 F CB 0.294 39.020 39.000 -0.456 0.000 1.504 49 F HN -0.068 nan 8.300 nan 0.000 0.598 50 Q N 2.694 122.600 119.800 0.176 0.000 2.340 50 Q HA 0.191 4.535 4.340 0.007 0.000 0.249 50 Q C 0.086 176.229 176.000 0.238 0.000 0.957 50 Q CA -0.568 55.337 55.803 0.170 0.000 0.882 50 Q CB 1.193 30.002 28.738 0.118 0.000 1.235 50 Q HN 0.463 nan 8.270 nan 0.000 0.439 51 K N 0.735 121.259 120.400 0.207 0.000 2.436 51 K HA -0.028 4.296 4.320 0.007 0.000 0.275 51 K C 0.747 177.490 176.600 0.238 0.000 0.999 51 K CA -0.450 55.978 56.287 0.235 0.000 0.980 51 K CB 0.494 33.119 32.500 0.208 0.000 0.919 51 K HN 0.753 nan 8.250 nan 0.000 0.484 52 C N 1.772 121.231 119.300 0.266 0.000 2.413 52 C HA -0.161 4.303 4.460 0.007 0.000 0.276 52 C C 2.372 177.535 174.990 0.288 0.000 1.248 52 C CA 1.117 60.261 59.018 0.210 0.000 1.742 52 C CB -1.028 26.702 27.740 -0.017 0.000 2.017 52 C HN 0.920 nan 8.230 nan 0.000 0.481 53 A N 0.583 123.623 122.820 0.367 0.000 2.239 53 A HA -0.070 4.254 4.320 0.007 0.000 0.209 53 A C 1.445 179.174 177.584 0.243 0.000 1.171 53 A CA 1.171 53.443 52.037 0.392 0.000 0.768 53 A CB -0.492 18.795 19.000 0.479 0.000 0.790 53 A HN 0.534 nan 8.150 nan 0.000 0.478 54 D N -0.783 119.731 120.400 0.190 0.000 2.218 54 D HA -0.103 4.541 4.640 0.007 0.000 0.204 54 D C 1.544 177.897 176.300 0.089 0.000 0.976 54 D CA 1.438 55.513 54.000 0.124 0.000 0.853 54 D CB -0.093 40.769 40.800 0.104 0.000 0.939 54 D HN 0.530 nan 8.370 nan 0.000 0.481 55 C N -1.474 117.875 119.300 0.083 0.000 2.553 55 C HA 0.122 4.586 4.460 0.007 0.000 0.447 55 C C 0.979 175.914 174.990 -0.091 0.000 1.351 55 C CA -0.403 58.595 59.018 -0.033 0.000 2.354 55 C CB -0.294 27.367 27.740 -0.131 0.000 2.905 55 C HN 0.323 nan 8.230 nan 0.000 0.554 56 H N 2.840 121.951 119.070 0.069 0.000 2.998 56 H HA 0.234 4.794 4.556 0.007 0.000 0.241 56 H C 1.110 176.598 175.328 0.265 0.000 1.852 56 H CA 0.485 56.584 56.048 0.086 0.000 1.419 56 H CB -0.064 29.658 29.762 -0.067 0.000 1.793 56 H HN 0.640 nan 8.280 nan 0.000 0.553 57 I N -2.018 118.708 120.570 0.261 0.000 3.339 57 I HA 0.118 4.291 4.170 0.007 0.000 0.285 57 I C 0.643 176.888 176.117 0.214 0.000 1.201 57 I CA -0.170 61.265 61.300 0.226 0.000 1.434 57 I CB 0.156 38.238 38.000 0.137 0.000 1.152 57 I HN 0.050 nan 8.210 nan 0.000 0.443 58 D N 2.392 122.943 120.400 0.252 0.000 2.425 58 D HA 0.077 4.721 4.640 0.007 0.000 0.247 58 D C 0.587 177.043 176.300 0.261 0.000 1.147 58 D CA 0.257 54.398 54.000 0.236 0.000 0.879 58 D CB 0.737 41.727 40.800 0.316 0.000 1.179 58 D HN 0.162 nan 8.370 nan 0.000 0.456 59 R N 2.449 123.054 120.500 0.176 0.000 2.565 59 R HA 0.131 4.475 4.340 0.007 0.000 0.347 59 R C 0.262 176.636 176.300 0.124 0.000 1.010 59 R CA -0.271 55.936 56.100 0.179 0.000 1.126 59 R CB 0.573 30.933 30.300 0.100 0.000 1.331 59 R HN 0.392 nan 8.270 nan 0.000 0.552 60 D N 1.357 121.817 120.400 0.100 0.000 2.219 60 D HA -0.094 4.550 4.640 0.007 0.000 0.205 60 D C 0.361 176.687 176.300 0.043 0.000 0.970 60 D CA 1.468 55.499 54.000 0.053 0.000 0.851 60 D CB 0.163 40.978 40.800 0.024 0.000 0.943 60 D HN 0.389 nan 8.370 nan 0.000 0.488 61 D N -2.240 118.202 120.400 0.070 0.000 2.744 61 D HA 0.288 4.932 4.640 0.007 0.000 0.304 61 D C -0.133 176.201 176.300 0.057 0.000 1.179 61 D CA -0.773 53.250 54.000 0.039 0.000 1.024 61 D CB 0.848 41.667 40.800 0.032 0.000 1.453 61 D HN -0.259 nan 8.370 nan 0.000 0.529 62 R N -0.445 120.038 120.500 -0.027 0.000 2.613 62 R HA 0.386 4.729 4.340 0.007 0.000 0.361 62 R C 0.103 176.445 176.300 0.071 0.000 1.072 62 R CA -0.109 55.945 56.100 -0.076 0.000 1.089 62 R CB 0.483 30.430 30.300 -0.588 0.000 1.343 62 R HN 0.317 nan 8.270 nan 0.000 0.571 63 S N -0.448 115.320 115.700 0.113 0.000 2.665 63 S HA 0.044 4.518 4.470 0.007 0.000 0.240 63 S C -0.138 174.577 174.600 0.192 0.000 1.081 63 S CA -0.287 57.986 58.200 0.121 0.000 0.887 63 S CB 0.137 63.384 63.200 0.079 0.000 0.805 63 S HN 0.289 nan 8.310 nan 0.000 0.486 64 Y N 4.232 124.571 120.300 0.064 0.000 2.650 64 Y HA 0.102 4.656 4.550 0.007 0.000 0.331 64 Y C 1.002 176.946 175.900 0.073 0.000 1.165 64 Y CA -0.812 57.323 58.100 0.059 0.000 1.473 64 Y CB 0.163 38.660 38.460 0.062 0.000 1.224 64 Y HN 0.128 nan 8.280 nan 0.000 0.533 65 E N 3.560 123.702 120.200 -0.096 0.000 2.265 65 E HA -0.137 4.217 4.350 0.007 0.000 0.196 65 E C 1.360 177.781 176.600 -0.298 0.000 0.996 65 E CA 1.329 57.631 56.400 -0.163 0.000 0.832 65 E CB -0.001 29.633 29.700 -0.110 0.000 0.756 65 E HN 0.625 nan 8.360 nan 0.000 0.491 66 R N 0.185 120.197 120.500 -0.813 0.000 2.317 66 R HA 0.202 4.546 4.340 0.007 0.000 0.208 66 R C 0.818 176.834 176.300 -0.472 0.000 0.914 66 R CA 0.140 55.784 56.100 -0.760 0.000 1.060 66 R CB 0.640 30.402 30.300 -0.896 0.000 1.015 66 R HN 0.041 nan 8.270 nan 0.000 0.498 67 G N -0.454 108.235 108.800 -0.185 0.000 2.537 67 G HA2 0.081 4.045 3.960 0.007 0.000 0.297 67 G HA3 0.081 4.045 3.960 0.007 0.000 0.297 67 G C 0.005 175.101 174.900 0.326 0.000 1.310 67 G CA -0.592 44.634 45.100 0.211 0.000 1.027 67 G HN 0.043 nan 8.290 nan 0.000 0.505 68 F N -0.690 119.396 119.950 0.227 0.000 2.084 68 F HA -0.044 4.485 4.527 0.003 0.000 0.296 68 F C 2.303 178.221 175.800 0.198 0.000 1.111 68 F CA 1.630 59.771 58.000 0.235 0.000 1.224 68 F CB -0.353 38.850 39.000 0.339 0.000 0.991 68 F HN 0.471 nan 8.300 nan 0.000 0.471 69 Y N 1.275 121.742 120.300 0.278 0.000 2.165 69 Y HA -0.214 4.341 4.550 0.008 0.000 0.286 69 Y C 2.288 178.247 175.900 0.099 0.000 1.155 69 Y CA 1.893 60.147 58.100 0.256 0.000 1.164 69 Y CB -0.283 38.316 38.460 0.232 0.000 0.978 69 Y HN -0.121 nan 8.280 nan 0.000 0.513 70 K N 0.060 120.519 120.400 0.099 0.000 2.283 70 K HA -0.045 4.279 4.320 0.007 0.000 0.202 70 K C 2.177 178.531 176.600 -0.409 0.000 1.048 70 K CA 0.843 57.090 56.287 -0.066 0.000 0.948 70 K CB -0.547 31.953 32.500 0.000 0.000 0.742 70 K HN 0.430 nan 8.250 nan 0.000 0.458 71 A N 0.012 122.334 122.820 -0.831 0.000 1.978 71 A HA -0.158 4.166 4.320 0.007 0.000 0.220 71 A C 1.630 178.497 177.584 -1.194 0.000 1.170 71 A CA 1.266 52.464 52.037 -1.399 0.000 0.636 71 A CB -0.645 17.000 19.000 -2.258 0.000 0.810 71 A HN 0.469 nan 8.150 nan 0.000 0.448 72 W N -2.859 118.062 121.300 -0.631 0.000 2.915 72 W HA 0.281 4.948 4.660 0.012 0.000 0.276 72 W C 1.370 177.346 176.519 -0.904 0.000 1.215 72 W CA 0.586 57.429 57.345 -0.836 0.000 1.514 72 W CB 0.055 28.865 29.460 -1.083 0.000 1.017 72 W HN 0.435 nan 8.180 nan 0.000 0.598 73 H N -1.515 117.380 119.070 -0.293 0.000 3.058 73 H HA 0.251 4.811 4.556 0.007 0.000 0.266 73 H C 1.088 176.331 175.328 -0.141 0.000 1.135 73 H CA -0.114 55.786 56.048 -0.247 0.000 1.174 73 H CB 0.271 29.768 29.762 -0.440 0.000 1.581 73 H HN -0.190 nan 8.280 nan 0.000 0.553 74 S N 0.842 116.504 115.700 -0.064 0.000 2.587 74 S HA -0.079 4.394 4.470 0.007 0.000 0.260 74 S C 1.901 176.480 174.600 -0.036 0.000 1.353 74 S CA 0.127 58.306 58.200 -0.034 0.000 0.995 74 S CB 0.861 64.000 63.200 -0.102 0.000 0.912 74 S HN 0.656 nan 8.310 nan 0.000 0.568 75 E N 1.822 122.010 120.200 -0.020 0.000 2.204 75 E HA -0.068 4.286 4.350 0.007 0.000 0.195 75 E C 0.760 177.331 176.600 -0.048 0.000 0.990 75 E CA 1.223 57.609 56.400 -0.023 0.000 0.821 75 E CB -0.388 29.305 29.700 -0.012 0.000 0.750 75 E HN 0.372 nan 8.360 nan 0.000 0.477 76 S N 0.257 115.913 115.700 -0.074 0.000 2.558 76 S HA -0.082 4.392 4.470 0.007 0.000 0.293 76 S C 0.557 175.091 174.600 -0.110 0.000 1.292 76 S CA 0.044 58.184 58.200 -0.100 0.000 1.063 76 S CB 0.463 63.575 63.200 -0.146 0.000 0.831 76 S HN 0.400 nan 8.310 nan 0.000 0.499 77 E N 3.586 123.732 120.200 -0.090 0.000 2.511 77 E HA -0.005 4.349 4.350 0.007 0.000 0.196 77 E C 1.215 177.749 176.600 -0.109 0.000 1.066 77 E CA 0.371 56.721 56.400 -0.082 0.000 0.871 77 E CB -0.078 29.595 29.700 -0.045 0.000 0.863 77 E HN 0.746 nan 8.360 nan 0.000 0.520 78 I N 0.919 121.398 120.570 -0.150 0.000 2.617 78 I HA -0.120 4.054 4.170 0.007 0.000 0.256 78 I C 1.456 177.433 176.117 -0.234 0.000 1.167 78 I CA 0.084 61.274 61.300 -0.184 0.000 1.469 78 I CB -0.107 37.737 38.000 -0.260 0.000 1.098 78 I HN -0.011 nan 8.210 nan 0.000 0.436 79 S N -0.408 115.141 115.700 -0.253 0.000 2.617 79 S HA 0.093 4.566 4.470 0.007 0.000 0.269 79 S C 1.340 175.763 174.600 -0.295 0.000 1.292 79 S CA -0.903 57.117 58.200 -0.301 0.000 1.010 79 S CB 1.469 64.491 63.200 -0.297 0.000 0.944 79 S HN 0.280 nan 8.310 nan 0.000 0.536 80 C N 1.647 120.755 119.300 -0.320 0.000 2.388 80 C HA -0.080 4.384 4.460 0.007 0.000 0.277 80 C C 2.851 177.500 174.990 -0.568 0.000 1.210 80 C CA 1.300 60.049 59.018 -0.448 0.000 1.743 80 C CB -1.577 25.956 27.740 -0.345 0.000 2.047 80 C HN 1.071 nan 8.230 nan 0.000 0.458 81 R N 0.862 121.168 120.500 -0.324 0.000 2.119 81 R HA -0.008 4.336 4.340 0.007 0.000 0.222 81 R C 2.337 178.570 176.300 -0.112 0.000 1.088 81 R CA 1.399 57.400 56.100 -0.165 0.000 0.984 81 R CB -0.563 29.718 30.300 -0.032 0.000 0.884 81 R HN 0.587 nan 8.270 nan 0.000 0.447 82 G N 0.087 108.808 108.800 -0.131 0.000 2.402 82 G HA2 -0.316 3.647 3.960 0.007 0.000 0.216 82 G HA3 -0.316 3.647 3.960 0.007 0.000 0.216 82 G C 1.573 176.434 174.900 -0.064 0.000 1.162 82 G CA 0.841 45.893 45.100 -0.081 0.000 0.777 82 G HN 0.489 nan 8.290 nan 0.000 0.539 83 C N 0.329 119.563 119.300 -0.109 0.000 2.432 83 C HA -0.002 4.462 4.460 0.007 0.000 0.277 83 C C 2.589 177.622 174.990 0.071 0.000 1.249 83 C CA 1.454 60.450 59.018 -0.038 0.000 1.725 83 C CB -1.333 26.372 27.740 -0.057 0.000 2.028 83 C HN 0.644 nan 8.230 nan 0.000 0.477 84 H N 0.142 119.209 119.070 -0.005 0.000 2.353 84 H HA -0.127 4.432 4.556 0.004 0.000 0.300 84 H C 2.333 177.662 175.328 0.002 0.000 1.090 84 H CA 1.640 57.690 56.048 0.003 0.000 1.327 84 H CB -0.016 29.749 29.762 0.005 0.000 1.383 84 H HN 0.529 nan 8.280 nan 0.000 0.508 85 K N 0.576 121.046 120.400 0.118 0.000 2.057 85 K HA -0.088 4.236 4.320 0.007 0.000 0.207 85 K C 2.515 179.143 176.600 0.047 0.000 1.049 85 K CA 0.869 57.197 56.287 0.068 0.000 0.931 85 K CB -0.033 32.494 32.500 0.046 0.000 0.714 85 K HN 0.212 nan 8.250 nan 0.000 0.440 86 A N 1.207 124.049 122.820 0.038 0.000 1.930 86 A HA -0.146 4.178 4.320 0.007 0.000 0.217 86 A C 2.111 179.714 177.584 0.030 0.000 1.175 86 A CA 1.397 53.449 52.037 0.025 0.000 0.627 86 A CB -0.398 18.610 19.000 0.014 0.000 0.815 86 A HN 0.174 nan 8.150 nan 0.000 0.443 87 M N -0.998 118.629 119.600 0.045 0.000 2.132 87 M HA -0.125 4.359 4.480 0.007 0.000 0.263 87 M C 2.278 178.594 176.300 0.025 0.000 1.065 87 M CA 1.955 57.277 55.300 0.038 0.000 1.122 87 M CB -0.328 32.303 32.600 0.052 0.000 1.365 87 M HN 0.457 nan 8.290 nan 0.000 0.411 88 K N 0.831 121.249 120.400 0.030 0.000 2.103 88 K HA -0.135 4.189 4.320 0.007 0.000 0.207 88 K C 1.872 178.481 176.600 0.015 0.000 1.048 88 K CA 1.522 57.820 56.287 0.017 0.000 0.930 88 K CB -0.100 32.414 32.500 0.023 0.000 0.716 88 K HN 0.277 nan 8.250 nan 0.000 0.444 89 A N 0.918 123.749 122.820 0.018 0.000 2.019 89 A HA -0.126 4.197 4.320 0.007 0.000 0.219 89 A C 1.515 179.105 177.584 0.011 0.000 1.164 89 A CA 1.448 53.494 52.037 0.014 0.000 0.644 89 A CB -0.190 18.819 19.000 0.015 0.000 0.805 89 A HN 0.311 nan 8.150 nan 0.000 0.449 90 K N -0.591 119.816 120.400 0.011 0.000 2.417 90 K HA 0.121 4.444 4.320 0.007 0.000 0.196 90 K C -0.374 176.229 176.600 0.006 0.000 1.023 90 K CA 0.309 56.601 56.287 0.008 0.000 1.122 90 K CB -0.108 32.398 32.500 0.010 0.000 0.850 90 K HN 0.655 nan 8.250 nan 0.000 0.521 91 N N 1.734 120.437 118.700 0.004 0.000 2.735 91 N HA -0.195 4.549 4.740 0.007 0.000 0.248 91 N C -1.284 174.224 175.510 -0.003 0.000 1.083 91 N CA 0.435 53.485 53.050 -0.000 0.000 0.703 91 N CB -1.031 37.455 38.487 -0.000 0.000 1.005 91 N HN 0.342 nan 8.380 nan 0.000 0.550 92 E N 0.636 120.835 120.200 -0.002 0.000 2.179 92 E HA 0.191 4.545 4.350 0.007 0.000 0.275 92 E C -0.091 176.499 176.600 -0.016 0.000 0.945 92 E CA -0.737 55.660 56.400 -0.005 0.000 0.792 92 E CB 1.216 30.918 29.700 0.003 0.000 1.125 92 E HN 0.161 nan 8.360 nan 0.000 0.397 93 Q N 1.954 121.739 119.800 -0.026 0.000 2.269 93 Q HA -0.004 4.340 4.340 0.007 0.000 0.300 93 Q C -0.507 175.456 176.000 -0.062 0.000 1.070 93 Q CA 0.945 56.720 55.803 -0.046 0.000 0.957 93 Q CB 0.544 29.254 28.738 -0.047 0.000 1.131 93 Q HN 0.519 nan 8.270 nan 0.000 0.377 94 T N 1.532 116.024 114.554 -0.103 0.000 2.648 94 T HA 0.649 5.003 4.350 0.007 0.000 0.304 94 T C -0.539 173.960 174.700 -0.334 0.000 1.312 94 T CA -0.057 61.945 62.100 -0.163 0.000 1.023 94 T CB 0.865 69.690 68.868 -0.071 0.000 1.612 94 T HN 0.737 nan 8.240 nan 0.000 0.487 95 G N 1.135 109.472 108.800 -0.773 0.000 2.537 95 G HA2 0.680 4.644 3.960 0.007 0.000 0.297 95 G HA3 0.680 4.644 3.960 0.007 0.000 0.297 95 G C -2.540 171.960 174.900 -0.667 0.000 1.310 95 G CA -1.157 43.297 45.100 -1.077 0.000 1.027 95 G HN 0.641 nan 8.290 nan 0.000 0.505 96 P HA 0.316 nan 4.420 nan 0.000 0.276 96 P C 0.049 177.444 177.300 0.158 0.000 1.244 96 P CA -0.220 62.870 63.100 -0.018 0.000 0.801 96 P CB 1.942 33.647 31.700 0.008 0.000 1.006 97 I N -0.477 120.157 120.570 0.107 0.000 4.197 97 I HA 0.191 4.365 4.170 0.007 0.000 0.307 97 I C 1.473 177.658 176.117 0.113 0.000 1.236 97 I CA 0.102 61.476 61.300 0.124 0.000 1.321 97 I CB -0.249 37.808 38.000 0.095 0.000 1.309 97 I HN 0.367 nan 8.210 nan 0.000 0.450 98 G N -0.009 108.847 108.800 0.093 0.000 2.554 98 G HA2 0.066 4.030 3.960 0.007 0.000 0.238 98 G HA3 0.066 4.030 3.960 0.007 0.000 0.238 98 G C 0.832 175.820 174.900 0.148 0.000 1.259 98 G CA -0.366 44.795 45.100 0.101 0.000 0.843 98 G HN 0.325 nan 8.290 nan 0.000 0.582 99 C N 0.636 120.038 119.300 0.170 0.000 2.419 99 C HA -0.005 4.459 4.460 0.007 0.000 0.281 99 C C 2.246 177.443 174.990 0.345 0.000 1.336 99 C CA 0.342 59.518 59.018 0.264 0.000 1.770 99 C CB -1.039 26.827 27.740 0.211 0.000 1.929 99 C HN 0.597 nan 8.230 nan 0.000 0.509 100 L N -0.117 121.239 121.223 0.221 0.000 2.769 100 L HA 0.182 4.526 4.340 0.007 0.000 0.240 100 L C 0.237 177.172 176.870 0.108 0.000 1.163 100 L CA 0.269 55.210 54.840 0.169 0.000 0.962 100 L CB -0.316 41.806 42.059 0.105 0.000 1.258 100 L HN 0.397 nan 8.230 nan 0.000 0.513 101 Q N 0.068 119.931 119.800 0.104 0.000 2.331 101 Q HA 0.437 4.781 4.340 0.007 0.000 0.257 101 Q C 0.975 176.999 176.000 0.040 0.000 0.957 101 Q CA 0.411 56.248 55.803 0.058 0.000 0.923 101 Q CB 1.832 30.600 28.738 0.049 0.000 1.212 101 Q HN 0.332 nan 8.270 nan 0.000 0.443 102 G N 1.417 110.224 108.800 0.012 0.000 5.452 102 G HA2 -0.424 3.540 3.960 0.007 0.000 0.310 102 G HA3 -0.424 3.540 3.960 0.007 0.000 0.310 102 G C 1.111 175.985 174.900 -0.043 0.000 1.392 102 G CA 0.346 45.437 45.100 -0.015 0.000 0.942 102 G HN 0.667 nan 8.290 nan 0.000 0.776 103 C N 0.670 119.923 119.300 -0.079 0.000 2.436 103 C HA 0.134 4.598 4.460 0.007 0.000 0.277 103 C C 1.633 176.449 174.990 -0.291 0.000 1.241 103 C CA 1.391 60.269 59.018 -0.233 0.000 1.721 103 C CB -1.170 26.351 27.740 -0.365 0.000 2.043 103 C HN 0.617 nan 8.230 nan 0.000 0.472 104 H N 0.744 119.832 119.070 0.030 0.000 2.579 104 H HA 0.408 4.969 4.556 0.009 0.000 0.289 104 H C 0.067 175.364 175.328 -0.053 0.000 1.270 104 H CA 0.225 56.269 56.048 -0.007 0.000 1.060 104 H CB -0.210 29.588 29.762 0.061 0.000 1.554 104 H HN 0.670 nan 8.280 nan 0.000 0.515 105 E N 0.271 120.486 120.200 0.025 0.000 2.369 105 E HA 0.614 4.968 4.350 0.007 0.000 0.270 105 E C -0.531 176.060 176.600 -0.015 0.000 0.909 105 E CA -0.951 55.450 56.400 0.002 0.000 0.775 105 E CB 2.394 32.097 29.700 0.004 0.000 1.270 105 E HN 0.285 nan 8.360 nan 0.000 0.445 106 A N 0.000 122.810 122.820 -0.017 0.000 2.254 106 A HA 0.000 4.324 4.320 0.007 0.000 0.244 106 A CA 0.000 52.026 52.037 -0.017 0.000 0.836 106 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486