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 3i9b_1_V DATA FIRST_RESID 4 DATA SEQUENCE SLKKGVFVDD HLLEKVLELN AKGEKRLIKT WSRRSTIVPE MVGHTIAVYN DATA SEQUENCE GKQHVPVYIT ENMVGHKLGE FAPTRTYRGH GK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.616 174.600 0.027 0.000 1.055 4 S CA 0.000 58.213 58.200 0.021 0.000 1.107 4 S CB 0.000 63.208 63.200 0.013 0.000 0.593 5 L N 1.495 122.738 121.223 0.032 0.000 2.317 5 L HA 0.730 5.070 4.340 0.000 0.000 0.281 5 L C 0.920 177.808 176.870 0.030 0.000 1.024 5 L CA -0.527 54.338 54.840 0.042 0.000 0.810 5 L CB 0.210 42.314 42.059 0.075 0.000 1.240 5 L HN 0.789 nan 8.230 nan 0.000 0.427 6 K N 2.806 123.222 120.400 0.027 0.000 2.167 6 K HA 0.073 4.393 4.320 0.000 0.000 0.214 6 K C 1.109 177.721 176.600 0.021 0.000 1.024 6 K CA 0.733 57.031 56.287 0.018 0.000 0.951 6 K CB -0.267 32.242 32.500 0.014 0.000 0.907 6 K HN 0.570 nan 8.250 nan 0.000 0.459 7 K N 1.152 121.565 120.400 0.022 0.000 2.228 7 K HA 0.136 4.456 4.320 0.000 0.000 0.202 7 K C 2.202 178.822 176.600 0.033 0.000 1.051 7 K CA 1.234 57.534 56.287 0.021 0.000 0.960 7 K CB -0.979 31.530 32.500 0.015 0.000 0.743 7 K HN 0.311 nan 8.250 nan 0.000 0.458 8 G N 1.488 110.316 108.800 0.046 0.000 2.434 8 G HA2 -0.122 3.838 3.960 0.000 0.000 0.214 8 G HA3 -0.122 3.838 3.960 0.000 0.000 0.214 8 G C 0.026 174.996 174.900 0.117 0.000 1.202 8 G CA 0.760 45.904 45.100 0.074 0.000 0.788 8 G HN 0.156 nan 8.290 nan 0.000 0.539 9 V N 1.554 121.535 119.914 0.111 0.000 5.808 9 V HA -0.139 3.981 4.120 0.000 0.000 0.240 9 V C 0.052 176.228 176.094 0.136 0.000 0.720 9 V CA 1.297 63.648 62.300 0.085 0.000 0.855 9 V CB -1.814 30.026 31.823 0.027 0.000 0.962 9 V HN 0.611 nan 8.190 nan 0.000 0.420 10 F N 4.721 124.662 119.950 -0.015 0.000 2.661 10 F HA 0.997 5.524 4.527 0.000 0.000 0.347 10 F C -0.362 175.422 175.800 -0.026 0.000 1.086 10 F CA -1.098 56.890 58.000 -0.020 0.000 1.016 10 F CB 2.208 41.199 39.000 -0.014 0.000 1.368 10 F HN 0.081 nan 8.300 nan 0.000 0.505 11 V N 0.454 120.337 119.914 -0.052 0.000 2.851 11 V HA 0.321 4.441 4.120 0.000 0.000 0.307 11 V C -1.051 175.167 176.094 0.205 0.000 1.129 11 V CA -1.042 61.142 62.300 -0.193 0.000 0.932 11 V CB 1.096 32.855 31.823 -0.105 0.000 1.024 11 V HN 0.787 nan 8.190 nan 0.000 0.426 12 D N 2.234 122.705 120.400 0.118 0.000 2.429 12 D HA -0.006 4.634 4.640 0.000 0.000 0.233 12 D C 0.855 177.151 176.300 -0.007 0.000 1.202 12 D CA 0.485 54.567 54.000 0.136 0.000 0.879 12 D CB 0.886 41.574 40.800 -0.187 0.000 1.212 12 D HN 0.721 nan 8.370 nan 0.000 0.465 13 D N -0.262 120.137 120.400 -0.002 0.000 2.183 13 D HA -0.118 4.522 4.640 0.000 0.000 0.205 13 D C 1.724 178.026 176.300 0.004 0.000 0.962 13 D CA 0.783 54.793 54.000 0.017 0.000 0.849 13 D CB -0.090 40.743 40.800 0.057 0.000 0.978 13 D HN 0.621 nan 8.370 nan 0.000 0.488 14 H N 0.641 119.749 119.070 0.063 0.000 2.448 14 H HA 0.046 4.602 4.556 0.000 0.000 0.292 14 H C 2.222 177.584 175.328 0.057 0.000 1.035 14 H CA 0.046 56.125 56.048 0.051 0.000 1.349 14 H CB -0.360 29.432 29.762 0.050 0.000 1.425 14 H HN 0.018 nan 8.280 nan 0.000 0.539 15 L N 1.034 121.987 121.223 -0.450 0.000 2.056 15 L HA -0.116 4.224 4.340 0.000 0.000 0.207 15 L C 2.045 178.868 176.870 -0.078 0.000 1.078 15 L CA 1.132 55.859 54.840 -0.187 0.000 0.749 15 L CB -0.666 41.231 42.059 -0.269 0.000 0.901 15 L HN 0.202 nan 8.230 nan 0.000 0.433 16 L N 0.007 121.177 121.223 -0.089 0.000 2.131 16 L HA -0.093 4.247 4.340 0.000 0.000 0.206 16 L C 2.525 179.384 176.870 -0.019 0.000 1.087 16 L CA 1.253 56.062 54.840 -0.050 0.000 0.767 16 L CB -1.011 41.023 42.059 -0.041 0.000 0.917 16 L HN 0.317 nan 8.230 nan 0.000 0.441 17 E N 0.444 120.647 120.200 0.004 0.000 2.021 17 E HA -0.330 4.020 4.350 0.000 0.000 0.200 17 E C 2.067 178.683 176.600 0.027 0.000 1.015 17 E CA 1.655 58.069 56.400 0.024 0.000 0.824 17 E CB 0.010 29.740 29.700 0.050 0.000 0.762 17 E HN 0.196 nan 8.360 nan 0.000 0.454 18 K N 0.092 120.520 120.400 0.047 0.000 2.442 18 K HA -0.077 4.243 4.320 0.000 0.000 0.198 18 K C 1.537 178.156 176.600 0.032 0.000 1.044 18 K CA 0.872 57.191 56.287 0.053 0.000 0.948 18 K CB -0.044 32.507 32.500 0.086 0.000 0.762 18 K HN 0.090 nan 8.250 nan 0.000 0.472 19 V N 0.270 120.186 119.914 0.003 0.000 2.326 19 V HA -0.080 4.040 4.120 0.000 0.000 0.237 19 V C 2.133 178.200 176.094 -0.045 0.000 1.044 19 V CA 1.231 63.510 62.300 -0.035 0.000 1.035 19 V CB -0.331 31.450 31.823 -0.069 0.000 0.675 19 V HN 0.236 nan 8.190 nan 0.000 0.470 20 L N 0.812 122.010 121.223 -0.040 0.000 1.970 20 L HA -0.228 4.112 4.340 0.000 0.000 0.212 20 L C 2.558 179.420 176.870 -0.014 0.000 1.071 20 L CA 2.409 57.228 54.840 -0.035 0.000 0.751 20 L CB -1.108 40.935 42.059 -0.027 0.000 0.889 20 L HN 0.580 nan 8.230 nan 0.000 0.432 21 E N 0.168 120.367 120.200 -0.000 0.000 2.501 21 E HA -0.185 4.165 4.350 0.000 0.000 0.203 21 E C 1.077 177.688 176.600 0.019 0.000 1.072 21 E CA 0.689 57.095 56.400 0.010 0.000 0.885 21 E CB -0.003 29.706 29.700 0.014 0.000 0.813 21 E HN 0.353 nan 8.360 nan 0.000 0.556 22 L N 1.328 122.564 121.223 0.021 0.000 3.141 22 L HA 0.273 4.613 4.340 0.000 0.000 0.267 22 L C 0.251 177.157 176.870 0.060 0.000 1.281 22 L CA 0.137 55.005 54.840 0.045 0.000 1.037 22 L CB 0.105 42.201 42.059 0.061 0.000 1.407 22 L HN 0.164 nan 8.230 nan 0.000 0.566 23 N N -0.108 118.610 118.700 0.030 0.000 2.082 23 N HA 0.138 4.878 4.740 0.000 0.000 0.228 23 N C 0.387 175.913 175.510 0.026 0.000 1.341 23 N CA 0.049 53.118 53.050 0.032 0.000 0.873 23 N CB 0.875 39.343 38.487 -0.032 0.000 1.137 23 N HN 0.122 nan 8.380 nan 0.000 0.505 24 A N 1.732 124.565 122.820 0.022 0.000 2.473 24 A HA 0.316 4.636 4.320 0.000 0.000 0.282 24 A C 0.779 178.376 177.584 0.023 0.000 1.163 24 A CA 0.393 52.440 52.037 0.017 0.000 0.827 24 A CB -0.486 18.522 19.000 0.014 0.000 1.098 24 A HN 0.488 nan 8.150 nan 0.000 0.515 25 K N 0.620 121.033 120.400 0.022 0.000 3.185 25 K HA -0.116 4.204 4.320 0.000 0.000 0.298 25 K C 0.500 177.118 176.600 0.030 0.000 1.178 25 K CA 2.232 58.533 56.287 0.023 0.000 0.882 25 K CB -2.374 30.136 32.500 0.016 0.000 1.218 25 K HN 2.504 nan 8.250 nan 0.000 0.454 26 G N -1.423 107.404 108.800 0.045 0.000 2.362 26 G HA2 0.457 4.417 3.960 0.000 0.000 0.288 26 G HA3 0.457 4.417 3.960 0.000 0.000 0.288 26 G C -1.286 173.653 174.900 0.064 0.000 1.305 26 G CA 0.596 45.726 45.100 0.050 0.000 0.910 26 G HN 0.948 nan 8.290 nan 0.000 0.518 27 E N -1.935 118.287 120.200 0.037 0.000 0.892 27 E HA 0.636 4.986 4.350 0.000 0.000 0.158 27 E C -1.629 174.960 176.600 -0.019 0.000 2.358 27 E CA -0.822 55.600 56.400 0.037 0.000 1.382 27 E CB 0.149 29.924 29.700 0.125 0.000 0.918 27 E HN 0.565 nan 8.360 nan 0.000 0.828 28 K N 0.611 120.991 120.400 -0.033 0.000 2.589 28 K HA 0.293 4.613 4.320 0.000 0.000 0.253 28 K C -0.044 176.515 176.600 -0.068 0.000 0.974 28 K CA -0.155 56.097 56.287 -0.059 0.000 0.835 28 K CB 1.612 34.102 32.500 -0.016 0.000 1.272 28 K HN 0.718 nan 8.250 nan 0.000 0.444 29 R N 1.365 121.788 120.500 -0.130 0.000 2.429 29 R HA -0.139 4.201 4.340 0.000 0.000 0.249 29 R C 0.839 177.145 176.300 0.010 0.000 1.203 29 R CA 0.626 56.676 56.100 -0.084 0.000 1.062 29 R CB -0.251 30.015 30.300 -0.056 0.000 0.849 29 R HN 0.251 nan 8.270 nan 0.000 0.494 30 L N 2.625 123.859 121.223 0.018 0.000 2.574 30 L HA 0.229 4.569 4.340 0.000 0.000 0.281 30 L C -0.471 176.436 176.870 0.062 0.000 1.212 30 L CA 0.813 55.678 54.840 0.042 0.000 1.082 30 L CB -0.455 41.629 42.059 0.040 0.000 1.362 30 L HN 0.333 nan 8.230 nan 0.000 0.451 31 I N 3.644 124.251 120.570 0.061 0.000 2.610 31 I HA 0.293 4.463 4.170 0.000 0.000 0.289 31 I C -0.807 175.320 176.117 0.016 0.000 1.163 31 I CA -0.632 60.707 61.300 0.064 0.000 1.044 31 I CB 1.656 39.706 38.000 0.083 0.000 1.251 31 I HN 0.348 nan 8.210 nan 0.000 0.424 32 K N 3.201 123.616 120.400 0.024 0.000 2.552 32 K HA 0.727 5.047 4.320 0.000 0.000 0.288 32 K C -0.513 176.009 176.600 -0.130 0.000 0.976 32 K CA -0.400 55.806 56.287 -0.136 0.000 1.407 32 K CB 0.244 32.757 32.500 0.021 0.000 1.832 32 K HN 0.623 nan 8.250 nan 0.000 0.806 33 T N -1.280 113.192 114.554 -0.137 0.000 3.323 33 T HA 0.078 4.428 4.350 0.000 0.000 0.434 33 T C -1.889 172.831 174.700 0.032 0.000 1.508 33 T CA -0.583 61.559 62.100 0.071 0.000 1.042 33 T CB -0.508 68.353 68.868 -0.011 0.000 1.565 33 T HN 0.484 nan 8.240 nan 0.000 0.447 34 W N 3.490 124.875 121.300 0.141 0.000 2.693 34 W HA 0.541 5.201 4.660 0.000 0.000 0.415 34 W C 0.097 176.728 176.519 0.186 0.000 0.932 34 W CA -0.541 56.898 57.345 0.156 0.000 2.200 34 W CB 0.387 29.880 29.460 0.055 0.000 1.188 34 W HN 0.683 nan 8.180 nan 0.000 0.665 35 S N -0.122 115.761 115.700 0.306 0.000 2.582 35 S HA 0.114 4.584 4.470 0.000 0.000 0.287 35 S C 0.478 175.160 174.600 0.137 0.000 1.146 35 S CA -0.702 57.640 58.200 0.238 0.000 0.941 35 S CB 2.199 65.576 63.200 0.296 0.000 1.115 35 S HN 0.267 nan 8.310 nan 0.000 0.458 36 R N 2.280 122.841 120.500 0.101 0.000 2.153 36 R HA 0.108 4.448 4.340 0.000 0.000 0.218 36 R C 1.813 178.122 176.300 0.015 0.000 1.072 36 R CA 0.943 57.076 56.100 0.055 0.000 0.990 36 R CB -0.116 30.219 30.300 0.058 0.000 0.889 36 R HN 0.621 nan 8.270 nan 0.000 0.452 37 R N 1.060 121.587 120.500 0.046 0.000 2.292 37 R HA -0.229 4.111 4.340 0.000 0.000 0.268 37 R C 1.266 177.443 176.300 -0.205 0.000 1.150 37 R CA 1.825 57.933 56.100 0.013 0.000 0.993 37 R CB -0.720 29.680 30.300 0.167 0.000 0.901 37 R HN 0.413 nan 8.270 nan 0.000 0.470 38 S N -0.562 115.034 115.700 -0.174 0.000 2.641 38 S HA 0.074 4.544 4.470 0.000 0.000 0.251 38 S C 0.584 175.020 174.600 -0.273 0.000 1.332 38 S CA -0.310 57.717 58.200 -0.289 0.000 0.968 38 S CB 0.973 64.080 63.200 -0.154 0.000 0.987 38 S HN 0.117 nan 8.310 nan 0.000 0.587 39 T N -0.294 114.115 114.554 -0.242 0.000 2.718 39 T HA 0.445 4.795 4.350 0.000 0.000 0.267 39 T C 1.359 175.986 174.700 -0.121 0.000 0.957 39 T CA -0.818 61.178 62.100 -0.173 0.000 1.025 39 T CB 0.380 69.133 68.868 -0.191 0.000 1.355 39 T HN 0.425 nan 8.240 nan 0.000 0.572 40 I N 1.228 121.736 120.570 -0.105 0.000 2.142 40 I HA -0.069 4.101 4.170 0.000 0.000 0.240 40 I C 1.315 177.355 176.117 -0.128 0.000 1.078 40 I CA 1.778 63.012 61.300 -0.109 0.000 1.343 40 I CB -0.764 37.170 38.000 -0.110 0.000 1.046 40 I HN 0.721 nan 8.210 nan 0.000 0.405 41 V N -2.034 117.807 119.914 -0.122 0.000 6.349 41 V HA -0.084 4.036 4.120 0.000 0.000 0.355 41 V C -2.648 173.375 176.094 -0.119 0.000 0.459 41 V CA -1.217 61.012 62.300 -0.119 0.000 1.047 41 V CB -2.911 28.834 31.823 -0.130 0.000 1.089 41 V HN 0.140 nan 8.190 nan 0.000 0.648 42 P HA 0.465 nan 4.420 nan 0.000 0.253 42 P C 0.238 177.482 177.300 -0.093 0.000 1.159 42 P CA 1.445 64.490 63.100 -0.091 0.000 0.779 42 P CB 0.290 31.946 31.700 -0.072 0.000 0.745 43 E N 2.136 122.273 120.200 -0.105 0.000 6.028 43 E HA -0.019 4.331 4.350 0.000 0.000 0.553 43 E C -0.169 176.328 176.600 -0.172 0.000 1.320 43 E CA -0.583 55.751 56.400 -0.110 0.000 3.047 43 E CB -0.894 28.743 29.700 -0.105 0.000 0.782 43 E HN 0.352 nan 8.360 nan 0.000 0.262 44 M N -0.013 119.467 119.600 -0.200 0.000 2.545 44 M HA -0.334 4.146 4.480 0.000 0.000 0.192 44 M C 0.899 177.095 176.300 -0.173 0.000 0.512 44 M CA 0.694 55.740 55.300 -0.422 0.000 0.508 44 M CB -1.830 30.228 32.600 -0.904 0.000 1.844 44 M HN 0.394 nan 8.290 nan 0.000 0.756 45 V N 0.152 120.012 119.914 -0.089 0.000 2.239 45 V HA -0.291 3.829 4.120 0.000 0.000 0.246 45 V C 2.151 178.155 176.094 -0.150 0.000 1.037 45 V CA 2.645 64.876 62.300 -0.114 0.000 1.012 45 V CB -1.035 30.739 31.823 -0.083 0.000 0.650 45 V HN 0.784 nan 8.190 nan 0.000 0.467 46 G N -1.433 107.317 108.800 -0.083 0.000 3.194 46 G HA2 -0.102 3.858 3.960 0.000 0.000 0.208 46 G HA3 -0.102 3.858 3.960 0.000 0.000 0.208 46 G C 0.467 175.328 174.900 -0.065 0.000 1.240 46 G CA 0.327 45.343 45.100 -0.140 0.000 1.044 46 G HN 0.618 nan 8.290 nan 0.000 0.495 47 H N 0.410 119.356 119.070 -0.208 0.000 2.849 47 H HA 0.554 5.110 4.556 0.000 0.000 0.178 47 H C 1.042 176.322 175.328 -0.080 0.000 1.509 47 H CA 1.072 57.062 56.048 -0.097 0.000 1.586 47 H CB 0.562 30.268 29.762 -0.093 0.000 1.446 47 H HN 0.268 nan 8.280 nan 0.000 0.793 48 T N -1.416 113.208 114.554 0.117 0.000 2.893 48 T HA 0.519 4.869 4.350 0.000 0.000 0.337 48 T C -1.468 173.249 174.700 0.029 0.000 1.587 48 T CA -0.809 61.330 62.100 0.065 0.000 1.066 48 T CB 0.713 69.641 68.868 0.099 0.000 1.414 48 T HN 0.243 nan 8.240 nan 0.000 0.488 49 I N 1.528 122.089 120.570 -0.016 0.000 2.531 49 I HA 0.603 4.773 4.170 0.000 0.000 0.283 49 I C 0.228 176.302 176.117 -0.071 0.000 1.083 49 I CA -0.708 60.563 61.300 -0.048 0.000 1.071 49 I CB 1.763 39.720 38.000 -0.072 0.000 1.210 49 I HN 1.065 nan 8.210 nan 0.000 0.450 50 A N 6.617 129.364 122.820 -0.122 0.000 2.544 50 A HA 0.562 4.882 4.320 0.000 0.000 0.301 50 A C 0.079 177.459 177.584 -0.340 0.000 1.368 50 A CA -0.252 51.677 52.037 -0.180 0.000 1.045 50 A CB -0.375 18.512 19.000 -0.188 0.000 1.129 50 A HN 0.450 nan 8.150 nan 0.000 0.540 51 V N 2.541 122.370 119.914 -0.141 0.000 2.649 51 V HA 0.040 4.160 4.120 0.000 0.000 0.292 51 V C -0.040 176.073 176.094 0.032 0.000 1.055 51 V CA -0.158 62.088 62.300 -0.090 0.000 1.023 51 V CB 0.818 32.642 31.823 0.001 0.000 0.992 51 V HN 0.702 nan 8.190 nan 0.000 0.480 52 Y N 4.850 125.092 120.300 -0.095 0.000 2.751 52 Y HA 0.270 4.820 4.550 0.000 0.000 0.333 52 Y C 1.305 177.192 175.900 -0.021 0.000 1.122 52 Y CA -1.597 56.492 58.100 -0.018 0.000 1.367 52 Y CB 0.054 38.377 38.460 -0.228 0.000 1.242 52 Y HN 0.818 nan 8.280 nan 0.000 0.505 53 N N 1.836 120.411 118.700 -0.207 0.000 2.626 53 N HA 0.094 4.834 4.740 0.000 0.000 0.193 53 N C 1.396 176.734 175.510 -0.286 0.000 1.213 53 N CA 0.885 53.829 53.050 -0.177 0.000 0.914 53 N CB 0.105 38.520 38.487 -0.120 0.000 0.994 53 N HN 0.782 nan 8.380 nan 0.000 0.447 54 G N -0.593 107.831 108.800 -0.627 0.000 2.339 54 G HA2 -0.324 3.636 3.960 0.000 0.000 0.209 54 G HA3 -0.324 3.636 3.960 0.000 0.000 0.209 54 G C 0.805 175.261 174.900 -0.740 0.000 1.015 54 G CA 0.271 45.053 45.100 -0.530 0.000 0.635 54 G HN 0.464 nan 8.290 nan 0.000 0.499 55 K N 0.407 120.391 120.400 -0.694 0.000 2.266 55 K HA 0.324 4.644 4.320 0.000 0.000 0.209 55 K C 0.969 177.337 176.600 -0.386 0.000 1.065 55 K CA 1.155 57.203 56.287 -0.399 0.000 0.946 55 K CB 0.124 32.510 32.500 -0.190 0.000 1.069 55 K HN 0.607 nan 8.250 nan 0.000 0.472 56 Q N -0.913 118.673 119.800 -0.357 0.000 2.511 56 Q HA 0.248 4.588 4.340 0.000 0.000 0.289 56 Q C -1.392 174.638 176.000 0.050 0.000 1.021 56 Q CA -0.882 54.876 55.803 -0.075 0.000 0.785 56 Q CB 1.235 29.963 28.738 -0.016 0.000 1.472 56 Q HN 0.189 nan 8.270 nan 0.000 0.411 57 H N 0.593 119.699 119.070 0.060 0.000 2.878 57 H HA 0.290 4.846 4.556 0.000 0.000 0.290 57 H C -0.097 175.224 175.328 -0.013 0.000 1.065 57 H CA -0.599 55.445 56.048 -0.006 0.000 1.477 57 H CB 1.019 30.747 29.762 -0.057 0.000 1.484 57 H HN 0.415 nan 8.280 nan 0.000 0.504 58 V N 3.471 123.441 119.914 0.093 0.000 2.385 58 V HA 0.203 4.323 4.120 0.000 0.000 0.269 58 V C -2.217 173.901 176.094 0.040 0.000 1.043 58 V CA -2.482 59.850 62.300 0.053 0.000 0.906 58 V CB 0.998 32.845 31.823 0.040 0.000 0.995 58 V HN 0.617 nan 8.190 nan 0.000 0.467 59 P HA 0.118 nan 4.420 nan 0.000 0.262 59 P C 0.273 177.603 177.300 0.051 0.000 1.455 59 P CA 0.350 63.474 63.100 0.040 0.000 1.217 59 P CB 0.719 32.442 31.700 0.037 0.000 1.625 60 V N 2.959 122.899 119.914 0.043 0.000 3.441 60 V HA 0.484 4.604 4.120 0.000 0.000 0.300 60 V C -0.492 175.667 176.094 0.108 0.000 1.062 60 V CA -0.271 62.059 62.300 0.051 0.000 1.064 60 V CB 0.745 32.562 31.823 -0.010 0.000 1.197 60 V HN 0.352 nan 8.190 nan 0.000 0.451 61 Y N 0.184 120.426 120.300 -0.096 0.000 2.644 61 Y HA 0.803 5.353 4.550 0.000 0.000 0.338 61 Y C -1.207 174.602 175.900 -0.152 0.000 1.119 61 Y CA -1.690 56.356 58.100 -0.090 0.000 1.060 61 Y CB 1.944 40.372 38.460 -0.055 0.000 1.294 61 Y HN 0.705 nan 8.280 nan 0.000 0.472 62 I N 1.758 121.695 120.570 -1.054 0.000 2.571 62 I HA 0.336 4.506 4.170 0.000 0.000 0.286 62 I C -0.318 175.335 176.117 -0.773 0.000 1.134 62 I CA -0.128 60.751 61.300 -0.701 0.000 1.052 62 I CB 2.331 40.058 38.000 -0.455 0.000 1.237 62 I HN 0.648 nan 8.210 nan 0.000 0.435 63 T N 3.833 118.179 114.554 -0.346 0.000 3.288 63 T HA 0.284 4.634 4.350 0.000 0.000 0.293 63 T C 0.332 174.989 174.700 -0.070 0.000 1.008 63 T CA -0.075 61.946 62.100 -0.132 0.000 0.929 63 T CB 0.030 68.951 68.868 0.088 0.000 1.152 63 T HN 0.750 nan 8.240 nan 0.000 0.517 64 E N 2.181 122.317 120.200 -0.107 0.000 3.064 64 E HA -0.318 4.032 4.350 0.000 0.000 0.247 64 E C -0.058 176.543 176.600 0.001 0.000 1.372 64 E CA 0.962 57.329 56.400 -0.056 0.000 1.837 64 E CB -1.354 28.324 29.700 -0.036 0.000 2.036 64 E HN 0.389 nan 8.360 nan 0.000 0.546 65 N N -0.343 118.374 118.700 0.028 0.000 2.778 65 N HA -0.253 4.487 4.740 0.000 0.000 0.249 65 N C 0.072 175.664 175.510 0.137 0.000 1.069 65 N CA 1.505 54.596 53.050 0.069 0.000 0.831 65 N CB -0.514 38.015 38.487 0.070 0.000 1.142 65 N HN 0.276 nan 8.380 nan 0.000 0.573 66 M N -2.134 117.535 119.600 0.116 0.000 2.826 66 M HA 0.649 5.129 4.480 0.000 0.000 0.284 66 M C 0.616 176.897 176.300 -0.031 0.000 1.191 66 M CA -0.655 54.772 55.300 0.211 0.000 0.745 66 M CB 1.978 34.715 32.600 0.229 0.000 1.750 66 M HN -0.127 nan 8.290 nan 0.000 0.434 67 V N -1.223 118.557 119.914 -0.223 0.000 6.853 67 V HA 0.160 4.280 4.120 0.000 0.000 0.068 67 V C 0.695 176.605 176.094 -0.306 0.000 0.882 67 V CA 0.791 62.937 62.300 -0.256 0.000 0.515 67 V CB -0.275 31.416 31.823 -0.220 0.000 0.806 67 V HN 0.916 nan 8.190 nan 0.000 0.747 68 G N 1.387 109.916 108.800 -0.453 0.000 2.920 68 G HA2 0.144 4.104 3.960 0.000 0.000 0.208 68 G HA3 0.144 4.104 3.960 0.000 0.000 0.208 68 G C 0.326 175.118 174.900 -0.180 0.000 1.159 68 G CA 0.500 45.437 45.100 -0.272 0.000 0.784 68 G HN 0.784 nan 8.290 nan 0.000 0.535 69 H N 2.026 121.144 119.070 0.080 0.000 3.157 69 H HA 0.173 4.729 4.556 0.000 0.000 0.260 69 H C 0.799 176.242 175.328 0.192 0.000 1.232 69 H CA -0.369 55.767 56.048 0.148 0.000 1.488 69 H CB 0.686 30.625 29.762 0.296 0.000 1.548 69 H HN 0.051 nan 8.280 nan 0.000 0.487 70 K N 2.168 122.656 120.400 0.147 0.000 1.987 70 K HA -0.164 4.156 4.320 0.000 0.000 0.232 70 K C 1.417 178.094 176.600 0.129 0.000 1.003 70 K CA 1.144 57.471 56.287 0.066 0.000 1.066 70 K CB -0.222 32.284 32.500 0.010 0.000 0.718 70 K HN 0.463 nan 8.250 nan 0.000 0.477 71 L N -3.578 117.745 121.223 0.166 0.000 1.848 71 L HA 0.150 4.490 4.340 0.000 0.000 0.113 71 L C 2.121 179.123 176.870 0.220 0.000 1.456 71 L CA 0.423 55.374 54.840 0.186 0.000 1.065 71 L CB -0.852 41.241 42.059 0.057 0.000 2.149 71 L HN 0.415 nan 8.230 nan 0.000 0.462 72 G N 0.378 109.246 108.800 0.114 0.000 2.605 72 G HA2 -0.273 3.687 3.960 0.000 0.000 0.222 72 G HA3 -0.273 3.687 3.960 0.000 0.000 0.222 72 G C 1.136 176.069 174.900 0.054 0.000 1.092 72 G CA 1.307 46.455 45.100 0.078 0.000 0.730 72 G HN 0.434 nan 8.290 nan 0.000 0.588 73 E N -0.841 119.385 120.200 0.043 0.000 2.274 73 E HA 0.011 4.361 4.350 0.000 0.000 0.194 73 E C 1.211 177.674 176.600 -0.229 0.000 0.996 73 E CA 0.197 56.528 56.400 -0.115 0.000 0.840 73 E CB -0.069 29.509 29.700 -0.205 0.000 0.772 73 E HN 0.608 nan 8.360 nan 0.000 0.491 74 F N -0.275 119.671 119.950 -0.008 0.000 2.732 74 F HA 0.214 4.741 4.527 0.000 0.000 0.303 74 F C 0.780 176.575 175.800 -0.008 0.000 1.110 74 F CA -0.080 57.915 58.000 -0.008 0.000 1.355 74 F CB 0.849 39.851 39.000 0.003 0.000 1.081 74 F HN -0.152 nan 8.300 nan 0.000 0.565 75 A N 1.459 124.343 122.820 0.107 0.000 3.204 75 A HA 0.393 4.713 4.320 0.000 0.000 0.327 75 A C -2.448 175.141 177.584 0.008 0.000 0.998 75 A CA -1.352 50.718 52.037 0.056 0.000 0.891 75 A CB -0.650 18.380 19.000 0.050 0.000 1.061 75 A HN -0.126 nan 8.150 nan 0.000 0.478 76 P HA -0.031 nan 4.420 nan 0.000 0.257 76 P C 1.054 178.341 177.300 -0.022 0.000 1.189 76 P CA 0.766 63.853 63.100 -0.021 0.000 0.780 76 P CB 0.508 32.196 31.700 -0.020 0.000 0.772 77 T N 1.287 115.825 114.554 -0.028 0.000 3.085 77 T HA 0.011 4.361 4.350 0.000 0.000 0.263 77 T C 0.805 175.488 174.700 -0.028 0.000 1.127 77 T CA 0.392 62.469 62.100 -0.038 0.000 1.103 77 T CB 0.047 68.892 68.868 -0.039 0.000 0.921 77 T HN 0.333 nan 8.240 nan 0.000 0.510 78 R N 0.790 121.281 120.500 -0.015 0.000 2.711 78 R HA 0.499 4.839 4.340 0.000 0.000 0.284 78 R C 1.145 177.456 176.300 0.019 0.000 0.968 78 R CA -0.073 56.028 56.100 0.002 0.000 0.924 78 R CB 1.508 31.811 30.300 0.005 0.000 1.162 78 R HN 0.268 nan 8.270 nan 0.000 0.465 79 T N -1.610 112.963 114.554 0.031 0.000 3.040 79 T HA -0.059 4.291 4.350 0.000 0.000 0.252 79 T C 1.229 175.971 174.700 0.069 0.000 1.064 79 T CA 0.201 62.320 62.100 0.031 0.000 1.110 79 T CB -0.275 68.594 68.868 0.002 0.000 0.921 79 T HN 0.636 nan 8.240 nan 0.000 0.480 80 Y N 3.031 123.293 120.300 -0.062 0.000 2.662 80 Y HA -0.536 4.014 4.550 0.000 0.000 0.480 80 Y C 1.667 177.511 175.900 -0.095 0.000 1.018 80 Y CA 2.530 60.570 58.100 -0.099 0.000 3.094 80 Y CB -1.274 37.117 38.460 -0.116 0.000 1.028 80 Y HN 0.471 nan 8.280 nan 0.000 0.596 81 R N -0.191 120.022 120.500 -0.479 0.000 3.653 81 R HA -0.096 4.244 4.340 0.000 0.000 0.485 81 R C 0.260 176.168 176.300 -0.654 0.000 0.840 81 R CA 1.547 57.382 56.100 -0.442 0.000 1.409 81 R CB -1.639 28.519 30.300 -0.238 0.000 2.089 81 R HN 2.065 nan 8.270 nan 0.000 0.482 82 G N -1.547 106.422 108.800 -1.385 0.000 2.428 82 G HA2 -0.004 3.956 3.960 0.000 0.000 0.681 82 G HA3 -0.004 3.956 3.960 0.000 0.000 0.681 82 G C -1.467 173.110 174.900 -0.538 0.000 1.340 82 G CA -0.248 44.344 45.100 -0.847 0.000 0.915 82 G HN 0.272 nan 8.290 nan 0.000 0.645 83 H N -0.110 118.864 119.070 -0.160 0.000 2.547 83 H HA 0.484 5.040 4.556 0.000 0.000 0.342 83 H C 1.216 176.529 175.328 -0.025 0.000 1.048 83 H CA 0.206 56.233 56.048 -0.034 0.000 1.204 83 H CB 1.658 31.470 29.762 0.082 0.000 1.493 83 H HN 1.865 nan 8.280 nan 0.000 0.511 84 G N 3.957 112.820 108.800 0.105 0.000 4.728 84 G HA2 -0.440 3.520 3.960 0.000 0.000 0.233 84 G HA3 -0.440 3.520 3.960 0.000 0.000 0.233 84 G C 0.590 175.502 174.900 0.021 0.000 1.486 84 G CA 1.157 46.280 45.100 0.039 0.000 1.349 84 G HN 0.657 nan 8.290 nan 0.000 0.779 85 K N 0.000 120.416 120.400 0.026 0.000 2.780 85 K HA 0.000 4.320 4.320 0.000 0.000 0.191 85 K CA 0.000 56.291 56.287 0.006 0.000 0.838 85 K CB 0.000 32.508 32.500 0.014 0.000 1.064 85 K HN 0.000 nan 8.250 nan 0.000 0.543