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 2nzd_1_H DATA FIRST_RESID 28 DATA SEQUENCE KTRKESYAIY VYKVLKQVHP DTGISSKAMS IMNSFVNDVF ERIAGEASRL DATA SEQUENCE AHYNKRSTIT SREIQTAVRL LLPGELAKHA VSEGTKAVTK YTSAK 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 28 K HA 0.000 nan 4.320 nan 0.000 0.191 28 K C 0.000 176.592 176.600 -0.013 0.000 0.988 28 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 28 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 29 T N 2.952 117.498 114.554 -0.012 0.000 2.658 29 T HA -0.082 4.268 4.350 0.001 0.000 0.252 29 T C -0.080 174.610 174.700 -0.018 0.000 1.021 29 T CA 0.644 62.736 62.100 -0.014 0.000 1.169 29 T CB -0.186 68.674 68.868 -0.013 0.000 1.015 29 T HN 0.193 nan 8.240 nan 0.000 0.489 30 R N 3.394 123.882 120.500 -0.020 0.000 2.566 30 R HA 0.026 4.367 4.340 0.001 0.000 0.273 30 R C 0.277 176.560 176.300 -0.029 0.000 0.981 30 R CA 0.387 56.472 56.100 -0.025 0.000 1.091 30 R CB 0.286 30.570 30.300 -0.026 0.000 0.924 30 R HN 0.368 nan 8.270 nan 0.000 0.411 31 K N 3.825 124.206 120.400 -0.031 0.000 2.521 31 K HA 0.146 4.467 4.320 0.001 0.000 0.248 31 K C -0.874 175.698 176.600 -0.046 0.000 0.978 31 K CA -0.295 55.971 56.287 -0.035 0.000 0.947 31 K CB 1.130 33.615 32.500 -0.025 0.000 1.165 31 K HN 0.581 nan 8.250 nan 0.000 0.445 32 E N 0.912 121.071 120.200 -0.067 0.000 2.354 32 E HA 0.151 4.502 4.350 0.001 0.000 0.269 32 E C -0.458 176.073 176.600 -0.115 0.000 1.036 32 E CA 0.012 56.353 56.400 -0.098 0.000 0.876 32 E CB 1.279 30.895 29.700 -0.141 0.000 1.009 32 E HN 0.408 nan 8.360 nan 0.000 0.416 33 S N 1.826 117.457 115.700 -0.114 0.000 2.607 33 S HA 0.280 4.751 4.470 0.001 0.000 0.273 33 S C -0.848 173.716 174.600 -0.060 0.000 1.148 33 S CA -0.615 57.544 58.200 -0.069 0.000 0.833 33 S CB 0.562 63.767 63.200 0.009 0.000 1.130 33 S HN 0.541 nan 8.310 nan 0.000 0.470 34 Y N 1.771 122.144 120.300 0.122 0.000 2.461 34 Y HA 0.309 4.860 4.550 0.001 0.000 0.277 34 Y C 2.177 178.222 175.900 0.242 0.000 1.182 34 Y CA 0.363 58.601 58.100 0.231 0.000 1.276 34 Y CB -0.195 38.349 38.460 0.141 0.000 1.087 34 Y HN 0.800 nan 8.280 nan 0.000 0.519 35 A N 1.255 124.220 122.820 0.241 0.000 1.873 35 A HA -0.256 4.065 4.320 0.001 0.000 0.218 35 A C 2.177 179.832 177.584 0.120 0.000 1.193 35 A CA 2.310 54.443 52.037 0.160 0.000 0.629 35 A CB -1.068 17.977 19.000 0.076 0.000 0.826 35 A HN 0.665 nan 8.150 nan 0.000 0.447 36 I N -3.919 116.630 120.570 -0.034 0.000 2.361 36 I HA -0.226 3.944 4.170 0.001 0.000 0.251 36 I C 2.177 178.211 176.117 -0.139 0.000 1.133 36 I CA 1.689 62.883 61.300 -0.177 0.000 1.413 36 I CB -0.574 37.195 38.000 -0.385 0.000 1.073 36 I HN 0.338 nan 8.210 nan 0.000 0.424 37 Y N 0.824 121.213 120.300 0.149 0.000 2.475 37 Y HA 0.081 4.632 4.550 0.001 0.000 0.289 37 Y C 2.566 178.556 175.900 0.149 0.000 1.121 37 Y CA 0.589 58.778 58.100 0.149 0.000 1.257 37 Y CB -0.604 37.958 38.460 0.169 0.000 1.026 37 Y HN -0.040 nan 8.280 nan 0.000 0.555 38 V N -0.931 119.168 119.914 0.309 0.000 2.379 38 V HA -0.289 3.831 4.120 0.001 0.000 0.245 38 V C 1.970 178.169 176.094 0.175 0.000 1.044 38 V CA 1.693 64.124 62.300 0.220 0.000 1.036 38 V CB -0.686 31.264 31.823 0.211 0.000 0.664 38 V HN 0.399 nan 8.190 nan 0.000 0.453 39 Y N 1.047 121.387 120.300 0.067 0.000 2.181 39 Y HA -0.235 4.316 4.550 0.001 0.000 0.288 39 Y C 2.535 178.457 175.900 0.036 0.000 1.146 39 Y CA 1.875 59.996 58.100 0.035 0.000 1.164 39 Y CB -0.101 38.363 38.460 0.005 0.000 0.982 39 Y HN 0.149 nan 8.280 nan 0.000 0.515 40 K N -0.806 119.705 120.400 0.186 0.000 2.044 40 K HA -0.189 4.132 4.320 0.001 0.000 0.210 40 K C 1.860 178.489 176.600 0.048 0.000 1.049 40 K CA 1.914 58.267 56.287 0.111 0.000 0.927 40 K CB -0.418 32.158 32.500 0.127 0.000 0.713 40 K HN 0.188 nan 8.250 nan 0.000 0.443 41 V N 1.419 121.373 119.914 0.068 0.000 2.548 41 V HA -0.191 3.930 4.120 0.001 0.000 0.249 41 V C 2.107 178.199 176.094 -0.003 0.000 1.055 41 V CA 1.115 63.441 62.300 0.044 0.000 1.065 41 V CB -0.387 31.479 31.823 0.072 0.000 0.681 41 V HN 0.265 nan 8.190 nan 0.000 0.462 42 L N 0.227 121.422 121.223 -0.047 0.000 2.042 42 L HA -0.133 4.208 4.340 0.001 0.000 0.210 42 L C 2.387 179.193 176.870 -0.106 0.000 1.076 42 L CA 2.008 56.794 54.840 -0.089 0.000 0.749 42 L CB -0.636 41.306 42.059 -0.195 0.000 0.893 42 L HN 0.093 nan 8.230 nan 0.000 0.432 43 K N -0.251 120.047 120.400 -0.170 0.000 2.097 43 K HA -0.096 4.225 4.320 0.001 0.000 0.205 43 K C 2.115 178.678 176.600 -0.061 0.000 1.050 43 K CA 1.310 57.520 56.287 -0.128 0.000 0.938 43 K CB -0.471 31.955 32.500 -0.124 0.000 0.718 43 K HN 0.561 nan 8.250 nan 0.000 0.442 44 Q N 0.090 119.865 119.800 -0.041 0.000 2.234 44 Q HA -0.093 4.248 4.340 0.001 0.000 0.206 44 Q C 1.753 177.717 176.000 -0.061 0.000 0.980 44 Q CA 1.036 56.819 55.803 -0.032 0.000 0.869 44 Q CB 0.210 28.942 28.738 -0.011 0.000 0.912 44 Q HN 0.046 nan 8.270 nan 0.000 0.436 45 V N -1.410 118.461 119.914 -0.071 0.000 3.151 45 V HA 0.028 4.149 4.120 0.001 0.000 0.241 45 V C 0.228 176.124 176.094 -0.329 0.000 1.173 45 V CA 0.536 62.750 62.300 -0.144 0.000 1.154 45 V CB 0.510 32.302 31.823 -0.051 0.000 0.898 45 V HN 0.254 nan 8.190 nan 0.000 0.473 46 H N 0.112 119.143 119.070 -0.066 0.000 2.761 46 H HA 0.256 4.813 4.556 0.001 0.000 0.263 46 H C -2.178 173.103 175.328 -0.079 0.000 1.292 46 H CA -1.215 54.794 56.048 -0.064 0.000 1.540 46 H CB 1.748 31.471 29.762 -0.065 0.000 1.569 46 H HN 0.217 nan 8.280 nan 0.000 0.510 47 P HA -0.057 nan 4.420 nan 0.000 0.226 47 P C 0.811 178.105 177.300 -0.009 0.000 1.153 47 P CA 0.938 64.025 63.100 -0.022 0.000 0.777 47 P CB 0.620 32.307 31.700 -0.022 0.000 0.794 48 D N -1.742 118.667 120.400 0.015 0.000 2.369 48 D HA 0.056 4.697 4.640 0.001 0.000 0.211 48 D C 0.131 176.438 176.300 0.011 0.000 1.077 48 D CA 0.573 54.583 54.000 0.015 0.000 0.842 48 D CB 0.191 41.004 40.800 0.021 0.000 0.947 48 D HN 0.123 nan 8.370 nan 0.000 0.509 49 T N 0.511 115.069 114.554 0.007 0.000 2.799 49 T HA 0.519 4.869 4.350 0.001 0.000 0.286 49 T C 0.574 175.243 174.700 -0.051 0.000 0.973 49 T CA -0.569 61.516 62.100 -0.025 0.000 1.035 49 T CB 2.095 70.930 68.868 -0.055 0.000 0.932 49 T HN -0.038 nan 8.240 nan 0.000 0.469 50 G N 1.450 110.237 108.800 -0.022 0.000 2.531 50 G HA2 0.734 4.695 3.960 0.001 0.000 0.313 50 G HA3 0.734 4.695 3.960 0.001 0.000 0.313 50 G C -1.117 173.791 174.900 0.013 0.000 1.238 50 G CA -0.642 44.469 45.100 0.019 0.000 0.994 50 G HN 0.776 nan 8.290 nan 0.000 0.493 51 I N -0.018 120.600 120.570 0.080 0.000 2.619 51 I HA 0.408 4.579 4.170 0.001 0.000 0.292 51 I C 0.433 176.597 176.117 0.078 0.000 1.100 51 I CA -0.747 60.592 61.300 0.064 0.000 1.043 51 I CB 2.122 40.168 38.000 0.077 0.000 1.239 51 I HN 0.674 nan 8.210 nan 0.000 0.420 52 S N 4.007 119.733 115.700 0.043 0.000 2.645 52 S HA 0.286 4.757 4.470 0.001 0.000 0.266 52 S C 0.913 175.536 174.600 0.039 0.000 1.258 52 S CA -0.296 57.926 58.200 0.036 0.000 0.990 52 S CB 1.709 64.921 63.200 0.019 0.000 0.967 52 S HN 0.681 nan 8.310 nan 0.000 0.556 53 S N 1.063 116.781 115.700 0.030 0.000 2.348 53 S HA -0.104 4.367 4.470 0.001 0.000 0.221 53 S C 1.859 176.478 174.600 0.032 0.000 1.033 53 S CA 1.528 59.746 58.200 0.030 0.000 1.010 53 S CB -0.585 62.626 63.200 0.018 0.000 0.891 53 S HN 0.765 nan 8.310 nan 0.000 0.442 54 K N 1.170 121.585 120.400 0.024 0.000 2.113 54 K HA -0.089 4.231 4.320 0.001 0.000 0.208 54 K C 2.277 178.893 176.600 0.027 0.000 1.047 54 K CA 1.249 57.550 56.287 0.024 0.000 0.928 54 K CB -0.322 32.187 32.500 0.016 0.000 0.716 54 K HN 0.347 nan 8.250 nan 0.000 0.446 55 A N 1.123 123.957 122.820 0.024 0.000 1.877 55 A HA -0.210 4.111 4.320 0.001 0.000 0.216 55 A C 2.146 179.753 177.584 0.038 0.000 1.186 55 A CA 1.757 53.806 52.037 0.020 0.000 0.620 55 A CB -0.455 18.551 19.000 0.010 0.000 0.822 55 A HN 0.294 nan 8.150 nan 0.000 0.443 56 M N -0.318 119.315 119.600 0.055 0.000 2.159 56 M HA -0.060 4.421 4.480 0.001 0.000 0.263 56 M C 2.179 178.530 176.300 0.086 0.000 1.063 56 M CA 2.148 57.496 55.300 0.081 0.000 1.110 56 M CB -0.679 31.974 32.600 0.089 0.000 1.374 56 M HN 0.297 nan 8.290 nan 0.000 0.411 57 S N -0.032 115.709 115.700 0.067 0.000 2.370 57 S HA -0.107 4.364 4.470 0.001 0.000 0.226 57 S C 1.851 176.499 174.600 0.080 0.000 1.033 57 S CA 1.689 59.931 58.200 0.068 0.000 1.011 57 S CB -0.494 62.735 63.200 0.049 0.000 0.852 57 S HN 0.599 nan 8.310 nan 0.000 0.457 58 I N 1.093 121.704 120.570 0.068 0.000 2.286 58 I HA -0.180 3.991 4.170 0.001 0.000 0.248 58 I C 2.338 178.524 176.117 0.114 0.000 1.115 58 I CA 0.941 62.286 61.300 0.074 0.000 1.392 58 I CB -0.192 37.832 38.000 0.040 0.000 1.065 58 I HN 0.327 nan 8.210 nan 0.000 0.418 59 M N -0.221 119.442 119.600 0.106 0.000 2.229 59 M HA -0.162 4.319 4.480 0.001 0.000 0.264 59 M C 2.038 178.465 176.300 0.212 0.000 1.063 59 M CA 1.495 56.884 55.300 0.149 0.000 1.114 59 M CB -1.540 31.124 32.600 0.106 0.000 1.387 59 M HN 0.245 nan 8.290 nan 0.000 0.420 60 N N 0.338 119.145 118.700 0.179 0.000 2.216 60 N HA -0.069 4.672 4.740 0.001 0.000 0.183 60 N C 1.563 177.178 175.510 0.176 0.000 1.017 60 N CA 1.536 54.709 53.050 0.205 0.000 0.861 60 N CB 0.056 38.657 38.487 0.191 0.000 0.986 60 N HN 0.142 nan 8.380 nan 0.000 0.428 61 S N -0.188 115.601 115.700 0.150 0.000 2.359 61 S HA -0.125 4.346 4.470 0.001 0.000 0.224 61 S C 1.613 176.295 174.600 0.137 0.000 1.035 61 S CA 1.092 59.368 58.200 0.127 0.000 1.018 61 S CB -0.622 62.646 63.200 0.114 0.000 0.876 61 S HN 0.505 nan 8.310 nan 0.000 0.448 62 F N 2.613 122.577 119.950 0.022 0.000 2.095 62 F HA -0.154 4.374 4.527 0.002 0.000 0.298 62 F C 2.102 177.888 175.800 -0.023 0.000 1.104 62 F CA 1.188 59.190 58.000 0.003 0.000 1.232 62 F CB -0.572 38.427 39.000 -0.002 0.000 0.987 62 F HN -0.023 nan 8.300 nan 0.000 0.475 63 V N 0.988 120.832 119.914 -0.115 0.000 2.427 63 V HA -0.291 3.830 4.120 0.001 0.000 0.248 63 V C 2.264 178.179 176.094 -0.298 0.000 1.051 63 V CA 2.013 64.088 62.300 -0.374 0.000 1.048 63 V CB -0.867 30.649 31.823 -0.512 0.000 0.666 63 V HN 0.399 nan 8.190 nan 0.000 0.456 64 N N 0.287 118.942 118.700 -0.076 0.000 2.106 64 N HA -0.179 4.562 4.740 0.001 0.000 0.188 64 N C 1.735 177.262 175.510 0.028 0.000 1.029 64 N CA 1.771 54.845 53.050 0.040 0.000 0.848 64 N CB -0.415 38.130 38.487 0.097 0.000 1.007 64 N HN 0.509 nan 8.380 nan 0.000 0.423 65 D N 1.029 121.411 120.400 -0.030 0.000 2.106 65 D HA -0.119 4.522 4.640 0.001 0.000 0.191 65 D C 1.919 178.162 176.300 -0.095 0.000 0.997 65 D CA 0.946 54.922 54.000 -0.041 0.000 0.834 65 D CB -0.119 40.661 40.800 -0.034 0.000 0.956 65 D HN -0.024 nan 8.370 nan 0.000 0.448 66 V N 0.305 120.065 119.914 -0.257 0.000 2.427 66 V HA -0.155 3.966 4.120 0.001 0.000 0.248 66 V C 2.277 178.291 176.094 -0.133 0.000 1.051 66 V CA 1.560 63.698 62.300 -0.271 0.000 1.048 66 V CB -0.835 30.682 31.823 -0.511 0.000 0.666 66 V HN 0.225 nan 8.190 nan 0.000 0.456 67 F N 1.488 121.309 119.950 -0.216 0.000 2.065 67 F HA -0.242 4.286 4.527 0.001 0.000 0.298 67 F C 2.423 178.172 175.800 -0.086 0.000 1.112 67 F CA 2.340 60.259 58.000 -0.135 0.000 1.212 67 F CB -0.146 38.798 39.000 -0.092 0.000 0.975 67 F HN 0.172 nan 8.300 nan 0.000 0.476 68 E N -0.139 120.163 120.200 0.170 0.000 2.077 68 E HA -0.205 4.146 4.350 0.001 0.000 0.193 68 E C 2.308 178.870 176.600 -0.063 0.000 0.989 68 E CA 1.223 57.670 56.400 0.079 0.000 0.800 68 E CB -0.136 29.640 29.700 0.127 0.000 0.746 68 E HN 0.465 nan 8.360 nan 0.000 0.452 69 R N 0.272 120.731 120.500 -0.069 0.000 2.075 69 R HA -0.060 4.281 4.340 0.001 0.000 0.232 69 R C 2.396 178.622 176.300 -0.122 0.000 1.126 69 R CA 0.971 57.024 56.100 -0.079 0.000 0.963 69 R CB -0.249 30.014 30.300 -0.062 0.000 0.858 69 R HN 0.225 nan 8.270 nan 0.000 0.435 70 I N 0.617 121.081 120.570 -0.177 0.000 2.233 70 I HA -0.193 3.978 4.170 0.001 0.000 0.243 70 I C 2.630 178.590 176.117 -0.262 0.000 1.093 70 I CA 1.106 62.284 61.300 -0.203 0.000 1.380 70 I CB -0.438 37.434 38.000 -0.214 0.000 1.067 70 I HN 0.146 nan 8.210 nan 0.000 0.413 71 A N 1.054 123.627 122.820 -0.413 0.000 1.933 71 A HA -0.108 4.213 4.320 0.001 0.000 0.218 71 A C 2.409 179.860 177.584 -0.222 0.000 1.175 71 A CA 1.818 53.610 52.037 -0.409 0.000 0.628 71 A CB -1.400 17.201 19.000 -0.665 0.000 0.814 71 A HN 0.463 nan 8.150 nan 0.000 0.444 72 G N -0.322 108.380 108.800 -0.164 0.000 2.480 72 G HA2 -0.307 3.653 3.960 0.001 0.000 0.216 72 G HA3 -0.307 3.653 3.960 0.001 0.000 0.216 72 G C 1.479 176.321 174.900 -0.097 0.000 1.200 72 G CA 1.411 46.454 45.100 -0.095 0.000 0.782 72 G HN 0.572 nan 8.290 nan 0.000 0.554 73 E N 0.684 120.825 120.200 -0.098 0.000 2.077 73 E HA 0.029 4.380 4.350 0.001 0.000 0.193 73 E C 2.740 179.270 176.600 -0.115 0.000 0.989 73 E CA 1.430 57.778 56.400 -0.086 0.000 0.800 73 E CB -0.535 29.128 29.700 -0.062 0.000 0.746 73 E HN 0.308 nan 8.360 nan 0.000 0.452 74 A N 0.094 122.836 122.820 -0.131 0.000 1.917 74 A HA -0.254 4.067 4.320 0.001 0.000 0.219 74 A C 2.401 179.889 177.584 -0.160 0.000 1.182 74 A CA 2.178 54.132 52.037 -0.138 0.000 0.633 74 A CB -1.193 17.716 19.000 -0.153 0.000 0.819 74 A HN 0.359 nan 8.150 nan 0.000 0.448 75 S N -0.472 115.135 115.700 -0.155 0.000 2.353 75 S HA -0.238 4.233 4.470 0.001 0.000 0.222 75 S C 2.195 176.693 174.600 -0.170 0.000 1.035 75 S CA 1.696 59.806 58.200 -0.149 0.000 1.025 75 S CB -0.355 62.802 63.200 -0.072 0.000 0.902 75 S HN 0.635 nan 8.310 nan 0.000 0.440 76 R N 0.298 120.671 120.500 -0.213 0.000 2.081 76 R HA 0.005 4.346 4.340 0.001 0.000 0.235 76 R C 2.462 178.311 176.300 -0.752 0.000 1.131 76 R CA 1.552 57.346 56.100 -0.509 0.000 0.960 76 R CB -0.644 29.346 30.300 -0.517 0.000 0.856 76 R HN 0.398 nan 8.270 nan 0.000 0.436 77 L N 0.343 121.340 121.223 -0.377 0.000 1.990 77 L HA -0.279 4.062 4.340 0.001 0.000 0.213 77 L C 2.693 179.477 176.870 -0.143 0.000 1.072 77 L CA 1.632 56.366 54.840 -0.177 0.000 0.755 77 L CB -0.582 41.431 42.059 -0.077 0.000 0.889 77 L HN 0.293 nan 8.230 nan 0.000 0.432 78 A N -1.138 121.569 122.820 -0.188 0.000 1.883 78 A HA -0.270 4.051 4.320 0.001 0.000 0.217 78 A C 2.143 179.629 177.584 -0.164 0.000 1.186 78 A CA 1.758 53.684 52.037 -0.184 0.000 0.624 78 A CB -0.885 17.959 19.000 -0.260 0.000 0.822 78 A HN 0.466 nan 8.150 nan 0.000 0.444 79 H N -1.546 117.431 119.070 -0.156 0.000 2.290 79 H HA -0.175 4.382 4.556 0.001 0.000 0.298 79 H C 2.092 177.433 175.328 0.021 0.000 1.087 79 H CA 2.083 58.069 56.048 -0.102 0.000 1.291 79 H CB -0.688 28.979 29.762 -0.158 0.000 1.369 79 H HN 0.617 nan 8.280 nan 0.000 0.492 80 Y N 1.007 121.376 120.300 0.115 0.000 2.241 80 Y HA -0.158 4.392 4.550 0.001 0.000 0.286 80 Y C 2.048 177.968 175.900 0.034 0.000 1.166 80 Y CA 0.777 58.910 58.100 0.056 0.000 1.203 80 Y CB -0.537 37.943 38.460 0.033 0.000 0.977 80 Y HN 0.256 nan 8.280 nan 0.000 0.529 81 N N 0.135 118.935 118.700 0.167 0.000 2.268 81 N HA 0.005 4.746 4.740 0.001 0.000 0.204 81 N C -0.355 175.189 175.510 0.056 0.000 1.124 81 N CA 0.127 53.231 53.050 0.091 0.000 0.838 81 N CB 0.101 38.622 38.487 0.057 0.000 0.994 81 N HN 0.240 nan 8.380 nan 0.000 0.489 82 K N 1.079 121.520 120.400 0.068 0.000 3.419 82 K HA -0.177 4.144 4.320 0.001 0.000 0.272 82 K C -0.679 175.930 176.600 0.014 0.000 0.973 82 K CA 0.630 56.948 56.287 0.051 0.000 0.749 82 K CB -0.629 31.900 32.500 0.048 0.000 1.403 82 K HN 0.151 nan 8.250 nan 0.000 0.456 83 R N -0.507 119.980 120.500 -0.021 0.000 2.750 83 R HA 0.302 4.643 4.340 0.001 0.000 0.281 83 R C 0.614 176.860 176.300 -0.089 0.000 0.972 83 R CA -0.767 55.303 56.100 -0.049 0.000 0.912 83 R CB 1.697 31.963 30.300 -0.057 0.000 1.187 83 R HN 0.066 nan 8.270 nan 0.000 0.464 84 S N -0.132 115.527 115.700 -0.067 0.000 2.524 84 S HA 0.052 4.523 4.470 0.001 0.000 0.216 84 S C 0.345 174.893 174.600 -0.088 0.000 0.987 84 S CA 0.296 58.453 58.200 -0.071 0.000 0.909 84 S CB 0.442 63.621 63.200 -0.036 0.000 0.781 84 S HN 0.572 nan 8.310 nan 0.000 0.521 85 T N 1.964 116.466 114.554 -0.087 0.000 2.841 85 T HA 0.553 4.904 4.350 0.001 0.000 0.283 85 T C -0.480 174.163 174.700 -0.094 0.000 1.000 85 T CA -0.429 61.625 62.100 -0.077 0.000 0.977 85 T CB 1.735 70.573 68.868 -0.050 0.000 0.979 85 T HN 0.044 nan 8.240 nan 0.000 0.446 86 I N 3.933 124.446 120.570 -0.095 0.000 2.301 86 I HA 0.291 4.462 4.170 0.001 0.000 0.292 86 I C 1.148 177.221 176.117 -0.073 0.000 1.046 86 I CA -0.217 61.025 61.300 -0.097 0.000 1.282 86 I CB 0.817 38.751 38.000 -0.110 0.000 1.409 86 I HN 0.780 nan 8.210 nan 0.000 0.484 87 T N 0.766 115.281 114.554 -0.065 0.000 2.922 87 T HA 0.229 4.579 4.350 0.001 0.000 0.281 87 T C 1.289 175.956 174.700 -0.054 0.000 1.005 87 T CA -0.107 61.962 62.100 -0.050 0.000 0.982 87 T CB 1.483 70.329 68.868 -0.036 0.000 1.158 87 T HN 0.530 nan 8.240 nan 0.000 0.566 88 S N -0.166 115.507 115.700 -0.045 0.000 2.419 88 S HA -0.180 4.291 4.470 0.001 0.000 0.235 88 S C 2.048 176.623 174.600 -0.041 0.000 1.019 88 S CA 0.918 59.091 58.200 -0.046 0.000 0.982 88 S CB -0.728 62.451 63.200 -0.035 0.000 0.789 88 S HN 0.754 nan 8.310 nan 0.000 0.490 89 R N 1.088 121.567 120.500 -0.034 0.000 2.081 89 R HA -0.089 4.252 4.340 0.001 0.000 0.235 89 R C 2.167 178.443 176.300 -0.039 0.000 1.131 89 R CA 1.694 57.776 56.100 -0.030 0.000 0.960 89 R CB -0.206 30.080 30.300 -0.023 0.000 0.856 89 R HN 0.408 nan 8.270 nan 0.000 0.436 90 E N 0.251 120.420 120.200 -0.051 0.000 2.072 90 E HA -0.150 4.200 4.350 0.001 0.000 0.191 90 E C 1.810 178.366 176.600 -0.074 0.000 0.985 90 E CA 1.026 57.387 56.400 -0.065 0.000 0.801 90 E CB -0.089 29.560 29.700 -0.085 0.000 0.750 90 E HN 0.280 nan 8.360 nan 0.000 0.452 91 I N 0.831 121.353 120.570 -0.080 0.000 2.226 91 I HA -0.268 3.903 4.170 0.001 0.000 0.245 91 I C 2.448 178.524 176.117 -0.068 0.000 1.100 91 I CA 1.389 62.635 61.300 -0.090 0.000 1.374 91 I CB -1.178 36.765 38.000 -0.094 0.000 1.057 91 I HN 0.259 nan 8.210 nan 0.000 0.413 92 Q N 0.978 120.748 119.800 -0.051 0.000 1.993 92 Q HA -0.197 4.144 4.340 0.001 0.000 0.202 92 Q C 2.189 178.170 176.000 -0.032 0.000 0.984 92 Q CA 2.921 58.702 55.803 -0.037 0.000 0.837 92 Q CB -0.051 28.670 28.738 -0.028 0.000 0.902 92 Q HN 0.430 nan 8.270 nan 0.000 0.423 93 T N 0.922 115.458 114.554 -0.029 0.000 2.699 93 T HA -0.208 4.143 4.350 0.001 0.000 0.268 93 T C 1.798 176.483 174.700 -0.025 0.000 1.036 93 T CA 1.318 63.406 62.100 -0.021 0.000 1.147 93 T CB -0.540 68.320 68.868 -0.013 0.000 0.862 93 T HN 0.504 nan 8.240 nan 0.000 0.446 94 A N 1.035 123.829 122.820 -0.042 0.000 1.883 94 A HA -0.083 4.238 4.320 0.001 0.000 0.217 94 A C 2.618 180.175 177.584 -0.045 0.000 1.186 94 A CA 1.569 53.575 52.037 -0.052 0.000 0.624 94 A CB -1.150 17.799 19.000 -0.084 0.000 0.822 94 A HN 0.355 nan 8.150 nan 0.000 0.444 95 V N -0.054 119.832 119.914 -0.047 0.000 2.332 95 V HA -0.301 3.819 4.120 0.001 0.000 0.248 95 V C 2.667 178.750 176.094 -0.019 0.000 1.055 95 V CA 2.398 64.677 62.300 -0.035 0.000 1.038 95 V CB -0.785 31.018 31.823 -0.032 0.000 0.651 95 V HN 0.534 nan 8.190 nan 0.000 0.450 96 R N -0.737 119.753 120.500 -0.016 0.000 2.115 96 R HA -0.026 4.314 4.340 0.001 0.000 0.230 96 R C 2.220 178.518 176.300 -0.003 0.000 1.111 96 R CA 1.104 57.200 56.100 -0.008 0.000 0.976 96 R CB -0.261 30.034 30.300 -0.008 0.000 0.870 96 R HN 0.445 nan 8.270 nan 0.000 0.445 97 L N 0.041 121.261 121.223 -0.005 0.000 2.109 97 L HA -0.130 4.211 4.340 0.001 0.000 0.207 97 L C 2.115 178.985 176.870 0.000 0.000 1.086 97 L CA 1.027 55.868 54.840 0.002 0.000 0.760 97 L CB -0.185 41.878 42.059 0.007 0.000 0.910 97 L HN 0.162 nan 8.230 nan 0.000 0.437 98 L N -0.891 120.327 121.223 -0.008 0.000 2.145 98 L HA 0.040 4.381 4.340 0.001 0.000 0.201 98 L C 0.836 177.708 176.870 0.003 0.000 1.075 98 L CA 0.244 55.080 54.840 -0.007 0.000 0.773 98 L CB 0.091 42.135 42.059 -0.025 0.000 0.936 98 L HN 0.071 nan 8.230 nan 0.000 0.451 99 L N 0.590 121.816 121.223 0.005 0.000 2.371 99 L HA 0.252 4.593 4.340 0.001 0.000 0.272 99 L C -2.081 174.802 176.870 0.022 0.000 1.124 99 L CA -1.991 52.861 54.840 0.020 0.000 0.816 99 L CB -0.130 41.944 42.059 0.026 0.000 1.129 99 L HN -0.121 nan 8.230 nan 0.000 0.448 100 P HA 0.074 nan 4.420 nan 0.000 0.272 100 P C 0.853 178.170 177.300 0.029 0.000 1.223 100 P CA -0.103 63.014 63.100 0.027 0.000 0.784 100 P CB 0.735 32.454 31.700 0.031 0.000 0.923 101 G N 1.835 110.648 108.800 0.022 0.000 3.331 101 G HA2 -0.415 3.546 3.960 0.001 0.000 0.259 101 G HA3 -0.415 3.546 3.960 0.001 0.000 0.259 101 G C 1.412 176.328 174.900 0.026 0.000 1.004 101 G CA 1.617 46.728 45.100 0.018 0.000 0.753 101 G HN 0.567 nan 8.290 nan 0.000 1.125 102 E N -0.306 119.921 120.200 0.046 0.000 2.204 102 E HA 0.013 4.364 4.350 0.001 0.000 0.194 102 E C 2.507 179.197 176.600 0.149 0.000 0.989 102 E CA 0.531 56.981 56.400 0.084 0.000 0.824 102 E CB -0.292 29.471 29.700 0.105 0.000 0.756 102 E HN 0.317 nan 8.360 nan 0.000 0.477 103 L N -0.093 121.195 121.223 0.108 0.000 2.072 103 L HA 0.034 4.375 4.340 0.001 0.000 0.205 103 L C 2.119 179.044 176.870 0.091 0.000 1.079 103 L CA 1.775 56.681 54.840 0.111 0.000 0.752 103 L CB -1.124 40.982 42.059 0.078 0.000 0.906 103 L HN 0.199 nan 8.230 nan 0.000 0.436 104 A N -0.552 122.299 122.820 0.052 0.000 1.851 104 A HA -0.307 4.014 4.320 0.001 0.000 0.216 104 A C 2.425 180.017 177.584 0.014 0.000 1.195 104 A CA 2.205 54.258 52.037 0.026 0.000 0.622 104 A CB -0.682 18.324 19.000 0.010 0.000 0.831 104 A HN 0.404 nan 8.150 nan 0.000 0.444 105 K N -1.291 119.099 120.400 -0.018 0.000 2.034 105 K HA -0.278 4.043 4.320 0.001 0.000 0.214 105 K C 2.039 178.576 176.600 -0.106 0.000 1.051 105 K CA 1.990 58.222 56.287 -0.092 0.000 0.931 105 K CB -0.451 31.949 32.500 -0.168 0.000 0.715 105 K HN 0.685 nan 8.250 nan 0.000 0.446 106 H N -0.372 118.701 119.070 0.006 0.000 2.353 106 H HA -0.081 4.476 4.556 0.001 0.000 0.300 106 H C 2.103 177.435 175.328 0.007 0.000 1.090 106 H CA 1.426 57.478 56.048 0.007 0.000 1.327 106 H CB -0.194 29.574 29.762 0.010 0.000 1.383 106 H HN 0.425 nan 8.280 nan 0.000 0.508 107 A N 0.795 123.691 122.820 0.126 0.000 1.877 107 A HA -0.123 4.198 4.320 0.001 0.000 0.216 107 A C 2.858 180.461 177.584 0.032 0.000 1.186 107 A CA 1.643 53.719 52.037 0.066 0.000 0.620 107 A CB -0.928 18.101 19.000 0.047 0.000 0.822 107 A HN 0.203 nan 8.150 nan 0.000 0.443 108 V N 0.987 120.910 119.914 0.015 0.000 2.324 108 V HA -0.284 3.837 4.120 0.001 0.000 0.250 108 V C 3.057 179.152 176.094 0.001 0.000 1.060 108 V CA 2.580 64.879 62.300 -0.002 0.000 1.042 108 V CB -1.010 30.804 31.823 -0.014 0.000 0.650 108 V HN 0.847 nan 8.190 nan 0.000 0.450 109 S N -0.737 114.966 115.700 0.005 0.000 2.371 109 S HA -0.172 4.299 4.470 0.001 0.000 0.224 109 S C 1.873 176.489 174.600 0.026 0.000 1.029 109 S CA 1.060 59.266 58.200 0.009 0.000 0.978 109 S CB -0.401 62.798 63.200 -0.001 0.000 0.833 109 S HN 0.568 nan 8.310 nan 0.000 0.466 110 E N 1.627 121.853 120.200 0.043 0.000 2.097 110 E HA -0.087 4.264 4.350 0.001 0.000 0.196 110 E C 2.186 178.800 176.600 0.024 0.000 1.000 110 E CA 1.425 57.849 56.400 0.041 0.000 0.804 110 E CB -0.973 28.756 29.700 0.048 0.000 0.740 110 E HN 0.719 nan 8.360 nan 0.000 0.454 111 G N -0.070 108.738 108.800 0.013 0.000 2.453 111 G HA2 -0.146 3.815 3.960 0.001 0.000 0.215 111 G HA3 -0.146 3.815 3.960 0.001 0.000 0.215 111 G C 1.661 176.561 174.900 0.000 0.000 1.147 111 G CA 0.934 46.034 45.100 -0.001 0.000 0.802 111 G HN 0.204 nan 8.290 nan 0.000 0.535 112 T N 0.452 115.009 114.554 0.005 0.000 2.777 112 T HA -0.066 4.285 4.350 0.001 0.000 0.266 112 T C 2.221 176.932 174.700 0.019 0.000 1.040 112 T CA 1.456 63.561 62.100 0.008 0.000 1.141 112 T CB -0.097 68.774 68.868 0.005 0.000 0.868 112 T HN 0.382 nan 8.240 nan 0.000 0.444 113 K N 1.133 121.546 120.400 0.022 0.000 2.063 113 K HA -0.068 4.253 4.320 0.001 0.000 0.208 113 K C 2.409 179.032 176.600 0.039 0.000 1.048 113 K CA 1.357 57.662 56.287 0.029 0.000 0.928 113 K CB -0.304 32.214 32.500 0.030 0.000 0.713 113 K HN 0.279 nan 8.250 nan 0.000 0.442 114 A N 0.382 123.222 122.820 0.034 0.000 1.969 114 A HA -0.057 4.264 4.320 0.001 0.000 0.218 114 A C 2.154 179.776 177.584 0.064 0.000 1.169 114 A CA 1.296 53.358 52.037 0.043 0.000 0.635 114 A CB -0.311 18.699 19.000 0.016 0.000 0.810 114 A HN 0.187 nan 8.150 nan 0.000 0.445 115 V N -0.695 119.247 119.914 0.046 0.000 2.453 115 V HA -0.169 3.952 4.120 0.001 0.000 0.247 115 V C 2.700 178.867 176.094 0.121 0.000 1.048 115 V CA 2.307 64.650 62.300 0.072 0.000 1.049 115 V CB -0.994 30.847 31.823 0.030 0.000 0.672 115 V HN 0.575 nan 8.190 nan 0.000 0.457 116 T N -0.325 114.276 114.554 0.077 0.000 2.595 116 T HA -0.280 4.071 4.350 0.001 0.000 0.264 116 T C 1.980 176.726 174.700 0.078 0.000 1.058 116 T CA 2.005 64.144 62.100 0.066 0.000 1.166 116 T CB -0.262 68.630 68.868 0.041 0.000 0.863 116 T HN 0.352 nan 8.240 nan 0.000 0.415 117 K N -0.366 120.082 120.400 0.079 0.000 2.173 117 K HA -0.192 4.129 4.320 0.001 0.000 0.207 117 K C 2.091 178.756 176.600 0.108 0.000 1.046 117 K CA 1.489 57.823 56.287 0.078 0.000 0.929 117 K CB -0.237 32.308 32.500 0.075 0.000 0.720 117 K HN 0.506 nan 8.250 nan 0.000 0.453 118 Y N 0.237 120.543 120.300 0.009 0.000 2.365 118 Y HA -0.072 4.479 4.550 0.001 0.000 0.293 118 Y C 2.025 177.929 175.900 0.007 0.000 1.119 118 Y CA 1.359 59.464 58.100 0.009 0.000 1.203 118 Y CB -0.010 38.455 38.460 0.009 0.000 1.026 118 Y HN -0.045 nan 8.280 nan 0.000 0.549 119 T N -0.542 114.044 114.554 0.053 0.000 2.732 119 T HA -0.078 4.273 4.350 0.001 0.000 0.261 119 T C 1.100 175.762 174.700 -0.063 0.000 1.040 119 T CA 1.552 63.637 62.100 -0.026 0.000 1.145 119 T CB -0.344 68.553 68.868 0.048 0.000 0.866 119 T HN 0.148 nan 8.240 nan 0.000 0.427 120 S N 1.898 117.584 115.700 -0.022 0.000 4.069 120 S HA 0.609 5.079 4.470 0.001 0.000 0.192 120 S C -0.127 174.452 174.600 -0.035 0.000 1.441 120 S CA -0.501 57.685 58.200 -0.023 0.000 0.994 120 S CB -0.427 62.772 63.200 -0.002 0.000 1.456 120 S HN 0.553 nan 8.310 nan 0.000 0.458 121 A N 2.598 125.375 122.820 -0.071 0.000 2.511 121 A HA 0.443 4.764 4.320 0.001 0.000 0.292 121 A C -0.053 177.470 177.584 -0.103 0.000 1.045 121 A CA -1.302 50.691 52.037 -0.073 0.000 0.870 121 A CB 0.815 19.776 19.000 -0.065 0.000 1.361 121 A HN 0.514 nan 8.150 nan 0.000 0.396 122 K N 0.000 120.359 120.400 -0.069 0.000 2.780 122 K HA 0.000 4.321 4.320 0.001 0.000 0.191 122 K CA 0.000 56.248 56.287 -0.065 0.000 0.838 122 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543