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 1pcs_1_A DATA FIRST_RESID -2 DATA SEQUENCE ANXATVKMGS DSGALVFEPS TVTIKAGEEV KWVNNKLSPH NIVFDADGVP DATA SEQUENCE AXDTAAKLSH KXXGLLFAAG ESFTSTFTEP GTYTYYCEPH RGAGMVGKVV DATA SEQUENCE VE 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 -2 A HA 0.000 nan 4.320 nan 0.000 0.244 -2 A C 0.000 177.550 177.584 -0.056 0.000 1.274 -2 A CA 0.000 52.014 52.037 -0.039 0.000 0.836 -2 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 2 T N 1.331 115.784 114.554 -0.168 0.000 2.824 2 T HA 0.585 nan 4.350 nan 0.000 0.282 2 T C -0.799 173.812 174.700 -0.148 0.000 0.993 2 T CA -0.165 61.835 62.100 -0.166 0.000 0.967 2 T CB 1.346 70.161 68.868 -0.088 0.000 0.960 2 T HN 0.182 8.346 8.240 -0.126 0.000 0.441 3 V N 7.231 127.034 119.914 -0.186 0.000 2.487 3 V HA 0.347 nan 4.120 nan 0.000 0.298 3 V C -1.552 174.617 176.094 0.125 0.000 1.028 3 V CA -1.204 61.077 62.300 -0.033 0.000 0.860 3 V CB 2.165 33.947 31.823 -0.069 0.000 0.991 3 V HN 0.990 9.019 8.190 -0.268 0.000 0.427 4 K N 5.826 126.307 120.400 0.135 0.000 2.249 4 K HA 0.493 nan 4.320 nan 0.000 0.280 4 K C -0.492 176.192 176.600 0.140 0.000 1.033 4 K CA -0.756 55.599 56.287 0.114 0.000 0.946 4 K CB 1.045 33.575 32.500 0.050 0.000 1.005 4 K HN 0.768 8.986 8.250 0.107 0.097 0.469 5 M N 4.243 123.877 119.600 0.057 0.000 2.069 5 M HA 0.158 nan 4.480 nan 0.000 0.349 5 M C -0.605 175.433 176.300 -0.436 0.000 1.194 5 M CA -0.238 54.909 55.300 -0.255 0.000 1.081 5 M CB 0.310 32.787 32.600 -0.204 0.000 1.500 5 M HN 0.556 8.892 8.290 0.077 0.000 0.438 6 G N 3.773 112.306 108.800 -0.446 0.000 3.421 6 G HA2 -0.370 nan 3.960 nan 0.000 0.686 6 G HA3 -0.370 nan 3.960 nan 0.000 0.686 6 G C -1.231 173.609 174.900 -0.100 0.000 1.056 6 G CA -0.623 44.341 45.100 -0.226 0.000 0.891 6 G HN 0.552 8.559 8.290 -0.472 0.000 0.514 7 S N 3.100 118.754 115.700 -0.077 0.000 2.600 7 S HA 0.130 nan 4.470 nan 0.000 0.265 7 S C 0.735 175.323 174.600 -0.019 0.000 1.325 7 S CA -1.281 56.898 58.200 -0.035 0.000 1.002 7 S CB 1.905 65.087 63.200 -0.030 0.000 0.921 7 S HN 0.032 8.285 8.310 -0.096 0.000 0.554 8 D N 3.057 123.452 120.400 -0.008 0.000 2.178 8 D HA -0.162 nan 4.640 nan 0.000 0.201 8 D C 1.921 178.217 176.300 -0.006 0.000 0.980 8 D CA 3.201 57.199 54.000 -0.003 0.000 0.842 8 D CB -0.577 40.223 40.800 -0.000 0.000 0.948 8 D HN 0.594 8.961 8.370 -0.005 0.000 0.472 9 S N -3.350 112.345 115.700 -0.009 0.000 2.607 9 S HA -0.085 nan 4.470 nan 0.000 0.224 9 S C 0.419 175.009 174.600 -0.015 0.000 0.969 9 S CA 0.414 58.608 58.200 -0.011 0.000 0.927 9 S CB -0.373 62.821 63.200 -0.010 0.000 0.772 9 S HN -0.296 7.991 8.310 -0.010 0.017 0.533 10 G N 1.422 110.211 108.800 -0.019 0.000 2.256 10 G HA2 -0.428 nan 3.960 nan 0.000 0.272 10 G HA3 -0.428 nan 3.960 nan 0.000 0.272 10 G C -1.647 173.230 174.900 -0.038 0.000 1.076 10 G CA 0.027 45.112 45.100 -0.024 0.000 0.882 10 G HN -0.330 7.739 8.290 -0.017 0.212 0.497 11 A N -1.144 121.646 122.820 -0.050 0.000 2.355 11 A HA 0.387 nan 4.320 nan 0.000 0.324 11 A C -0.764 176.757 177.584 -0.105 0.000 1.117 11 A CA -1.950 50.047 52.037 -0.066 0.000 0.785 11 A CB 2.627 21.597 19.000 -0.051 0.000 1.254 11 A HN -0.146 7.976 8.150 -0.047 0.000 0.453 12 L N 3.114 124.256 121.223 -0.134 0.000 2.382 12 L HA 0.076 nan 4.340 nan 0.000 0.259 12 L C -0.982 175.772 176.870 -0.193 0.000 1.291 12 L CA -0.015 54.705 54.840 -0.199 0.000 1.176 12 L CB -1.676 40.225 42.059 -0.263 0.000 1.373 12 L HN 0.356 8.517 8.230 -0.115 0.000 0.426 13 V N -5.735 114.039 119.914 -0.232 0.000 3.159 13 V HA 0.538 nan 4.120 nan 0.000 0.308 13 V C -1.826 174.091 176.094 -0.294 0.000 1.190 13 V CA -3.337 58.840 62.300 -0.206 0.000 1.037 13 V CB 3.941 35.725 31.823 -0.065 0.000 1.060 13 V HN -0.357 7.657 8.190 -0.234 0.035 0.437 14 F N 0.524 120.475 119.950 0.001 0.000 2.410 14 F HA 0.407 nan 4.527 nan 0.000 0.349 14 F C -1.015 174.815 175.800 0.050 0.000 1.117 14 F CA -0.064 57.974 58.000 0.064 0.000 1.104 14 F CB 1.155 40.245 39.000 0.151 0.000 1.122 14 F HN 0.471 8.836 8.300 0.108 0.000 0.483 15 E N 4.051 124.374 120.200 0.205 0.000 2.220 15 E HA 0.486 nan 4.350 nan 0.000 0.256 15 E C -2.492 174.171 176.600 0.105 0.000 0.881 15 E CA -4.030 52.440 56.400 0.117 0.000 0.766 15 E CB 3.058 32.789 29.700 0.052 0.000 1.187 15 E HN 0.441 8.929 8.360 0.213 0.000 0.419 16 P HA 0.303 nan 4.420 nan 0.000 0.279 16 P C -0.569 176.809 177.300 0.130 0.000 1.239 16 P CA -0.696 62.452 63.100 0.080 0.000 0.789 16 P CB 1.737 33.461 31.700 0.040 0.000 0.933 17 S N -0.569 115.202 115.700 0.118 0.000 2.399 17 S HA -0.225 nan 4.470 nan 0.000 0.231 17 S C 0.077 174.727 174.600 0.083 0.000 1.022 17 S CA 2.234 60.509 58.200 0.126 0.000 0.983 17 S CB 0.090 63.340 63.200 0.083 0.000 0.803 17 S HN 0.406 8.769 8.310 0.087 0.000 0.480 18 T N 3.257 117.850 114.554 0.065 0.000 2.812 18 T HA 0.352 nan 4.350 nan 0.000 0.282 18 T C -1.402 173.320 174.700 0.037 0.000 0.990 18 T CA -0.739 61.394 62.100 0.055 0.000 0.960 18 T CB 2.347 71.237 68.868 0.038 0.000 0.948 18 T HN -0.650 7.609 8.240 0.058 0.015 0.438 19 V N 0.885 120.813 119.914 0.025 0.000 2.914 19 V HA 0.680 nan 4.120 nan 0.000 0.314 19 V C -1.986 174.082 176.094 -0.045 0.000 1.084 19 V CA -2.551 59.732 62.300 -0.027 0.000 0.963 19 V CB 3.632 35.407 31.823 -0.081 0.000 1.025 19 V HN 0.394 8.614 8.190 0.051 0.000 0.432 20 T N 5.962 120.483 114.554 -0.054 0.000 2.809 20 T HA 0.826 nan 4.350 nan 0.000 0.284 20 T C -1.104 173.551 174.700 -0.075 0.000 0.992 20 T CA -0.307 61.762 62.100 -0.052 0.000 0.957 20 T CB 0.437 69.291 68.868 -0.023 0.000 0.942 20 T HN -0.121 8.088 8.240 -0.052 0.000 0.439 21 I N 0.345 120.857 120.570 -0.096 0.000 3.206 21 I HA 0.766 nan 4.170 nan 0.000 0.313 21 I C -1.933 174.152 176.117 -0.052 0.000 1.103 21 I CA -2.996 58.249 61.300 -0.092 0.000 0.985 21 I CB 3.673 41.584 38.000 -0.148 0.000 1.240 21 I HN 0.920 9.070 8.210 -0.101 0.000 0.464 22 K N -0.776 119.604 120.400 -0.034 0.000 2.110 22 K HA 0.487 nan 4.320 nan 0.000 0.263 22 K C -0.279 176.326 176.600 0.007 0.000 0.975 22 K CA -1.702 54.581 56.287 -0.008 0.000 0.895 22 K CB 1.698 34.195 32.500 -0.005 0.000 1.060 22 K HN 0.073 8.643 8.250 -0.040 -0.344 0.448 23 A N 2.717 125.554 122.820 0.028 0.000 2.565 23 A HA -0.306 nan 4.320 nan 0.000 0.237 23 A C 0.598 178.204 177.584 0.037 0.000 1.053 23 A CA 1.713 53.779 52.037 0.049 0.000 0.755 23 A CB -0.588 18.444 19.000 0.054 0.000 0.980 23 A HN 0.393 8.560 8.150 0.028 0.000 0.506 24 G N 3.539 112.367 108.800 0.047 0.000 2.254 24 G HA2 -0.387 nan 3.960 nan 0.000 0.225 24 G HA3 -0.387 nan 3.960 nan 0.000 0.225 24 G C -0.182 174.737 174.900 0.032 0.000 1.003 24 G CA -0.219 44.899 45.100 0.031 0.000 0.622 24 G HN 0.793 9.002 8.290 0.069 0.123 0.507 25 E N 1.857 122.077 120.200 0.033 0.000 2.351 25 E HA 0.289 nan 4.350 nan 0.000 0.255 25 E C -1.423 175.214 176.600 0.061 0.000 1.188 25 E CA -0.320 56.093 56.400 0.021 0.000 0.940 25 E CB 1.170 30.861 29.700 -0.014 0.000 1.094 25 E HN -0.292 8.009 8.360 0.032 0.078 0.474 26 E N -3.386 116.833 120.200 0.031 0.000 2.320 26 E HA 0.843 nan 4.350 nan 0.000 0.264 26 E C -1.357 175.218 176.600 -0.041 0.000 0.923 26 E CA -1.561 54.880 56.400 0.067 0.000 0.796 26 E CB 3.636 33.365 29.700 0.047 0.000 1.262 26 E HN -0.119 8.539 8.360 -0.003 -0.300 0.428 27 V N -1.115 118.758 119.914 -0.068 0.000 2.588 27 V HA 0.549 nan 4.120 nan 0.000 0.304 27 V C -2.021 173.797 176.094 -0.460 0.000 1.042 27 V CA -1.178 60.886 62.300 -0.394 0.000 0.877 27 V CB 2.359 33.755 31.823 -0.712 0.000 0.996 27 V HN 0.447 8.696 8.190 0.099 0.000 0.425 28 K N 5.029 125.173 120.400 -0.427 0.000 2.323 28 K HA 0.639 nan 4.320 nan 0.000 0.259 28 K C -1.540 174.896 176.600 -0.274 0.000 0.947 28 K CA -1.757 54.400 56.287 -0.217 0.000 0.819 28 K CB 3.189 35.639 32.500 -0.083 0.000 1.109 28 K HN 0.634 8.643 8.250 -0.402 0.000 0.429 29 W N 4.967 126.296 121.300 0.048 0.000 2.361 29 W HA 0.447 nan 4.660 nan 0.000 0.309 29 W C -0.899 175.645 176.519 0.042 0.000 1.122 29 W CA -0.671 56.721 57.345 0.077 0.000 1.208 29 W CB 2.053 31.589 29.460 0.126 0.000 1.246 29 W HN 0.728 9.162 8.180 0.423 0.000 0.490 30 V N 4.606 124.646 119.914 0.211 0.000 2.448 30 V HA 0.302 nan 4.120 nan 0.000 0.295 30 V C -1.131 175.029 176.094 0.110 0.000 1.025 30 V CA -1.900 60.464 62.300 0.108 0.000 0.859 30 V CB 1.369 33.223 31.823 0.052 0.000 0.988 30 V HN 0.876 9.193 8.190 0.211 0.000 0.431 31 N N 7.805 126.553 118.700 0.080 0.000 2.452 31 N HA -0.087 nan 4.740 nan 0.000 0.266 31 N C -0.892 174.665 175.510 0.078 0.000 1.209 31 N CA 0.678 53.787 53.050 0.099 0.000 0.929 31 N CB 1.108 39.642 38.487 0.080 0.000 1.063 31 N HN 0.437 8.841 8.380 0.040 0.000 0.472 32 N N 7.796 126.541 118.700 0.075 0.000 2.804 32 N HA 0.281 nan 4.740 nan 0.000 0.233 32 N C -0.187 175.363 175.510 0.066 0.000 1.020 32 N CA 0.853 53.934 53.050 0.052 0.000 1.164 32 N CB 2.602 41.104 38.487 0.025 0.000 1.571 32 N HN 0.318 8.740 8.380 0.070 0.000 0.551 33 K N -1.677 118.771 120.400 0.081 0.000 2.480 33 K HA 0.317 nan 4.320 nan 0.000 0.258 33 K C -1.118 175.578 176.600 0.159 0.000 0.990 33 K CA -1.445 54.892 56.287 0.083 0.000 0.857 33 K CB 3.083 35.604 32.500 0.035 0.000 1.384 33 K HN -0.460 7.829 8.250 0.065 0.000 0.446 34 L N -1.374 119.892 121.223 0.072 0.000 3.597 34 L HA -0.327 nan 4.340 nan 0.000 0.440 34 L C -0.472 176.329 176.870 -0.115 0.000 1.277 34 L CA 0.281 55.124 54.840 0.007 0.000 0.852 34 L CB -1.584 40.454 42.059 -0.035 0.000 1.708 34 L HN 0.537 8.794 8.230 0.045 0.000 0.885 35 S N -0.532 115.093 115.700 -0.124 0.000 2.580 35 S HA 0.161 nan 4.470 nan 0.000 0.266 35 S C -1.003 173.423 174.600 -0.290 0.000 1.354 35 S CA -0.625 57.374 58.200 -0.335 0.000 1.008 35 S CB 0.213 63.339 63.200 -0.124 0.000 0.898 35 S HN -0.187 8.112 8.310 -0.018 0.000 0.555 36 P HA 0.311 nan 4.420 nan 0.000 0.283 36 P C -2.043 174.855 177.300 -0.671 0.000 1.271 36 P CA -0.631 62.043 63.100 -0.710 0.000 0.841 36 P CB 1.766 32.785 31.700 -1.135 0.000 1.122 37 H N -2.151 116.817 119.070 -0.170 0.000 2.980 37 H HA 0.494 nan 4.556 nan 0.000 0.367 37 H C -1.554 173.784 175.328 0.016 0.000 1.206 37 H CA -0.834 55.193 56.048 -0.034 0.000 1.126 37 H CB 4.601 34.384 29.762 0.034 0.000 1.838 37 H HN -0.104 8.029 8.280 -0.245 0.000 0.552 38 N N -1.055 117.773 118.700 0.212 0.000 2.934 38 N HA 0.523 nan 4.740 nan 0.000 0.253 38 N C -1.715 173.835 175.510 0.067 0.000 1.466 38 N CA -0.920 52.222 53.050 0.153 0.000 0.858 38 N CB 2.904 41.429 38.487 0.065 0.000 1.459 38 N HN -0.155 8.372 8.380 0.245 0.000 0.532 39 I N -1.033 119.448 120.570 -0.149 0.000 2.410 39 I HA 0.213 nan 4.170 nan 0.000 0.286 39 I C -1.535 174.317 176.117 -0.441 0.000 1.009 39 I CA -0.701 60.338 61.300 -0.434 0.000 1.111 39 I CB 2.221 39.648 38.000 -0.956 0.000 1.262 39 I HN 0.164 8.289 8.210 -0.141 0.000 0.443 40 V N 7.510 127.094 119.914 -0.550 0.000 2.443 40 V HA 0.510 nan 4.120 nan 0.000 0.293 40 V C -1.080 174.664 176.094 -0.582 0.000 1.021 40 V CA -1.333 60.636 62.300 -0.552 0.000 0.848 40 V CB 1.901 33.297 31.823 -0.711 0.000 0.998 40 V HN 0.639 8.489 8.190 -0.566 0.000 0.424 41 F N 8.459 128.274 119.950 -0.226 0.000 2.396 41 F HA 0.103 nan 4.527 nan 0.000 0.343 41 F C -0.238 175.576 175.800 0.022 0.000 1.104 41 F CA 0.034 58.022 58.000 -0.021 0.000 1.161 41 F CB 1.173 40.209 39.000 0.059 0.000 1.146 41 F HN 0.321 8.698 8.300 0.128 0.000 0.522 42 D N 1.834 122.403 120.400 0.282 0.000 2.329 42 D HA 0.028 nan 4.640 nan 0.000 0.246 42 D C -0.324 176.100 176.300 0.207 0.000 1.111 42 D CA -1.067 53.086 54.000 0.254 0.000 0.941 42 D CB 0.858 41.820 40.800 0.271 0.000 1.169 42 D HN -0.056 8.494 8.370 0.301 0.000 0.441 43 A N -0.530 122.374 122.820 0.140 0.000 2.370 43 A HA 0.064 nan 4.320 nan 0.000 0.238 43 A C 0.108 177.726 177.584 0.056 0.000 1.289 43 A CA -0.601 51.490 52.037 0.090 0.000 0.885 43 A CB -0.394 18.644 19.000 0.063 0.000 0.961 43 A HN 0.165 8.395 8.150 0.133 0.000 0.499 44 D N -1.908 118.530 120.400 0.064 0.000 2.277 44 D HA -0.009 nan 4.640 nan 0.000 0.249 44 D C 0.540 176.844 176.300 0.008 0.000 1.134 44 D CA -0.045 53.975 54.000 0.034 0.000 0.863 44 D CB 0.102 40.925 40.800 0.039 0.000 1.143 44 D HN -0.881 7.631 8.370 0.094 -0.085 0.458 45 G N 2.891 111.681 108.800 -0.017 0.000 2.217 45 G HA2 -0.298 nan 3.960 nan 0.000 0.246 45 G HA3 -0.298 nan 3.960 nan 0.000 0.246 45 G C -1.231 173.607 174.900 -0.104 0.000 0.990 45 G CA 0.326 45.395 45.100 -0.050 0.000 0.627 45 G HN 0.403 8.687 8.290 -0.010 0.000 0.522 46 V N -4.988 114.864 119.914 -0.103 0.000 3.078 46 V HA 0.564 nan 4.120 nan 0.000 0.311 46 V C -2.738 173.323 176.094 -0.055 0.000 1.138 46 V CA -3.517 58.695 62.300 -0.147 0.000 1.007 46 V CB 1.320 32.959 31.823 -0.306 0.000 1.045 46 V HN -0.881 7.204 8.190 -0.055 0.071 0.432 47 P HA 0.080 nan 4.420 nan 0.000 0.267 47 P C -0.704 176.595 177.300 -0.002 0.000 1.205 47 P CA -0.005 63.087 63.100 -0.014 0.000 0.765 47 P CB 0.414 32.109 31.700 -0.009 0.000 0.828 51 T N 5.061 119.589 114.554 -0.042 0.000 2.737 51 T HA -0.184 nan 4.350 nan 0.000 0.265 51 T C 1.005 175.640 174.700 -0.109 0.000 1.038 51 T CA 3.345 65.406 62.100 -0.065 0.000 1.144 51 T CB 0.051 68.922 68.868 0.005 0.000 0.866 51 T HN -0.273 7.953 8.240 -0.023 0.000 0.434 52 A N 0.460 123.257 122.820 -0.038 0.000 1.908 52 A HA -0.333 nan 4.320 nan 0.000 0.218 52 A C 1.522 179.072 177.584 -0.058 0.000 1.181 52 A CA 3.049 55.075 52.037 -0.018 0.000 0.627 52 A CB -0.861 18.200 19.000 0.101 0.000 0.818 52 A HN -0.193 7.956 8.150 -0.001 0.000 0.445 53 A N -2.113 120.671 122.820 -0.061 0.000 1.898 53 A HA -0.256 nan 4.320 nan 0.000 0.216 53 A C 2.664 180.149 177.584 -0.164 0.000 1.181 53 A CA 2.848 54.833 52.037 -0.086 0.000 0.620 53 A CB -0.707 18.253 19.000 -0.066 0.000 0.819 53 A HN -0.302 7.740 8.150 -0.044 0.081 0.442 54 K N -1.534 118.755 120.400 -0.185 0.000 2.209 54 K HA -0.244 nan 4.320 nan 0.000 0.204 54 K C 2.133 178.523 176.600 -0.350 0.000 1.048 54 K CA 2.642 58.787 56.287 -0.237 0.000 0.940 54 K CB -0.099 32.281 32.500 -0.200 0.000 0.729 54 K HN -0.378 7.708 8.250 -0.152 0.073 0.451 55 L N -3.837 117.139 121.223 -0.411 0.000 2.341 55 L HA -0.118 nan 4.340 nan 0.000 0.214 55 L C -0.245 176.416 176.870 -0.347 0.000 1.115 55 L CA 0.242 54.753 54.840 -0.549 0.000 0.820 55 L CB 0.298 41.728 42.059 -1.049 0.000 0.944 55 L HN -0.542 7.352 8.230 -0.359 0.121 0.452 56 S N -3.547 112.008 115.700 -0.242 0.000 2.593 56 S HA -0.018 nan 4.470 nan 0.000 0.269 56 S C -0.845 173.393 174.600 -0.603 0.000 1.334 56 S CA 1.218 59.289 58.200 -0.214 0.000 1.015 56 S CB 0.661 63.781 63.200 -0.134 0.000 0.912 56 S HN -0.803 7.217 8.310 -0.235 0.150 0.541 57 H N 3.819 122.630 119.070 -0.431 0.000 2.917 57 H HA 0.247 nan 4.556 nan 0.000 0.279 57 H C -1.181 173.861 175.328 -0.476 0.000 1.211 57 H CA -0.825 54.805 56.048 -0.697 0.000 1.534 57 H CB 1.058 29.947 29.762 -1.455 0.000 1.581 57 H HN 0.701 8.689 8.280 -0.307 0.107 0.510 62 L N 1.008 122.337 121.223 0.177 0.000 2.349 62 L HA 0.127 nan 4.340 nan 0.000 0.275 62 L C -0.573 176.300 176.870 0.005 0.000 1.115 62 L CA -0.204 54.647 54.840 0.018 0.000 0.820 62 L CB 1.095 43.039 42.059 -0.193 0.000 1.135 62 L HN 0.028 8.369 8.230 0.184 0.000 0.445 63 L N 0.894 122.051 121.223 -0.110 0.000 2.295 63 L HA 0.245 nan 4.340 nan 0.000 0.285 63 L C -0.718 176.008 176.870 -0.239 0.000 1.035 63 L CA -0.270 54.522 54.840 -0.080 0.000 0.806 63 L CB 0.866 42.869 42.059 -0.094 0.000 1.214 63 L HN 0.482 8.660 8.230 -0.085 0.000 0.426 64 F N 3.537 123.488 119.950 0.001 0.000 2.480 64 F HA 0.076 nan 4.527 nan 0.000 0.280 64 F C 0.058 175.861 175.800 0.004 0.000 1.002 64 F CA 0.831 58.831 58.000 -0.001 0.000 1.325 64 F CB 1.249 40.246 39.000 -0.004 0.000 1.134 64 F HN 0.023 8.701 8.300 0.344 -0.172 0.646 65 A N -0.573 122.363 122.820 0.194 0.000 2.425 65 A HA 0.020 nan 4.320 nan 0.000 0.249 65 A C -0.947 176.676 177.584 0.066 0.000 1.084 65 A CA -0.374 51.725 52.037 0.103 0.000 0.781 65 A CB 0.856 19.898 19.000 0.069 0.000 1.019 65 A HN -0.697 7.739 8.150 0.214 -0.158 0.490 66 A N 1.775 124.628 122.820 0.055 0.000 2.488 66 A HA -0.106 nan 4.320 nan 0.000 0.249 66 A C 0.833 178.434 177.584 0.027 0.000 1.083 66 A CA 0.607 52.671 52.037 0.044 0.000 0.768 66 A CB -0.423 18.601 19.000 0.040 0.000 1.017 66 A HN 0.128 8.312 8.150 0.057 0.000 0.496 67 G N 4.592 113.404 108.800 0.021 0.000 2.232 67 G HA2 -0.426 nan 3.960 nan 0.000 0.226 67 G HA3 -0.426 nan 3.960 nan 0.000 0.226 67 G C -0.489 174.403 174.900 -0.013 0.000 0.996 67 G CA -0.365 44.739 45.100 0.007 0.000 0.626 67 G HN 0.813 9.121 8.290 0.029 0.000 0.509 68 E N 1.085 121.269 120.200 -0.027 0.000 2.404 68 E HA 0.088 nan 4.350 nan 0.000 0.261 68 E C -1.328 175.196 176.600 -0.127 0.000 1.074 68 E CA 0.607 56.953 56.400 -0.090 0.000 0.917 68 E CB 0.802 30.434 29.700 -0.114 0.000 0.965 68 E HN -0.619 7.665 8.360 -0.007 0.072 0.433 69 S N -0.098 115.478 115.700 -0.207 0.000 2.638 69 S HA 0.804 nan 4.470 nan 0.000 0.274 69 S C -1.419 173.000 174.600 -0.302 0.000 1.157 69 S CA -0.799 57.302 58.200 -0.164 0.000 0.826 69 S CB 2.893 66.078 63.200 -0.025 0.000 1.139 69 S HN 0.122 8.295 8.310 -0.227 0.000 0.474 70 F N -1.931 118.028 119.950 0.016 0.000 2.578 70 F HA 0.218 nan 4.527 nan 0.000 0.311 70 F C -1.515 174.276 175.800 -0.014 0.000 1.094 70 F CA -1.298 56.590 58.000 -0.187 0.000 0.923 70 F CB 4.599 43.284 39.000 -0.525 0.000 1.230 70 F HN 0.238 8.657 8.300 0.198 0.000 0.450 71 T N 5.292 119.954 114.554 0.180 0.000 2.876 71 T HA 0.546 nan 4.350 nan 0.000 0.289 71 T C -1.431 173.470 174.700 0.334 0.000 1.014 71 T CA -1.000 61.238 62.100 0.231 0.000 0.986 71 T CB 2.133 71.081 68.868 0.134 0.000 1.021 71 T HN -0.000 8.320 8.240 0.134 0.000 0.458 72 S N 5.277 121.193 115.700 0.360 0.000 2.547 72 S HA 0.398 nan 4.470 nan 0.000 0.281 72 S C -2.021 172.614 174.600 0.058 0.000 1.118 72 S CA -0.065 58.252 58.200 0.196 0.000 0.947 72 S CB 3.524 66.843 63.200 0.199 0.000 1.053 72 S HN 0.381 8.888 8.310 0.328 0.000 0.482 73 T N 6.091 120.580 114.554 -0.108 0.000 2.767 73 T HA 0.512 nan 4.350 nan 0.000 0.284 73 T C -0.235 174.333 174.700 -0.221 0.000 0.973 73 T CA -0.015 62.060 62.100 -0.041 0.000 0.996 73 T CB 0.628 69.473 68.868 -0.038 0.000 0.927 73 T HN 0.340 8.484 8.240 -0.160 0.000 0.456 74 F N 6.635 126.495 119.950 -0.150 0.000 2.308 74 F HA 0.270 nan 4.527 nan 0.000 0.370 74 F C 0.695 176.426 175.800 -0.115 0.000 1.100 74 F CA -1.719 56.151 58.000 -0.217 0.000 1.108 74 F CB 0.132 38.941 39.000 -0.319 0.000 1.293 74 F HN 0.692 9.211 8.300 0.365 0.000 0.478 75 T N -0.022 114.544 114.554 0.020 0.000 3.065 75 T HA -0.064 nan 4.350 nan 0.000 0.252 75 T C -0.099 174.640 174.700 0.065 0.000 1.099 75 T CA 0.973 63.093 62.100 0.034 0.000 1.063 75 T CB 0.302 69.169 68.868 -0.001 0.000 0.948 75 T HN 0.435 8.637 8.240 -0.064 0.000 0.506 76 E N 1.661 121.925 120.200 0.107 0.000 2.158 76 E HA 0.534 nan 4.350 nan 0.000 0.271 76 E C -2.507 174.239 176.600 0.242 0.000 0.911 76 E CA -3.810 52.679 56.400 0.148 0.000 0.767 76 E CB 1.358 31.146 29.700 0.147 0.000 1.120 76 E HN -0.221 8.161 8.360 0.101 0.039 0.405 77 P HA 0.044 nan 4.420 nan 0.000 0.268 77 P C -1.236 176.174 177.300 0.183 0.000 1.205 77 P CA -0.129 63.072 63.100 0.169 0.000 0.771 77 P CB 0.465 32.219 31.700 0.090 0.000 0.858 78 G N 2.710 111.630 108.800 0.200 0.000 2.341 78 G HA2 -0.051 nan 3.960 nan 0.000 0.293 78 G HA3 -0.051 nan 3.960 nan 0.000 0.293 78 G C -2.766 172.183 174.900 0.081 0.000 1.298 78 G CA 0.662 45.782 45.100 0.034 0.000 0.868 78 G HN 0.220 8.537 8.290 0.223 0.107 0.540 79 T N 2.583 117.088 114.554 -0.081 0.000 2.788 79 T HA 0.672 nan 4.350 nan 0.000 0.296 79 T C -0.448 174.257 174.700 0.008 0.000 1.009 79 T CA 0.172 62.306 62.100 0.056 0.000 0.949 79 T CB 0.324 69.213 68.868 0.036 0.000 0.946 79 T HN 0.227 8.356 8.240 -0.186 0.000 0.453 80 Y N 6.979 127.417 120.300 0.230 0.000 2.402 80 Y HA 0.163 nan 4.550 nan 0.000 0.332 80 Y C -0.650 175.554 175.900 0.506 0.000 0.960 80 Y CA -2.003 56.340 58.100 0.405 0.000 1.228 80 Y CB 0.488 39.259 38.460 0.519 0.000 1.120 80 Y HN 0.986 9.636 8.280 0.616 0.000 0.491 81 T N 2.372 117.212 114.554 0.476 0.000 2.882 81 T HA 0.634 nan 4.350 nan 0.000 0.287 81 T C -1.570 173.293 174.700 0.272 0.000 0.992 81 T CA -2.357 59.914 62.100 0.286 0.000 1.076 81 T CB 0.859 69.815 68.868 0.147 0.000 0.961 81 T HN 0.449 8.921 8.240 0.386 0.000 0.490 82 Y N -0.500 119.719 120.300 -0.135 0.000 2.728 82 Y HA 0.976 nan 4.550 nan 0.000 0.330 82 Y C -2.689 173.103 175.900 -0.180 0.000 1.234 82 Y CA -2.339 55.494 58.100 -0.446 0.000 1.070 82 Y CB 2.591 40.242 38.460 -1.349 0.000 1.300 82 Y HN 0.473 8.529 8.280 -0.373 0.000 0.467 83 Y N -6.006 114.244 120.300 -0.084 0.000 2.689 83 Y HA 0.606 nan 4.550 nan 0.000 0.333 83 Y C -2.536 173.493 175.900 0.215 0.000 1.208 83 Y CA -2.480 55.654 58.100 0.056 0.000 1.055 83 Y CB 2.278 40.758 38.460 0.032 0.000 1.304 83 Y HN 0.437 8.386 8.280 -0.551 0.000 0.455 84 C N 2.245 121.870 119.300 0.541 0.000 2.246 84 C HA 0.359 nan 4.460 nan 0.000 0.329 84 C C 1.489 176.689 174.990 0.351 0.000 1.221 84 C CA -1.931 57.320 59.018 0.388 0.000 1.697 84 C CB -0.701 27.246 27.740 0.345 0.000 2.312 84 C HN 0.391 8.971 8.230 0.584 0.000 0.509 85 E N 8.586 128.953 120.200 0.278 0.000 2.048 85 E HA -0.364 nan 4.350 nan 0.000 0.202 85 E C -0.455 176.183 176.600 0.063 0.000 1.021 85 E CA 5.091 61.642 56.400 0.251 0.000 0.825 85 E CB -1.915 27.878 29.700 0.156 0.000 0.756 85 E HN 0.323 9.037 8.360 0.156 -0.261 0.454 86 P HA -0.110 nan 4.420 nan 0.000 0.228 86 P C 0.145 177.264 177.300 -0.301 0.000 1.151 86 P CA 1.540 64.477 63.100 -0.272 0.000 0.770 86 P CB -0.222 31.191 31.700 -0.479 0.000 0.786 87 H N -3.239 115.866 119.070 0.059 0.000 2.567 87 H HA 0.346 nan 4.556 nan 0.000 0.267 87 H C 0.284 175.638 175.328 0.043 0.000 1.148 87 H CA -1.372 54.700 56.048 0.040 0.000 1.031 87 H CB 0.491 30.278 29.762 0.041 0.000 1.691 87 H HN -0.388 7.712 8.280 -0.012 0.173 0.588 88 R N 1.388 121.962 120.500 0.122 0.000 2.081 88 R HA -0.308 nan 4.340 nan 0.000 0.235 88 R C 2.146 178.453 176.300 0.011 0.000 1.131 88 R CA 4.282 60.406 56.100 0.040 0.000 0.960 88 R CB -0.084 30.157 30.300 -0.099 0.000 0.856 88 R HN -0.607 7.662 8.270 0.094 0.057 0.436 89 G N -0.412 108.398 108.800 0.018 0.000 2.422 89 G HA2 -0.253 nan 3.960 nan 0.000 0.218 89 G HA3 -0.253 nan 3.960 nan 0.000 0.218 89 G C 0.155 175.066 174.900 0.019 0.000 1.146 89 G CA 0.973 46.078 45.100 0.008 0.000 0.769 89 G HN 0.442 8.749 8.290 0.028 0.000 0.547 90 A N 0.614 123.460 122.820 0.043 0.000 2.235 90 A HA 0.075 nan 4.320 nan 0.000 0.208 90 A C 0.696 178.286 177.584 0.011 0.000 1.172 90 A CA -0.346 51.704 52.037 0.021 0.000 0.786 90 A CB -0.278 18.729 19.000 0.011 0.000 0.804 90 A HN -0.619 7.475 8.150 0.079 0.103 0.479 91 G N -1.371 107.443 108.800 0.023 0.000 2.149 91 G HA2 -0.290 nan 3.960 nan 0.000 0.235 91 G HA3 -0.290 nan 3.960 nan 0.000 0.235 91 G C -0.413 174.510 174.900 0.038 0.000 1.018 91 G CA -0.006 45.105 45.100 0.020 0.000 0.728 91 G HN -0.184 7.909 8.290 0.031 0.216 0.508 92 M N 3.063 122.701 119.600 0.063 0.000 2.775 92 M HA 0.093 nan 4.480 nan 0.000 0.313 92 M C -1.926 174.518 176.300 0.241 0.000 1.429 92 M CA 0.453 55.785 55.300 0.053 0.000 1.494 92 M CB -0.729 31.855 32.600 -0.027 0.000 1.274 92 M HN -0.596 7.744 8.290 0.083 0.000 0.491 93 V N -1.034 119.010 119.914 0.217 0.000 3.074 93 V HA 1.047 nan 4.120 nan 0.000 0.314 93 V C -1.678 174.384 176.094 -0.054 0.000 1.117 93 V CA -3.809 58.559 62.300 0.113 0.000 1.014 93 V CB 3.661 35.501 31.823 0.027 0.000 1.057 93 V HN -0.433 7.822 8.190 0.143 0.020 0.438 94 G N -0.765 107.622 108.800 -0.688 0.000 2.788 94 G HA2 0.811 nan 3.960 nan 0.000 0.293 94 G HA3 0.811 nan 3.960 nan 0.000 0.293 94 G C -3.093 171.418 174.900 -0.649 0.000 1.392 94 G CA -0.623 43.959 45.100 -0.862 0.000 0.810 94 G HN 0.316 8.097 8.290 -0.849 0.000 0.508 95 K N -1.449 118.862 120.400 -0.147 0.000 2.557 95 K HA 0.630 nan 4.320 nan 0.000 0.257 95 K C -2.253 174.515 176.600 0.279 0.000 0.933 95 K CA -0.437 55.938 56.287 0.147 0.000 0.820 95 K CB 4.391 36.935 32.500 0.072 0.000 1.330 95 K HN 0.358 8.587 8.250 -0.035 0.000 0.432 96 V N 5.824 125.947 119.914 0.348 0.000 2.444 96 V HA 0.690 nan 4.120 nan 0.000 0.294 96 V C -1.600 174.575 176.094 0.134 0.000 1.022 96 V CA -1.105 61.273 62.300 0.130 0.000 0.850 96 V CB 2.424 34.174 31.823 -0.122 0.000 0.992 96 V HN 0.562 8.927 8.190 0.474 0.110 0.426 97 V N 8.160 128.101 119.914 0.046 0.000 2.347 97 V HA 0.611 nan 4.120 nan 0.000 0.280 97 V C -1.318 174.789 176.094 0.022 0.000 1.021 97 V CA -1.000 61.346 62.300 0.078 0.000 0.847 97 V CB 0.892 32.746 31.823 0.051 0.000 0.990 97 V HN 0.747 8.934 8.190 -0.005 0.000 0.444 98 V N 8.432 128.403 119.914 0.094 0.000 2.370 98 V HA 0.560 nan 4.120 nan 0.000 0.283 98 V C -0.870 175.272 176.094 0.080 0.000 1.023 98 V CA -1.494 60.842 62.300 0.059 0.000 0.857 98 V CB 0.080 31.979 31.823 0.126 0.000 0.985 98 V HN 1.048 9.361 8.190 0.205 0.000 0.443 99 E N 0.000 120.224 120.200 0.041 0.000 2.725 99 E HA 0.000 nan 4.350 nan 0.000 0.291 99 E CA 0.000 56.422 56.400 0.037 0.000 0.976 99 E CB 0.000 29.713 29.700 0.022 0.000 0.812 99 E HN 0.000 8.371 8.360 0.018 0.000 0.440