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 1mb0_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKKVLIVEDN ELNMKLFHDL LEAQGYETLQ TREGLSALSI ARENKPDLIL DATA SEQUENCE MDIQLPEISG LEVTKWLKED DDLAHIPVVA VTXXXXXXXX XXXXXGGCEA DATA SEQUENCE YISKPISVVH FLETIKRLLE 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.745 174.700 0.075 0.000 1.109 2 T CA 0.000 62.141 62.100 0.069 0.000 1.349 2 T CB 0.000 68.906 68.868 0.063 0.000 0.612 3 K N 1.943 122.418 120.400 0.124 0.000 2.350 3 K HA 0.425 4.752 4.320 0.012 0.000 0.279 3 K C -0.137 176.466 176.600 0.006 0.000 1.027 3 K CA 0.063 56.374 56.287 0.040 0.000 0.969 3 K CB 0.433 32.920 32.500 -0.021 0.000 0.954 3 K HN 0.367 nan 8.250 nan 0.000 0.474 4 K N 1.784 122.152 120.400 -0.054 0.000 2.323 4 K HA 0.406 4.733 4.320 0.012 0.000 0.259 4 K C -1.253 175.288 176.600 -0.098 0.000 0.947 4 K CA -0.817 55.445 56.287 -0.041 0.000 0.819 4 K CB 1.776 34.269 32.500 -0.012 0.000 1.109 4 K HN 0.187 nan 8.250 nan 0.000 0.429 5 V N 4.567 124.430 119.914 -0.085 0.000 2.409 5 V HA 0.242 4.370 4.120 0.012 0.000 0.291 5 V C -0.670 175.408 176.094 -0.026 0.000 1.020 5 V CA -0.992 61.247 62.300 -0.101 0.000 0.848 5 V CB 1.348 33.089 31.823 -0.137 0.000 0.990 5 V HN 0.554 nan 8.190 nan 0.000 0.430 6 L N 7.450 128.654 121.223 -0.032 0.000 2.278 6 L HA 0.558 4.905 4.340 0.012 0.000 0.287 6 L C -0.328 176.550 176.870 0.014 0.000 1.072 6 L CA 0.430 55.271 54.840 0.001 0.000 0.819 6 L CB 0.461 42.513 42.059 -0.012 0.000 1.176 6 L HN 0.525 nan 8.230 nan 0.000 0.435 7 I N 6.178 126.783 120.570 0.058 0.000 2.315 7 I HA 0.287 4.464 4.170 0.012 0.000 0.291 7 I C -0.577 175.594 176.117 0.090 0.000 1.006 7 I CA -0.705 60.649 61.300 0.090 0.000 1.265 7 I CB 1.372 39.478 38.000 0.176 0.000 1.387 7 I HN 0.280 nan 8.210 nan 0.000 0.475 8 V N 5.554 125.515 119.914 0.079 0.000 2.275 8 V HA 0.395 4.523 4.120 0.012 0.000 0.272 8 V C -0.348 175.810 176.094 0.106 0.000 1.028 8 V CA -0.382 61.963 62.300 0.075 0.000 0.810 8 V CB 0.852 32.707 31.823 0.052 0.000 1.043 8 V HN 0.720 nan 8.190 nan 0.000 0.453 9 E N 3.280 123.551 120.200 0.118 0.000 2.287 9 E HA 0.279 4.636 4.350 0.012 0.000 0.274 9 E C 0.444 177.090 176.600 0.076 0.000 0.896 9 E CA -0.490 55.990 56.400 0.132 0.000 0.788 9 E CB 1.704 31.539 29.700 0.225 0.000 1.244 9 E HN 0.565 nan 8.360 nan 0.000 0.408 10 D N 3.182 123.616 120.400 0.057 0.000 2.234 10 D HA -0.132 4.515 4.640 0.012 0.000 0.205 10 D C -0.160 176.148 176.300 0.014 0.000 0.962 10 D CA 0.158 54.177 54.000 0.033 0.000 0.855 10 D CB 0.133 40.950 40.800 0.029 0.000 0.951 10 D HN 0.339 nan 8.370 nan 0.000 0.500 11 N N 1.492 120.195 118.700 0.005 0.000 2.422 11 N HA -0.060 4.688 4.740 0.012 0.000 0.264 11 N C 0.811 176.294 175.510 -0.045 0.000 1.063 11 N CA -0.026 53.009 53.050 -0.024 0.000 0.959 11 N CB 1.650 40.113 38.487 -0.040 0.000 1.087 11 N HN 0.172 nan 8.380 nan 0.000 0.483 12 E N 3.886 124.061 120.200 -0.042 0.000 2.097 12 E HA -0.194 4.164 4.350 0.012 0.000 0.196 12 E C 1.453 178.005 176.600 -0.079 0.000 1.000 12 E CA 1.176 57.546 56.400 -0.050 0.000 0.804 12 E CB 0.193 29.868 29.700 -0.041 0.000 0.740 12 E HN 0.690 nan 8.360 nan 0.000 0.454 13 L N 0.467 121.635 121.223 -0.092 0.000 2.017 13 L HA -0.203 4.144 4.340 0.012 0.000 0.208 13 L C 2.257 179.000 176.870 -0.213 0.000 1.073 13 L CA 1.569 56.336 54.840 -0.123 0.000 0.745 13 L CB -0.517 41.478 42.059 -0.107 0.000 0.894 13 L HN 0.226 nan 8.230 nan 0.000 0.432 14 N N -0.500 118.040 118.700 -0.267 0.000 2.120 14 N HA -0.239 4.508 4.740 0.012 0.000 0.188 14 N C 1.848 177.008 175.510 -0.584 0.000 1.024 14 N CA 1.145 53.869 53.050 -0.544 0.000 0.852 14 N CB -0.124 38.110 38.487 -0.422 0.000 1.003 14 N HN 0.173 nan 8.380 nan 0.000 0.424 15 M N 1.922 121.395 119.600 -0.213 0.000 2.080 15 M HA -0.157 4.331 4.480 0.012 0.000 0.260 15 M C 1.576 177.877 176.300 0.002 0.000 1.068 15 M CA 1.725 57.009 55.300 -0.025 0.000 1.109 15 M CB -0.078 32.527 32.600 0.008 0.000 1.342 15 M HN -0.082 nan 8.290 nan 0.000 0.405 16 K N -0.595 119.773 120.400 -0.055 0.000 2.057 16 K HA -0.154 4.173 4.320 0.012 0.000 0.207 16 K C 1.931 178.551 176.600 0.033 0.000 1.049 16 K CA 1.537 57.829 56.287 0.007 0.000 0.931 16 K CB -0.611 31.871 32.500 -0.030 0.000 0.714 16 K HN 0.324 nan 8.250 nan 0.000 0.440 17 L N 0.863 122.011 121.223 -0.125 0.000 1.994 17 L HA -0.139 4.209 4.340 0.012 0.000 0.208 17 L C 1.905 178.760 176.870 -0.026 0.000 1.071 17 L CA 1.671 56.423 54.840 -0.146 0.000 0.745 17 L CB -0.618 41.242 42.059 -0.332 0.000 0.892 17 L HN 0.128 nan 8.230 nan 0.000 0.431 18 F N -0.876 119.025 119.950 -0.081 0.000 2.091 18 F HA -0.333 4.200 4.527 0.009 0.000 0.299 18 F C 2.734 178.614 175.800 0.133 0.000 1.103 18 F CA 1.369 59.345 58.000 -0.040 0.000 1.228 18 F CB -0.660 38.345 39.000 0.009 0.000 0.984 18 F HN 0.398 nan 8.300 nan 0.000 0.477 19 H N 0.842 120.059 119.070 0.245 0.000 2.290 19 H HA -0.183 4.381 4.556 0.013 0.000 0.298 19 H C 1.619 177.035 175.328 0.146 0.000 1.087 19 H CA 2.194 58.347 56.048 0.174 0.000 1.291 19 H CB -0.468 29.359 29.762 0.108 0.000 1.369 19 H HN 0.160 nan 8.280 nan 0.000 0.492 20 D N 0.811 121.263 120.400 0.087 0.000 2.116 20 D HA -0.143 4.505 4.640 0.012 0.000 0.193 20 D C 2.714 179.019 176.300 0.007 0.000 0.998 20 D CA 1.091 55.102 54.000 0.017 0.000 0.836 20 D CB -0.416 40.438 40.800 0.091 0.000 0.951 20 D HN 0.385 nan 8.370 nan 0.000 0.449 21 L N 0.081 121.365 121.223 0.102 0.000 2.017 21 L HA -0.130 4.218 4.340 0.012 0.000 0.208 21 L C 2.611 179.581 176.870 0.166 0.000 1.073 21 L CA 0.678 55.615 54.840 0.162 0.000 0.745 21 L CB -0.388 41.848 42.059 0.294 0.000 0.894 21 L HN 0.046 nan 8.230 nan 0.000 0.432 22 L N -0.376 120.981 121.223 0.223 0.000 2.046 22 L HA -0.220 4.128 4.340 0.012 0.000 0.208 22 L C 2.676 179.606 176.870 0.100 0.000 1.077 22 L CA 1.410 56.399 54.840 0.248 0.000 0.747 22 L CB -0.553 41.670 42.059 0.274 0.000 0.896 22 L HN 0.371 nan 8.230 nan 0.000 0.432 23 E N 0.732 120.901 120.200 -0.051 0.000 2.110 23 E HA -0.237 4.121 4.350 0.012 0.000 0.193 23 E C 2.151 178.696 176.600 -0.091 0.000 0.988 23 E CA 1.149 57.482 56.400 -0.112 0.000 0.804 23 E CB 0.016 29.545 29.700 -0.285 0.000 0.745 23 E HN 0.446 nan 8.360 nan 0.000 0.458 24 A N 0.689 123.465 122.820 -0.073 0.000 2.070 24 A HA -0.131 4.196 4.320 0.012 0.000 0.220 24 A C 1.910 179.427 177.584 -0.112 0.000 1.159 24 A CA 0.929 52.928 52.037 -0.064 0.000 0.656 24 A CB -0.139 18.845 19.000 -0.027 0.000 0.800 24 A HN 0.238 nan 8.150 nan 0.000 0.453 25 Q N -1.447 118.243 119.800 -0.183 0.000 2.403 25 Q HA 0.178 4.525 4.340 0.012 0.000 0.203 25 Q C 1.182 176.873 176.000 -0.515 0.000 0.932 25 Q CA 0.740 56.323 55.803 -0.367 0.000 0.945 25 Q CB 0.225 28.653 28.738 -0.517 0.000 1.045 25 Q HN 0.953 nan 8.270 nan 0.000 0.511 26 G N 0.244 108.857 108.800 -0.311 0.000 2.157 26 G HA2 -0.278 3.690 3.960 0.012 0.000 0.239 26 G HA3 -0.278 3.690 3.960 0.012 0.000 0.239 26 G C -0.145 174.682 174.900 -0.122 0.000 0.982 26 G CA -0.216 44.756 45.100 -0.213 0.000 0.650 26 G HN 0.378 nan 8.290 nan 0.000 0.527 27 Y N 0.891 121.176 120.300 -0.024 0.000 2.307 27 Y HA 0.532 5.089 4.550 0.011 0.000 0.324 27 Y C 1.085 176.974 175.900 -0.018 0.000 1.238 27 Y CA -0.826 57.261 58.100 -0.022 0.000 1.280 27 Y CB 0.765 39.208 38.460 -0.028 0.000 1.248 27 Y HN 0.160 nan 8.280 nan 0.000 0.508 28 E N 0.849 121.154 120.200 0.176 0.000 2.283 28 E HA 0.339 4.697 4.350 0.012 0.000 0.267 28 E C -0.607 176.052 176.600 0.099 0.000 1.045 28 E CA -0.551 55.911 56.400 0.104 0.000 0.884 28 E CB 1.475 31.220 29.700 0.076 0.000 1.106 28 E HN 0.640 nan 8.360 nan 0.000 0.408 29 T N -0.909 113.708 114.554 0.105 0.000 2.896 29 T HA 0.668 5.026 4.350 0.012 0.000 0.297 29 T C -0.743 174.024 174.700 0.112 0.000 1.108 29 T CA -0.899 61.271 62.100 0.117 0.000 1.004 29 T CB 0.759 69.738 68.868 0.185 0.000 1.159 29 T HN 0.259 nan 8.240 nan 0.000 0.499 30 L N 0.959 122.236 121.223 0.090 0.000 2.370 30 L HA 0.696 5.043 4.340 0.012 0.000 0.266 30 L C -0.763 176.154 176.870 0.078 0.000 1.002 30 L CA -0.997 53.883 54.840 0.068 0.000 0.818 30 L CB 2.371 44.452 42.059 0.037 0.000 1.325 30 L HN 0.713 nan 8.230 nan 0.000 0.418 31 Q N 0.699 120.537 119.800 0.063 0.000 2.359 31 Q HA 0.746 5.093 4.340 0.012 0.000 0.274 31 Q C -0.964 175.059 176.000 0.040 0.000 1.074 31 Q CA -0.563 55.277 55.803 0.063 0.000 0.810 31 Q CB 3.024 31.797 28.738 0.058 0.000 1.342 31 Q HN 0.534 nan 8.270 nan 0.000 0.427 32 T N -0.203 114.377 114.554 0.044 0.000 2.942 32 T HA 0.396 4.754 4.350 0.012 0.000 0.327 32 T C -0.606 174.117 174.700 0.039 0.000 1.360 32 T CA -0.475 61.644 62.100 0.032 0.000 1.055 32 T CB 1.097 69.979 68.868 0.024 0.000 1.261 32 T HN 0.649 nan 8.240 nan 0.000 0.485 33 R N 1.035 121.553 120.500 0.030 0.000 2.312 33 R HA 0.267 4.614 4.340 0.012 0.000 0.205 33 R C -0.031 176.290 176.300 0.035 0.000 0.904 33 R CA 0.205 56.325 56.100 0.033 0.000 1.052 33 R CB 0.523 30.836 30.300 0.022 0.000 1.014 33 R HN 0.549 nan 8.270 nan 0.000 0.503 34 E N -0.484 119.735 120.200 0.031 0.000 2.171 34 E HA 0.215 4.572 4.350 0.012 0.000 0.271 34 E C 0.408 177.032 176.600 0.039 0.000 0.916 34 E CA -0.497 55.923 56.400 0.034 0.000 0.774 34 E CB 1.826 31.540 29.700 0.024 0.000 1.128 34 E HN 0.108 nan 8.360 nan 0.000 0.403 35 G N 2.836 111.670 108.800 0.056 0.000 2.440 35 G HA2 -0.241 3.727 3.960 0.012 0.000 0.218 35 G HA3 -0.241 3.727 3.960 0.012 0.000 0.218 35 G C 1.265 176.202 174.900 0.062 0.000 1.154 35 G CA 0.583 45.727 45.100 0.073 0.000 0.767 35 G HN 0.430 nan 8.290 nan 0.000 0.552 36 L N 0.719 121.970 121.223 0.048 0.000 2.083 36 L HA -0.074 4.273 4.340 0.012 0.000 0.209 36 L C 3.115 179.960 176.870 -0.043 0.000 1.083 36 L CA 1.186 56.018 54.840 -0.013 0.000 0.752 36 L CB -0.300 41.749 42.059 -0.017 0.000 0.899 36 L HN 0.180 nan 8.230 nan 0.000 0.433 37 S N -0.151 115.539 115.700 -0.016 0.000 2.423 37 S HA -0.088 4.390 4.470 0.012 0.000 0.231 37 S C 2.169 176.758 174.600 -0.018 0.000 1.014 37 S CA 0.911 59.099 58.200 -0.020 0.000 0.965 37 S CB -0.145 63.052 63.200 -0.005 0.000 0.785 37 S HN 0.484 nan 8.310 nan 0.000 0.495 38 A N 1.718 124.536 122.820 -0.004 0.000 1.902 38 A HA -0.037 4.291 4.320 0.012 0.000 0.217 38 A C 2.059 179.632 177.584 -0.018 0.000 1.181 38 A CA 1.146 53.184 52.037 0.001 0.000 0.623 38 A CB -0.677 18.335 19.000 0.021 0.000 0.818 38 A HN 0.464 nan 8.150 nan 0.000 0.443 39 L N -0.449 120.751 121.223 -0.039 0.000 2.017 39 L HA -0.168 4.179 4.340 0.012 0.000 0.208 39 L C 2.903 179.728 176.870 -0.075 0.000 1.073 39 L CA 1.489 56.286 54.840 -0.072 0.000 0.745 39 L CB -0.579 41.386 42.059 -0.156 0.000 0.894 39 L HN 0.337 nan 8.230 nan 0.000 0.432 40 S N 0.363 116.017 115.700 -0.076 0.000 2.353 40 S HA -0.165 4.312 4.470 0.012 0.000 0.222 40 S C 1.988 176.564 174.600 -0.039 0.000 1.035 40 S CA 1.440 59.602 58.200 -0.062 0.000 1.025 40 S CB -0.401 62.766 63.200 -0.056 0.000 0.902 40 S HN 0.275 nan 8.310 nan 0.000 0.440 41 I N 1.928 122.481 120.570 -0.028 0.000 2.264 41 I HA -0.252 3.926 4.170 0.012 0.000 0.248 41 I C 2.705 178.812 176.117 -0.017 0.000 1.111 41 I CA 1.099 62.389 61.300 -0.016 0.000 1.382 41 I CB -0.532 37.464 38.000 -0.007 0.000 1.060 41 I HN 0.279 nan 8.210 nan 0.000 0.418 42 A N 0.896 123.702 122.820 -0.024 0.000 1.902 42 A HA -0.200 4.127 4.320 0.012 0.000 0.217 42 A C 2.402 179.974 177.584 -0.020 0.000 1.181 42 A CA 1.520 53.541 52.037 -0.027 0.000 0.623 42 A CB -0.505 18.475 19.000 -0.034 0.000 0.818 42 A HN 0.351 nan 8.150 nan 0.000 0.443 43 R N -1.014 119.472 120.500 -0.023 0.000 2.119 43 R HA -0.063 4.284 4.340 0.012 0.000 0.222 43 R C 2.192 178.487 176.300 -0.009 0.000 1.088 43 R CA 1.345 57.437 56.100 -0.014 0.000 0.984 43 R CB -0.149 30.135 30.300 -0.026 0.000 0.884 43 R HN 0.725 nan 8.270 nan 0.000 0.447 44 E N 1.047 121.239 120.200 -0.012 0.000 2.076 44 E HA -0.098 4.259 4.350 0.012 0.000 0.190 44 E C 0.810 177.409 176.600 -0.001 0.000 0.979 44 E CA 1.371 57.767 56.400 -0.008 0.000 0.807 44 E CB 0.199 29.893 29.700 -0.010 0.000 0.761 44 E HN 0.249 nan 8.360 nan 0.000 0.454 45 N N -0.553 118.146 118.700 -0.001 0.000 2.220 45 N HA 0.124 4.872 4.740 0.012 0.000 0.195 45 N C -0.773 174.739 175.510 0.004 0.000 1.123 45 N CA 0.776 53.828 53.050 0.003 0.000 0.874 45 N CB 1.008 39.498 38.487 0.004 0.000 0.995 45 N HN 0.181 nan 8.380 nan 0.000 0.498 46 K N 1.317 121.719 120.400 0.003 0.000 4.838 46 K HA -0.136 4.192 4.320 0.012 0.000 0.300 46 K C -2.612 173.985 176.600 -0.005 0.000 0.861 46 K CA 0.903 57.196 56.287 0.009 0.000 0.929 46 K CB -2.683 29.837 32.500 0.033 0.000 1.772 46 K HN 0.331 nan 8.250 nan 0.000 0.422 47 P HA 0.334 nan 4.420 nan 0.000 0.276 47 P C -0.343 176.919 177.300 -0.064 0.000 1.252 47 P CA -0.176 62.898 63.100 -0.042 0.000 0.802 47 P CB 0.837 32.508 31.700 -0.048 0.000 1.035 48 D N -0.359 119.994 120.400 -0.078 0.000 2.305 48 D HA 0.135 4.783 4.640 0.012 0.000 0.206 48 D C 0.529 176.750 176.300 -0.131 0.000 0.974 48 D CA 0.833 54.778 54.000 -0.091 0.000 0.871 48 D CB 0.580 41.324 40.800 -0.094 0.000 0.947 48 D HN 0.210 nan 8.370 nan 0.000 0.516 49 L N 0.291 121.427 121.223 -0.146 0.000 2.556 49 L HA 0.397 4.744 4.340 0.012 0.000 0.257 49 L C -1.922 174.870 176.870 -0.130 0.000 0.955 49 L CA -0.607 54.140 54.840 -0.156 0.000 0.850 49 L CB 2.633 44.569 42.059 -0.206 0.000 1.398 49 L HN -0.293 nan 8.230 nan 0.000 0.412 50 I N 4.460 124.962 120.570 -0.114 0.000 2.418 50 I HA 0.331 4.508 4.170 0.012 0.000 0.287 50 I C -1.099 174.968 176.117 -0.083 0.000 1.008 50 I CA -0.659 60.592 61.300 -0.082 0.000 1.104 50 I CB 1.928 39.891 38.000 -0.062 0.000 1.264 50 I HN 0.362 nan 8.210 nan 0.000 0.438 51 L N 7.743 128.921 121.223 -0.075 0.000 2.259 51 L HA 0.470 4.818 4.340 0.012 0.000 0.288 51 L C -0.441 176.405 176.870 -0.040 0.000 1.051 51 L CA -0.216 54.569 54.840 -0.092 0.000 0.824 51 L CB 0.949 42.926 42.059 -0.136 0.000 1.206 51 L HN 0.583 nan 8.230 nan 0.000 0.429 52 M N 4.449 124.033 119.600 -0.027 0.000 2.101 52 M HA 0.327 4.815 4.480 0.012 0.000 0.340 52 M C -0.861 175.459 176.300 0.033 0.000 1.057 52 M CA -0.404 54.903 55.300 0.011 0.000 0.984 52 M CB 0.831 33.437 32.600 0.010 0.000 1.560 52 M HN 0.568 nan 8.290 nan 0.000 0.435 53 D N 3.933 124.371 120.400 0.064 0.000 2.343 53 D HA 0.104 4.752 4.640 0.012 0.000 0.255 53 D C 0.676 177.012 176.300 0.060 0.000 1.187 53 D CA 0.064 54.114 54.000 0.084 0.000 0.875 53 D CB 0.605 41.471 40.800 0.110 0.000 1.136 53 D HN 0.635 nan 8.370 nan 0.000 0.469 54 I N 2.708 123.309 120.570 0.052 0.000 2.353 54 I HA -0.139 4.039 4.170 0.012 0.000 0.248 54 I C 1.411 177.550 176.117 0.037 0.000 1.119 54 I CA 1.069 62.392 61.300 0.038 0.000 1.417 54 I CB -0.290 37.729 38.000 0.032 0.000 1.078 54 I HN 0.471 nan 8.210 nan 0.000 0.421 55 Q N 0.608 120.433 119.800 0.042 0.000 2.642 55 Q HA 0.281 4.628 4.340 0.012 0.000 0.319 55 Q C -0.429 175.592 176.000 0.036 0.000 1.030 55 Q CA 0.110 55.934 55.803 0.035 0.000 0.943 55 Q CB -0.357 28.401 28.738 0.034 0.000 1.323 55 Q HN 0.358 nan 8.270 nan 0.000 0.419 56 L N 1.834 123.081 121.223 0.040 0.000 2.461 56 L HA 0.097 4.445 4.340 0.012 0.000 0.272 56 L C -0.879 176.010 176.870 0.032 0.000 1.197 56 L CA -1.158 53.706 54.840 0.040 0.000 0.836 56 L CB 0.463 42.550 42.059 0.046 0.000 1.105 56 L HN 0.228 nan 8.230 nan 0.000 0.477 57 P HA -0.165 nan 4.420 nan 0.000 0.217 57 P C 0.823 178.137 177.300 0.024 0.000 1.151 57 P CA 1.158 64.272 63.100 0.023 0.000 0.828 57 P CB 0.149 31.860 31.700 0.019 0.000 0.788 58 E N 0.419 120.636 120.200 0.030 0.000 2.299 58 E HA 0.044 4.401 4.350 0.012 0.000 0.193 58 E C 0.886 177.511 176.600 0.041 0.000 0.998 58 E CA 0.187 56.607 56.400 0.033 0.000 0.851 58 E CB -0.011 29.710 29.700 0.036 0.000 0.795 58 E HN 0.326 nan 8.360 nan 0.000 0.492 59 I N 0.085 120.681 120.570 0.044 0.000 2.908 59 I HA 0.134 4.312 4.170 0.012 0.000 0.300 59 I C -1.250 174.890 176.117 0.039 0.000 1.385 59 I CA -0.730 60.599 61.300 0.049 0.000 1.004 59 I CB 2.239 40.290 38.000 0.085 0.000 1.309 59 I HN -0.043 nan 8.210 nan 0.000 0.449 60 S N 3.535 119.248 115.700 0.022 0.000 2.488 60 S HA 0.222 4.700 4.470 0.012 0.000 0.278 60 S C 1.205 175.820 174.600 0.025 0.000 1.259 60 S CA 0.474 58.681 58.200 0.012 0.000 1.061 60 S CB 0.989 64.180 63.200 -0.014 0.000 0.910 60 S HN 0.869 nan 8.310 nan 0.000 0.491 61 G N 4.773 113.591 108.800 0.031 0.000 2.448 61 G HA2 -0.120 3.848 3.960 0.012 0.000 0.219 61 G HA3 -0.120 3.848 3.960 0.012 0.000 0.219 61 G C 1.152 176.069 174.900 0.028 0.000 1.127 61 G CA 0.378 45.501 45.100 0.040 0.000 0.766 61 G HN 0.651 nan 8.290 nan 0.000 0.552 62 L N 0.714 121.942 121.223 0.008 0.000 2.141 62 L HA 0.040 4.387 4.340 0.012 0.000 0.209 62 L C 2.666 179.519 176.870 -0.029 0.000 1.094 62 L CA 1.261 56.096 54.840 -0.008 0.000 0.763 62 L CB -0.779 41.270 42.059 -0.017 0.000 0.908 62 L HN 0.352 nan 8.230 nan 0.000 0.437 63 E N -1.113 119.058 120.200 -0.049 0.000 2.152 63 E HA -0.116 4.241 4.350 0.012 0.000 0.192 63 E C 2.193 178.756 176.600 -0.062 0.000 0.983 63 E CA 0.883 57.204 56.400 -0.131 0.000 0.818 63 E CB 0.045 29.630 29.700 -0.193 0.000 0.758 63 E HN 0.291 nan 8.360 nan 0.000 0.467 64 V N 1.198 121.160 119.914 0.080 0.000 2.427 64 V HA -0.196 3.931 4.120 0.012 0.000 0.248 64 V C 2.251 178.449 176.094 0.173 0.000 1.051 64 V CA 1.891 64.331 62.300 0.233 0.000 1.048 64 V CB -0.611 31.321 31.823 0.182 0.000 0.666 64 V HN 0.284 nan 8.190 nan 0.000 0.456 65 T N 0.044 114.646 114.554 0.080 0.000 2.833 65 T HA -0.152 4.206 4.350 0.012 0.000 0.269 65 T C 2.281 177.013 174.700 0.053 0.000 1.054 65 T CA 1.958 64.089 62.100 0.052 0.000 1.135 65 T CB -0.331 68.548 68.868 0.019 0.000 0.869 65 T HN 0.679 nan 8.240 nan 0.000 0.466 66 K N 0.609 121.022 120.400 0.023 0.000 2.097 66 K HA -0.047 4.281 4.320 0.012 0.000 0.205 66 K C 1.941 178.586 176.600 0.074 0.000 1.050 66 K CA 1.060 57.343 56.287 -0.006 0.000 0.938 66 K CB -1.154 31.285 32.500 -0.103 0.000 0.718 66 K HN 0.438 nan 8.250 nan 0.000 0.442 67 W N 0.766 122.063 121.300 -0.006 0.000 2.381 67 W HA 0.040 4.707 4.660 0.012 0.000 0.301 67 W C 1.908 178.423 176.519 -0.008 0.000 1.205 67 W CA 0.826 58.168 57.345 -0.005 0.000 1.285 67 W CB -0.708 28.750 29.460 -0.004 0.000 1.133 67 W HN 0.224 nan 8.180 nan 0.000 0.521 68 L N 0.438 121.796 121.223 0.225 0.000 2.012 68 L HA -0.259 4.089 4.340 0.012 0.000 0.210 68 L C 2.417 179.333 176.870 0.075 0.000 1.073 68 L CA 1.327 56.229 54.840 0.104 0.000 0.748 68 L CB -0.858 41.234 42.059 0.056 0.000 0.891 68 L HN -0.261 nan 8.230 nan 0.000 0.431 69 K N 0.124 120.566 120.400 0.070 0.000 2.442 69 K HA -0.108 4.219 4.320 0.012 0.000 0.198 69 K C 1.671 178.309 176.600 0.063 0.000 1.042 69 K CA 0.905 57.222 56.287 0.049 0.000 0.958 69 K CB -0.117 32.402 32.500 0.031 0.000 0.766 69 K HN 0.456 nan 8.250 nan 0.000 0.474 70 E N 0.441 120.698 120.200 0.095 0.000 2.447 70 E HA -0.036 4.321 4.350 0.012 0.000 0.195 70 E C 0.014 176.670 176.600 0.093 0.000 1.028 70 E CA -0.073 56.386 56.400 0.100 0.000 0.876 70 E CB 0.363 30.151 29.700 0.146 0.000 0.885 70 E HN 0.152 nan 8.360 nan 0.000 0.500 71 D N 1.012 121.465 120.400 0.088 0.000 2.347 71 D HA -0.020 4.628 4.640 0.012 0.000 0.235 71 D C 0.085 176.423 176.300 0.063 0.000 1.149 71 D CA -0.180 53.858 54.000 0.063 0.000 0.850 71 D CB 1.027 41.852 40.800 0.042 0.000 1.061 71 D HN -0.075 nan 8.370 nan 0.000 0.487 72 D N 2.862 123.295 120.400 0.056 0.000 2.228 72 D HA -0.178 4.470 4.640 0.012 0.000 0.203 72 D C 0.913 177.265 176.300 0.086 0.000 0.988 72 D CA 1.113 55.149 54.000 0.059 0.000 0.864 72 D CB 0.238 41.059 40.800 0.036 0.000 0.928 72 D HN 0.538 nan 8.370 nan 0.000 0.469 73 D N -1.178 119.271 120.400 0.083 0.000 2.354 73 D HA 0.113 4.761 4.640 0.012 0.000 0.209 73 D C 1.630 178.042 176.300 0.187 0.000 1.015 73 D CA 0.229 54.300 54.000 0.118 0.000 0.867 73 D CB 0.432 41.271 40.800 0.066 0.000 0.933 73 D HN 0.134 nan 8.370 nan 0.000 0.520 74 L N -1.013 120.273 121.223 0.104 0.000 2.749 74 L HA 0.382 4.730 4.340 0.012 0.000 0.242 74 L C 2.136 178.965 176.870 -0.069 0.000 1.103 74 L CA 0.118 54.949 54.840 -0.014 0.000 0.906 74 L CB 0.089 42.136 42.059 -0.020 0.000 1.228 74 L HN -0.084 nan 8.230 nan 0.000 0.517 75 A N 1.207 124.055 122.820 0.046 0.000 1.986 75 A HA -0.267 4.060 4.320 0.012 0.000 0.220 75 A C 1.992 179.587 177.584 0.019 0.000 1.171 75 A CA 2.276 54.335 52.037 0.037 0.000 0.640 75 A CB -0.925 18.118 19.000 0.072 0.000 0.811 75 A HN 0.747 nan 8.150 nan 0.000 0.451 76 H N -1.752 117.315 119.070 -0.004 0.000 2.529 76 H HA 0.332 4.895 4.556 0.013 0.000 0.277 76 H C 0.500 175.818 175.328 -0.018 0.000 0.999 76 H CA 0.232 56.273 56.048 -0.011 0.000 1.256 76 H CB -0.536 29.219 29.762 -0.011 0.000 1.402 76 H HN 0.401 nan 8.280 nan 0.000 0.566 77 I N 4.585 124.802 120.570 -0.588 0.000 2.517 77 I HA 0.079 4.257 4.170 0.012 0.000 0.285 77 I C -1.915 174.092 176.117 -0.184 0.000 1.106 77 I CA -2.079 58.984 61.300 -0.396 0.000 1.402 77 I CB 0.667 38.444 38.000 -0.372 0.000 1.399 77 I HN 0.166 nan 8.210 nan 0.000 0.535 78 P HA 0.043 nan 4.420 nan 0.000 0.268 78 P C -0.724 176.515 177.300 -0.101 0.000 1.204 78 P CA 0.029 63.070 63.100 -0.099 0.000 0.768 78 P CB 1.061 32.704 31.700 -0.095 0.000 0.842 79 V N 4.450 124.316 119.914 -0.079 0.000 2.444 79 V HA 0.205 4.333 4.120 0.012 0.000 0.294 79 V C 0.274 176.327 176.094 -0.069 0.000 1.022 79 V CA -0.729 61.529 62.300 -0.070 0.000 0.850 79 V CB 2.126 33.922 31.823 -0.046 0.000 0.992 79 V HN 0.262 nan 8.190 nan 0.000 0.426 80 V N 4.468 124.331 119.914 -0.084 0.000 2.370 80 V HA 0.685 4.813 4.120 0.012 0.000 0.283 80 V C 0.592 176.652 176.094 -0.056 0.000 1.023 80 V CA -0.501 61.748 62.300 -0.085 0.000 0.857 80 V CB 1.573 33.314 31.823 -0.137 0.000 0.985 80 V HN 0.969 nan 8.190 nan 0.000 0.443 81 A N 5.082 127.885 122.820 -0.029 0.000 2.331 81 A HA 0.701 5.029 4.320 0.012 0.000 0.283 81 A C -0.367 177.226 177.584 0.016 0.000 1.142 81 A CA -0.350 51.685 52.037 -0.003 0.000 0.812 81 A CB 0.829 19.833 19.000 0.007 0.000 1.074 81 A HN 0.682 nan 8.150 nan 0.000 0.497 82 V N 3.604 123.539 119.914 0.035 0.000 2.313 82 V HA 0.494 4.622 4.120 0.012 0.000 0.278 82 V C 0.565 176.710 176.094 0.085 0.000 1.017 82 V CA 0.092 62.438 62.300 0.077 0.000 0.823 82 V CB 0.761 32.653 31.823 0.114 0.000 1.010 82 V HN 1.143 nan 8.190 nan 0.000 0.443 98 G N -0.986 107.809 108.800 -0.008 0.000 2.194 98 G HA2 -0.228 3.739 3.960 0.012 0.000 0.236 98 G HA3 -0.228 3.739 3.960 0.012 0.000 0.236 98 G C 0.450 175.344 174.900 -0.011 0.000 0.987 98 G CA 0.276 45.373 45.100 -0.007 0.000 0.635 98 G HN 1.022 nan 8.290 nan 0.000 0.520 99 C N 1.214 120.507 119.300 -0.012 0.000 2.452 99 C HA 0.495 4.963 4.460 0.012 0.000 0.379 99 C C 1.732 176.710 174.990 -0.021 0.000 1.275 99 C CA -0.115 58.892 59.018 -0.018 0.000 2.056 99 C CB 0.958 28.689 27.740 -0.014 0.000 2.506 99 C HN 0.547 nan 8.230 nan 0.000 0.560 100 E N 0.861 121.043 120.200 -0.031 0.000 2.371 100 E HA 0.185 4.542 4.350 0.012 0.000 0.194 100 E C 0.649 177.229 176.600 -0.033 0.000 1.012 100 E CA 0.449 56.830 56.400 -0.032 0.000 0.860 100 E CB 0.307 29.981 29.700 -0.042 0.000 0.811 100 E HN 0.819 nan 8.360 nan 0.000 0.502 101 A N -1.166 121.632 122.820 -0.037 0.000 2.586 101 A HA 0.664 4.991 4.320 0.012 0.000 0.290 101 A C -1.548 176.022 177.584 -0.023 0.000 1.086 101 A CA -0.273 51.744 52.037 -0.033 0.000 0.665 101 A CB 0.472 19.433 19.000 -0.064 0.000 1.279 101 A HN 0.145 nan 8.150 nan 0.000 0.423 102 Y N -0.788 119.512 120.300 -0.001 0.000 2.588 102 Y HA 0.819 5.377 4.550 0.012 0.000 0.343 102 Y C -0.803 175.133 175.900 0.059 0.000 1.065 102 Y CA -0.672 57.442 58.100 0.024 0.000 1.038 102 Y CB 1.140 39.622 38.460 0.038 0.000 1.297 102 Y HN 1.719 nan 8.280 nan 0.000 0.467 103 I N 0.379 121.000 120.570 0.085 0.000 2.722 103 I HA 0.830 5.007 4.170 0.012 0.000 0.295 103 I C -0.762 175.447 176.117 0.153 0.000 1.161 103 I CA -0.803 60.590 61.300 0.154 0.000 1.032 103 I CB 2.404 40.506 38.000 0.171 0.000 1.244 103 I HN 0.557 nan 8.210 nan 0.000 0.421 104 S N 3.252 119.053 115.700 0.168 0.000 2.681 104 S HA 0.889 5.367 4.470 0.012 0.000 0.299 104 S C -0.087 174.587 174.600 0.124 0.000 1.113 104 S CA -0.672 57.602 58.200 0.122 0.000 1.013 104 S CB 1.638 64.892 63.200 0.089 0.000 1.076 104 S HN 0.910 nan 8.310 nan 0.000 0.534 105 K N 1.761 122.215 120.400 0.090 0.000 2.259 105 K HA 0.731 5.059 4.320 0.012 0.000 0.249 105 K C -2.722 173.904 176.600 0.043 0.000 0.942 105 K CA -2.073 54.255 56.287 0.068 0.000 0.816 105 K CB -0.736 31.797 32.500 0.054 0.000 1.155 105 K HN 0.665 nan 8.250 nan 0.000 0.428 106 P HA 0.133 nan 4.420 nan 0.000 0.263 106 P C -0.487 176.844 177.300 0.053 0.000 1.195 106 P CA -0.458 62.657 63.100 0.025 0.000 0.762 106 P CB 0.069 31.778 31.700 0.014 0.000 0.799 107 I N 1.711 122.312 120.570 0.052 0.000 2.618 107 I HA -0.014 4.163 4.170 0.012 0.000 0.284 107 I C 1.181 177.360 176.117 0.103 0.000 1.146 107 I CA 0.013 61.372 61.300 0.097 0.000 1.425 107 I CB -0.073 37.965 38.000 0.063 0.000 1.383 107 I HN 0.385 nan 8.210 nan 0.000 0.562 108 S N 5.464 121.269 115.700 0.175 0.000 2.430 108 S HA 0.284 4.762 4.470 0.012 0.000 0.289 108 S C 1.206 175.944 174.600 0.231 0.000 1.143 108 S CA -0.737 57.569 58.200 0.175 0.000 1.067 108 S CB 0.900 64.217 63.200 0.195 0.000 0.964 108 S HN 0.378 nan 8.310 nan 0.000 0.485 109 V N 6.236 126.254 119.914 0.173 0.000 2.231 109 V HA -0.179 3.949 4.120 0.012 0.000 0.248 109 V C 2.351 178.598 176.094 0.255 0.000 1.054 109 V CA 2.352 64.782 62.300 0.216 0.000 1.015 109 V CB -0.780 31.126 31.823 0.139 0.000 0.638 109 V HN 0.832 nan 8.190 nan 0.000 0.444 110 V N -0.247 119.777 119.914 0.183 0.000 2.287 110 V HA -0.339 3.788 4.120 0.012 0.000 0.248 110 V C 2.431 178.631 176.094 0.177 0.000 1.053 110 V CA 2.653 65.045 62.300 0.153 0.000 1.027 110 V CB -0.994 30.899 31.823 0.116 0.000 0.646 110 V HN 0.727 nan 8.190 nan 0.000 0.447 111 H N -0.382 118.755 119.070 0.112 0.000 2.352 111 H HA -0.231 4.331 4.556 0.011 0.000 0.299 111 H C 1.930 177.331 175.328 0.122 0.000 1.097 111 H CA 2.251 58.358 56.048 0.098 0.000 1.311 111 H CB -0.414 29.406 29.762 0.096 0.000 1.377 111 H HN 0.399 nan 8.280 nan 0.000 0.504 112 F N 0.558 120.490 119.950 -0.030 0.000 2.046 112 F HA -0.171 4.360 4.527 0.007 0.000 0.297 112 F C 2.139 177.890 175.800 -0.082 0.000 1.123 112 F CA 1.686 59.635 58.000 -0.085 0.000 1.199 112 F CB -0.708 38.321 39.000 0.048 0.000 0.972 112 F HN 0.181 nan 8.300 nan 0.000 0.474 113 L N 0.167 121.344 121.223 -0.076 0.000 2.083 113 L HA -0.206 4.142 4.340 0.012 0.000 0.209 113 L C 2.554 179.330 176.870 -0.157 0.000 1.083 113 L CA 1.886 56.625 54.840 -0.168 0.000 0.752 113 L CB -0.876 41.217 42.059 0.056 0.000 0.899 113 L HN 0.331 nan 8.230 nan 0.000 0.433 114 E N -0.107 120.035 120.200 -0.096 0.000 2.051 114 E HA -0.212 4.145 4.350 0.012 0.000 0.192 114 E C 1.978 178.494 176.600 -0.140 0.000 0.991 114 E CA 1.895 58.250 56.400 -0.075 0.000 0.799 114 E CB 0.067 29.761 29.700 -0.011 0.000 0.748 114 E HN 0.364 nan 8.360 nan 0.000 0.449 115 T N 1.344 115.753 114.554 -0.241 0.000 2.684 115 T HA -0.156 4.201 4.350 0.012 0.000 0.267 115 T C 1.908 176.457 174.700 -0.252 0.000 1.036 115 T CA 1.503 63.448 62.100 -0.259 0.000 1.148 115 T CB -0.194 68.457 68.868 -0.363 0.000 0.863 115 T HN 0.200 nan 8.240 nan 0.000 0.436 116 I N 0.521 120.881 120.570 -0.350 0.000 2.202 116 I HA -0.157 4.021 4.170 0.012 0.000 0.242 116 I C 2.599 178.587 176.117 -0.214 0.000 1.091 116 I CA 1.329 62.424 61.300 -0.341 0.000 1.368 116 I CB -0.305 37.394 38.000 -0.502 0.000 1.058 116 I HN 0.195 nan 8.210 nan 0.000 0.410 117 K N 0.389 120.713 120.400 -0.127 0.000 2.103 117 K HA -0.221 4.107 4.320 0.012 0.000 0.207 117 K C 2.265 178.837 176.600 -0.047 0.000 1.048 117 K CA 1.210 57.484 56.287 -0.021 0.000 0.930 117 K CB -0.246 32.270 32.500 0.027 0.000 0.716 117 K HN 0.212 nan 8.250 nan 0.000 0.444 118 R N 1.082 121.540 120.500 -0.071 0.000 2.105 118 R HA -0.131 4.217 4.340 0.012 0.000 0.239 118 R C 1.990 178.253 176.300 -0.062 0.000 1.135 118 R CA 1.271 57.337 56.100 -0.057 0.000 0.967 118 R CB -0.077 30.186 30.300 -0.061 0.000 0.861 118 R HN 0.175 nan 8.270 nan 0.000 0.442 119 L N -0.265 120.902 121.223 -0.093 0.000 2.298 119 L HA 0.002 4.349 4.340 0.012 0.000 0.209 119 L C 2.158 178.973 176.870 -0.092 0.000 1.084 119 L CA 0.308 55.094 54.840 -0.091 0.000 0.816 119 L CB -0.067 41.923 42.059 -0.114 0.000 0.967 119 L HN 0.177 nan 8.230 nan 0.000 0.460 120 L N -1.066 120.087 121.223 -0.117 0.000 2.102 120 L HA 0.047 4.394 4.340 0.012 0.000 0.202 120 L C 1.275 178.115 176.870 -0.049 0.000 1.076 120 L CA 0.565 55.332 54.840 -0.121 0.000 0.761 120 L CB -0.011 41.905 42.059 -0.238 0.000 0.921 120 L HN 0.178 nan 8.230 nan 0.000 0.444 121 E N 0.000 120.191 120.200 -0.015 0.000 2.725 121 E HA 0.000 4.357 4.350 0.012 0.000 0.291 121 E CA 0.000 56.410 56.400 0.016 0.000 0.976 121 E CB 0.000 29.727 29.700 0.044 0.000 0.812 121 E HN 0.000 nan 8.360 nan 0.000 0.440