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 2v68_1_I DATA FIRST_RESID 2 DATA SEQUENCE MVWTPVNNKM FETFSYLPPL TDEQIAAQVD YIVANGWIPC LEFAEADKAY DATA SEQUENCE VSNESAIRFG SVSCLYYDNR YWTMWKLPMF GCRDPMQVLR EIVACTKAFP DATA SEQUENCE DAYVRLVAFD NQKQVQIMGF LVQRPKTARD FQPANKRSV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.365 176.300 0.108 0.000 1.140 2 M CA 0.000 55.346 55.300 0.077 0.000 0.988 2 M CB 0.000 32.653 32.600 0.088 0.000 1.302 3 V N 1.643 121.615 119.914 0.097 0.000 2.370 3 V HA 0.330 4.450 4.120 0.000 0.000 0.283 3 V C -0.617 175.571 176.094 0.158 0.000 1.023 3 V CA -0.378 61.995 62.300 0.121 0.000 0.857 3 V CB 1.733 33.597 31.823 0.069 0.000 0.985 3 V HN 0.837 nan 8.190 nan 0.000 0.443 4 W N 4.283 125.596 121.300 0.021 0.000 2.381 4 W HA 0.119 4.779 4.660 0.000 0.000 0.321 4 W C 0.517 177.047 176.519 0.018 0.000 1.407 4 W CA 0.199 57.560 57.345 0.027 0.000 1.274 4 W CB 1.127 30.612 29.460 0.042 0.000 1.310 4 W HN 0.588 nan 8.180 nan 0.000 0.551 5 T N 8.079 122.443 114.554 -0.317 0.000 2.851 5 T HA 0.118 4.468 4.350 0.000 0.000 0.298 5 T C -0.985 173.643 174.700 -0.119 0.000 0.977 5 T CA -1.300 60.685 62.100 -0.192 0.000 1.126 5 T CB 1.250 69.982 68.868 -0.226 0.000 0.916 5 T HN 0.377 nan 8.240 nan 0.000 0.529 6 P HA 0.148 nan 4.420 nan 0.000 0.251 6 P C -0.182 177.109 177.300 -0.015 0.000 1.223 6 P CA 0.074 63.187 63.100 0.022 0.000 0.796 6 P CB 0.243 31.967 31.700 0.040 0.000 1.068 7 V N 1.252 121.138 119.914 -0.047 0.000 2.394 7 V HA 0.216 4.336 4.120 0.000 0.000 0.282 7 V C 0.438 176.496 176.094 -0.061 0.000 1.031 7 V CA -0.652 61.620 62.300 -0.046 0.000 0.881 7 V CB -0.142 31.654 31.823 -0.045 0.000 0.982 7 V HN 0.138 nan 8.190 nan 0.000 0.451 8 N N 3.603 122.279 118.700 -0.040 0.000 2.714 8 N HA -0.242 4.499 4.740 0.000 0.000 0.252 8 N C 0.330 175.825 175.510 -0.024 0.000 1.014 8 N CA 0.893 53.928 53.050 -0.024 0.000 0.735 8 N CB -0.800 37.665 38.487 -0.037 0.000 0.924 8 N HN 0.874 nan 8.380 nan 0.000 0.540 9 N N 0.127 118.813 118.700 -0.023 0.000 2.553 9 N HA 0.030 4.770 4.740 0.000 0.000 0.298 9 N C -0.803 174.730 175.510 0.038 0.000 1.596 9 N CA -0.447 52.588 53.050 -0.025 0.000 0.910 9 N CB 0.306 38.716 38.487 -0.130 0.000 1.336 9 N HN 0.080 nan 8.380 nan 0.000 0.497 10 K N 1.013 121.454 120.400 0.068 0.000 2.382 10 K HA 0.129 4.449 4.320 0.000 0.000 0.275 10 K C 0.343 177.047 176.600 0.174 0.000 1.009 10 K CA 0.266 56.578 56.287 0.042 0.000 0.970 10 K CB 0.948 33.404 32.500 -0.073 0.000 0.934 10 K HN 0.275 nan 8.250 nan 0.000 0.479 11 M N 1.282 120.967 119.600 0.142 0.000 2.849 11 M HA 0.383 4.863 4.480 0.000 0.000 0.299 11 M C -0.076 176.355 176.300 0.217 0.000 1.223 11 M CA -0.569 54.843 55.300 0.186 0.000 0.856 11 M CB 0.551 33.239 32.600 0.147 0.000 1.680 11 M HN 0.466 nan 8.290 nan 0.000 0.506 12 F N 0.634 120.682 119.950 0.163 0.000 2.556 12 F HA 0.204 4.731 4.527 0.000 0.000 0.384 12 F C 0.364 176.204 175.800 0.067 0.000 1.493 12 F CA -0.017 58.052 58.000 0.116 0.000 1.119 12 F CB 0.451 39.512 39.000 0.102 0.000 1.280 12 F HN 0.543 nan 8.300 nan 0.000 0.525 13 E N -0.944 119.341 120.200 0.141 0.000 3.303 13 E HA -0.257 4.093 4.350 0.000 0.000 0.309 13 E C 0.033 176.691 176.600 0.097 0.000 1.470 13 E CA 1.252 57.694 56.400 0.071 0.000 1.869 13 E CB -1.105 28.574 29.700 -0.035 0.000 1.914 13 E HN 0.183 nan 8.360 nan 0.000 0.498 14 T N 1.077 115.609 114.554 -0.037 0.000 2.831 14 T HA 0.258 4.608 4.350 0.000 0.000 0.291 14 T C 0.896 175.526 174.700 -0.117 0.000 0.981 14 T CA 1.157 63.123 62.100 -0.224 0.000 1.174 14 T CB -0.544 68.028 68.868 -0.494 0.000 0.929 14 T HN 0.444 nan 8.240 nan 0.000 0.532 15 F N 0.177 120.201 119.950 0.123 0.000 2.544 15 F HA -0.309 4.218 4.527 0.000 0.000 0.389 15 F C 1.973 177.858 175.800 0.141 0.000 0.588 15 F CA 0.391 58.442 58.000 0.084 0.000 1.461 15 F CB -2.087 36.889 39.000 -0.041 0.000 1.995 15 F HN 0.663 nan 8.300 nan 0.000 0.282 16 S N -0.972 114.946 115.700 0.363 0.000 2.561 16 S HA -0.051 4.419 4.470 0.000 0.000 0.225 16 S C 0.904 175.624 174.600 0.199 0.000 0.977 16 S CA 0.865 59.233 58.200 0.279 0.000 0.926 16 S CB -0.350 63.019 63.200 0.281 0.000 0.769 16 S HN 0.512 nan 8.310 nan 0.000 0.533 17 Y N 1.456 121.877 120.300 0.202 0.000 2.466 17 Y HA 0.487 5.037 4.550 0.000 0.000 0.272 17 Y C 0.827 176.829 175.900 0.170 0.000 1.169 17 Y CA -0.574 57.647 58.100 0.202 0.000 1.285 17 Y CB -0.042 38.518 38.460 0.166 0.000 1.078 17 Y HN 0.220 nan 8.280 nan 0.000 0.523 18 L N 0.595 121.972 121.223 0.258 0.000 2.416 18 L HA 0.382 4.722 4.340 0.000 0.000 0.262 18 L C -2.023 174.908 176.870 0.102 0.000 1.093 18 L CA -2.274 52.656 54.840 0.149 0.000 0.801 18 L CB 0.402 42.511 42.059 0.083 0.000 1.191 18 L HN -0.150 nan 8.230 nan 0.000 0.459 19 P HA 0.094 nan 4.420 nan 0.000 0.268 19 P C -2.461 174.856 177.300 0.027 0.000 1.208 19 P CA -0.730 62.397 63.100 0.046 0.000 0.777 19 P CB -0.356 31.358 31.700 0.023 0.000 0.875 20 P HA -0.009 nan 4.420 nan 0.000 0.263 20 P C -0.316 176.976 177.300 -0.013 0.000 1.175 20 P CA 0.497 63.613 63.100 0.026 0.000 0.761 20 P CB 0.190 31.915 31.700 0.041 0.000 0.794 21 L N 2.647 123.849 121.223 -0.034 0.000 2.455 21 L HA 0.119 4.459 4.340 0.000 0.000 0.272 21 L C 1.436 178.280 176.870 -0.044 0.000 1.174 21 L CA -0.174 54.614 54.840 -0.085 0.000 0.869 21 L CB -0.040 41.928 42.059 -0.153 0.000 1.130 21 L HN 0.470 nan 8.230 nan 0.000 0.474 22 T N -1.951 112.570 114.554 -0.054 0.000 2.813 22 T HA 0.050 4.400 4.350 0.000 0.000 0.297 22 T C 0.846 175.532 174.700 -0.023 0.000 1.036 22 T CA -0.810 61.271 62.100 -0.031 0.000 1.044 22 T CB 1.087 69.934 68.868 -0.034 0.000 0.993 22 T HN 0.494 nan 8.240 nan 0.000 0.535 23 D N 0.034 120.429 120.400 -0.008 0.000 2.158 23 D HA -0.130 4.510 4.640 0.000 0.000 0.197 23 D C 1.826 178.126 176.300 -0.001 0.000 0.995 23 D CA 1.505 55.507 54.000 0.003 0.000 0.846 23 D CB -0.220 40.582 40.800 0.002 0.000 0.941 23 D HN 0.895 nan 8.370 nan 0.000 0.456 24 E N 0.304 120.496 120.200 -0.014 0.000 2.106 24 E HA -0.179 4.171 4.350 0.000 0.000 0.192 24 E C 1.912 178.490 176.600 -0.037 0.000 0.984 24 E CA 0.775 57.163 56.400 -0.020 0.000 0.806 24 E CB 0.135 29.820 29.700 -0.024 0.000 0.750 24 E HN 0.310 nan 8.360 nan 0.000 0.458 25 Q N 0.055 119.816 119.800 -0.065 0.000 2.083 25 Q HA -0.098 4.242 4.340 0.000 0.000 0.198 25 Q C 2.293 178.218 176.000 -0.125 0.000 0.969 25 Q CA 1.190 56.918 55.803 -0.124 0.000 0.838 25 Q CB 0.040 28.674 28.738 -0.173 0.000 0.900 25 Q HN 0.387 nan 8.270 nan 0.000 0.436 26 I N 0.599 121.138 120.570 -0.052 0.000 2.179 26 I HA -0.287 3.883 4.170 0.000 0.000 0.242 26 I C 2.422 178.603 176.117 0.107 0.000 1.088 26 I CA 1.000 62.338 61.300 0.065 0.000 1.357 26 I CB -0.400 37.688 38.000 0.147 0.000 1.051 26 I HN 0.162 nan 8.210 nan 0.000 0.409 27 A N 0.765 123.621 122.820 0.061 0.000 1.908 27 A HA -0.224 4.096 4.320 0.000 0.000 0.218 27 A C 2.536 180.157 177.584 0.063 0.000 1.181 27 A CA 2.019 54.093 52.037 0.062 0.000 0.627 27 A CB -0.893 18.129 19.000 0.035 0.000 0.818 27 A HN 0.455 nan 8.150 nan 0.000 0.445 28 A N -1.235 121.601 122.820 0.027 0.000 1.933 28 A HA -0.187 4.133 4.320 0.000 0.000 0.218 28 A C 2.115 179.743 177.584 0.075 0.000 1.175 28 A CA 1.698 53.748 52.037 0.022 0.000 0.628 28 A CB -0.432 18.544 19.000 -0.040 0.000 0.814 28 A HN 0.510 nan 8.150 nan 0.000 0.444 29 Q N -0.309 119.539 119.800 0.079 0.000 2.119 29 Q HA -0.081 4.259 4.340 0.000 0.000 0.201 29 Q C 2.336 178.532 176.000 0.327 0.000 0.972 29 Q CA 1.520 57.450 55.803 0.210 0.000 0.847 29 Q CB -0.825 28.030 28.738 0.194 0.000 0.903 29 Q HN 0.496 nan 8.270 nan 0.000 0.433 30 V N 1.939 122.006 119.914 0.255 0.000 2.343 30 V HA -0.230 3.890 4.120 0.000 0.000 0.247 30 V C 1.705 177.896 176.094 0.161 0.000 1.051 30 V CA 1.943 64.364 62.300 0.203 0.000 1.036 30 V CB -0.564 31.347 31.823 0.146 0.000 0.654 30 V HN 0.232 nan 8.190 nan 0.000 0.451 31 D N -1.026 119.458 120.400 0.139 0.000 2.149 31 D HA -0.204 4.436 4.640 0.000 0.000 0.198 31 D C 1.915 178.293 176.300 0.130 0.000 0.990 31 D CA 1.390 55.453 54.000 0.105 0.000 0.839 31 D CB -0.265 40.586 40.800 0.085 0.000 0.948 31 D HN 0.567 nan 8.370 nan 0.000 0.460 32 Y N 1.330 121.664 120.300 0.057 0.000 2.200 32 Y HA -0.129 4.421 4.550 0.000 0.000 0.290 32 Y C 2.184 178.105 175.900 0.035 0.000 1.137 32 Y CA 0.971 59.103 58.100 0.053 0.000 1.163 32 Y CB -0.390 38.150 38.460 0.133 0.000 0.988 32 Y HN -0.091 nan 8.280 nan 0.000 0.518 33 I N -1.225 119.441 120.570 0.159 0.000 2.118 33 I HA -0.357 3.813 4.170 0.000 0.000 0.241 33 I C 2.243 178.314 176.117 -0.078 0.000 1.070 33 I CA 1.591 62.977 61.300 0.143 0.000 1.327 33 I CB -0.751 37.391 38.000 0.235 0.000 1.034 33 I HN 0.045 nan 8.210 nan 0.000 0.405 34 V N 0.989 120.882 119.914 -0.036 0.000 2.358 34 V HA -0.266 3.854 4.120 0.000 0.000 0.246 34 V C 2.716 178.717 176.094 -0.155 0.000 1.047 34 V CA 1.915 64.178 62.300 -0.062 0.000 1.035 34 V CB -1.016 30.804 31.823 -0.006 0.000 0.658 34 V HN 0.510 nan 8.190 nan 0.000 0.452 35 A N 0.056 122.768 122.820 -0.181 0.000 2.024 35 A HA -0.221 4.099 4.320 0.000 0.000 0.220 35 A C 1.950 179.302 177.584 -0.386 0.000 1.164 35 A CA 1.959 53.865 52.037 -0.219 0.000 0.643 35 A CB -0.523 18.384 19.000 -0.154 0.000 0.806 35 A HN 0.634 nan 8.150 nan 0.000 0.451 36 N N -1.253 117.039 118.700 -0.679 0.000 2.280 36 N HA 0.125 4.865 4.740 0.000 0.000 0.192 36 N C 1.022 175.995 175.510 -0.894 0.000 1.109 36 N CA 0.831 53.245 53.050 -1.060 0.000 0.855 36 N CB 0.438 37.601 38.487 -2.206 0.000 0.974 36 N HN 0.596 nan 8.380 nan 0.000 0.482 37 G N 0.842 109.344 108.800 -0.497 0.000 2.160 37 G HA2 -0.209 3.751 3.960 0.000 0.000 0.251 37 G HA3 -0.209 3.751 3.960 0.000 0.000 0.251 37 G C -0.176 174.691 174.900 -0.054 0.000 1.008 37 G CA -0.138 44.831 45.100 -0.218 0.000 0.724 37 G HN 0.209 nan 8.290 nan 0.000 0.514 38 W N -0.546 120.747 121.300 -0.012 0.000 2.183 38 W HA 0.663 5.323 4.660 0.000 0.000 0.348 38 W C 0.796 177.335 176.519 0.033 0.000 1.257 38 W CA -1.523 55.831 57.345 0.014 0.000 1.324 38 W CB 0.164 29.611 29.460 -0.022 0.000 1.144 38 W HN 0.060 nan 8.180 nan 0.000 0.622 39 I N 3.948 124.710 120.570 0.320 0.000 2.297 39 I HA 0.148 4.318 4.170 0.000 0.000 0.291 39 I C -1.982 174.182 176.117 0.078 0.000 1.033 39 I CA -1.896 59.514 61.300 0.183 0.000 1.253 39 I CB 0.596 38.726 38.000 0.217 0.000 1.396 39 I HN -0.186 nan 8.210 nan 0.000 0.476 40 P HA 0.176 nan 4.420 nan 0.000 0.275 40 P C -0.779 176.497 177.300 -0.039 0.000 1.228 40 P CA -0.404 62.686 63.100 -0.015 0.000 0.786 40 P CB 1.006 32.721 31.700 0.025 0.000 0.927 41 C N 3.223 122.481 119.300 -0.071 0.000 3.171 41 C HA 0.563 5.024 4.460 0.000 0.000 0.336 41 C C -1.454 173.548 174.990 0.021 0.000 1.198 41 C CA -0.510 58.518 59.018 0.016 0.000 1.319 41 C CB 0.259 28.064 27.740 0.108 0.000 1.682 41 C HN 0.449 nan 8.230 nan 0.000 0.497 42 L N 3.876 125.189 121.223 0.151 0.000 2.325 42 L HA 0.694 5.034 4.340 0.000 0.000 0.278 42 L C -0.128 176.917 176.870 0.293 0.000 1.023 42 L CA -0.126 54.815 54.840 0.168 0.000 0.811 42 L CB 1.606 43.757 42.059 0.153 0.000 1.249 42 L HN 0.656 nan 8.230 nan 0.000 0.431 43 E N 2.322 122.690 120.200 0.280 0.000 2.343 43 E HA 0.636 4.986 4.350 0.000 0.000 0.270 43 E C -1.549 175.388 176.600 0.561 0.000 0.895 43 E CA -0.663 55.963 56.400 0.377 0.000 0.767 43 E CB 2.907 32.778 29.700 0.284 0.000 1.248 43 E HN 0.383 nan 8.360 nan 0.000 0.440 44 F N -0.582 119.537 119.950 0.282 0.000 2.626 44 F HA 0.913 5.440 4.527 0.000 0.000 0.311 44 F C -1.443 174.144 175.800 -0.355 0.000 1.088 44 F CA -1.050 56.949 58.000 -0.001 0.000 0.949 44 F CB 1.501 40.405 39.000 -0.161 0.000 1.322 44 F HN 0.500 nan 8.300 nan 0.000 0.461 45 A N 1.371 123.813 122.820 -0.630 0.000 2.547 45 A HA 0.561 4.881 4.320 0.000 0.000 0.297 45 A C -1.037 176.323 177.584 -0.374 0.000 1.056 45 A CA -0.776 50.789 52.037 -0.787 0.000 0.688 45 A CB 1.238 19.261 19.000 -1.628 0.000 1.282 45 A HN 1.027 nan 8.150 nan 0.000 0.400 46 E N 1.543 121.623 120.200 -0.199 0.000 2.408 46 E HA 0.436 4.786 4.350 0.000 0.000 0.259 46 E C 1.140 177.734 176.600 -0.010 0.000 1.110 46 E CA -0.052 56.323 56.400 -0.041 0.000 0.929 46 E CB 0.835 30.537 29.700 0.002 0.000 0.971 46 E HN 0.919 nan 8.360 nan 0.000 0.438 47 A N 2.751 125.646 122.820 0.124 0.000 1.958 47 A HA -0.266 4.054 4.320 0.000 0.000 0.221 47 A C 1.590 179.240 177.584 0.109 0.000 1.178 47 A CA 2.065 54.246 52.037 0.240 0.000 0.642 47 A CB -0.682 18.477 19.000 0.266 0.000 0.816 47 A HN 0.754 nan 8.150 nan 0.000 0.453 48 D N -0.593 119.846 120.400 0.065 0.000 2.310 48 D HA -0.037 4.603 4.640 0.000 0.000 0.212 48 D C 1.135 177.444 176.300 0.015 0.000 0.965 48 D CA 0.830 54.863 54.000 0.054 0.000 0.879 48 D CB 0.024 40.852 40.800 0.047 0.000 0.921 48 D HN 0.346 nan 8.370 nan 0.000 0.510 49 K N -0.088 120.274 120.400 -0.062 0.000 2.399 49 K HA 0.337 4.657 4.320 0.000 0.000 0.204 49 K C 1.108 177.597 176.600 -0.184 0.000 1.023 49 K CA -0.107 56.119 56.287 -0.102 0.000 1.127 49 K CB 1.344 33.754 32.500 -0.150 0.000 0.856 49 K HN -0.037 nan 8.250 nan 0.000 0.514 50 A N 0.114 122.795 122.820 -0.230 0.000 1.911 50 A HA 0.089 4.409 4.320 0.000 0.000 0.212 50 A C 0.378 177.821 177.584 -0.234 0.000 1.189 50 A CA 0.714 52.526 52.037 -0.375 0.000 0.639 50 A CB -0.036 18.438 19.000 -0.876 0.000 0.839 50 A HN 0.174 nan 8.150 nan 0.000 0.449 51 Y N -1.508 118.773 120.300 -0.031 0.000 2.420 51 Y HA 0.466 5.016 4.550 0.000 0.000 0.334 51 Y C 0.516 176.392 175.900 -0.041 0.000 1.094 51 Y CA -1.023 57.019 58.100 -0.096 0.000 1.126 51 Y CB 1.263 39.639 38.460 -0.139 0.000 1.217 51 Y HN -0.106 nan 8.280 nan 0.000 0.462 52 V N 3.625 123.590 119.914 0.085 0.000 2.681 52 V HA 0.001 4.121 4.120 0.000 0.000 0.306 52 V C 0.179 176.317 176.094 0.073 0.000 1.077 52 V CA 0.948 63.262 62.300 0.024 0.000 1.224 52 V CB -0.197 31.538 31.823 -0.147 0.000 0.879 52 V HN 0.931 nan 8.190 nan 0.000 0.494 53 S N 4.481 120.248 115.700 0.112 0.000 2.806 53 S HA 0.571 5.041 4.470 0.000 0.000 0.306 53 S C -0.071 174.628 174.600 0.164 0.000 1.167 53 S CA -0.836 57.436 58.200 0.121 0.000 0.847 53 S CB 1.942 65.198 63.200 0.093 0.000 1.216 53 S HN 0.574 nan 8.310 nan 0.000 0.532 54 N N 0.419 119.193 118.700 0.122 0.000 2.160 54 N HA 0.090 4.830 4.740 0.000 0.000 0.226 54 N C 1.178 176.703 175.510 0.025 0.000 1.256 54 N CA 0.263 53.377 53.050 0.106 0.000 0.890 54 N CB 0.354 38.888 38.487 0.078 0.000 1.116 54 N HN 0.813 nan 8.380 nan 0.000 0.517 55 E N 0.743 120.962 120.200 0.031 0.000 2.160 55 E HA -0.076 4.274 4.350 0.000 0.000 0.195 55 E C 0.830 177.370 176.600 -0.100 0.000 0.991 55 E CA 1.118 57.505 56.400 -0.021 0.000 0.810 55 E CB -0.260 29.445 29.700 0.008 0.000 0.742 55 E HN -0.041 nan 8.360 nan 0.000 0.466 56 S N 1.100 116.736 115.700 -0.107 0.000 2.481 56 S HA 0.118 4.588 4.470 0.000 0.000 0.231 56 S C 1.961 176.060 174.600 -0.836 0.000 0.996 56 S CA 0.651 58.683 58.200 -0.281 0.000 0.942 56 S CB -0.086 63.063 63.200 -0.085 0.000 0.768 56 S HN 0.531 nan 8.310 nan 0.000 0.520 57 A N 1.315 123.610 122.820 -0.875 0.000 2.172 57 A HA 0.073 4.393 4.320 0.000 0.000 0.216 57 A C 1.849 179.069 177.584 -0.606 0.000 1.154 57 A CA 0.521 51.853 52.037 -1.176 0.000 0.701 57 A CB -0.659 18.032 19.000 -0.514 0.000 0.789 57 A HN 0.540 nan 8.150 nan 0.000 0.465 58 I N -0.845 119.502 120.570 -0.371 0.000 2.530 58 I HA -0.237 3.933 4.170 0.000 0.000 0.257 58 I C 2.103 178.130 176.117 -0.150 0.000 1.179 58 I CA 1.154 62.340 61.300 -0.190 0.000 1.440 58 I CB -0.042 37.886 38.000 -0.120 0.000 1.087 58 I HN 0.320 nan 8.210 nan 0.000 0.440 59 R N -0.521 119.848 120.500 -0.218 0.000 2.317 59 R HA 0.169 4.509 4.340 0.000 0.000 0.208 59 R C 0.174 176.581 176.300 0.177 0.000 0.914 59 R CA -0.068 56.014 56.100 -0.030 0.000 1.060 59 R CB 0.107 30.407 30.300 0.002 0.000 1.015 59 R HN 0.232 nan 8.270 nan 0.000 0.498 60 F N -0.311 119.579 119.950 -0.100 0.000 2.378 60 F HA 0.325 4.852 4.527 0.000 0.000 0.325 60 F C 1.668 177.425 175.800 -0.072 0.000 1.097 60 F CA -1.298 56.637 58.000 -0.109 0.000 1.079 60 F CB 0.969 39.878 39.000 -0.150 0.000 1.240 60 F HN 0.000 nan 8.300 nan 0.000 0.519 61 G N 0.121 108.992 108.800 0.118 0.000 2.580 61 G HA2 0.021 3.982 3.960 0.000 0.000 0.225 61 G HA3 0.021 3.982 3.960 0.000 0.000 0.225 61 G C -0.169 174.766 174.900 0.059 0.000 1.521 61 G CA -0.499 44.632 45.100 0.051 0.000 1.068 61 G HN 0.519 nan 8.290 nan 0.000 0.564 62 S N 0.564 116.274 115.700 0.016 0.000 3.697 62 S HA 0.259 4.729 4.470 0.000 0.000 0.207 62 S C 0.679 175.273 174.600 -0.010 0.000 1.459 62 S CA -0.128 58.081 58.200 0.016 0.000 1.122 62 S CB -0.030 63.173 63.200 0.005 0.000 1.311 62 S HN 0.855 nan 8.310 nan 0.000 0.487 63 V N -1.211 118.688 119.914 -0.026 0.000 2.991 63 V HA 0.288 4.408 4.120 0.000 0.000 0.355 63 V C 1.240 177.279 176.094 -0.091 0.000 1.384 63 V CA -0.029 62.200 62.300 -0.119 0.000 1.171 63 V CB -0.238 31.427 31.823 -0.262 0.000 1.190 63 V HN 0.533 nan 8.190 nan 0.000 0.540 64 S N -1.109 114.640 115.700 0.082 0.000 2.562 64 S HA 0.051 4.521 4.470 0.000 0.000 0.221 64 S C 0.879 175.503 174.600 0.040 0.000 0.975 64 S CA 0.252 58.558 58.200 0.178 0.000 0.918 64 S CB -0.960 62.361 63.200 0.201 0.000 0.772 64 S HN 0.620 nan 8.310 nan 0.000 0.531 65 C N 2.488 121.787 119.300 -0.002 0.000 2.517 65 C HA 0.186 4.646 4.460 0.000 0.000 0.403 65 C C 1.481 176.437 174.990 -0.056 0.000 1.467 65 C CA -0.062 58.940 59.018 -0.028 0.000 1.542 65 C CB -1.980 25.753 27.740 -0.011 0.000 2.482 65 C HN 0.821 nan 8.230 nan 0.000 0.610 66 L N 2.169 123.315 121.223 -0.129 0.000 4.001 66 L HA -0.243 4.097 4.340 0.000 0.000 0.413 66 L C -0.030 176.704 176.870 -0.226 0.000 1.185 66 L CA 0.436 55.195 54.840 -0.134 0.000 0.963 66 L CB -1.612 40.457 42.059 0.018 0.000 1.976 66 L HN 0.828 nan 8.230 nan 0.000 0.939 67 Y N 0.198 120.224 120.300 -0.457 0.000 2.328 67 Y HA 0.588 5.138 4.550 0.000 0.000 0.337 67 Y C -0.209 175.312 175.900 -0.631 0.000 1.008 67 Y CA -0.498 57.423 58.100 -0.299 0.000 1.129 67 Y CB 0.741 39.214 38.460 0.021 0.000 1.185 67 Y HN 0.012 nan 8.280 nan 0.000 0.476 68 Y N 3.445 123.407 120.300 -0.563 0.000 2.504 68 Y HA 0.290 4.840 4.550 0.000 0.000 0.344 68 Y C -0.409 175.181 175.900 -0.516 0.000 1.023 68 Y CA -1.478 56.419 58.100 -0.338 0.000 1.020 68 Y CB 1.310 39.673 38.460 -0.162 0.000 1.282 68 Y HN 0.542 nan 8.280 nan 0.000 0.454 69 D N 2.113 122.486 120.400 -0.046 0.000 2.344 69 D HA 0.106 4.746 4.640 0.000 0.000 0.244 69 D C -0.045 176.286 176.300 0.052 0.000 1.134 69 D CA 0.334 54.346 54.000 0.019 0.000 0.930 69 D CB 0.684 41.561 40.800 0.129 0.000 1.175 69 D HN 0.694 nan 8.370 nan 0.000 0.437 70 N N 0.341 119.092 118.700 0.084 0.000 2.925 70 N HA -0.184 4.556 4.740 0.000 0.000 0.244 70 N C 0.917 176.518 175.510 0.152 0.000 1.000 70 N CA 0.563 53.700 53.050 0.145 0.000 0.895 70 N CB -0.846 37.720 38.487 0.131 0.000 1.119 70 N HN 0.477 nan 8.380 nan 0.000 0.569 71 R N -0.580 119.919 120.500 -0.001 0.000 2.062 71 R HA 0.025 4.365 4.340 0.000 0.000 0.229 71 R C 0.132 176.359 176.300 -0.122 0.000 1.128 71 R CA 0.870 56.880 56.100 -0.149 0.000 0.960 71 R CB -0.096 30.031 30.300 -0.289 0.000 0.855 71 R HN 0.177 nan 8.270 nan 0.000 0.432 72 Y N -0.041 120.291 120.300 0.055 0.000 2.526 72 Y HA -0.106 4.444 4.550 0.000 0.000 0.330 72 Y C 0.403 176.478 175.900 0.290 0.000 1.156 72 Y CA -0.177 57.979 58.100 0.094 0.000 1.419 72 Y CB 0.156 38.652 38.460 0.060 0.000 1.250 72 Y HN 0.019 nan 8.280 nan 0.000 0.540 73 W N 0.493 121.844 121.300 0.086 0.000 2.767 73 W HA 0.474 5.134 4.660 0.000 0.000 0.375 73 W C -0.345 176.081 176.519 -0.155 0.000 1.461 73 W CA -1.355 55.951 57.345 -0.064 0.000 1.415 73 W CB 0.298 29.711 29.460 -0.079 0.000 1.581 73 W HN 0.137 nan 8.180 nan 0.000 0.672 74 T N 2.372 116.804 114.554 -0.202 0.000 2.799 74 T HA 0.305 4.655 4.350 0.000 0.000 0.286 74 T C 0.043 174.545 174.700 -0.330 0.000 0.973 74 T CA -0.563 61.267 62.100 -0.450 0.000 1.035 74 T CB 0.533 68.832 68.868 -0.948 0.000 0.932 74 T HN 0.212 nan 8.240 nan 0.000 0.469 75 M N 4.420 123.986 119.600 -0.056 0.000 2.217 75 M HA 0.151 4.631 4.480 0.000 0.000 0.352 75 M C -0.299 176.202 176.300 0.335 0.000 1.376 75 M CA -0.430 54.955 55.300 0.142 0.000 1.107 75 M CB 0.420 33.084 32.600 0.106 0.000 1.723 75 M HN 0.701 nan 8.290 nan 0.000 0.461 76 W N 8.949 130.444 121.300 0.326 0.000 2.485 76 W HA 0.148 4.808 4.660 0.000 0.000 0.315 76 W C -0.052 176.580 176.519 0.189 0.000 1.304 76 W CA -0.082 57.470 57.345 0.346 0.000 1.345 76 W CB 0.368 29.992 29.460 0.273 0.000 1.368 76 W HN 0.905 nan 8.180 nan 0.000 0.497 77 K N 1.843 122.029 120.400 -0.356 0.000 1.751 77 K HA -0.305 4.015 4.320 0.000 0.000 0.134 77 K C -0.272 176.287 176.600 -0.069 0.000 1.167 77 K CA 1.459 57.560 56.287 -0.310 0.000 0.330 77 K CB -1.369 30.866 32.500 -0.442 0.000 0.663 77 K HN 0.526 nan 8.250 nan 0.000 0.817 78 L N 1.184 122.389 121.223 -0.029 0.000 2.309 78 L HA 0.491 4.831 4.340 0.000 0.000 0.261 78 L C -2.402 174.445 176.870 -0.038 0.000 1.021 78 L CA -2.335 52.515 54.840 0.017 0.000 0.823 78 L CB 1.812 43.914 42.059 0.071 0.000 1.366 78 L HN 0.330 nan 8.230 nan 0.000 0.423 79 P HA 0.096 nan 4.420 nan 0.000 0.266 79 P C -0.678 176.276 177.300 -0.576 0.000 1.195 79 P CA 0.195 63.069 63.100 -0.377 0.000 0.768 79 P CB 0.332 31.639 31.700 -0.656 0.000 0.838 80 M N 2.809 122.228 119.600 -0.302 0.000 3.422 80 M HA 0.207 4.687 4.480 0.000 0.000 0.248 80 M C -0.492 175.748 176.300 -0.100 0.000 1.433 80 M CA -0.151 55.068 55.300 -0.134 0.000 1.592 80 M CB -0.861 31.734 32.600 -0.009 0.000 1.078 80 M HN 0.175 nan 8.290 nan 0.000 0.578 81 F N 1.065 121.073 119.950 0.097 0.000 2.578 81 F HA 0.299 4.826 4.527 0.000 0.000 0.381 81 F C 1.577 177.417 175.800 0.066 0.000 1.069 81 F CA 0.818 58.869 58.000 0.084 0.000 1.231 81 F CB 0.021 39.060 39.000 0.064 0.000 1.086 81 F HN 0.789 nan 8.300 nan 0.000 0.564 82 G N 1.262 110.206 108.800 0.240 0.000 2.159 82 G HA2 -0.319 3.641 3.960 0.000 0.000 0.256 82 G HA3 -0.319 3.641 3.960 0.000 0.000 0.256 82 G C 0.187 175.147 174.900 0.101 0.000 0.977 82 G CA -0.256 44.931 45.100 0.146 0.000 0.652 82 G HN 0.946 nan 8.290 nan 0.000 0.531 83 C N 0.929 120.285 119.300 0.095 0.000 2.629 83 C HA 0.684 5.144 4.460 0.000 0.000 0.410 83 C C 1.594 176.615 174.990 0.052 0.000 1.339 83 C CA 0.087 59.145 59.018 0.067 0.000 1.810 83 C CB -0.289 27.487 27.740 0.060 0.000 2.549 83 C HN 0.500 nan 8.230 nan 0.000 0.589 84 R N 2.226 122.750 120.500 0.040 0.000 2.600 84 R HA 0.195 4.535 4.340 0.000 0.000 0.392 84 R C -0.876 175.438 176.300 0.023 0.000 1.032 84 R CA -0.161 55.954 56.100 0.024 0.000 1.139 84 R CB 0.232 30.543 30.300 0.018 0.000 1.400 84 R HN 0.705 nan 8.270 nan 0.000 0.566 85 D N 1.057 121.476 120.400 0.032 0.000 2.454 85 D HA 0.180 4.820 4.640 0.000 0.000 0.247 85 D C -1.637 174.685 176.300 0.038 0.000 1.129 85 D CA -2.423 51.596 54.000 0.032 0.000 0.877 85 D CB 1.827 42.647 40.800 0.033 0.000 1.082 85 D HN -0.144 nan 8.370 nan 0.000 0.537 86 P HA -0.154 nan 4.420 nan 0.000 0.219 86 P C 1.563 178.890 177.300 0.044 0.000 1.146 86 P CA 0.771 63.899 63.100 0.046 0.000 0.808 86 P CB 0.216 31.945 31.700 0.047 0.000 0.779 87 M N -0.514 119.109 119.600 0.037 0.000 2.229 87 M HA -0.112 4.368 4.480 0.000 0.000 0.264 87 M C 2.318 178.641 176.300 0.038 0.000 1.063 87 M CA 1.388 56.708 55.300 0.034 0.000 1.114 87 M CB -1.613 31.003 32.600 0.028 0.000 1.387 87 M HN 0.089 nan 8.290 nan 0.000 0.420 88 Q N 0.054 119.879 119.800 0.043 0.000 2.084 88 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 88 Q C 2.046 178.081 176.000 0.059 0.000 0.978 88 Q CA 1.458 57.291 55.803 0.051 0.000 0.844 88 Q CB 0.196 28.966 28.738 0.053 0.000 0.898 88 Q HN 0.346 nan 8.270 nan 0.000 0.426 89 V N 0.871 120.818 119.914 0.055 0.000 2.307 89 V HA -0.277 3.843 4.120 0.000 0.000 0.245 89 V C 2.263 178.381 176.094 0.040 0.000 1.045 89 V CA 1.500 63.832 62.300 0.053 0.000 1.024 89 V CB -0.559 31.296 31.823 0.054 0.000 0.651 89 V HN 0.384 nan 8.190 nan 0.000 0.449 90 L N -0.532 120.714 121.223 0.037 0.000 2.083 90 L HA -0.177 4.163 4.340 0.000 0.000 0.209 90 L C 2.795 179.671 176.870 0.011 0.000 1.083 90 L CA 1.617 56.472 54.840 0.024 0.000 0.752 90 L CB -0.618 41.458 42.059 0.029 0.000 0.899 90 L HN 0.239 nan 8.230 nan 0.000 0.433 91 R N -0.390 120.125 120.500 0.024 0.000 2.115 91 R HA -0.120 4.220 4.340 0.000 0.000 0.230 91 R C 2.194 178.513 176.300 0.031 0.000 1.111 91 R CA 0.851 56.967 56.100 0.026 0.000 0.976 91 R CB -0.115 30.210 30.300 0.042 0.000 0.870 91 R HN 0.325 nan 8.270 nan 0.000 0.445 92 E N 0.783 121.015 120.200 0.055 0.000 2.107 92 E HA -0.105 4.245 4.350 0.000 0.000 0.191 92 E C 2.041 178.570 176.600 -0.119 0.000 0.982 92 E CA 0.803 57.252 56.400 0.081 0.000 0.809 92 E CB -0.101 29.717 29.700 0.197 0.000 0.756 92 E HN 0.356 nan 8.360 nan 0.000 0.459 93 I N 0.573 121.082 120.570 -0.102 0.000 2.118 93 I HA -0.287 3.883 4.170 0.000 0.000 0.241 93 I C 2.409 178.408 176.117 -0.197 0.000 1.070 93 I CA 0.961 62.164 61.300 -0.162 0.000 1.327 93 I CB -0.480 37.470 38.000 -0.083 0.000 1.034 93 I HN -0.057 nan 8.210 nan 0.000 0.405 94 V N 1.107 120.947 119.914 -0.123 0.000 2.287 94 V HA -0.337 3.783 4.120 0.000 0.000 0.248 94 V C 2.732 178.730 176.094 -0.160 0.000 1.053 94 V CA 2.167 64.399 62.300 -0.113 0.000 1.027 94 V CB -1.110 30.680 31.823 -0.056 0.000 0.646 94 V HN 0.531 nan 8.190 nan 0.000 0.447 95 A N -1.135 121.599 122.820 -0.144 0.000 1.902 95 A HA -0.288 4.032 4.320 0.000 0.000 0.217 95 A C 2.431 179.722 177.584 -0.489 0.000 1.181 95 A CA 2.113 54.076 52.037 -0.124 0.000 0.623 95 A CB -1.174 17.912 19.000 0.143 0.000 0.818 95 A HN 0.629 nan 8.150 nan 0.000 0.443 96 C N -0.071 118.627 119.300 -1.004 0.000 2.453 96 C HA -0.104 4.356 4.460 0.000 0.000 0.277 96 C C 3.209 177.753 174.990 -0.744 0.000 1.262 96 C CA 2.317 60.339 59.018 -1.660 0.000 1.718 96 C CB -1.428 25.339 27.740 -1.622 0.000 2.031 96 C HN 0.741 nan 8.230 nan 0.000 0.480 97 T N -1.110 113.171 114.554 -0.456 0.000 2.915 97 T HA -0.196 4.154 4.350 0.000 0.000 0.269 97 T C 1.872 176.444 174.700 -0.214 0.000 1.071 97 T CA 1.808 63.750 62.100 -0.263 0.000 1.132 97 T CB -0.518 68.235 68.868 -0.191 0.000 0.878 97 T HN 0.754 nan 8.240 nan 0.000 0.479 98 K N 1.372 121.636 120.400 -0.227 0.000 2.062 98 K HA 0.171 4.491 4.320 0.000 0.000 0.205 98 K C 2.572 179.047 176.600 -0.210 0.000 1.051 98 K CA 0.973 57.156 56.287 -0.173 0.000 0.941 98 K CB -0.516 31.906 32.500 -0.129 0.000 0.719 98 K HN 0.383 nan 8.250 nan 0.000 0.440 99 A N 0.169 122.820 122.820 -0.281 0.000 1.968 99 A HA 0.021 4.341 4.320 0.000 0.000 0.217 99 A C 0.486 177.622 177.584 -0.747 0.000 1.169 99 A CA 0.758 52.541 52.037 -0.424 0.000 0.638 99 A CB -0.067 18.772 19.000 -0.269 0.000 0.812 99 A HN 0.296 nan 8.150 nan 0.000 0.446 100 F N -0.527 119.265 119.950 -0.263 0.000 2.622 100 F HA 0.307 4.834 4.527 0.000 0.000 0.338 100 F C -1.781 173.899 175.800 -0.199 0.000 1.334 100 F CA -1.696 56.163 58.000 -0.236 0.000 1.179 100 F CB 1.594 40.363 39.000 -0.383 0.000 1.471 100 F HN 0.069 nan 8.300 nan 0.000 0.576 101 P HA -0.085 nan 4.420 nan 0.000 0.226 101 P C 0.325 177.587 177.300 -0.064 0.000 1.153 101 P CA 1.269 64.324 63.100 -0.074 0.000 0.777 101 P CB 0.443 32.095 31.700 -0.081 0.000 0.794 102 D N -0.769 119.616 120.400 -0.026 0.000 2.395 102 D HA 0.242 4.882 4.640 0.000 0.000 0.213 102 D C 0.783 177.049 176.300 -0.056 0.000 1.110 102 D CA -0.025 53.950 54.000 -0.042 0.000 0.835 102 D CB 0.562 41.360 40.800 -0.004 0.000 0.965 102 D HN 0.116 nan 8.370 nan 0.000 0.505 103 A N 0.105 122.904 122.820 -0.035 0.000 2.282 103 A HA 0.497 4.817 4.320 0.000 0.000 0.319 103 A C -0.737 176.743 177.584 -0.174 0.000 1.121 103 A CA -0.473 51.539 52.037 -0.040 0.000 0.836 103 A CB 0.584 19.623 19.000 0.064 0.000 1.146 103 A HN -0.016 nan 8.150 nan 0.000 0.494 104 Y N 0.116 120.287 120.300 -0.215 0.000 2.359 104 Y HA 0.416 4.966 4.550 0.000 0.000 0.330 104 Y C 0.256 176.087 175.900 -0.114 0.000 1.143 104 Y CA 0.423 58.374 58.100 -0.247 0.000 1.318 104 Y CB 1.106 39.328 38.460 -0.397 0.000 1.234 104 Y HN 0.306 nan 8.280 nan 0.000 0.522 105 V N 4.835 124.837 119.914 0.147 0.000 2.638 105 V HA 0.573 4.693 4.120 0.000 0.000 0.306 105 V C -0.629 175.579 176.094 0.190 0.000 1.052 105 V CA -1.182 61.240 62.300 0.204 0.000 0.885 105 V CB 1.870 33.704 31.823 0.017 0.000 0.999 105 V HN 0.781 nan 8.190 nan 0.000 0.424 106 R N 3.777 124.410 120.500 0.221 0.000 2.740 106 R HA 0.849 5.189 4.340 0.000 0.000 0.282 106 R C -1.581 174.623 176.300 -0.160 0.000 0.969 106 R CA -0.874 55.200 56.100 -0.043 0.000 0.918 106 R CB 2.238 32.446 30.300 -0.152 0.000 1.175 106 R HN 0.538 nan 8.270 nan 0.000 0.464 107 L N 3.465 124.449 121.223 -0.398 0.000 2.289 107 L HA 0.503 4.843 4.340 0.000 0.000 0.285 107 L C -0.543 176.064 176.870 -0.438 0.000 1.049 107 L CA -0.396 54.189 54.840 -0.425 0.000 0.804 107 L CB 1.685 43.396 42.059 -0.580 0.000 1.195 107 L HN 0.673 nan 8.230 nan 0.000 0.428 108 V N 2.237 121.954 119.914 -0.328 0.000 3.155 108 V HA 1.074 5.194 4.120 0.000 0.000 0.313 108 V C -0.630 175.211 176.094 -0.421 0.000 1.162 108 V CA -0.203 61.858 62.300 -0.398 0.000 1.048 108 V CB 1.452 32.982 31.823 -0.488 0.000 1.092 108 V HN 1.177 nan 8.190 nan 0.000 0.447 109 A N 1.117 123.627 122.820 -0.517 0.000 2.520 109 A HA 0.906 5.226 4.320 0.000 0.000 0.298 109 A C -1.523 175.705 177.584 -0.594 0.000 1.051 109 A CA -0.433 51.352 52.037 -0.419 0.000 0.690 109 A CB 1.472 20.436 19.000 -0.060 0.000 1.281 109 A HN 0.860 nan 8.150 nan 0.000 0.402 110 F N 1.006 120.925 119.950 -0.053 0.000 2.480 110 F HA 0.510 5.037 4.527 0.000 0.000 0.329 110 F C 0.167 175.932 175.800 -0.058 0.000 1.091 110 F CA -0.605 57.350 58.000 -0.076 0.000 0.972 110 F CB 1.893 40.893 39.000 0.000 0.000 1.150 110 F HN 0.549 nan 8.300 nan 0.000 0.467 111 D N 1.986 122.413 120.400 0.045 0.000 2.280 111 D HA 0.100 4.740 4.640 0.000 0.000 0.236 111 D C 0.562 176.950 176.300 0.146 0.000 1.082 111 D CA -0.387 53.664 54.000 0.084 0.000 0.834 111 D CB 0.760 41.497 40.800 -0.105 0.000 1.100 111 D HN 0.572 nan 8.370 nan 0.000 0.486 112 N N 3.372 122.183 118.700 0.185 0.000 2.467 112 N HA -0.116 4.624 4.740 0.000 0.000 0.184 112 N C 0.705 176.269 175.510 0.090 0.000 1.106 112 N CA 0.494 53.622 53.050 0.130 0.000 0.892 112 N CB 0.255 38.827 38.487 0.142 0.000 0.969 112 N HN 0.383 nan 8.380 nan 0.000 0.454 113 Q N 1.141 121.003 119.800 0.103 0.000 2.089 113 Q HA 0.119 4.459 4.340 0.000 0.000 0.195 113 Q C 1.497 177.531 176.000 0.058 0.000 0.963 113 Q CA 0.977 56.827 55.803 0.078 0.000 0.834 113 Q CB -0.076 28.718 28.738 0.094 0.000 0.906 113 Q HN 0.464 nan 8.270 nan 0.000 0.452 114 K N 0.841 121.276 120.400 0.058 0.000 2.296 114 K HA -0.051 4.269 4.320 0.000 0.000 0.200 114 K C 0.270 176.885 176.600 0.025 0.000 1.048 114 K CA 0.053 56.359 56.287 0.033 0.000 0.966 114 K CB 0.125 32.636 32.500 0.017 0.000 0.754 114 K HN 0.190 nan 8.250 nan 0.000 0.466 115 Q N 0.801 120.623 119.800 0.037 0.000 2.454 115 Q HA -0.189 4.151 4.340 0.000 0.000 0.341 115 Q C -1.680 174.337 176.000 0.030 0.000 1.437 115 Q CA 0.085 55.906 55.803 0.030 0.000 0.935 115 Q CB -0.931 27.814 28.738 0.012 0.000 1.164 115 Q HN 0.113 nan 8.270 nan 0.000 0.373 116 V N 1.253 121.199 119.914 0.054 0.000 3.147 116 V HA 0.302 4.422 4.120 0.000 0.000 0.299 116 V C -0.964 175.200 176.094 0.116 0.000 1.302 116 V CA -0.507 61.829 62.300 0.059 0.000 1.015 116 V CB 2.159 33.979 31.823 -0.005 0.000 1.086 116 V HN 0.501 nan 8.190 nan 0.000 0.437 117 Q N 2.560 122.455 119.800 0.159 0.000 2.300 117 Q HA 0.188 4.528 4.340 0.000 0.000 0.280 117 Q C 0.095 175.977 176.000 -0.197 0.000 1.033 117 Q CA 0.520 56.315 55.803 -0.014 0.000 0.903 117 Q CB 0.977 29.677 28.738 -0.064 0.000 1.195 117 Q HN 0.739 nan 8.270 nan 0.000 0.386 118 I N 4.072 124.419 120.570 -0.372 0.000 4.187 118 I HA 0.132 4.302 4.170 0.000 0.000 0.326 118 I C -0.569 175.288 176.117 -0.434 0.000 1.302 118 I CA 0.142 61.125 61.300 -0.529 0.000 1.196 118 I CB 0.668 38.021 38.000 -1.079 0.000 1.095 118 I HN 0.793 nan 8.210 nan 0.000 0.411 119 M N -1.420 117.987 119.600 -0.322 0.000 2.773 119 M HA 0.828 5.308 4.480 0.000 0.000 0.270 119 M C -0.647 175.561 176.300 -0.154 0.000 1.238 119 M CA -0.429 54.783 55.300 -0.147 0.000 0.832 119 M CB 1.400 34.031 32.600 0.052 0.000 1.672 119 M HN -0.197 nan 8.290 nan 0.000 0.480 120 G N 0.782 109.548 108.800 -0.056 0.000 2.429 120 G HA2 0.609 4.569 3.960 0.000 0.000 0.300 120 G HA3 0.609 4.569 3.960 0.000 0.000 0.300 120 G C -2.039 172.892 174.900 0.052 0.000 1.598 120 G CA -0.514 44.514 45.100 -0.120 0.000 0.863 120 G HN 1.842 nan 8.290 nan 0.000 0.614 121 F N -0.228 119.695 119.950 -0.046 0.000 2.703 121 F HA 0.751 5.278 4.527 0.000 0.000 0.308 121 F C -1.281 174.532 175.800 0.023 0.000 1.126 121 F CA -1.605 56.410 58.000 0.024 0.000 0.959 121 F CB 1.238 40.359 39.000 0.202 0.000 1.297 121 F HN 0.568 nan 8.300 nan 0.000 0.441 122 L N 2.846 124.179 121.223 0.184 0.000 2.455 122 L HA 0.430 4.770 4.340 0.000 0.000 0.272 122 L C 0.728 177.662 176.870 0.107 0.000 1.174 122 L CA 0.265 55.118 54.840 0.021 0.000 0.869 122 L CB 1.475 43.449 42.059 -0.143 0.000 1.130 122 L HN 0.806 nan 8.230 nan 0.000 0.474 123 V N 1.107 121.018 119.914 -0.005 0.000 3.635 123 V HA 0.319 4.439 4.120 0.000 0.000 0.266 123 V C 0.249 176.323 176.094 -0.033 0.000 1.316 123 V CA 0.197 62.513 62.300 0.026 0.000 1.060 123 V CB -0.305 31.502 31.823 -0.028 0.000 0.820 123 V HN 0.849 nan 8.190 nan 0.000 0.447 124 Q N 1.692 121.443 119.800 -0.082 0.000 2.284 124 Q HA 0.547 4.887 4.340 0.000 0.000 0.269 124 Q C -1.002 174.850 176.000 -0.247 0.000 1.026 124 Q CA -0.783 54.934 55.803 -0.142 0.000 0.831 124 Q CB 2.543 31.201 28.738 -0.134 0.000 1.322 124 Q HN 0.698 nan 8.270 nan 0.000 0.419 125 R N 2.753 123.046 120.500 -0.345 0.000 2.711 125 R HA 0.696 5.036 4.340 0.000 0.000 0.284 125 R C -2.599 173.401 176.300 -0.501 0.000 0.968 125 R CA -1.786 53.930 56.100 -0.640 0.000 0.924 125 R CB 1.422 31.377 30.300 -0.576 0.000 1.162 125 R HN 0.349 nan 8.270 nan 0.000 0.465 126 P HA 0.016 nan 4.420 nan 0.000 0.267 126 P C -0.566 176.638 177.300 -0.160 0.000 1.200 126 P CA -0.125 62.788 63.100 -0.311 0.000 0.772 126 P CB 0.768 32.297 31.700 -0.285 0.000 0.855 127 K N 0.554 120.905 120.400 -0.082 0.000 2.362 127 K HA -0.073 4.247 4.320 0.000 0.000 0.200 127 K C 1.701 178.314 176.600 0.022 0.000 1.046 127 K CA 1.681 57.959 56.287 -0.015 0.000 0.952 127 K CB -0.443 32.048 32.500 -0.016 0.000 0.753 127 K HN 0.626 nan 8.250 nan 0.000 0.466 128 T N -1.790 112.770 114.554 0.010 0.000 3.088 128 T HA 0.191 4.541 4.350 0.000 0.000 0.259 128 T C 0.808 175.559 174.700 0.084 0.000 1.122 128 T CA -0.115 62.008 62.100 0.039 0.000 1.095 128 T CB 0.014 68.900 68.868 0.029 0.000 0.930 128 T HN 0.068 nan 8.240 nan 0.000 0.508 129 A N 1.867 124.755 122.820 0.113 0.000 2.522 129 A HA 0.379 4.699 4.320 0.000 0.000 0.256 129 A C 1.094 178.840 177.584 0.270 0.000 1.086 129 A CA -0.430 51.745 52.037 0.231 0.000 0.763 129 A CB -0.002 19.159 19.000 0.268 0.000 1.024 129 A HN 0.533 nan 8.150 nan 0.000 0.502 130 R N 1.494 122.117 120.500 0.205 0.000 2.543 130 R HA 0.057 4.397 4.340 0.000 0.000 0.323 130 R C -0.473 175.880 176.300 0.089 0.000 1.002 130 R CA 0.333 56.490 56.100 0.095 0.000 1.106 130 R CB 0.506 30.831 30.300 0.042 0.000 1.280 130 R HN 0.849 nan 8.270 nan 0.000 0.549 131 D N 0.636 121.178 120.400 0.236 0.000 2.395 131 D HA -0.005 4.635 4.640 0.000 0.000 0.226 131 D C 0.178 176.638 176.300 0.267 0.000 1.146 131 D CA -0.305 53.815 54.000 0.199 0.000 0.830 131 D CB -0.338 40.591 40.800 0.214 0.000 0.958 131 D HN 0.184 nan 8.370 nan 0.000 0.501 132 F N -1.153 118.839 119.950 0.070 0.000 2.613 132 F HA 0.672 5.199 4.527 0.000 0.000 0.314 132 F C -1.013 174.783 175.800 -0.007 0.000 1.075 132 F CA -1.137 56.895 58.000 0.053 0.000 0.945 132 F CB 1.362 40.439 39.000 0.128 0.000 1.310 132 F HN -0.352 nan 8.300 nan 0.000 0.467 133 Q N 2.334 122.094 119.800 -0.067 0.000 2.306 133 Q HA 0.467 4.808 4.340 0.000 0.000 0.265 133 Q C -2.634 173.303 176.000 -0.105 0.000 1.022 133 Q CA -2.047 53.626 55.803 -0.216 0.000 0.853 133 Q CB 1.813 30.426 28.738 -0.208 0.000 1.327 133 Q HN 0.459 nan 8.270 nan 0.000 0.449 134 P HA 0.001 nan 4.420 nan 0.000 0.268 134 P C 0.157 177.439 177.300 -0.030 0.000 1.208 134 P CA 0.205 63.281 63.100 -0.040 0.000 0.777 134 P CB 0.522 32.179 31.700 -0.072 0.000 0.875 135 A N 3.375 126.208 122.820 0.021 0.000 1.971 135 A HA -0.259 4.061 4.320 0.000 0.000 0.222 135 A C 1.571 179.148 177.584 -0.012 0.000 1.182 135 A CA 2.233 54.283 52.037 0.022 0.000 0.649 135 A CB -1.219 17.817 19.000 0.059 0.000 0.818 135 A HN 0.760 nan 8.150 nan 0.000 0.458 136 N N -1.763 116.923 118.700 -0.023 0.000 2.322 136 N HA 0.024 4.764 4.740 0.000 0.000 0.194 136 N C 0.544 176.011 175.510 -0.071 0.000 1.126 136 N CA 0.339 53.371 53.050 -0.030 0.000 0.845 136 N CB 0.144 38.624 38.487 -0.013 0.000 0.976 136 N HN 0.365 nan 8.380 nan 0.000 0.475 137 K N 0.390 120.719 120.400 -0.117 0.000 2.478 137 K HA 0.270 4.590 4.320 0.000 0.000 0.205 137 K C 0.903 177.345 176.600 -0.262 0.000 1.033 137 K CA -0.198 55.994 56.287 -0.158 0.000 1.091 137 K CB 0.734 33.145 32.500 -0.149 0.000 0.844 137 K HN 0.158 nan 8.250 nan 0.000 0.507 138 R N 0.646 120.934 120.500 -0.353 0.000 2.115 138 R HA -0.014 4.326 4.340 0.000 0.000 0.226 138 R C 0.854 176.663 176.300 -0.818 0.000 1.100 138 R CA 0.810 56.457 56.100 -0.754 0.000 0.980 138 R CB 0.217 29.912 30.300 -1.008 0.000 0.875 138 R HN 0.035 nan 8.270 nan 0.000 0.445 139 S N -0.340 115.140 115.700 -0.367 0.000 2.526 139 S HA 0.579 5.049 4.470 0.000 0.000 0.293 139 S C -0.157 174.397 174.600 -0.076 0.000 1.092 139 S CA -1.008 57.112 58.200 -0.134 0.000 0.980 139 S CB 2.179 65.443 63.200 0.107 0.000 1.048 139 S HN 0.012 nan 8.310 nan 0.000 0.483 140 V N 0.000 119.888 119.914 -0.044 0.000 2.409 140 V HA 0.000 4.120 4.120 0.000 0.000 0.244 140 V CA 0.000 62.281 62.300 -0.031 0.000 1.235 140 V CB 0.000 31.796 31.823 -0.044 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556