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 1uzd_1_I DATA FIRST_RESID 1 DATA SEQUENCE MMVWTPVNNK MFETFSYLPP LTDEQIAAQV DYIVANGWIP CLEFATDHGF DATA SEQUENCE VYREHHNSPG YYDGRYWTMW KLPMFGCRDP MQVLREIVAC TKAFPDAYVR DATA SEQUENCE LVAFDNQKQV QIMGFLVQRP KXXXXXQPAN KRSV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.322 55.300 0.036 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 M N 2.606 122.244 119.600 0.063 0.000 2.472 2 M HA 0.670 5.150 4.480 0.000 0.000 0.331 2 M C -0.532 175.831 176.300 0.105 0.000 1.170 2 M CA -1.081 54.264 55.300 0.076 0.000 1.009 2 M CB 2.255 34.907 32.600 0.086 0.000 1.672 2 M HN 0.402 nan 8.290 nan 0.000 0.453 3 V N 1.778 121.748 119.914 0.094 0.000 2.394 3 V HA 0.231 4.351 4.120 0.000 0.000 0.282 3 V C -0.497 175.691 176.094 0.158 0.000 1.031 3 V CA -0.721 61.650 62.300 0.118 0.000 0.881 3 V CB 1.520 33.384 31.823 0.068 0.000 0.982 3 V HN 0.811 nan 8.190 nan 0.000 0.451 4 W N 4.614 125.923 121.300 0.015 0.000 2.446 4 W HA 0.127 4.787 4.660 0.000 0.000 0.316 4 W C 0.558 177.083 176.519 0.009 0.000 1.376 4 W CA 0.071 57.427 57.345 0.019 0.000 1.300 4 W CB 1.082 30.560 29.460 0.031 0.000 1.351 4 W HN 0.629 nan 8.180 nan 0.000 0.530 5 T N 8.078 122.430 114.554 -0.337 0.000 2.888 5 T HA 0.082 4.432 4.350 0.000 0.000 0.301 5 T C -0.934 173.672 174.700 -0.156 0.000 1.001 5 T CA -1.143 60.831 62.100 -0.210 0.000 1.147 5 T CB 1.276 70.003 68.868 -0.235 0.000 0.931 5 T HN 0.400 nan 8.240 nan 0.000 0.541 6 P HA 0.143 nan 4.420 nan 0.000 0.245 6 P C 0.033 177.304 177.300 -0.047 0.000 1.206 6 P CA 0.060 63.153 63.100 -0.011 0.000 0.781 6 P CB 0.199 31.908 31.700 0.016 0.000 0.994 7 V N 1.016 120.887 119.914 -0.070 0.000 2.716 7 V HA 0.189 4.309 4.120 0.000 0.000 0.304 7 V C 0.530 176.574 176.094 -0.083 0.000 1.053 7 V CA -0.817 61.445 62.300 -0.063 0.000 0.984 7 V CB 0.169 31.961 31.823 -0.052 0.000 1.021 7 V HN -0.110 nan 8.190 nan 0.000 0.467 8 N N 3.441 122.106 118.700 -0.058 0.000 2.206 8 N HA -0.130 4.610 4.740 0.000 0.000 0.283 8 N C 0.280 175.752 175.510 -0.063 0.000 1.385 8 N CA 0.736 53.757 53.050 -0.049 0.000 1.002 8 N CB -0.723 37.758 38.487 -0.009 0.000 1.423 8 N HN 0.737 nan 8.380 nan 0.000 0.488 9 N N 1.086 119.729 118.700 -0.094 0.000 2.553 9 N HA 0.026 4.766 4.740 0.000 0.000 0.298 9 N C -0.732 174.712 175.510 -0.110 0.000 1.596 9 N CA -0.411 52.570 53.050 -0.115 0.000 0.910 9 N CB 0.222 38.605 38.487 -0.172 0.000 1.336 9 N HN 0.161 nan 8.380 nan 0.000 0.497 10 K N 0.993 121.314 120.400 -0.132 0.000 2.382 10 K HA 0.130 4.450 4.320 0.000 0.000 0.275 10 K C 0.177 176.630 176.600 -0.246 0.000 1.009 10 K CA 0.319 56.437 56.287 -0.282 0.000 0.970 10 K CB 0.924 33.155 32.500 -0.448 0.000 0.934 10 K HN 0.244 nan 8.250 nan 0.000 0.479 11 M N 1.754 121.146 119.600 -0.347 0.000 2.777 11 M HA 0.383 4.863 4.480 0.000 0.000 0.307 11 M C -0.114 175.898 176.300 -0.479 0.000 1.228 11 M CA -0.540 54.623 55.300 -0.228 0.000 0.871 11 M CB 0.819 33.408 32.600 -0.019 0.000 1.721 11 M HN 0.421 nan 8.290 nan 0.000 0.487 12 F N 0.145 120.201 119.950 0.178 0.000 2.749 12 F HA 0.248 4.775 4.527 0.000 0.000 0.380 12 F C 0.569 176.416 175.800 0.077 0.000 1.365 12 F CA -0.248 57.837 58.000 0.141 0.000 1.186 12 F CB 0.472 39.567 39.000 0.160 0.000 1.080 12 F HN 0.510 nan 8.300 nan 0.000 0.513 13 E N -0.848 119.448 120.200 0.159 0.000 3.295 13 E HA -0.227 4.123 4.350 0.000 0.000 0.276 13 E C 0.012 176.662 176.600 0.082 0.000 1.444 13 E CA 1.126 57.571 56.400 0.075 0.000 1.960 13 E CB -1.157 28.529 29.700 -0.022 0.000 1.995 13 E HN 0.200 nan 8.360 nan 0.000 0.507 14 T N 1.112 115.629 114.554 -0.062 0.000 2.871 14 T HA 0.232 4.583 4.350 0.000 0.000 0.296 14 T C 0.961 175.558 174.700 -0.172 0.000 0.998 14 T CA 1.219 63.155 62.100 -0.274 0.000 1.162 14 T CB -0.521 67.997 68.868 -0.583 0.000 0.947 14 T HN 0.451 nan 8.240 nan 0.000 0.536 15 F N -0.040 119.989 119.950 0.131 0.000 2.544 15 F HA -0.310 4.217 4.527 0.000 0.000 0.389 15 F C 1.992 177.893 175.800 0.168 0.000 0.588 15 F CA 0.420 58.484 58.000 0.108 0.000 1.461 15 F CB -2.166 36.837 39.000 0.005 0.000 1.995 15 F HN 0.668 nan 8.300 nan 0.000 0.282 16 S N -0.941 114.987 115.700 0.381 0.000 2.555 16 S HA -0.067 4.403 4.470 0.000 0.000 0.230 16 S C 0.882 175.599 174.600 0.195 0.000 0.978 16 S CA 0.912 59.293 58.200 0.301 0.000 0.934 16 S CB -0.390 62.995 63.200 0.309 0.000 0.766 16 S HN 0.517 nan 8.310 nan 0.000 0.533 17 Y N 1.483 121.901 120.300 0.197 0.000 2.466 17 Y HA 0.490 5.040 4.550 0.000 0.000 0.272 17 Y C 0.828 176.822 175.900 0.157 0.000 1.169 17 Y CA -0.591 57.621 58.100 0.187 0.000 1.285 17 Y CB -0.108 38.443 38.460 0.151 0.000 1.078 17 Y HN 0.225 nan 8.280 nan 0.000 0.523 18 L N 0.979 122.352 121.223 0.250 0.000 2.400 18 L HA 0.389 4.730 4.340 0.000 0.000 0.264 18 L C -1.916 175.010 176.870 0.093 0.000 1.061 18 L CA -2.313 52.612 54.840 0.142 0.000 0.799 18 L CB 0.375 42.482 42.059 0.080 0.000 1.240 18 L HN -0.129 nan 8.230 nan 0.000 0.461 19 P HA 0.120 nan 4.420 nan 0.000 0.268 19 P C -2.525 174.788 177.300 0.021 0.000 1.208 19 P CA -0.897 62.219 63.100 0.028 0.000 0.777 19 P CB -0.640 31.064 31.700 0.006 0.000 0.875 20 P HA 0.060 nan 4.420 nan 0.000 0.266 20 P C -0.198 177.102 177.300 -0.001 0.000 1.195 20 P CA 0.315 63.434 63.100 0.031 0.000 0.768 20 P CB 0.242 31.960 31.700 0.029 0.000 0.838 21 L N 2.280 123.501 121.223 -0.004 0.000 2.410 21 L HA 0.162 4.502 4.340 0.000 0.000 0.273 21 L C 1.433 178.288 176.870 -0.025 0.000 1.152 21 L CA -0.368 54.440 54.840 -0.054 0.000 0.855 21 L CB 0.015 42.015 42.059 -0.098 0.000 1.129 21 L HN 0.477 nan 8.230 nan 0.000 0.463 22 T N -1.961 112.568 114.554 -0.042 0.000 2.766 22 T HA 0.029 4.379 4.350 0.000 0.000 0.295 22 T C 0.844 175.535 174.700 -0.015 0.000 1.024 22 T CA -0.744 61.341 62.100 -0.025 0.000 1.018 22 T CB 1.017 69.866 68.868 -0.032 0.000 1.002 22 T HN 0.500 nan 8.240 nan 0.000 0.532 23 D N -0.057 120.341 120.400 -0.004 0.000 2.149 23 D HA -0.113 4.527 4.640 0.000 0.000 0.198 23 D C 1.857 178.159 176.300 0.003 0.000 0.990 23 D CA 1.408 55.413 54.000 0.008 0.000 0.839 23 D CB -0.219 40.585 40.800 0.006 0.000 0.948 23 D HN 0.881 nan 8.370 nan 0.000 0.460 24 E N 0.324 120.517 120.200 -0.011 0.000 2.106 24 E HA -0.179 4.172 4.350 0.000 0.000 0.192 24 E C 1.917 178.497 176.600 -0.033 0.000 0.984 24 E CA 0.770 57.160 56.400 -0.017 0.000 0.806 24 E CB 0.155 29.842 29.700 -0.022 0.000 0.750 24 E HN 0.304 nan 8.360 nan 0.000 0.458 25 Q N 0.106 119.871 119.800 -0.059 0.000 2.083 25 Q HA -0.110 4.231 4.340 0.000 0.000 0.198 25 Q C 2.304 178.239 176.000 -0.108 0.000 0.969 25 Q CA 1.286 57.021 55.803 -0.113 0.000 0.838 25 Q CB -0.002 28.638 28.738 -0.164 0.000 0.900 25 Q HN 0.368 nan 8.270 nan 0.000 0.436 26 I N 0.704 121.249 120.570 -0.042 0.000 2.163 26 I HA -0.313 3.857 4.170 0.000 0.000 0.243 26 I C 2.403 178.581 176.117 0.101 0.000 1.085 26 I CA 1.106 62.444 61.300 0.063 0.000 1.347 26 I CB -0.402 37.688 38.000 0.149 0.000 1.044 26 I HN 0.176 nan 8.210 nan 0.000 0.408 27 A N 0.598 123.455 122.820 0.061 0.000 1.940 27 A HA -0.180 4.140 4.320 0.000 0.000 0.219 27 A C 2.514 180.136 177.584 0.063 0.000 1.176 27 A CA 1.902 53.977 52.037 0.064 0.000 0.631 27 A CB -0.798 18.226 19.000 0.038 0.000 0.814 27 A HN 0.457 nan 8.150 nan 0.000 0.446 28 A N -1.210 121.627 122.820 0.028 0.000 1.930 28 A HA -0.143 4.177 4.320 0.000 0.000 0.217 28 A C 2.112 179.738 177.584 0.071 0.000 1.175 28 A CA 1.542 53.593 52.037 0.023 0.000 0.627 28 A CB -0.407 18.572 19.000 -0.035 0.000 0.815 28 A HN 0.483 nan 8.150 nan 0.000 0.443 29 Q N -0.125 119.715 119.800 0.067 0.000 2.084 29 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 29 Q C 2.343 178.531 176.000 0.314 0.000 0.978 29 Q CA 1.607 57.524 55.803 0.190 0.000 0.844 29 Q CB -0.927 27.903 28.738 0.154 0.000 0.898 29 Q HN 0.483 nan 8.270 nan 0.000 0.426 30 V N 2.143 122.208 119.914 0.252 0.000 2.287 30 V HA -0.258 3.862 4.120 0.000 0.000 0.248 30 V C 1.839 178.032 176.094 0.167 0.000 1.053 30 V CA 2.076 64.501 62.300 0.208 0.000 1.027 30 V CB -0.654 31.262 31.823 0.155 0.000 0.646 30 V HN 0.267 nan 8.190 nan 0.000 0.447 31 D N -0.962 119.521 120.400 0.139 0.000 2.133 31 D HA -0.235 4.405 4.640 0.000 0.000 0.195 31 D C 1.970 178.346 176.300 0.128 0.000 0.997 31 D CA 1.712 55.775 54.000 0.106 0.000 0.840 31 D CB -0.359 40.492 40.800 0.086 0.000 0.947 31 D HN 0.553 nan 8.370 nan 0.000 0.452 32 Y N 1.346 121.675 120.300 0.048 0.000 2.165 32 Y HA -0.188 4.362 4.550 0.000 0.000 0.286 32 Y C 2.293 178.202 175.900 0.015 0.000 1.155 32 Y CA 1.031 59.156 58.100 0.041 0.000 1.164 32 Y CB -0.474 38.061 38.460 0.125 0.000 0.978 32 Y HN -0.069 nan 8.280 nan 0.000 0.513 33 I N -1.484 119.184 120.570 0.163 0.000 2.179 33 I HA -0.323 3.847 4.170 0.000 0.000 0.242 33 I C 2.278 178.348 176.117 -0.077 0.000 1.088 33 I CA 1.350 62.736 61.300 0.143 0.000 1.357 33 I CB -0.601 37.556 38.000 0.260 0.000 1.051 33 I HN 0.024 nan 8.210 nan 0.000 0.409 34 V N 0.872 120.767 119.914 -0.031 0.000 2.358 34 V HA -0.268 3.852 4.120 0.000 0.000 0.246 34 V C 2.663 178.664 176.094 -0.155 0.000 1.047 34 V CA 1.932 64.197 62.300 -0.059 0.000 1.035 34 V CB -0.902 30.919 31.823 -0.003 0.000 0.658 34 V HN 0.501 nan 8.190 nan 0.000 0.452 35 A N -0.012 122.696 122.820 -0.186 0.000 2.019 35 A HA -0.197 4.123 4.320 0.000 0.000 0.219 35 A C 1.931 179.276 177.584 -0.398 0.000 1.164 35 A CA 1.803 53.705 52.037 -0.225 0.000 0.644 35 A CB -0.495 18.407 19.000 -0.163 0.000 0.805 35 A HN 0.619 nan 8.150 nan 0.000 0.449 36 N N -1.023 117.260 118.700 -0.694 0.000 2.336 36 N HA 0.104 4.844 4.740 0.000 0.000 0.189 36 N C 1.050 176.031 175.510 -0.881 0.000 1.113 36 N CA 0.888 53.297 53.050 -1.068 0.000 0.858 36 N CB 0.370 37.524 38.487 -2.222 0.000 0.970 36 N HN 0.598 nan 8.380 nan 0.000 0.471 37 G N 0.694 109.204 108.800 -0.484 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 -0.281 174.598 174.900 -0.035 0.000 1.008 37 G CA -0.173 44.803 45.100 -0.205 0.000 0.724 37 G HN 0.202 nan 8.290 nan 0.000 0.514 38 W N -0.481 120.815 121.300 -0.007 0.000 2.283 38 W HA 0.670 5.330 4.660 0.000 0.000 0.341 38 W C 0.740 177.280 176.519 0.035 0.000 1.206 38 W CA -1.696 55.660 57.345 0.019 0.000 1.294 38 W CB 0.238 29.690 29.460 -0.014 0.000 1.154 38 W HN 0.055 nan 8.180 nan 0.000 0.613 39 I N 4.840 125.603 120.570 0.322 0.000 2.301 39 I HA 0.121 4.291 4.170 0.000 0.000 0.292 39 I C -1.828 174.347 176.117 0.097 0.000 1.046 39 I CA -1.845 59.566 61.300 0.184 0.000 1.282 39 I CB 0.524 38.642 38.000 0.197 0.000 1.409 39 I HN -0.159 nan 8.210 nan 0.000 0.484 40 P HA 0.150 nan 4.420 nan 0.000 0.275 40 P C -0.772 176.514 177.300 -0.023 0.000 1.228 40 P CA -0.392 62.708 63.100 0.001 0.000 0.786 40 P CB 1.237 32.959 31.700 0.037 0.000 0.927 41 C N 3.456 122.724 119.300 -0.053 0.000 3.170 41 C HA 0.638 5.098 4.460 0.000 0.000 0.319 41 C C -1.396 173.616 174.990 0.036 0.000 1.260 41 C CA -0.539 58.498 59.018 0.031 0.000 1.374 41 C CB 0.555 28.373 27.740 0.130 0.000 1.739 41 C HN 0.472 nan 8.230 nan 0.000 0.479 42 L N 3.479 124.799 121.223 0.162 0.000 2.334 42 L HA 0.691 5.031 4.340 0.000 0.000 0.276 42 L C -0.281 176.771 176.870 0.303 0.000 1.014 42 L CA -0.073 54.874 54.840 0.179 0.000 0.815 42 L CB 1.720 43.882 42.059 0.171 0.000 1.268 42 L HN 0.679 nan 8.230 nan 0.000 0.428 43 E N 2.502 122.876 120.200 0.289 0.000 2.317 43 E HA 0.593 4.943 4.350 0.000 0.000 0.270 43 E C -1.583 175.335 176.600 0.530 0.000 0.885 43 E CA -0.667 55.965 56.400 0.387 0.000 0.760 43 E CB 2.851 32.730 29.700 0.300 0.000 1.227 43 E HN 0.373 nan 8.360 nan 0.000 0.434 44 F N -0.629 119.466 119.950 0.242 0.000 2.599 44 F HA 0.896 5.423 4.527 0.000 0.000 0.311 44 F C -1.342 174.275 175.800 -0.305 0.000 1.076 44 F CA -1.176 56.820 58.000 -0.006 0.000 0.937 44 F CB 1.501 40.413 39.000 -0.146 0.000 1.282 44 F HN 0.439 nan 8.300 nan 0.000 0.460 45 A N 1.027 123.495 122.820 -0.587 0.000 2.359 45 A HA 0.576 4.897 4.320 0.000 0.000 0.303 45 A C 0.086 177.477 177.584 -0.322 0.000 1.066 45 A CA -0.101 51.458 52.037 -0.796 0.000 0.730 45 A CB 1.154 19.127 19.000 -1.712 0.000 1.211 45 A HN 1.140 nan 8.150 nan 0.000 0.439 46 T N -1.372 113.061 114.554 -0.203 0.000 3.069 46 T HA 0.258 4.608 4.350 0.000 0.000 0.252 46 T C 0.192 174.877 174.700 -0.025 0.000 1.053 46 T CA 0.787 62.854 62.100 -0.056 0.000 0.964 46 T CB -0.019 68.862 68.868 0.022 0.000 1.005 46 T HN 0.462 nan 8.240 nan 0.000 0.532 47 D N 0.409 120.782 120.400 -0.046 0.000 3.443 47 D HA 0.271 4.911 4.640 0.000 0.000 0.199 47 D C -0.510 175.830 176.300 0.066 0.000 1.137 47 D CA -0.567 53.447 54.000 0.024 0.000 1.258 47 D CB -0.127 40.692 40.800 0.032 0.000 1.001 47 D HN 0.228 nan 8.370 nan 0.000 0.320 48 H N -0.419 118.624 119.070 -0.045 0.000 2.975 48 H HA 0.376 4.932 4.556 0.000 0.000 0.303 48 H C 1.070 176.284 175.328 -0.190 0.000 1.023 48 H CA 0.347 56.363 56.048 -0.054 0.000 1.473 48 H CB 0.889 30.593 29.762 -0.097 0.000 1.498 48 H HN 0.345 nan 8.280 nan 0.000 0.549 49 G N 4.410 112.729 108.800 -0.801 0.000 3.181 49 G HA2 0.082 4.042 3.960 0.000 0.000 0.219 49 G HA3 0.082 4.042 3.960 0.000 0.000 0.219 49 G C -0.581 173.691 174.900 -1.047 0.000 1.182 49 G CA -0.082 44.259 45.100 -1.265 0.000 0.791 49 G HN 0.344 nan 8.290 nan 0.000 0.537 50 F N -1.544 118.255 119.950 -0.252 0.000 2.603 50 F HA 0.501 5.028 4.527 0.000 0.000 0.317 50 F C 0.190 176.207 175.800 0.362 0.000 1.066 50 F CA -1.447 56.534 58.000 -0.032 0.000 0.941 50 F CB 1.363 40.251 39.000 -0.186 0.000 1.291 50 F HN -0.279 nan 8.300 nan 0.000 0.472 51 V N 2.430 122.596 119.914 0.421 0.000 2.763 51 V HA 0.123 4.243 4.120 0.000 0.000 0.306 51 V C -0.645 175.744 176.094 0.490 0.000 1.059 51 V CA 0.457 62.944 62.300 0.312 0.000 1.138 51 V CB 0.175 32.010 31.823 0.019 0.000 0.940 51 V HN 0.735 nan 8.190 nan 0.000 0.489 52 Y N 2.991 123.440 120.300 0.248 0.000 2.764 52 Y HA 0.773 5.323 4.550 0.000 0.000 0.331 52 Y C -0.713 175.307 175.900 0.201 0.000 1.280 52 Y CA -1.949 56.264 58.100 0.190 0.000 1.065 52 Y CB 1.477 39.975 38.460 0.064 0.000 1.319 52 Y HN 0.345 nan 8.280 nan 0.000 0.453 53 R N 1.130 121.750 120.500 0.200 0.000 2.467 53 R HA 0.250 4.590 4.340 0.000 0.000 0.299 53 R C -0.193 176.178 176.300 0.118 0.000 1.120 53 R CA -0.386 55.776 56.100 0.105 0.000 0.940 53 R CB 1.711 32.083 30.300 0.120 0.000 1.161 53 R HN 0.985 nan 8.270 nan 0.000 0.506 54 E N 0.894 121.119 120.200 0.042 0.000 2.228 54 E HA 0.008 4.358 4.350 0.000 0.000 0.197 54 E C 0.475 176.953 176.600 -0.204 0.000 0.909 54 E CA 0.514 56.853 56.400 -0.100 0.000 0.911 54 E CB 0.381 29.951 29.700 -0.218 0.000 0.887 54 E HN 0.659 nan 8.360 nan 0.000 0.481 55 H N -1.314 117.846 119.070 0.151 0.000 2.562 55 H HA 0.300 4.857 4.556 0.000 0.000 0.267 55 H C 0.238 175.571 175.328 0.009 0.000 0.959 55 H CA 0.678 56.780 56.048 0.090 0.000 1.204 55 H CB 0.573 30.406 29.762 0.117 0.000 1.430 55 H HN 0.032 nan 8.280 nan 0.000 0.545 56 H N -0.939 118.038 119.070 -0.155 0.000 3.037 56 H HA 0.179 4.735 4.556 0.000 0.000 0.336 56 H C -0.527 174.667 175.328 -0.222 0.000 1.323 56 H CA -0.500 55.313 56.048 -0.392 0.000 1.159 56 H CB 1.521 30.692 29.762 -0.984 0.000 1.882 56 H HN 0.075 nan 8.280 nan 0.000 0.535 57 N N 0.533 118.915 118.700 -0.530 0.000 2.143 57 N HA 0.001 4.741 4.740 0.000 0.000 0.222 57 N C -0.117 175.275 175.510 -0.197 0.000 1.264 57 N CA 0.182 53.076 53.050 -0.261 0.000 0.897 57 N CB 1.017 39.361 38.487 -0.239 0.000 1.092 57 N HN 0.515 nan 8.380 nan 0.000 0.516 58 S N 1.317 116.911 115.700 -0.176 0.000 2.600 58 S HA 0.395 4.865 4.470 0.000 0.000 0.265 58 S C -2.641 171.938 174.600 -0.034 0.000 1.325 58 S CA -0.968 57.197 58.200 -0.058 0.000 1.002 58 S CB 0.557 63.790 63.200 0.055 0.000 0.921 58 S HN -0.068 nan 8.310 nan 0.000 0.554 59 P HA 0.231 nan 4.420 nan 0.000 0.261 59 P C 1.033 178.320 177.300 -0.022 0.000 1.183 59 P CA 1.417 64.499 63.100 -0.031 0.000 0.761 59 P CB -0.086 31.614 31.700 0.001 0.000 0.785 60 G N 1.763 110.521 108.800 -0.070 0.000 2.179 60 G HA2 -0.297 3.664 3.960 0.000 0.000 0.260 60 G HA3 -0.297 3.664 3.960 0.000 0.000 0.260 60 G C -0.225 174.629 174.900 -0.077 0.000 0.977 60 G CA -0.205 44.892 45.100 -0.004 0.000 0.641 60 G HN 0.574 nan 8.290 nan 0.000 0.533 61 Y N 0.726 120.830 120.300 -0.327 0.000 2.326 61 Y HA 0.660 5.211 4.550 0.000 0.000 0.337 61 Y C -0.362 175.169 175.900 -0.615 0.000 1.023 61 Y CA -1.089 56.844 58.100 -0.279 0.000 1.143 61 Y CB 0.688 39.094 38.460 -0.091 0.000 1.183 61 Y HN 0.156 nan 8.280 nan 0.000 0.485 62 Y N 3.462 123.343 120.300 -0.700 0.000 2.513 62 Y HA 0.287 4.837 4.550 0.000 0.000 0.340 62 Y C -0.454 175.041 175.900 -0.674 0.000 1.055 62 Y CA -1.405 56.422 58.100 -0.456 0.000 1.020 62 Y CB 1.487 39.800 38.460 -0.245 0.000 1.301 62 Y HN 0.540 nan 8.280 nan 0.000 0.453 63 D N 0.545 120.721 120.400 -0.373 0.000 2.348 63 D HA 0.405 5.045 4.640 0.000 0.000 0.249 63 D C 0.937 176.997 176.300 -0.399 0.000 1.110 63 D CA 0.861 54.579 54.000 -0.470 0.000 0.967 63 D CB 1.628 41.977 40.800 -0.751 0.000 1.139 63 D HN 0.900 nan 8.370 nan 0.000 0.466 64 G N 0.711 109.449 108.800 -0.103 0.000 2.159 64 G HA2 -0.350 3.610 3.960 0.000 0.000 0.256 64 G HA3 -0.350 3.610 3.960 0.000 0.000 0.256 64 G C 1.106 176.111 174.900 0.175 0.000 0.977 64 G CA 0.399 45.648 45.100 0.248 0.000 0.652 64 G HN 0.497 nan 8.290 nan 0.000 0.531 65 R N -1.274 119.208 120.500 -0.030 0.000 2.075 65 R HA 0.114 4.454 4.340 0.000 0.000 0.226 65 R C 0.513 176.701 176.300 -0.187 0.000 1.114 65 R CA 0.830 56.814 56.100 -0.193 0.000 0.972 65 R CB -0.011 30.076 30.300 -0.356 0.000 0.869 65 R HN 0.421 nan 8.270 nan 0.000 0.437 66 Y N -0.289 120.043 120.300 0.053 0.000 2.335 66 Y HA 0.030 4.580 4.550 0.000 0.000 0.331 66 Y C 0.233 176.313 175.900 0.299 0.000 1.094 66 Y CA -0.605 57.547 58.100 0.087 0.000 1.253 66 Y CB 0.417 38.913 38.460 0.059 0.000 1.203 66 Y HN -0.043 nan 8.280 nan 0.000 0.508 67 W N 0.648 122.009 121.300 0.102 0.000 2.594 67 W HA 0.442 5.102 4.660 0.000 0.000 0.365 67 W C -0.277 176.166 176.519 -0.127 0.000 1.196 67 W CA -1.542 55.778 57.345 -0.041 0.000 1.258 67 W CB 0.497 29.916 29.460 -0.069 0.000 1.405 67 W HN 0.188 nan 8.180 nan 0.000 0.640 68 T N 2.647 117.088 114.554 -0.188 0.000 2.794 68 T HA 0.227 4.577 4.350 0.000 0.000 0.296 68 T C 0.217 174.761 174.700 -0.259 0.000 0.949 68 T CA -0.451 61.398 62.100 -0.420 0.000 1.101 68 T CB 0.261 68.544 68.868 -0.975 0.000 0.905 68 T HN 0.248 nan 8.240 nan 0.000 0.516 69 M N 4.636 124.238 119.600 0.003 0.000 2.219 69 M HA 0.168 4.648 4.480 0.000 0.000 0.353 69 M C -0.369 176.159 176.300 0.379 0.000 1.304 69 M CA -0.427 54.987 55.300 0.190 0.000 1.115 69 M CB 0.483 33.165 32.600 0.137 0.000 1.664 69 M HN 0.724 nan 8.290 nan 0.000 0.459 70 W N 8.920 130.411 121.300 0.319 0.000 2.416 70 W HA 0.198 4.859 4.660 0.000 0.000 0.318 70 W C -0.176 176.452 176.519 0.181 0.000 1.150 70 W CA -0.169 57.368 57.345 0.320 0.000 1.392 70 W CB 0.404 30.018 29.460 0.257 0.000 1.311 70 W HN 0.933 nan 8.180 nan 0.000 0.436 71 K N 1.859 122.059 120.400 -0.333 0.000 2.075 71 K HA -0.304 4.016 4.320 0.000 0.000 0.144 71 K C -0.429 176.133 176.600 -0.063 0.000 1.038 71 K CA 1.454 57.557 56.287 -0.307 0.000 0.321 71 K CB -1.405 30.824 32.500 -0.453 0.000 0.709 71 K HN 0.526 nan 8.250 nan 0.000 0.762 72 L N 1.033 122.245 121.223 -0.019 0.000 2.376 72 L HA 0.468 4.808 4.340 0.000 0.000 0.258 72 L C -2.484 174.369 176.870 -0.027 0.000 1.013 72 L CA -2.243 52.615 54.840 0.030 0.000 0.822 72 L CB 1.970 44.081 42.059 0.087 0.000 1.388 72 L HN 0.322 nan 8.230 nan 0.000 0.413 73 P HA 0.101 nan 4.420 nan 0.000 0.266 73 P C -0.653 176.323 177.300 -0.541 0.000 1.195 73 P CA 0.175 63.063 63.100 -0.353 0.000 0.768 73 P CB 0.319 31.623 31.700 -0.659 0.000 0.838 74 M N 2.578 122.002 119.600 -0.294 0.000 3.422 74 M HA 0.200 4.680 4.480 0.000 0.000 0.248 74 M C -0.446 175.789 176.300 -0.109 0.000 1.433 74 M CA -0.144 55.079 55.300 -0.128 0.000 1.592 74 M CB -0.974 31.622 32.600 -0.007 0.000 1.078 74 M HN 0.158 nan 8.290 nan 0.000 0.578 75 F N 1.134 121.141 119.950 0.095 0.000 2.608 75 F HA 0.261 4.788 4.527 0.000 0.000 0.380 75 F C 1.615 177.455 175.800 0.066 0.000 1.083 75 F CA 1.233 59.282 58.000 0.082 0.000 1.266 75 F CB -0.062 38.975 39.000 0.062 0.000 1.076 75 F HN 0.801 nan 8.300 nan 0.000 0.574 76 G N 0.931 109.882 108.800 0.251 0.000 2.205 76 G HA2 -0.342 3.618 3.960 0.000 0.000 0.261 76 G HA3 -0.342 3.618 3.960 0.000 0.000 0.261 76 G C 0.317 175.281 174.900 0.106 0.000 0.980 76 G CA -0.171 45.021 45.100 0.154 0.000 0.632 76 G HN 0.964 nan 8.290 nan 0.000 0.533 77 C N 1.370 120.730 119.300 0.101 0.000 2.629 77 C HA 0.701 5.161 4.460 0.000 0.000 0.410 77 C C 1.612 176.638 174.990 0.059 0.000 1.339 77 C CA 0.183 59.245 59.018 0.072 0.000 1.810 77 C CB -0.281 27.498 27.740 0.065 0.000 2.549 77 C HN 0.488 nan 8.230 nan 0.000 0.589 78 R N 2.267 122.795 120.500 0.045 0.000 2.596 78 R HA 0.217 4.557 4.340 0.000 0.000 0.369 78 R C -0.644 175.673 176.300 0.028 0.000 1.042 78 R CA -0.174 55.943 56.100 0.029 0.000 1.120 78 R CB 0.138 30.450 30.300 0.020 0.000 1.353 78 R HN 0.700 nan 8.270 nan 0.000 0.564 79 D N 1.004 121.426 120.400 0.037 0.000 2.441 79 D HA 0.163 4.803 4.640 0.000 0.000 0.231 79 D C -1.660 174.665 176.300 0.042 0.000 1.073 79 D CA -2.416 51.605 54.000 0.036 0.000 0.850 79 D CB 1.808 42.630 40.800 0.036 0.000 1.062 79 D HN -0.124 nan 8.370 nan 0.000 0.524 80 P HA -0.174 nan 4.420 nan 0.000 0.216 80 P C 1.687 179.016 177.300 0.048 0.000 1.150 80 P CA 0.915 64.045 63.100 0.050 0.000 0.843 80 P CB 0.256 31.985 31.700 0.047 0.000 0.787 81 M N -0.552 119.073 119.600 0.040 0.000 2.117 81 M HA -0.138 4.342 4.480 0.000 0.000 0.262 81 M C 2.336 178.662 176.300 0.042 0.000 1.065 81 M CA 1.579 56.902 55.300 0.037 0.000 1.114 81 M CB -1.776 30.843 32.600 0.031 0.000 1.361 81 M HN 0.065 nan 8.290 nan 0.000 0.408 82 Q N -0.260 119.568 119.800 0.046 0.000 2.096 82 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 82 Q C 2.143 178.180 176.000 0.062 0.000 0.982 82 Q CA 1.683 57.519 55.803 0.054 0.000 0.850 82 Q CB 0.000 28.771 28.738 0.055 0.000 0.901 82 Q HN 0.344 nan 8.270 nan 0.000 0.422 83 V N 0.797 120.748 119.914 0.061 0.000 2.261 83 V HA -0.293 3.827 4.120 0.000 0.000 0.246 83 V C 2.226 178.351 176.094 0.052 0.000 1.047 83 V CA 1.675 64.013 62.300 0.063 0.000 1.015 83 V CB -0.606 31.257 31.823 0.066 0.000 0.642 83 V HN 0.366 nan 8.190 nan 0.000 0.446 84 L N -0.580 120.673 121.223 0.049 0.000 2.042 84 L HA -0.205 4.135 4.340 0.000 0.000 0.210 84 L C 2.798 179.682 176.870 0.023 0.000 1.076 84 L CA 1.732 56.594 54.840 0.038 0.000 0.749 84 L CB -0.626 41.456 42.059 0.039 0.000 0.893 84 L HN 0.221 nan 8.230 nan 0.000 0.432 85 R N -0.446 120.074 120.500 0.032 0.000 2.096 85 R HA -0.144 4.196 4.340 0.000 0.000 0.235 85 R C 2.202 178.525 176.300 0.038 0.000 1.127 85 R CA 0.990 57.109 56.100 0.032 0.000 0.968 85 R CB -0.177 30.149 30.300 0.044 0.000 0.861 85 R HN 0.337 nan 8.270 nan 0.000 0.440 86 E N 0.680 120.917 120.200 0.063 0.000 2.152 86 E HA -0.106 4.244 4.350 0.000 0.000 0.192 86 E C 2.005 178.562 176.600 -0.072 0.000 0.983 86 E CA 0.800 57.257 56.400 0.095 0.000 0.818 86 E CB -0.095 29.719 29.700 0.190 0.000 0.758 86 E HN 0.368 nan 8.360 nan 0.000 0.467 87 I N 0.395 120.923 120.570 -0.070 0.000 2.208 87 I HA -0.260 3.910 4.170 0.000 0.000 0.245 87 I C 2.330 178.347 176.117 -0.168 0.000 1.097 87 I CA 0.802 62.023 61.300 -0.132 0.000 1.363 87 I CB -0.272 37.693 38.000 -0.057 0.000 1.051 87 I HN -0.058 nan 8.210 nan 0.000 0.413 88 V N 0.894 120.746 119.914 -0.104 0.000 2.358 88 V HA -0.263 3.857 4.120 0.000 0.000 0.246 88 V C 2.705 178.713 176.094 -0.142 0.000 1.047 88 V CA 1.927 64.168 62.300 -0.099 0.000 1.035 88 V CB -0.984 30.811 31.823 -0.046 0.000 0.658 88 V HN 0.488 nan 8.190 nan 0.000 0.452 89 A N -0.928 121.819 122.820 -0.122 0.000 1.877 89 A HA -0.295 4.025 4.320 0.000 0.000 0.216 89 A C 2.442 179.781 177.584 -0.409 0.000 1.186 89 A CA 2.161 54.140 52.037 -0.097 0.000 0.620 89 A CB -1.232 17.849 19.000 0.135 0.000 0.822 89 A HN 0.608 nan 8.150 nan 0.000 0.443 90 C N -0.038 118.726 119.300 -0.894 0.000 2.436 90 C HA -0.115 4.345 4.460 0.000 0.000 0.277 90 C C 3.201 177.756 174.990 -0.725 0.000 1.241 90 C CA 2.363 60.428 59.018 -1.588 0.000 1.721 90 C CB -1.472 25.262 27.740 -1.677 0.000 2.043 90 C HN 0.742 nan 8.230 nan 0.000 0.472 91 T N -1.290 113.003 114.554 -0.435 0.000 2.881 91 T HA -0.192 4.158 4.350 0.000 0.000 0.270 91 T C 1.871 176.445 174.700 -0.209 0.000 1.068 91 T CA 1.770 63.719 62.100 -0.251 0.000 1.131 91 T CB -0.501 68.264 68.868 -0.172 0.000 0.871 91 T HN 0.730 nan 8.240 nan 0.000 0.479 92 K N 1.198 121.465 120.400 -0.222 0.000 2.103 92 K HA 0.192 4.513 4.320 0.000 0.000 0.204 92 K C 2.565 179.037 176.600 -0.214 0.000 1.052 92 K CA 0.914 57.098 56.287 -0.172 0.000 0.945 92 K CB -0.427 31.998 32.500 -0.125 0.000 0.722 92 K HN 0.403 nan 8.250 nan 0.000 0.443 93 A N 0.106 122.752 122.820 -0.290 0.000 1.970 93 A HA 0.024 4.344 4.320 0.000 0.000 0.216 93 A C 0.511 177.625 177.584 -0.783 0.000 1.170 93 A CA 0.744 52.513 52.037 -0.447 0.000 0.645 93 A CB -0.010 18.808 19.000 -0.303 0.000 0.816 93 A HN 0.267 nan 8.150 nan 0.000 0.447 94 F N -0.363 119.431 119.950 -0.261 0.000 2.523 94 F HA 0.304 4.831 4.527 0.000 0.000 0.322 94 F C -1.733 173.952 175.800 -0.193 0.000 1.361 94 F CA -1.701 56.162 58.000 -0.228 0.000 1.151 94 F CB 1.548 40.338 39.000 -0.351 0.000 1.391 94 F HN 0.083 nan 8.300 nan 0.000 0.566 95 P HA -0.125 nan 4.420 nan 0.000 0.226 95 P C 0.598 177.855 177.300 -0.071 0.000 1.153 95 P CA 1.313 64.367 63.100 -0.077 0.000 0.777 95 P CB 0.507 32.156 31.700 -0.085 0.000 0.794 96 D N -0.687 119.688 120.400 -0.042 0.000 2.363 96 D HA 0.225 4.865 4.640 0.000 0.000 0.214 96 D C 0.500 176.716 176.300 -0.140 0.000 1.093 96 D CA -0.033 53.917 54.000 -0.082 0.000 0.837 96 D CB 0.768 41.541 40.800 -0.045 0.000 0.948 96 D HN 0.098 nan 8.370 nan 0.000 0.507 97 A N 0.144 122.904 122.820 -0.100 0.000 2.282 97 A HA 0.455 4.775 4.320 0.000 0.000 0.319 97 A C -0.757 176.669 177.584 -0.263 0.000 1.121 97 A CA -0.450 51.506 52.037 -0.136 0.000 0.836 97 A CB 0.411 19.428 19.000 0.028 0.000 1.146 97 A HN 0.039 nan 8.150 nan 0.000 0.494 98 Y N 0.352 120.491 120.300 -0.268 0.000 2.526 98 Y HA 0.373 4.924 4.550 0.000 0.000 0.330 98 Y C 0.320 176.119 175.900 -0.169 0.000 1.156 98 Y CA 0.538 58.449 58.100 -0.315 0.000 1.419 98 Y CB 0.667 38.772 38.460 -0.592 0.000 1.250 98 Y HN 0.295 nan 8.280 nan 0.000 0.540 99 V N 4.900 124.901 119.914 0.145 0.000 2.709 99 V HA 0.603 4.723 4.120 0.000 0.000 0.308 99 V C -0.589 175.642 176.094 0.228 0.000 1.062 99 V CA -1.176 61.244 62.300 0.199 0.000 0.901 99 V CB 1.993 33.835 31.823 0.032 0.000 1.003 99 V HN 0.800 nan 8.190 nan 0.000 0.425 100 R N 3.648 124.295 120.500 0.245 0.000 2.744 100 R HA 0.836 5.176 4.340 0.000 0.000 0.279 100 R C -1.805 174.419 176.300 -0.127 0.000 0.977 100 R CA -0.886 55.221 56.100 0.012 0.000 0.906 100 R CB 2.252 32.516 30.300 -0.060 0.000 1.197 100 R HN 0.544 nan 8.270 nan 0.000 0.463 101 L N 3.412 124.413 121.223 -0.370 0.000 2.282 101 L HA 0.517 4.857 4.340 0.000 0.000 0.288 101 L C -0.642 175.960 176.870 -0.447 0.000 1.033 101 L CA -0.401 54.194 54.840 -0.409 0.000 0.807 101 L CB 1.683 43.412 42.059 -0.549 0.000 1.209 101 L HN 0.657 nan 8.230 nan 0.000 0.423 102 V N 2.205 121.924 119.914 -0.325 0.000 3.126 102 V HA 1.071 5.191 4.120 0.000 0.000 0.314 102 V C -0.540 175.296 176.094 -0.429 0.000 1.138 102 V CA -0.268 61.791 62.300 -0.403 0.000 1.034 102 V CB 1.399 32.929 31.823 -0.488 0.000 1.075 102 V HN 1.124 nan 8.190 nan 0.000 0.442 103 A N 1.307 123.808 122.820 -0.532 0.000 2.486 103 A HA 0.915 5.236 4.320 0.000 0.000 0.300 103 A C -1.503 175.713 177.584 -0.614 0.000 1.048 103 A CA -0.425 51.364 52.037 -0.412 0.000 0.696 103 A CB 1.464 20.426 19.000 -0.062 0.000 1.278 103 A HN 0.818 nan 8.150 nan 0.000 0.405 104 F N 0.873 120.788 119.950 -0.059 0.000 2.492 104 F HA 0.533 5.060 4.527 0.000 0.000 0.327 104 F C 0.140 175.896 175.800 -0.074 0.000 1.079 104 F CA -0.572 57.375 58.000 -0.087 0.000 0.967 104 F CB 1.934 40.927 39.000 -0.013 0.000 1.169 104 F HN 0.551 nan 8.300 nan 0.000 0.472 105 D N 1.617 122.051 120.400 0.057 0.000 2.303 105 D HA 0.127 4.767 4.640 0.000 0.000 0.236 105 D C 0.518 176.907 176.300 0.148 0.000 1.068 105 D CA -0.437 53.615 54.000 0.086 0.000 0.830 105 D CB 0.806 41.550 40.800 -0.094 0.000 1.109 105 D HN 0.542 nan 8.370 nan 0.000 0.496 106 N N 3.388 122.198 118.700 0.185 0.000 2.422 106 N HA -0.123 4.617 4.740 0.000 0.000 0.181 106 N C 0.817 176.382 175.510 0.092 0.000 1.080 106 N CA 0.541 53.669 53.050 0.131 0.000 0.893 106 N CB 0.189 38.763 38.487 0.144 0.000 0.973 106 N HN 0.347 nan 8.380 nan 0.000 0.456 107 Q N 1.249 121.112 119.800 0.105 0.000 2.033 107 Q HA 0.073 4.413 4.340 0.000 0.000 0.196 107 Q C 1.405 177.441 176.000 0.059 0.000 0.970 107 Q CA 1.298 57.149 55.803 0.080 0.000 0.828 107 Q CB -0.186 28.610 28.738 0.097 0.000 0.895 107 Q HN 0.465 nan 8.270 nan 0.000 0.440 108 K N 0.757 121.192 120.400 0.059 0.000 2.418 108 K HA -0.007 4.314 4.320 0.000 0.000 0.195 108 K C 0.143 176.759 176.600 0.027 0.000 1.035 108 K CA -0.067 56.241 56.287 0.035 0.000 1.003 108 K CB 0.149 32.663 32.500 0.024 0.000 0.793 108 K HN 0.183 nan 8.250 nan 0.000 0.494 109 Q N 0.935 120.757 119.800 0.037 0.000 2.439 109 Q HA -0.206 4.134 4.340 0.000 0.000 0.361 109 Q C -1.566 174.451 176.000 0.028 0.000 1.408 109 Q CA 0.183 56.003 55.803 0.028 0.000 1.052 109 Q CB -0.892 27.851 28.738 0.009 0.000 1.233 109 Q HN 0.129 nan 8.270 nan 0.000 0.347 110 V N 1.327 121.274 119.914 0.055 0.000 3.147 110 V HA 0.299 4.420 4.120 0.000 0.000 0.299 110 V C -1.112 175.054 176.094 0.120 0.000 1.302 110 V CA -0.563 61.775 62.300 0.062 0.000 1.015 110 V CB 2.194 34.015 31.823 -0.003 0.000 1.086 110 V HN 0.515 nan 8.190 nan 0.000 0.437 111 Q N 2.674 122.563 119.800 0.149 0.000 2.311 111 Q HA 0.268 4.608 4.340 0.000 0.000 0.272 111 Q C 0.043 175.918 176.000 -0.209 0.000 1.012 111 Q CA 0.455 56.243 55.803 -0.025 0.000 0.891 111 Q CB 1.080 29.775 28.738 -0.073 0.000 1.201 111 Q HN 0.760 nan 8.270 nan 0.000 0.391 112 I N 4.200 124.543 120.570 -0.379 0.000 4.181 112 I HA 0.171 4.341 4.170 0.000 0.000 0.331 112 I C -0.469 175.391 176.117 -0.428 0.000 1.312 112 I CA 0.105 61.099 61.300 -0.510 0.000 1.146 112 I CB 0.667 38.067 38.000 -0.999 0.000 1.074 112 I HN 0.798 nan 8.210 nan 0.000 0.402 113 M N -1.422 117.982 119.600 -0.327 0.000 2.833 113 M HA 0.779 5.259 4.480 0.000 0.000 0.270 113 M C -0.905 175.299 176.300 -0.160 0.000 1.209 113 M CA -0.447 54.762 55.300 -0.150 0.000 0.826 113 M CB 1.618 34.244 32.600 0.043 0.000 1.657 113 M HN -0.201 nan 8.290 nan 0.000 0.492 114 G N 1.313 110.075 108.800 -0.064 0.000 2.633 114 G HA2 0.635 4.595 3.960 0.000 0.000 0.299 114 G HA3 0.635 4.595 3.960 0.000 0.000 0.299 114 G C -2.012 172.904 174.900 0.027 0.000 1.501 114 G CA -0.571 44.442 45.100 -0.145 0.000 0.887 114 G HN 1.668 nan 8.290 nan 0.000 0.561 115 F N -0.064 119.859 119.950 -0.045 0.000 2.703 115 F HA 0.747 5.275 4.527 0.000 0.000 0.308 115 F C -1.306 174.527 175.800 0.055 0.000 1.126 115 F CA -1.598 56.417 58.000 0.026 0.000 0.959 115 F CB 1.191 40.299 39.000 0.181 0.000 1.297 115 F HN 0.545 nan 8.300 nan 0.000 0.441 116 L N 2.632 123.991 121.223 0.227 0.000 2.453 116 L HA 0.454 4.794 4.340 0.000 0.000 0.272 116 L C 0.763 177.740 176.870 0.178 0.000 1.182 116 L CA 0.263 55.178 54.840 0.126 0.000 0.858 116 L CB 1.564 43.660 42.059 0.062 0.000 1.120 116 L HN 0.802 nan 8.230 nan 0.000 0.474 117 V N 0.786 120.744 119.914 0.074 0.000 3.604 117 V HA 0.354 4.474 4.120 0.000 0.000 0.277 117 V C 0.129 176.239 176.094 0.027 0.000 1.399 117 V CA 0.094 62.446 62.300 0.086 0.000 1.034 117 V CB -0.259 31.587 31.823 0.038 0.000 0.824 117 V HN 0.842 nan 8.190 nan 0.000 0.439 118 Q N 1.629 121.424 119.800 -0.009 0.000 2.320 118 Q HA 0.525 4.865 4.340 0.000 0.000 0.272 118 Q C -1.153 174.772 176.000 -0.125 0.000 1.023 118 Q CA -0.738 55.027 55.803 -0.063 0.000 0.855 118 Q CB 2.607 31.298 28.738 -0.078 0.000 1.367 118 Q HN 0.687 nan 8.270 nan 0.000 0.406 119 R N 2.093 122.478 120.500 -0.191 0.000 2.854 119 R HA 0.752 5.092 4.340 0.000 0.000 0.271 119 R C -2.702 173.363 176.300 -0.391 0.000 0.996 119 R CA -1.851 54.024 56.100 -0.375 0.000 0.961 119 R CB 1.279 31.409 30.300 -0.283 0.000 1.182 119 R HN 0.313 nan 8.270 nan 0.000 0.479 120 P HA 0.053 nan 4.420 nan 0.000 0.269 120 P C -0.800 176.380 177.300 -0.200 0.000 1.215 120 P CA -0.152 62.726 63.100 -0.371 0.000 0.780 120 P CB 0.532 31.972 31.700 -0.434 0.000 0.898 128 P HA -0.041 nan 4.420 nan 0.000 0.265 128 P C 0.529 177.802 177.300 -0.046 0.000 1.167 128 P CA 0.594 63.677 63.100 -0.029 0.000 0.760 128 P CB 0.505 32.188 31.700 -0.028 0.000 0.783 129 A N 3.225 126.034 122.820 -0.019 0.000 2.084 129 A HA -0.227 4.093 4.320 0.000 0.000 0.221 129 A C 1.584 179.161 177.584 -0.010 0.000 1.161 129 A CA 1.972 54.007 52.037 -0.004 0.000 0.653 129 A CB -0.782 18.233 19.000 0.025 0.000 0.802 129 A HN 0.785 nan 8.150 nan 0.000 0.457 130 N N -2.180 116.503 118.700 -0.028 0.000 2.227 130 N HA 0.032 4.772 4.740 0.000 0.000 0.196 130 N C 0.721 176.195 175.510 -0.061 0.000 1.142 130 N CA 0.055 53.090 53.050 -0.024 0.000 0.887 130 N CB -0.004 38.479 38.487 -0.006 0.000 1.022 130 N HN 0.281 nan 8.380 nan 0.000 0.500 131 K N 0.994 121.339 120.400 -0.091 0.000 2.469 131 K HA 0.234 4.555 4.320 0.000 0.000 0.201 131 K C 1.031 177.506 176.600 -0.208 0.000 1.028 131 K CA -0.191 56.028 56.287 -0.115 0.000 1.170 131 K CB 0.444 32.891 32.500 -0.088 0.000 0.874 131 K HN 0.234 nan 8.250 nan 0.000 0.507 132 R N 0.502 120.819 120.500 -0.305 0.000 2.236 132 R HA 0.003 4.343 4.340 0.000 0.000 0.208 132 R C 0.645 176.538 176.300 -0.678 0.000 1.036 132 R CA 0.468 56.181 56.100 -0.646 0.000 1.001 132 R CB 0.251 29.991 30.300 -0.933 0.000 0.896 132 R HN 0.042 nan 8.270 nan 0.000 0.464 133 S N -0.129 115.393 115.700 -0.295 0.000 2.568 133 S HA 0.649 5.119 4.470 0.000 0.000 0.293 133 S C -0.184 174.381 174.600 -0.059 0.000 1.089 133 S CA -0.912 57.227 58.200 -0.102 0.000 0.945 133 S CB 2.345 65.591 63.200 0.077 0.000 1.077 133 S HN 0.014 nan 8.310 nan 0.000 0.485 134 V N 0.000 119.901 119.914 -0.021 0.000 2.409 134 V HA 0.000 4.120 4.120 0.000 0.000 0.244 134 V CA 0.000 62.290 62.300 -0.017 0.000 1.235 134 V CB 0.000 31.804 31.823 -0.032 0.000 1.184 134 V HN 0.000 nan 8.190 nan 0.000 0.556