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 1uuh_1_B DATA FIRST_RESID 20 DATA SEQUENCE AQIDLNITcR FAGVFHVEKN GRYSISRTEA ADLcKAFNST LPTXAQXEKA DATA SEQUENCE LSIGFETcRY GFIEGHVVIP RIHPNSIcAA NNTGVYILTS NTSQYDTYcF DATA SEQUENCE NASAPPEEDc TSVTDLPNAF DGPITITIVN RDGTRYVQKG EYRTNPEDIY 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 20 A HA 0.000 nan 4.320 nan 0.000 0.244 20 A C 0.000 177.579 177.584 -0.009 0.000 1.274 20 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 20 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 21 Q N 1.563 121.361 119.800 -0.002 0.000 2.289 21 Q HA 0.776 5.152 4.340 0.061 0.000 0.270 21 Q C -2.062 173.952 176.000 0.024 0.000 1.038 21 Q CA -0.615 55.193 55.803 0.009 0.000 0.812 21 Q CB 1.723 30.466 28.738 0.008 0.000 1.300 21 Q HN 0.745 nan 8.270 nan 0.000 0.427 22 I N 3.233 123.828 120.570 0.042 0.000 2.447 22 I HA 0.329 4.535 4.170 0.061 0.000 0.287 22 I C -1.215 174.945 176.117 0.072 0.000 1.023 22 I CA -0.793 60.551 61.300 0.073 0.000 1.083 22 I CB 1.995 40.074 38.000 0.130 0.000 1.245 22 I HN 0.591 nan 8.210 nan 0.000 0.434 23 D N 7.788 128.228 120.400 0.066 0.000 2.233 23 D HA 0.486 5.163 4.640 0.061 0.000 0.240 23 D C -0.520 175.826 176.300 0.076 0.000 1.074 23 D CA -0.086 53.951 54.000 0.062 0.000 0.838 23 D CB 2.202 43.029 40.800 0.045 0.000 1.124 23 D HN 0.286 nan 8.370 nan 0.000 0.475 24 L N 2.735 124.011 121.223 0.088 0.000 2.337 24 L HA 0.325 4.701 4.340 0.061 0.000 0.269 24 L C -0.113 176.827 176.870 0.116 0.000 1.018 24 L CA -0.721 54.187 54.840 0.113 0.000 0.876 24 L CB 0.606 42.760 42.059 0.158 0.000 1.236 24 L HN 0.027 nan 8.230 nan 0.000 0.436 25 N N 3.809 122.560 118.700 0.085 0.000 2.408 25 N HA 0.480 5.257 4.740 0.061 0.000 0.257 25 N C -0.589 174.975 175.510 0.089 0.000 1.064 25 N CA -0.220 52.882 53.050 0.087 0.000 0.952 25 N CB 0.931 39.466 38.487 0.080 0.000 1.093 25 N HN 0.503 nan 8.380 nan 0.000 0.490 26 I N -1.551 119.081 120.570 0.103 0.000 2.797 26 I HA 0.640 4.846 4.170 0.061 0.000 0.307 26 I C 0.066 176.269 176.117 0.144 0.000 1.033 26 I CA -0.603 60.760 61.300 0.104 0.000 1.071 26 I CB 2.143 40.142 38.000 -0.001 0.000 1.255 26 I HN 0.118 nan 8.210 nan 0.000 0.445 27 T N 2.893 117.586 114.554 0.232 0.000 2.936 27 T HA 0.379 4.765 4.350 0.061 0.000 0.282 27 T C -0.203 174.631 174.700 0.223 0.000 1.003 27 T CA -0.294 61.989 62.100 0.304 0.000 1.005 27 T CB 0.826 70.001 68.868 0.513 0.000 1.097 27 T HN 0.775 nan 8.240 nan 0.000 0.532 28 c N 2.048 120.805 118.600 0.262 0.000 2.741 28 c HA 0.222 4.829 4.570 0.061 0.000 0.403 28 c C 0.913 175.142 174.090 0.231 0.000 1.282 28 c CA -0.288 56.142 56.329 0.168 0.000 2.053 28 c CB -0.798 41.800 42.510 0.147 0.000 2.731 28 c HN 0.743 nan 8.230 nan 0.000 0.680 29 R N 0.778 121.295 120.500 0.029 0.000 2.297 29 R HA 0.459 4.835 4.340 0.061 0.000 0.308 29 R C -1.138 175.140 176.300 -0.038 0.000 1.029 29 R CA 0.171 56.303 56.100 0.054 0.000 0.929 29 R CB 0.280 30.548 30.300 -0.052 0.000 1.046 29 R HN 0.485 nan 8.270 nan 0.000 0.461 30 F N 1.836 121.710 119.950 -0.127 0.000 2.347 30 F HA 0.340 4.906 4.527 0.065 0.000 0.366 30 F C 0.554 176.306 175.800 -0.081 0.000 1.107 30 F CA -0.970 56.972 58.000 -0.097 0.000 1.058 30 F CB 1.660 40.590 39.000 -0.118 0.000 1.236 30 F HN 0.771 nan 8.300 nan 0.000 0.456 31 A N 2.890 125.760 122.820 0.084 0.000 2.596 31 A HA 0.080 4.437 4.320 0.061 0.000 0.300 31 A C 1.681 179.348 177.584 0.139 0.000 1.495 31 A CA 1.281 53.380 52.037 0.103 0.000 0.769 31 A CB -1.831 17.254 19.000 0.142 0.000 1.047 31 A HN 2.137 nan 8.150 nan 0.000 0.436 32 G N -3.532 105.268 108.800 0.000 0.000 2.225 32 G HA2 -0.063 3.933 3.960 0.061 0.000 0.254 32 G HA3 -0.063 3.933 3.960 0.061 0.000 0.254 32 G C 0.401 175.290 174.900 -0.018 0.000 0.988 32 G CA 0.460 45.450 45.100 -0.185 0.000 0.625 32 G HN 1.842 nan 8.290 nan 0.000 0.527 33 V N 1.853 121.826 119.914 0.098 0.000 2.465 33 V HA 0.741 4.897 4.120 0.061 0.000 0.279 33 V C 0.187 176.279 176.094 -0.004 0.000 1.045 33 V CA 0.059 62.377 62.300 0.030 0.000 0.938 33 V CB 0.771 32.511 31.823 -0.139 0.000 0.986 33 V HN 0.700 nan 8.190 nan 0.000 0.467 34 F N 1.758 121.681 119.950 -0.046 0.000 2.613 34 F HA 0.630 5.195 4.527 0.063 0.000 0.314 34 F C -0.551 175.427 175.800 0.296 0.000 1.075 34 F CA -0.996 57.046 58.000 0.070 0.000 0.945 34 F CB 1.645 40.628 39.000 -0.028 0.000 1.310 34 F HN 0.562 nan 8.300 nan 0.000 0.467 35 H N 1.586 120.911 119.070 0.426 0.000 2.457 35 H HA 0.708 5.300 4.556 0.060 0.000 0.335 35 H C -1.772 173.611 175.328 0.092 0.000 1.115 35 H CA -0.653 55.484 56.048 0.148 0.000 1.219 35 H CB 2.042 31.952 29.762 0.247 0.000 1.471 35 H HN 0.658 nan 8.280 nan 0.000 0.491 36 V N 5.383 124.931 119.914 -0.610 0.000 2.487 36 V HA 0.190 4.347 4.120 0.061 0.000 0.298 36 V C -0.026 175.741 176.094 -0.544 0.000 1.028 36 V CA -0.780 61.293 62.300 -0.378 0.000 0.860 36 V CB 1.614 33.378 31.823 -0.098 0.000 0.991 36 V HN 0.774 nan 8.190 nan 0.000 0.427 37 E N 3.844 123.870 120.200 -0.289 0.000 2.171 37 E HA 0.437 4.824 4.350 0.061 0.000 0.271 37 E C -0.699 175.911 176.600 0.016 0.000 0.916 37 E CA -0.781 55.566 56.400 -0.090 0.000 0.774 37 E CB 1.499 31.226 29.700 0.045 0.000 1.128 37 E HN 0.649 nan 8.360 nan 0.000 0.403 38 K N 4.069 124.504 120.400 0.058 0.000 2.211 38 K HA 0.177 4.534 4.320 0.061 0.000 0.275 38 K C -0.552 176.091 176.600 0.073 0.000 1.024 38 K CA -0.334 56.003 56.287 0.084 0.000 0.887 38 K CB 0.479 33.051 32.500 0.120 0.000 1.084 38 K HN 0.579 nan 8.250 nan 0.000 0.463 39 N N 3.059 121.796 118.700 0.061 0.000 2.725 39 N HA -0.189 4.588 4.740 0.061 0.000 0.249 39 N C 0.315 175.842 175.510 0.029 0.000 1.103 39 N CA 1.409 54.486 53.050 0.045 0.000 0.707 39 N CB -1.563 36.952 38.487 0.047 0.000 1.043 39 N HN 1.072 nan 8.380 nan 0.000 0.553 40 G N -0.963 107.852 108.800 0.025 0.000 2.283 40 G HA2 -0.333 3.664 3.960 0.061 0.000 0.280 40 G HA3 -0.333 3.664 3.960 0.061 0.000 0.280 40 G C 0.109 174.994 174.900 -0.025 0.000 1.029 40 G CA 1.192 46.294 45.100 0.004 0.000 0.840 40 G HN 0.761 nan 8.290 nan 0.000 0.505 41 R N -1.795 118.693 120.500 -0.020 0.000 2.664 41 R HA 0.450 4.827 4.340 0.061 0.000 0.266 41 R C -0.616 175.696 176.300 0.021 0.000 1.046 41 R CA -1.198 54.871 56.100 -0.051 0.000 0.885 41 R CB 0.176 30.474 30.300 -0.003 0.000 1.254 41 R HN 0.169 nan 8.270 nan 0.000 0.465 42 Y N 2.140 122.479 120.300 0.064 0.000 2.713 42 Y HA 0.065 4.654 4.550 0.064 0.000 0.341 42 Y C 0.919 176.834 175.900 0.025 0.000 1.167 42 Y CA 1.086 59.219 58.100 0.055 0.000 1.503 42 Y CB 0.546 39.013 38.460 0.011 0.000 1.199 42 Y HN 0.681 nan 8.280 nan 0.000 0.525 43 S N 1.539 117.373 115.700 0.223 0.000 2.976 43 S HA 0.307 4.814 4.470 0.061 0.000 0.252 43 S C -0.514 174.180 174.600 0.157 0.000 0.940 43 S CA -0.445 57.842 58.200 0.145 0.000 1.283 43 S CB -0.476 62.791 63.200 0.112 0.000 1.194 43 S HN 0.460 nan 8.310 nan 0.000 0.662 44 I N 3.497 124.196 120.570 0.216 0.000 2.355 44 I HA 0.450 4.656 4.170 0.061 0.000 0.288 44 I C 0.551 176.848 176.117 0.301 0.000 0.999 44 I CA -0.615 60.829 61.300 0.241 0.000 1.163 44 I CB 1.911 40.077 38.000 0.277 0.000 1.316 44 I HN 0.344 nan 8.210 nan 0.000 0.454 45 S N 5.691 121.475 115.700 0.140 0.000 2.624 45 S HA 0.274 4.781 4.470 0.061 0.000 0.263 45 S C 1.210 175.573 174.600 -0.394 0.000 1.287 45 S CA -0.502 57.715 58.200 0.029 0.000 0.990 45 S CB 1.379 64.580 63.200 0.002 0.000 0.950 45 S HN 0.766 nan 8.310 nan 0.000 0.561 46 R N 0.173 120.210 120.500 -0.770 0.000 2.091 46 R HA -0.133 4.244 4.340 0.061 0.000 0.238 46 R C 2.280 178.312 176.300 -0.447 0.000 1.136 46 R CA 2.223 57.675 56.100 -1.081 0.000 0.959 46 R CB -1.242 28.667 30.300 -0.651 0.000 0.856 46 R HN 0.955 nan 8.270 nan 0.000 0.437 47 T N -2.103 112.317 114.554 -0.223 0.000 2.857 47 T HA -0.118 4.268 4.350 0.061 0.000 0.266 47 T C 1.754 176.436 174.700 -0.030 0.000 1.048 47 T CA 1.266 63.311 62.100 -0.092 0.000 1.139 47 T CB -0.236 68.605 68.868 -0.044 0.000 0.874 47 T HN 0.429 nan 8.240 nan 0.000 0.455 48 E N 1.475 121.667 120.200 -0.014 0.000 2.106 48 E HA -0.020 4.367 4.350 0.061 0.000 0.192 48 E C 2.419 179.090 176.600 0.118 0.000 0.984 48 E CA 0.849 57.307 56.400 0.096 0.000 0.806 48 E CB -0.463 29.313 29.700 0.127 0.000 0.750 48 E HN 0.620 nan 8.360 nan 0.000 0.458 49 A N 1.369 124.194 122.820 0.009 0.000 1.865 49 A HA -0.197 4.160 4.320 0.061 0.000 0.217 49 A C 2.452 180.069 177.584 0.055 0.000 1.191 49 A CA 2.107 54.166 52.037 0.038 0.000 0.623 49 A CB -1.059 17.914 19.000 -0.046 0.000 0.826 49 A HN 0.427 nan 8.150 nan 0.000 0.444 50 A N -0.252 122.576 122.820 0.013 0.000 1.908 50 A HA -0.212 4.145 4.320 0.061 0.000 0.218 50 A C 1.794 179.435 177.584 0.095 0.000 1.181 50 A CA 2.064 54.129 52.037 0.046 0.000 0.627 50 A CB -0.678 18.332 19.000 0.016 0.000 0.818 50 A HN 0.475 nan 8.150 nan 0.000 0.445 51 D N -0.678 119.797 120.400 0.126 0.000 2.144 51 D HA -0.101 4.575 4.640 0.061 0.000 0.200 51 D C 1.811 178.234 176.300 0.205 0.000 0.978 51 D CA 1.061 55.180 54.000 0.199 0.000 0.833 51 D CB -0.321 40.633 40.800 0.256 0.000 0.961 51 D HN 0.333 nan 8.370 nan 0.000 0.470 52 L N 0.436 121.751 121.223 0.153 0.000 2.027 52 L HA -0.106 4.271 4.340 0.061 0.000 0.206 52 L C 2.169 179.105 176.870 0.110 0.000 1.074 52 L CA 1.492 56.299 54.840 -0.055 0.000 0.745 52 L CB -0.636 41.389 42.059 -0.056 0.000 0.898 52 L HN 0.060 nan 8.230 nan 0.000 0.433 53 c N -0.388 118.314 118.600 0.169 0.000 2.432 53 c HA -0.161 4.446 4.570 0.061 0.000 0.277 53 c C 2.740 176.962 174.090 0.221 0.000 1.249 53 c CA 1.043 57.505 56.329 0.221 0.000 1.725 53 c CB -0.865 41.715 42.510 0.117 0.000 2.028 53 c HN 0.563 nan 8.230 nan 0.000 0.477 54 K N 1.920 122.411 120.400 0.152 0.000 2.044 54 K HA -0.147 4.210 4.320 0.061 0.000 0.210 54 K C 1.974 178.642 176.600 0.113 0.000 1.049 54 K CA 2.076 58.445 56.287 0.135 0.000 0.927 54 K CB -0.609 31.967 32.500 0.128 0.000 0.713 54 K HN 0.394 nan 8.250 nan 0.000 0.443 55 A N -0.873 121.977 122.820 0.051 0.000 2.070 55 A HA -0.058 4.298 4.320 0.061 0.000 0.220 55 A C 1.690 179.178 177.584 -0.161 0.000 1.159 55 A CA 1.116 53.105 52.037 -0.082 0.000 0.656 55 A CB -0.652 18.207 19.000 -0.235 0.000 0.800 55 A HN 0.400 nan 8.150 nan 0.000 0.453 56 F N -0.321 119.657 119.950 0.047 0.000 2.660 56 F HA 0.150 4.713 4.527 0.061 0.000 0.302 56 F C 0.504 176.358 175.800 0.089 0.000 1.103 56 F CA -0.222 57.829 58.000 0.084 0.000 1.340 56 F CB 0.177 39.319 39.000 0.237 0.000 1.048 56 F HN 0.191 nan 8.300 nan 0.000 0.551 57 N N 0.784 119.610 118.700 0.209 0.000 2.740 57 N HA -0.188 4.588 4.740 0.061 0.000 0.248 57 N C -0.638 174.974 175.510 0.170 0.000 1.062 57 N CA 0.974 54.116 53.050 0.152 0.000 0.704 57 N CB -1.349 37.201 38.487 0.105 0.000 0.968 57 N HN 0.195 nan 8.380 nan 0.000 0.547 58 S N -1.423 114.402 115.700 0.209 0.000 2.732 58 S HA 0.815 5.322 4.470 0.061 0.000 0.293 58 S C 0.116 174.821 174.600 0.175 0.000 1.159 58 S CA -0.352 57.968 58.200 0.201 0.000 0.847 58 S CB 2.559 65.917 63.200 0.264 0.000 1.169 58 S HN 0.334 nan 8.310 nan 0.000 0.501 59 T N -0.987 113.677 114.554 0.184 0.000 2.901 59 T HA 0.678 5.064 4.350 0.061 0.000 0.293 59 T C -0.709 174.076 174.700 0.141 0.000 1.084 59 T CA -0.868 61.326 62.100 0.157 0.000 1.008 59 T CB 0.338 69.307 68.868 0.168 0.000 1.170 59 T HN 0.413 nan 8.240 nan 0.000 0.509 60 L N 2.225 123.513 121.223 0.109 0.000 2.499 60 L HA 0.292 4.669 4.340 0.061 0.000 0.273 60 L C -2.111 174.819 176.870 0.100 0.000 1.195 60 L CA -1.667 53.238 54.840 0.110 0.000 0.882 60 L CB -0.063 42.061 42.059 0.108 0.000 1.133 60 L HN 0.472 nan 8.230 nan 0.000 0.483 61 P HA 0.072 nan 4.420 nan 0.000 0.269 61 P C -0.209 177.088 177.300 -0.005 0.000 1.215 61 P CA -0.389 62.732 63.100 0.035 0.000 0.780 61 P CB 0.601 32.340 31.700 0.065 0.000 0.898 68 K N 2.448 122.857 120.400 0.015 0.000 2.026 68 K HA 0.083 4.439 4.320 0.061 0.000 0.208 68 K C 1.990 178.637 176.600 0.078 0.000 1.048 68 K CA 1.970 58.282 56.287 0.041 0.000 0.929 68 K CB -0.375 32.148 32.500 0.038 0.000 0.713 68 K HN 0.117 nan 8.250 nan 0.000 0.439 69 A N 1.301 124.166 122.820 0.075 0.000 1.883 69 A HA -0.154 4.203 4.320 0.061 0.000 0.217 69 A C 2.203 179.886 177.584 0.164 0.000 1.186 69 A CA 1.603 53.704 52.037 0.107 0.000 0.624 69 A CB -0.884 18.071 19.000 -0.075 0.000 0.822 69 A HN 0.400 nan 8.150 nan 0.000 0.444 70 L N 0.769 122.067 121.223 0.125 0.000 2.013 70 L HA -0.225 4.152 4.340 0.061 0.000 0.212 70 L C 2.864 179.769 176.870 0.058 0.000 1.073 70 L CA 2.700 57.583 54.840 0.072 0.000 0.753 70 L CB -0.737 41.334 42.059 0.020 0.000 0.890 70 L HN 0.648 nan 8.230 nan 0.000 0.432 71 S N 0.033 115.770 115.700 0.062 0.000 2.442 71 S HA -0.161 4.345 4.470 0.061 0.000 0.236 71 S C 1.464 176.113 174.600 0.082 0.000 1.007 71 S CA 1.088 59.319 58.200 0.053 0.000 0.965 71 S CB -0.672 62.554 63.200 0.042 0.000 0.773 71 S HN 0.656 nan 8.310 nan 0.000 0.504 72 I N -3.435 117.220 120.570 0.142 0.000 3.877 72 I HA 0.702 4.909 4.170 0.061 0.000 0.332 72 I C 0.994 177.295 176.117 0.306 0.000 1.525 72 I CA -0.101 61.319 61.300 0.200 0.000 1.146 72 I CB 0.149 38.276 38.000 0.211 0.000 1.137 72 I HN 0.256 nan 8.210 nan 0.000 0.424 73 G N 1.352 110.260 108.800 0.180 0.000 2.138 73 G HA2 -0.279 3.717 3.960 0.061 0.000 0.193 73 G HA3 -0.279 3.717 3.960 0.061 0.000 0.193 73 G C -0.177 174.647 174.900 -0.127 0.000 0.998 73 G CA -0.290 44.876 45.100 0.109 0.000 0.668 73 G HN 0.400 nan 8.290 nan 0.000 0.516 74 F N 2.156 121.821 119.950 -0.475 0.000 2.444 74 F HA 0.666 5.230 4.527 0.062 0.000 0.360 74 F C 0.244 175.806 175.800 -0.397 0.000 1.106 74 F CA -0.635 56.866 58.000 -0.832 0.000 1.170 74 F CB 0.831 39.421 39.000 -0.683 0.000 1.113 74 F HN 0.268 nan 8.300 nan 0.000 0.521 75 E N 3.905 123.627 120.200 -0.796 0.000 2.383 75 E HA 0.554 4.941 4.350 0.061 0.000 0.275 75 E C -1.557 174.648 176.600 -0.658 0.000 0.918 75 E CA -0.658 55.384 56.400 -0.598 0.000 0.764 75 E CB 2.232 31.774 29.700 -0.263 0.000 1.252 75 E HN 0.612 nan 8.360 nan 0.000 0.449 76 T N 1.407 115.659 114.554 -0.503 0.000 2.868 76 T HA 0.230 4.616 4.350 0.061 0.000 0.306 76 T C -1.296 173.232 174.700 -0.288 0.000 1.224 76 T CA -0.446 61.403 62.100 -0.418 0.000 1.012 76 T CB 1.432 70.026 68.868 -0.457 0.000 1.221 76 T HN 0.579 nan 8.240 nan 0.000 0.499 77 c N 3.976 122.432 118.600 -0.241 0.000 2.422 77 c HA 0.537 5.144 4.570 0.061 0.000 0.301 77 c C -0.130 173.855 174.090 -0.174 0.000 1.444 77 c CA -0.298 55.910 56.329 -0.202 0.000 1.771 77 c CB -1.854 40.564 42.510 -0.152 0.000 2.834 77 c HN 0.500 nan 8.230 nan 0.000 0.545 78 R N 0.897 121.288 120.500 -0.181 0.000 2.533 78 R HA 0.279 4.656 4.340 0.061 0.000 0.288 78 R C -1.527 174.809 176.300 0.061 0.000 1.039 78 R CA -0.397 55.706 56.100 0.005 0.000 0.909 78 R CB 1.463 31.755 30.300 -0.014 0.000 1.195 78 R HN 0.477 nan 8.270 nan 0.000 0.438 79 Y N 0.317 120.791 120.300 0.289 0.000 2.425 79 Y HA 0.382 4.971 4.550 0.066 0.000 0.331 79 Y C 1.353 177.312 175.900 0.099 0.000 1.157 79 Y CA 0.561 58.694 58.100 0.056 0.000 1.372 79 Y CB 1.353 39.618 38.460 -0.326 0.000 1.253 79 Y HN 0.663 nan 8.280 nan 0.000 0.536 80 G N 2.612 111.582 108.800 0.283 0.000 2.706 80 G HA2 0.504 4.500 3.960 0.061 0.000 0.297 80 G HA3 0.504 4.500 3.960 0.061 0.000 0.297 80 G C -1.717 173.291 174.900 0.180 0.000 1.403 80 G CA -0.949 44.252 45.100 0.170 0.000 0.954 80 G HN 0.418 nan 8.290 nan 0.000 0.500 81 F N 0.199 120.290 119.950 0.235 0.000 2.572 81 F HA 0.465 5.033 4.527 0.070 0.000 0.370 81 F C 0.799 176.748 175.800 0.248 0.000 1.103 81 F CA 0.406 58.526 58.000 0.201 0.000 1.286 81 F CB 0.906 39.999 39.000 0.156 0.000 1.105 81 F HN 0.213 nan 8.300 nan 0.000 0.583 82 I N 1.048 121.853 120.570 0.391 0.000 3.322 82 I HA 0.245 4.452 4.170 0.061 0.000 0.313 82 I C -0.645 175.595 176.117 0.204 0.000 1.129 82 I CA -1.003 60.459 61.300 0.272 0.000 0.963 82 I CB 1.716 39.842 38.000 0.209 0.000 1.273 82 I HN 0.363 nan 8.210 nan 0.000 0.473 83 E N 1.441 121.716 120.200 0.125 0.000 2.406 83 E HA 0.365 4.752 4.350 0.061 0.000 0.258 83 E C 0.809 177.407 176.600 -0.004 0.000 1.043 83 E CA 1.432 57.867 56.400 0.058 0.000 0.929 83 E CB -0.133 29.586 29.700 0.031 0.000 0.969 83 E HN 0.703 nan 8.360 nan 0.000 0.462 84 G N 4.192 112.944 108.800 -0.081 0.000 2.234 84 G HA2 -0.252 3.744 3.960 0.061 0.000 0.260 84 G HA3 -0.252 3.744 3.960 0.061 0.000 0.260 84 G C 0.152 174.713 174.900 -0.564 0.000 0.987 84 G CA 0.510 45.410 45.100 -0.334 0.000 0.625 84 G HN 0.673 nan 8.290 nan 0.000 0.532 85 H N -1.784 117.332 119.070 0.076 0.000 2.990 85 H HA 0.571 5.163 4.556 0.059 0.000 0.336 85 H C -1.042 174.304 175.328 0.031 0.000 1.306 85 H CA -0.193 55.872 56.048 0.028 0.000 1.118 85 H CB 1.649 31.397 29.762 -0.023 0.000 1.856 85 H HN 0.238 nan 8.280 nan 0.000 0.538 86 V N 2.349 122.281 119.914 0.031 0.000 2.384 86 V HA 0.422 4.578 4.120 0.061 0.000 0.287 86 V C 0.313 176.366 176.094 -0.069 0.000 1.020 86 V CA -0.669 61.508 62.300 -0.204 0.000 0.850 86 V CB 1.286 32.686 31.823 -0.706 0.000 0.987 86 V HN 0.564 nan 8.190 nan 0.000 0.436 87 V N 3.241 123.199 119.914 0.074 0.000 3.158 87 V HA 0.789 4.945 4.120 0.061 0.000 0.311 87 V C -0.905 175.293 176.094 0.173 0.000 1.181 87 V CA -0.983 61.384 62.300 0.111 0.000 1.054 87 V CB 2.395 34.209 31.823 -0.015 0.000 1.085 87 V HN 0.767 nan 8.190 nan 0.000 0.446 88 I N 1.995 122.591 120.570 0.044 0.000 2.548 88 I HA 0.620 4.826 4.170 0.061 0.000 0.287 88 I C -2.919 173.118 176.117 -0.134 0.000 1.103 88 I CA -2.287 58.945 61.300 -0.114 0.000 1.049 88 I CB 3.037 40.784 38.000 -0.421 0.000 1.232 88 I HN 0.656 nan 8.210 nan 0.000 0.429 89 P HA 0.341 nan 4.420 nan 0.000 0.287 89 P C -1.419 175.753 177.300 -0.214 0.000 1.294 89 P CA -0.402 62.567 63.100 -0.219 0.000 0.776 89 P CB 0.816 32.335 31.700 -0.300 0.000 0.889 90 R N 3.743 124.160 120.500 -0.139 0.000 2.561 90 R HA 0.483 4.860 4.340 0.061 0.000 0.297 90 R C 0.594 176.834 176.300 -0.100 0.000 0.969 90 R CA -0.689 55.337 56.100 -0.122 0.000 0.879 90 R CB 2.081 32.318 30.300 -0.106 0.000 1.178 90 R HN 0.476 nan 8.270 nan 0.000 0.445 91 I N 0.549 121.059 120.570 -0.100 0.000 3.570 91 I HA 0.079 4.285 4.170 0.061 0.000 0.270 91 I C 0.406 176.418 176.117 -0.176 0.000 1.162 91 I CA -0.076 61.138 61.300 -0.144 0.000 1.413 91 I CB 0.219 38.105 38.000 -0.191 0.000 1.437 91 I HN 0.367 nan 8.210 nan 0.000 0.457 92 H N 3.522 122.542 119.070 -0.083 0.000 2.722 92 H HA 0.174 4.765 4.556 0.059 0.000 0.328 92 H C -2.176 173.106 175.328 -0.078 0.000 1.067 92 H CA -1.564 54.441 56.048 -0.071 0.000 1.447 92 H CB 0.157 29.876 29.762 -0.072 0.000 1.469 92 H HN -0.035 nan 8.280 nan 0.000 0.544 93 P HA 0.047 nan 4.420 nan 0.000 0.280 93 P C -0.108 177.190 177.300 -0.004 0.000 1.300 93 P CA -0.097 62.999 63.100 -0.006 0.000 0.785 93 P CB 0.325 32.015 31.700 -0.016 0.000 0.874 94 N N 2.064 120.744 118.700 -0.034 0.000 2.410 94 N HA 0.134 4.911 4.740 0.061 0.000 0.287 94 N C 0.671 176.144 175.510 -0.062 0.000 1.044 94 N CA -0.376 52.647 53.050 -0.046 0.000 0.881 94 N CB 1.347 39.797 38.487 -0.060 0.000 1.405 94 N HN -0.066 nan 8.380 nan 0.000 0.490 95 S N 2.562 118.232 115.700 -0.049 0.000 2.420 95 S HA -0.023 4.484 4.470 0.061 0.000 0.237 95 S C 1.492 176.062 174.600 -0.050 0.000 1.023 95 S CA 0.757 58.928 58.200 -0.048 0.000 0.991 95 S CB -0.041 63.139 63.200 -0.033 0.000 0.792 95 S HN 0.682 nan 8.310 nan 0.000 0.488 96 I N 0.420 120.961 120.570 -0.049 0.000 3.928 96 I HA 0.139 4.345 4.170 0.061 0.000 0.335 96 I C -0.752 175.331 176.117 -0.055 0.000 1.325 96 I CA 0.047 61.324 61.300 -0.039 0.000 1.107 96 I CB 0.385 38.367 38.000 -0.030 0.000 1.014 96 I HN 0.202 nan 8.210 nan 0.000 0.400 97 c N 1.912 120.459 118.600 -0.089 0.000 2.335 97 c HA 0.601 5.207 4.570 0.061 0.000 0.318 97 c C 1.199 175.171 174.090 -0.197 0.000 1.150 97 c CA -0.858 55.389 56.329 -0.135 0.000 1.466 97 c CB 0.054 42.481 42.510 -0.138 0.000 2.024 97 c HN 0.554 nan 8.230 nan 0.000 0.429 98 A N 2.683 125.367 122.820 -0.228 0.000 2.704 98 A HA 0.127 4.484 4.320 0.061 0.000 0.299 98 A C 1.194 178.542 177.584 -0.393 0.000 1.507 98 A CA 1.345 53.147 52.037 -0.392 0.000 0.776 98 A CB -1.591 17.024 19.000 -0.643 0.000 1.027 98 A HN 2.701 nan 8.150 nan 0.000 0.475 99 A N -0.957 121.744 122.820 -0.198 0.000 2.640 99 A HA -0.227 4.130 4.320 0.061 0.000 0.300 99 A C 1.269 178.771 177.584 -0.137 0.000 1.499 99 A CA 1.784 53.739 52.037 -0.136 0.000 0.759 99 A CB -2.140 16.795 19.000 -0.109 0.000 1.048 99 A HN 2.423 nan 8.150 nan 0.000 0.450 100 N N -2.359 116.263 118.700 -0.131 0.000 2.965 100 N HA -0.201 4.576 4.740 0.061 0.000 0.232 100 N C 0.014 175.461 175.510 -0.105 0.000 0.913 100 N CA 1.026 54.018 53.050 -0.096 0.000 0.981 100 N CB -1.103 37.347 38.487 -0.061 0.000 1.077 100 N HN 0.870 nan 8.380 nan 0.000 0.589 101 N N 0.445 119.043 118.700 -0.170 0.000 2.371 101 N HA 0.144 4.920 4.740 0.061 0.000 0.243 101 N C -0.075 175.375 175.510 -0.100 0.000 1.287 101 N CA 0.801 53.769 53.050 -0.137 0.000 0.911 101 N CB 1.294 39.650 38.487 -0.218 0.000 1.142 101 N HN 0.103 nan 8.380 nan 0.000 0.451 102 T N -0.928 113.603 114.554 -0.038 0.000 2.900 102 T HA 0.638 5.024 4.350 0.061 0.000 0.303 102 T C -0.121 174.575 174.700 -0.007 0.000 1.142 102 T CA 0.382 62.460 62.100 -0.036 0.000 1.007 102 T CB 1.329 70.172 68.868 -0.042 0.000 1.156 102 T HN 0.819 nan 8.240 nan 0.000 0.490 103 G N 0.701 109.487 108.800 -0.024 0.000 2.627 103 G HA2 -0.128 3.869 3.960 0.061 0.000 0.214 103 G HA3 -0.128 3.869 3.960 0.061 0.000 0.214 103 G C -0.824 174.068 174.900 -0.013 0.000 1.331 103 G CA -0.426 44.663 45.100 -0.017 0.000 0.891 103 G HN 1.058 nan 8.290 nan 0.000 0.539 104 V N 1.320 121.220 119.914 -0.024 0.000 2.352 104 V HA 0.388 4.545 4.120 0.061 0.000 0.253 104 V C 0.210 176.295 176.094 -0.015 0.000 1.083 104 V CA 0.064 62.340 62.300 -0.040 0.000 0.993 104 V CB 0.191 31.970 31.823 -0.073 0.000 1.111 104 V HN 0.771 nan 8.190 nan 0.000 0.490 105 Y N 6.004 126.250 120.300 -0.090 0.000 2.327 105 Y HA 0.564 5.107 4.550 -0.010 0.000 0.336 105 Y C 0.136 176.017 175.900 -0.032 0.000 1.035 105 Y CA -0.707 57.360 58.100 -0.056 0.000 1.165 105 Y CB 0.887 39.327 38.460 -0.033 0.000 1.181 105 Y HN 0.536 nan 8.280 nan 0.000 0.494 106 I N 7.748 127.912 120.570 -0.676 0.000 2.315 106 I HA 0.123 4.329 4.170 0.061 0.000 0.291 106 I C -0.718 175.032 176.117 -0.612 0.000 1.006 106 I CA -0.788 60.205 61.300 -0.511 0.000 1.265 106 I CB 1.014 38.721 38.000 -0.489 0.000 1.387 106 I HN 0.507 nan 8.210 nan 0.000 0.475 107 L N 7.191 128.244 121.223 -0.283 0.000 2.418 107 L HA 0.147 4.523 4.340 0.061 0.000 0.274 107 L C 1.363 178.096 176.870 -0.228 0.000 1.135 107 L CA 0.661 55.340 54.840 -0.269 0.000 0.870 107 L CB 0.915 42.633 42.059 -0.569 0.000 1.154 107 L HN 0.803 nan 8.230 nan 0.000 0.462 108 T N -0.796 113.661 114.554 -0.162 0.000 3.009 108 T HA 0.004 4.391 4.350 0.061 0.000 0.258 108 T C 0.896 175.554 174.700 -0.069 0.000 1.063 108 T CA 0.657 62.697 62.100 -0.099 0.000 1.139 108 T CB -0.311 68.515 68.868 -0.069 0.000 0.890 108 T HN 0.644 nan 8.240 nan 0.000 0.471 109 S N 3.317 118.971 115.700 -0.077 0.000 2.835 109 S HA 0.301 4.807 4.470 0.061 0.000 0.286 109 S C 0.074 174.635 174.600 -0.064 0.000 1.194 109 S CA -0.995 57.176 58.200 -0.047 0.000 1.031 109 S CB -0.624 62.562 63.200 -0.023 0.000 1.216 109 S HN 0.500 nan 8.310 nan 0.000 0.502 110 N N 1.705 120.382 118.700 -0.038 0.000 2.538 110 N HA 0.136 4.913 4.740 0.061 0.000 0.291 110 N C 0.392 176.009 175.510 0.179 0.000 1.323 110 N CA -0.629 52.404 53.050 -0.029 0.000 0.934 110 N CB -0.005 38.407 38.487 -0.126 0.000 1.255 110 N HN 0.441 nan 8.380 nan 0.000 0.509 111 T N -2.147 112.507 114.554 0.167 0.000 2.985 111 T HA 0.014 4.400 4.350 0.061 0.000 0.266 111 T C 0.922 175.703 174.700 0.134 0.000 1.076 111 T CA 0.645 62.822 62.100 0.129 0.000 1.135 111 T CB 0.123 69.030 68.868 0.065 0.000 0.890 111 T HN 0.387 nan 8.240 nan 0.000 0.480 112 S N -0.261 115.478 115.700 0.064 0.000 2.505 112 S HA 0.387 4.893 4.470 0.061 0.000 0.273 112 S C -0.545 173.905 174.600 -0.251 0.000 1.123 112 S CA -0.790 57.314 58.200 -0.159 0.000 1.006 112 S CB 0.625 63.642 63.200 -0.306 0.000 1.243 112 S HN 0.274 nan 8.310 nan 0.000 0.498 113 Q N -0.367 119.189 119.800 -0.407 0.000 2.222 113 Q HA 0.522 4.899 4.340 0.061 0.000 0.252 113 Q C -1.359 174.180 176.000 -0.768 0.000 0.926 113 Q CA -0.217 55.446 55.803 -0.234 0.000 0.899 113 Q CB 1.332 30.056 28.738 -0.023 0.000 1.250 113 Q HN 0.616 nan 8.270 nan 0.000 0.441 114 Y N -0.957 119.402 120.300 0.097 0.000 3.175 114 Y HA 0.282 4.867 4.550 0.059 0.000 0.294 114 Y C -0.170 175.883 175.900 0.254 0.000 1.750 114 Y CA -1.084 56.935 58.100 -0.136 0.000 1.054 114 Y CB 0.861 39.008 38.460 -0.522 0.000 1.465 114 Y HN 0.513 nan 8.280 nan 0.000 0.535 115 D N -0.706 119.976 120.400 0.470 0.000 2.496 115 D HA 0.381 5.058 4.640 0.061 0.000 0.283 115 D C -0.666 175.753 176.300 0.199 0.000 1.214 115 D CA 0.025 54.191 54.000 0.277 0.000 1.089 115 D CB 0.852 41.790 40.800 0.229 0.000 1.141 115 D HN 0.312 nan 8.370 nan 0.000 0.580 116 T N -1.367 113.166 114.554 -0.034 0.000 2.900 116 T HA 0.511 4.897 4.350 0.061 0.000 0.303 116 T C -1.503 173.002 174.700 -0.325 0.000 1.142 116 T CA -0.532 61.569 62.100 0.002 0.000 1.007 116 T CB 0.285 69.238 68.868 0.142 0.000 1.156 116 T HN 0.133 nan 8.240 nan 0.000 0.490 117 Y N 0.625 120.999 120.300 0.123 0.000 2.419 117 Y HA 0.685 5.269 4.550 0.057 0.000 0.328 117 Y C 0.544 176.349 175.900 -0.159 0.000 1.162 117 Y CA -0.510 57.597 58.100 0.012 0.000 1.174 117 Y CB 1.327 39.863 38.460 0.126 0.000 1.228 117 Y HN 0.629 nan 8.280 nan 0.000 0.473 118 c N 1.799 120.200 118.600 -0.333 0.000 2.898 118 c HA 0.545 5.152 4.570 0.061 0.000 0.304 118 c C -1.222 172.682 174.090 -0.310 0.000 1.237 118 c CA -1.265 54.785 56.329 -0.465 0.000 1.529 118 c CB 1.342 43.267 42.510 -0.974 0.000 2.021 118 c HN 0.734 nan 8.230 nan 0.000 0.474 119 F N 2.662 122.520 119.950 -0.153 0.000 2.507 119 F HA 0.461 5.024 4.527 0.061 0.000 0.328 119 F C -0.254 175.609 175.800 0.105 0.000 1.136 119 F CA -0.308 57.689 58.000 -0.005 0.000 0.930 119 F CB 0.720 39.723 39.000 0.004 0.000 1.166 119 F HN 0.694 nan 8.300 nan 0.000 0.436 120 N N 4.648 123.058 118.700 -0.484 0.000 2.457 120 N HA 0.436 5.212 4.740 0.061 0.000 0.250 120 N C 0.664 175.705 175.510 -0.782 0.000 0.982 120 N CA 0.125 52.961 53.050 -0.357 0.000 0.941 120 N CB 1.550 39.983 38.487 -0.089 0.000 1.120 120 N HN 0.839 nan 8.380 nan 0.000 0.505 121 A N 2.335 124.869 122.820 -0.477 0.000 2.070 121 A HA -0.117 4.240 4.320 0.061 0.000 0.220 121 A C 1.697 179.204 177.584 -0.128 0.000 1.159 121 A CA 1.480 53.389 52.037 -0.213 0.000 0.656 121 A CB -0.268 18.815 19.000 0.138 0.000 0.800 121 A HN 0.692 nan 8.150 nan 0.000 0.453 122 S N -1.059 114.567 115.700 -0.124 0.000 2.582 122 S HA 0.629 5.135 4.470 0.061 0.000 0.234 122 S C 0.597 175.138 174.600 -0.099 0.000 0.961 122 S CA 0.153 58.309 58.200 -0.075 0.000 0.953 122 S CB -0.454 62.723 63.200 -0.038 0.000 0.800 122 S HN 0.731 nan 8.310 nan 0.000 0.471 123 A N 2.485 125.211 122.820 -0.156 0.000 2.304 123 A HA 0.682 5.038 4.320 0.061 0.000 0.271 123 A C -2.186 175.338 177.584 -0.100 0.000 1.091 123 A CA -1.462 50.489 52.037 -0.143 0.000 0.812 123 A CB -0.607 18.280 19.000 -0.187 0.000 1.056 123 A HN 0.387 nan 8.150 nan 0.000 0.489 124 P HA 0.148 nan 4.420 nan 0.000 0.269 124 P C -1.970 175.298 177.300 -0.053 0.000 1.211 124 P CA -0.712 62.349 63.100 -0.065 0.000 0.781 124 P CB -0.071 31.584 31.700 -0.075 0.000 0.877 125 P HA -0.045 nan 4.420 nan 0.000 0.225 125 P C 0.548 177.845 177.300 -0.005 0.000 1.156 125 P CA 1.377 64.475 63.100 -0.003 0.000 0.787 125 P CB 0.410 32.113 31.700 0.004 0.000 0.802 126 E N -0.533 119.643 120.200 -0.040 0.000 4.092 126 E HA 0.183 4.570 4.350 0.061 0.000 0.295 126 E C -0.084 176.424 176.600 -0.153 0.000 0.821 126 E CA -0.422 55.943 56.400 -0.058 0.000 1.543 126 E CB -0.200 29.468 29.700 -0.054 0.000 2.143 126 E HN -0.007 nan 8.360 nan 0.000 0.465 127 E N 1.479 121.531 120.200 -0.246 0.000 2.174 127 E HA 0.162 4.548 4.350 0.061 0.000 0.282 127 E C -1.393 175.036 176.600 -0.286 0.000 0.992 127 E CA -0.198 55.931 56.400 -0.453 0.000 0.803 127 E CB 0.871 30.178 29.700 -0.655 0.000 1.090 127 E HN 0.124 nan 8.360 nan 0.000 0.396 128 D N 3.709 123.951 120.400 -0.262 0.000 2.481 128 D HA 0.208 4.884 4.640 0.061 0.000 0.246 128 D C -0.684 175.526 176.300 -0.150 0.000 1.109 128 D CA -0.597 53.300 54.000 -0.171 0.000 0.845 128 D CB 0.913 41.627 40.800 -0.145 0.000 1.160 128 D HN 0.356 nan 8.370 nan 0.000 0.534 129 c N 2.675 121.208 118.600 -0.112 0.000 2.974 129 c HA 0.253 4.860 4.570 0.061 0.000 0.282 129 c C 0.692 174.748 174.090 -0.056 0.000 1.292 129 c CA -0.193 56.096 56.329 -0.067 0.000 1.710 129 c CB -1.125 41.362 42.510 -0.039 0.000 2.036 129 c HN 0.592 nan 8.230 nan 0.000 0.629 130 T N 2.483 116.992 114.554 -0.076 0.000 2.891 130 T HA -0.030 4.357 4.350 0.061 0.000 0.296 130 T C 0.633 175.287 174.700 -0.076 0.000 1.025 130 T CA 0.962 63.019 62.100 -0.073 0.000 1.149 130 T CB 0.327 69.142 68.868 -0.088 0.000 1.007 130 T HN 0.433 nan 8.240 nan 0.000 0.528 131 S N 2.427 118.094 115.700 -0.055 0.000 2.537 131 S HA 0.134 4.641 4.470 0.061 0.000 0.286 131 S C 0.320 174.845 174.600 -0.125 0.000 1.299 131 S CA -0.625 57.547 58.200 -0.048 0.000 1.067 131 S CB 0.273 63.472 63.200 -0.001 0.000 0.864 131 S HN 0.477 nan 8.310 nan 0.000 0.494 132 V N 4.548 124.399 119.914 -0.105 0.000 2.364 132 V HA 0.248 4.405 4.120 0.061 0.000 0.272 132 V C 1.259 177.247 176.094 -0.176 0.000 1.036 132 V CA -0.273 61.953 62.300 -0.123 0.000 0.880 132 V CB 0.930 32.701 31.823 -0.087 0.000 0.991 132 V HN 1.083 nan 8.190 nan 0.000 0.460 133 T N -0.693 113.664 114.554 -0.328 0.000 3.092 133 T HA 0.280 4.666 4.350 0.061 0.000 0.258 133 T C 0.029 174.604 174.700 -0.209 0.000 1.031 133 T CA 0.087 61.813 62.100 -0.623 0.000 0.925 133 T CB -0.170 68.148 68.868 -0.917 0.000 1.036 133 T HN 0.760 nan 8.240 nan 0.000 0.544 134 D N 0.048 120.400 120.400 -0.080 0.000 2.725 134 D HA 0.258 4.935 4.640 0.061 0.000 0.292 134 D C -1.570 174.702 176.300 -0.047 0.000 1.288 134 D CA -0.973 53.008 54.000 -0.031 0.000 0.784 134 D CB 0.620 41.393 40.800 -0.044 0.000 1.308 134 D HN 0.048 nan 8.370 nan 0.000 0.429 135 L N 1.423 122.564 121.223 -0.136 0.000 2.302 135 L HA 0.414 4.791 4.340 0.061 0.000 0.285 135 L C -1.572 175.181 176.870 -0.196 0.000 1.090 135 L CA -1.689 52.953 54.840 -0.328 0.000 0.866 135 L CB 0.932 42.726 42.059 -0.441 0.000 1.244 135 L HN 0.261 nan 8.230 nan 0.000 0.435 136 P HA -0.115 nan 4.420 nan 0.000 0.223 136 P C 0.226 177.506 177.300 -0.033 0.000 1.151 136 P CA 0.932 64.001 63.100 -0.052 0.000 0.787 136 P CB 0.271 31.965 31.700 -0.011 0.000 0.788 137 N N -0.607 118.064 118.700 -0.048 0.000 2.480 137 N HA 0.277 5.054 4.740 0.061 0.000 0.281 137 N C -0.294 175.228 175.510 0.020 0.000 1.381 137 N CA -0.271 52.786 53.050 0.011 0.000 0.903 137 N CB 0.426 38.939 38.487 0.043 0.000 1.274 137 N HN -0.064 nan 8.380 nan 0.000 0.505 138 A N 0.495 123.287 122.820 -0.047 0.000 2.272 138 A HA 0.571 4.927 4.320 0.061 0.000 0.275 138 A C -0.252 177.335 177.584 0.006 0.000 1.096 138 A CA -0.332 51.643 52.037 -0.103 0.000 0.822 138 A CB 0.216 19.117 19.000 -0.165 0.000 1.088 138 A HN 0.380 nan 8.150 nan 0.000 0.495 139 F N -1.369 118.597 119.950 0.026 0.000 2.671 139 F HA 0.550 5.113 4.527 0.060 0.000 0.373 139 F C -0.047 175.759 175.800 0.009 0.000 1.122 139 F CA -1.524 56.484 58.000 0.013 0.000 1.082 139 F CB 0.237 39.243 39.000 0.011 0.000 1.399 139 F HN 0.435 nan 8.300 nan 0.000 0.509 140 D N 0.313 120.886 120.400 0.287 0.000 2.472 140 D HA 0.433 5.110 4.640 0.061 0.000 0.237 140 D C 0.108 176.490 176.300 0.135 0.000 1.141 140 D CA 1.480 55.575 54.000 0.157 0.000 0.875 140 D CB 1.033 41.919 40.800 0.142 0.000 1.192 140 D HN 0.951 nan 8.370 nan 0.000 0.450 141 G N 2.013 110.839 108.800 0.045 0.000 2.338 141 G HA2 0.186 4.182 3.960 0.061 0.000 0.295 141 G HA3 0.186 4.182 3.960 0.061 0.000 0.295 141 G C -2.695 172.202 174.900 -0.005 0.000 1.461 141 G CA -0.684 44.426 45.100 0.018 0.000 0.817 141 G HN 0.194 nan 8.290 nan 0.000 0.556 142 P HA 0.256 nan 4.420 nan 0.000 0.261 142 P C 0.417 177.706 177.300 -0.019 0.000 1.268 142 P CA -0.003 63.091 63.100 -0.010 0.000 0.833 142 P CB 0.402 32.099 31.700 -0.006 0.000 1.231 143 I N 0.903 121.452 120.570 -0.034 0.000 2.496 143 I HA 0.079 4.286 4.170 0.061 0.000 0.285 143 I C 0.586 176.694 176.117 -0.016 0.000 1.080 143 I CA 0.151 61.432 61.300 -0.031 0.000 1.404 143 I CB -0.056 37.912 38.000 -0.054 0.000 1.403 143 I HN -0.224 nan 8.210 nan 0.000 0.539 144 T N 7.982 122.533 114.554 -0.005 0.000 2.775 144 T HA 0.350 4.736 4.350 0.061 0.000 0.287 144 T C 0.441 175.151 174.700 0.017 0.000 0.909 144 T CA 0.003 62.106 62.100 0.004 0.000 1.081 144 T CB -0.394 68.477 68.868 0.004 0.000 0.891 144 T HN 0.254 nan 8.240 nan 0.000 0.544 145 I N 3.677 124.259 120.570 0.019 0.000 2.321 145 I HA 0.237 4.444 4.170 0.061 0.000 0.291 145 I C 0.497 176.635 176.117 0.035 0.000 0.998 145 I CA -0.446 60.875 61.300 0.034 0.000 1.227 145 I CB 1.290 39.305 38.000 0.026 0.000 1.368 145 I HN 0.424 nan 8.210 nan 0.000 0.466 146 T N 6.811 121.393 114.554 0.047 0.000 2.770 146 T HA 0.480 4.866 4.350 0.061 0.000 0.283 146 T C 0.014 174.764 174.700 0.083 0.000 0.988 146 T CA -0.446 61.688 62.100 0.056 0.000 0.957 146 T CB 1.013 69.902 68.868 0.036 0.000 0.930 146 T HN 0.169 nan 8.240 nan 0.000 0.443 147 I N 4.026 124.671 120.570 0.124 0.000 2.325 147 I HA 0.292 4.499 4.170 0.061 0.000 0.291 147 I C -0.003 176.211 176.117 0.161 0.000 1.019 147 I CA -0.690 60.712 61.300 0.170 0.000 1.302 147 I CB 0.849 38.978 38.000 0.215 0.000 1.401 147 I HN 0.311 nan 8.210 nan 0.000 0.485 148 V N 7.366 127.357 119.914 0.127 0.000 2.334 148 V HA 0.339 4.495 4.120 0.061 0.000 0.281 148 V C 0.533 176.689 176.094 0.104 0.000 1.016 148 V CA -0.889 61.465 62.300 0.091 0.000 0.832 148 V CB 1.108 32.967 31.823 0.060 0.000 0.999 148 V HN 0.679 nan 8.190 nan 0.000 0.439 149 N N 3.580 122.348 118.700 0.113 0.000 2.379 149 N HA 0.187 4.964 4.740 0.061 0.000 0.260 149 N C 1.407 176.965 175.510 0.081 0.000 1.254 149 N CA -0.507 52.605 53.050 0.102 0.000 0.958 149 N CB 1.114 39.676 38.487 0.125 0.000 1.208 149 N HN 0.677 nan 8.380 nan 0.000 0.532 150 R N 0.167 120.715 120.500 0.080 0.000 2.193 150 R HA -0.106 4.270 4.340 0.061 0.000 0.229 150 R C 0.337 176.671 176.300 0.056 0.000 1.110 150 R CA 1.585 57.731 56.100 0.077 0.000 0.988 150 R CB -0.322 30.032 30.300 0.089 0.000 0.871 150 R HN 0.520 nan 8.270 nan 0.000 0.458 151 D N -0.491 119.939 120.400 0.051 0.000 2.328 151 D HA 0.100 4.777 4.640 0.061 0.000 0.221 151 D C 1.112 177.424 176.300 0.020 0.000 1.072 151 D CA 0.448 54.468 54.000 0.035 0.000 0.850 151 D CB 0.387 41.208 40.800 0.034 0.000 0.922 151 D HN 0.410 nan 8.370 nan 0.000 0.516 152 G N -0.055 108.758 108.800 0.022 0.000 2.205 152 G HA2 -0.288 3.708 3.960 0.061 0.000 0.261 152 G HA3 -0.288 3.708 3.960 0.061 0.000 0.261 152 G C 0.470 175.351 174.900 -0.031 0.000 0.980 152 G CA 0.401 45.502 45.100 0.002 0.000 0.632 152 G HN 0.453 nan 8.290 nan 0.000 0.533 153 T N 3.261 117.791 114.554 -0.041 0.000 2.867 153 T HA 0.424 4.810 4.350 0.061 0.000 0.297 153 T C 0.724 175.284 174.700 -0.233 0.000 0.989 153 T CA 0.122 62.136 62.100 -0.144 0.000 1.159 153 T CB 0.594 69.402 68.868 -0.100 0.000 0.928 153 T HN 0.408 nan 8.240 nan 0.000 0.538 154 R N 2.904 123.188 120.500 -0.361 0.000 2.474 154 R HA 0.430 4.807 4.340 0.061 0.000 0.295 154 R C -1.176 174.769 176.300 -0.592 0.000 0.980 154 R CA -0.556 55.365 56.100 -0.299 0.000 0.934 154 R CB 0.958 31.161 30.300 -0.161 0.000 1.101 154 R HN 0.639 nan 8.270 nan 0.000 0.469 155 Y N 0.328 120.637 120.300 0.014 0.000 2.373 155 Y HA 0.373 4.959 4.550 0.060 0.000 0.336 155 Y C -0.225 175.679 175.900 0.006 0.000 0.979 155 Y CA -0.946 57.160 58.100 0.009 0.000 1.080 155 Y CB 2.378 40.843 38.460 0.009 0.000 1.190 155 Y HN 0.186 nan 8.280 nan 0.000 0.446 156 V N 3.699 123.688 119.914 0.125 0.000 2.680 156 V HA 0.626 4.782 4.120 0.061 0.000 0.309 156 V C -0.696 175.431 176.094 0.054 0.000 1.052 156 V CA -0.855 61.484 62.300 0.065 0.000 0.908 156 V CB 1.699 33.539 31.823 0.028 0.000 1.001 156 V HN 0.803 nan 8.190 nan 0.000 0.431 157 Q N 2.291 122.110 119.800 0.031 0.000 2.565 157 Q HA 0.637 5.014 4.340 0.061 0.000 0.294 157 Q C -1.771 174.231 176.000 0.003 0.000 1.005 157 Q CA -1.249 54.563 55.803 0.015 0.000 0.771 157 Q CB 2.715 31.455 28.738 0.004 0.000 1.486 157 Q HN 0.434 nan 8.270 nan 0.000 0.422 158 K N 0.326 120.724 120.400 -0.002 0.000 2.235 158 K HA 0.777 5.134 4.320 0.061 0.000 0.266 158 K C -0.507 176.080 176.600 -0.023 0.000 0.980 158 K CA 0.061 56.342 56.287 -0.009 0.000 0.849 158 K CB 1.506 34.005 32.500 -0.003 0.000 1.098 158 K HN 0.912 nan 8.250 nan 0.000 0.445 159 G N 1.293 110.066 108.800 -0.045 0.000 2.364 159 G HA2 0.312 4.309 3.960 0.061 0.000 0.286 159 G HA3 0.312 4.309 3.960 0.061 0.000 0.286 159 G C -1.704 173.098 174.900 -0.164 0.000 1.241 159 G CA -0.326 44.721 45.100 -0.089 0.000 0.887 159 G HN 0.370 nan 8.290 nan 0.000 0.484 160 E N -1.824 118.156 120.200 -0.366 0.000 2.390 160 E HA 0.595 4.981 4.350 0.061 0.000 0.280 160 E C -0.828 175.150 176.600 -1.036 0.000 0.992 160 E CA -0.710 55.348 56.400 -0.570 0.000 0.790 160 E CB 1.436 30.883 29.700 -0.422 0.000 1.248 160 E HN 0.862 nan 8.360 nan 0.000 0.447 161 Y N 0.474 120.348 120.300 -0.710 0.000 2.476 161 Y HA 0.546 5.132 4.550 0.060 0.000 0.261 161 Y C 0.294 176.125 175.900 -0.115 0.000 1.077 161 Y CA -0.672 57.082 58.100 -0.576 0.000 1.240 161 Y CB 0.407 38.690 38.460 -0.295 0.000 1.317 161 Y HN 0.147 nan 8.280 nan 0.000 0.540 162 R N 0.944 121.147 120.500 -0.496 0.000 2.298 162 R HA 0.325 4.702 4.340 0.061 0.000 0.310 162 R C 0.248 176.629 176.300 0.136 0.000 1.068 162 R CA 0.399 56.385 56.100 -0.189 0.000 0.957 162 R CB 1.242 31.339 30.300 -0.339 0.000 1.003 162 R HN 0.156 nan 8.270 nan 0.000 0.454 163 T N 0.873 115.515 114.554 0.146 0.000 2.985 163 T HA 0.070 4.457 4.350 0.061 0.000 0.254 163 T C -0.009 174.723 174.700 0.054 0.000 1.021 163 T CA 0.082 62.262 62.100 0.134 0.000 0.957 163 T CB 0.125 69.075 68.868 0.136 0.000 1.047 163 T HN 0.360 nan 8.240 nan 0.000 0.511 164 N N 1.761 120.486 118.700 0.041 0.000 2.424 164 N HA 0.269 5.046 4.740 0.061 0.000 0.271 164 N C -2.015 173.508 175.510 0.021 0.000 0.985 164 N CA -2.027 51.036 53.050 0.021 0.000 0.921 164 N CB 2.510 41.007 38.487 0.015 0.000 1.149 164 N HN -0.020 nan 8.380 nan 0.000 0.492 165 P HA -0.113 nan 4.420 nan 0.000 0.218 165 P C 0.555 177.887 177.300 0.054 0.000 1.149 165 P CA 1.140 64.260 63.100 0.033 0.000 0.817 165 P CB 0.531 32.240 31.700 0.016 0.000 0.785 166 E N 0.107 120.323 120.200 0.028 0.000 2.209 166 E HA -0.165 4.221 4.350 0.061 0.000 0.196 166 E C 1.222 177.868 176.600 0.077 0.000 0.993 166 E CA 1.008 57.432 56.400 0.039 0.000 0.819 166 E CB -0.349 29.356 29.700 0.008 0.000 0.745 166 E HN 0.418 nan 8.360 nan 0.000 0.477 167 D N 0.127 120.557 120.400 0.051 0.000 2.240 167 D HA 0.039 4.715 4.640 0.061 0.000 0.206 167 D C 2.073 178.390 176.300 0.028 0.000 0.963 167 D CA 0.319 54.342 54.000 0.037 0.000 0.863 167 D CB 0.063 40.870 40.800 0.013 0.000 0.973 167 D HN 0.196 nan 8.370 nan 0.000 0.501 168 I N -0.073 120.517 120.570 0.033 0.000 2.235 168 I HA -0.144 4.063 4.170 0.061 0.000 0.241 168 I C 1.498 177.647 176.117 0.053 0.000 1.085 168 I CA 0.373 61.683 61.300 0.017 0.000 1.378 168 I CB -0.228 37.782 38.000 0.017 0.000 1.076 168 I HN -0.064 nan 8.210 nan 0.000 0.415 169 Y N 0.000 120.290 120.300 -0.017 0.000 2.660 169 Y HA 0.000 4.586 4.550 0.060 0.000 0.201 169 Y CA 0.000 58.094 58.100 -0.010 0.000 1.940 169 Y CB 0.000 38.456 38.460 -0.007 0.000 1.050 169 Y HN 0.000 nan 8.280 nan 0.000 0.758