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 1y1o_1_D DATA FIRST_RESID 32 DATA SEQUENCE TLEDDLNATN EYYRERGIAV IHKKPTPVQI VRVDYPKRSA AVITEAYFRQ DATA SEQUENCE ASTTDYNGVY RGKYIDFEAK ETKNKTAFPL KNFHAHQIRH XEQVVAHGGI DATA SEQUENCE CFAILRFSLL NETYLLDASH LIAWWNKQEA GGRKSIPKQE IERHGHSIPL DATA SEQUENCE GYQPRLDYIS VVDNVYF 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 32 T HA 0.000 nan 4.350 nan 0.000 0.228 32 T C 0.000 174.730 174.700 0.050 0.000 1.109 32 T CA 0.000 62.123 62.100 0.039 0.000 1.349 32 T CB 0.000 68.892 68.868 0.040 0.000 0.612 33 L N 1.214 122.472 121.223 0.058 0.000 2.042 33 L HA 0.101 4.441 4.340 0.000 0.000 0.210 33 L C 2.634 179.557 176.870 0.089 0.000 1.076 33 L CA 2.694 57.575 54.840 0.068 0.000 0.749 33 L CB -0.851 41.255 42.059 0.078 0.000 0.893 33 L HN 0.966 nan 8.230 nan 0.000 0.432 34 E N -0.937 119.329 120.200 0.109 0.000 2.085 34 E HA -0.261 4.090 4.350 0.000 0.000 0.194 34 E C 1.666 178.344 176.600 0.131 0.000 0.994 34 E CA 1.587 58.080 56.400 0.155 0.000 0.801 34 E CB -0.079 29.703 29.700 0.137 0.000 0.743 34 E HN 0.551 nan 8.360 nan 0.000 0.453 35 D N 0.744 121.196 120.400 0.087 0.000 2.097 35 D HA -0.153 4.487 4.640 0.000 0.000 0.195 35 D C 1.553 177.892 176.300 0.066 0.000 0.989 35 D CA 1.223 55.265 54.000 0.070 0.000 0.827 35 D CB -0.422 40.407 40.800 0.049 0.000 0.966 35 D HN 0.238 nan 8.370 nan 0.000 0.456 36 D N 0.073 120.506 120.400 0.055 0.000 2.178 36 D HA -0.069 4.571 4.640 0.000 0.000 0.201 36 D C 2.234 178.561 176.300 0.045 0.000 0.980 36 D CA 0.311 54.334 54.000 0.037 0.000 0.842 36 D CB -0.157 40.660 40.800 0.028 0.000 0.948 36 D HN 0.226 nan 8.370 nan 0.000 0.472 37 L N 0.489 121.756 121.223 0.075 0.000 2.131 37 L HA -0.065 4.275 4.340 0.000 0.000 0.206 37 L C 2.261 179.216 176.870 0.143 0.000 1.087 37 L CA 0.600 55.493 54.840 0.089 0.000 0.767 37 L CB -0.345 41.720 42.059 0.011 0.000 0.917 37 L HN 0.087 nan 8.230 nan 0.000 0.441 38 N N 0.906 119.700 118.700 0.157 0.000 2.084 38 N HA -0.215 4.525 4.740 0.000 0.000 0.190 38 N C 1.834 177.404 175.510 0.100 0.000 1.030 38 N CA 1.719 54.860 53.050 0.151 0.000 0.849 38 N CB 0.132 38.697 38.487 0.129 0.000 1.012 38 N HN 0.284 nan 8.380 nan 0.000 0.423 39 A N 0.267 123.128 122.820 0.067 0.000 1.933 39 A HA -0.089 4.232 4.320 0.000 0.000 0.218 39 A C 2.381 179.969 177.584 0.007 0.000 1.175 39 A CA 2.005 54.067 52.037 0.042 0.000 0.628 39 A CB -1.085 17.929 19.000 0.024 0.000 0.814 39 A HN 0.472 nan 8.150 nan 0.000 0.444 40 T N 0.805 115.336 114.554 -0.037 0.000 2.708 40 T HA -0.129 4.222 4.350 0.000 0.000 0.266 40 T C 1.816 176.388 174.700 -0.213 0.000 1.037 40 T CA 1.547 63.528 62.100 -0.200 0.000 1.146 40 T CB -0.397 68.376 68.868 -0.159 0.000 0.865 40 T HN 0.506 nan 8.240 nan 0.000 0.435 41 N N 0.915 119.640 118.700 0.041 0.000 2.244 41 N HA -0.053 4.687 4.740 0.000 0.000 0.183 41 N C 1.911 177.475 175.510 0.089 0.000 1.016 41 N CA 0.680 53.824 53.050 0.158 0.000 0.866 41 N CB -0.232 38.395 38.487 0.233 0.000 0.980 41 N HN 0.325 nan 8.380 nan 0.000 0.430 42 E N 0.243 120.482 120.200 0.064 0.000 2.046 42 E HA -0.128 4.223 4.350 0.000 0.000 0.190 42 E C 1.757 178.390 176.600 0.056 0.000 0.982 42 E CA 0.464 56.898 56.400 0.057 0.000 0.800 42 E CB -0.351 29.389 29.700 0.067 0.000 0.756 42 E HN 0.413 nan 8.360 nan 0.000 0.449 43 Y N 0.498 120.754 120.300 -0.073 0.000 2.114 43 Y HA -0.329 4.221 4.550 0.001 0.000 0.282 43 Y C 2.108 178.003 175.900 -0.008 0.000 1.165 43 Y CA 1.914 59.961 58.100 -0.087 0.000 1.148 43 Y CB -0.475 37.869 38.460 -0.194 0.000 0.972 43 Y HN 0.067 nan 8.280 nan 0.000 0.504 44 Y N 0.249 120.553 120.300 0.007 0.000 2.181 44 Y HA -0.160 4.390 4.550 0.000 0.000 0.288 44 Y C 2.616 178.451 175.900 -0.108 0.000 1.146 44 Y CA 1.474 59.525 58.100 -0.081 0.000 1.164 44 Y CB -0.780 37.655 38.460 -0.042 0.000 0.982 44 Y HN 0.117 nan 8.280 nan 0.000 0.515 45 R N -0.220 120.332 120.500 0.088 0.000 2.092 45 R HA -0.122 4.218 4.340 0.000 0.000 0.231 45 R C 1.915 178.209 176.300 -0.010 0.000 1.119 45 R CA 1.226 57.345 56.100 0.031 0.000 0.970 45 R CB -0.115 30.191 30.300 0.010 0.000 0.864 45 R HN 0.232 nan 8.270 nan 0.000 0.440 46 E N 0.290 120.458 120.200 -0.053 0.000 2.150 46 E HA -0.097 4.253 4.350 0.000 0.000 0.193 46 E C 1.699 178.226 176.600 -0.122 0.000 0.985 46 E CA 0.889 57.243 56.400 -0.076 0.000 0.814 46 E CB 0.065 29.718 29.700 -0.077 0.000 0.752 46 E HN 0.150 nan 8.360 nan 0.000 0.466 47 R N -0.428 119.949 120.500 -0.205 0.000 2.317 47 R HA 0.137 4.477 4.340 0.000 0.000 0.208 47 R C 0.967 177.212 176.300 -0.092 0.000 0.914 47 R CA 0.567 56.547 56.100 -0.201 0.000 1.060 47 R CB -0.004 30.065 30.300 -0.385 0.000 1.015 47 R HN 0.216 nan 8.270 nan 0.000 0.498 48 G N 1.649 110.419 108.800 -0.050 0.000 2.198 48 G HA2 -0.267 3.693 3.960 0.000 0.000 0.260 48 G HA3 -0.267 3.693 3.960 0.000 0.000 0.260 48 G C 0.789 175.687 174.900 -0.004 0.000 1.025 48 G CA 0.453 45.544 45.100 -0.015 0.000 0.769 48 G HN 0.380 nan 8.290 nan 0.000 0.507 49 I N -0.227 120.343 120.570 -0.001 0.000 2.400 49 I HA 0.392 4.563 4.170 0.000 0.000 0.248 49 I C 1.489 177.621 176.117 0.026 0.000 1.109 49 I CA 1.401 62.694 61.300 -0.012 0.000 1.425 49 I CB 0.014 37.979 38.000 -0.059 0.000 1.094 49 I HN 0.580 nan 8.210 nan 0.000 0.425 50 A N -0.159 122.668 122.820 0.013 0.000 2.612 50 A HA 0.616 4.936 4.320 0.000 0.000 0.293 50 A C -1.275 176.366 177.584 0.095 0.000 1.075 50 A CA -0.354 51.728 52.037 0.076 0.000 0.680 50 A CB 1.433 20.352 19.000 -0.135 0.000 1.279 50 A HN -0.181 nan 8.150 nan 0.000 0.411 51 V N 2.133 122.122 119.914 0.124 0.000 2.250 51 V HA 0.427 4.548 4.120 0.000 0.000 0.268 51 V C -0.631 175.534 176.094 0.119 0.000 1.043 51 V CA 0.168 62.533 62.300 0.108 0.000 0.814 51 V CB -0.169 31.737 31.823 0.138 0.000 1.072 51 V HN 0.588 nan 8.190 nan 0.000 0.451 52 I N 4.074 124.677 120.570 0.055 0.000 2.436 52 I HA 0.546 4.716 4.170 0.000 0.000 0.289 52 I C -0.414 175.660 176.117 -0.072 0.000 1.010 52 I CA -0.401 60.968 61.300 0.115 0.000 1.098 52 I CB 1.779 39.972 38.000 0.322 0.000 1.266 52 I HN 0.475 nan 8.210 nan 0.000 0.434 53 H N 4.690 123.847 119.070 0.146 0.000 2.622 53 H HA 0.341 4.897 4.556 0.000 0.000 0.363 53 H C -0.765 174.591 175.328 0.047 0.000 1.151 53 H CA -0.971 55.142 56.048 0.109 0.000 1.184 53 H CB 2.597 32.392 29.762 0.054 0.000 1.643 53 H HN 0.424 nan 8.280 nan 0.000 0.531 54 K N 2.343 122.813 120.400 0.116 0.000 2.368 54 K HA 0.068 4.388 4.320 0.000 0.000 0.282 54 K C -0.249 176.255 176.600 -0.159 0.000 1.035 54 K CA -0.319 55.822 56.287 -0.243 0.000 0.973 54 K CB 0.556 32.894 32.500 -0.271 0.000 0.957 54 K HN 0.439 nan 8.250 nan 0.000 0.474 55 K N 5.060 125.311 120.400 -0.248 0.000 2.412 55 K HA 0.101 4.421 4.320 0.000 0.000 0.281 55 K C -2.209 174.315 176.600 -0.128 0.000 1.027 55 K CA -1.472 54.725 56.287 -0.149 0.000 0.989 55 K CB 0.372 32.777 32.500 -0.158 0.000 0.935 55 K HN 0.480 nan 8.250 nan 0.000 0.475 56 P HA -0.015 nan 4.420 nan 0.000 0.269 56 P C -0.733 176.539 177.300 -0.047 0.000 1.209 56 P CA -0.123 62.946 63.100 -0.052 0.000 0.776 56 P CB 0.321 31.999 31.700 -0.037 0.000 0.876 57 T N 4.529 119.070 114.554 -0.020 0.000 2.905 57 T HA 0.129 4.479 4.350 0.000 0.000 0.299 57 T C -1.957 172.763 174.700 0.032 0.000 1.024 57 T CA -0.364 61.746 62.100 0.018 0.000 1.151 57 T CB -0.831 68.084 68.868 0.078 0.000 0.987 57 T HN 0.361 nan 8.240 nan 0.000 0.535 58 P HA 0.514 nan 4.420 nan 0.000 0.286 58 P C -0.986 176.346 177.300 0.053 0.000 1.269 58 P CA -0.574 62.538 63.100 0.020 0.000 0.787 58 P CB 1.064 32.759 31.700 -0.009 0.000 0.920 59 V N 2.846 122.758 119.914 -0.004 0.000 2.841 59 V HA 0.399 4.519 4.120 0.000 0.000 0.310 59 V C -1.097 174.969 176.094 -0.046 0.000 1.090 59 V CA -0.797 61.469 62.300 -0.056 0.000 0.930 59 V CB 2.161 33.878 31.823 -0.177 0.000 1.014 59 V HN 0.594 nan 8.190 nan 0.000 0.425 60 Q N 5.109 124.893 119.800 -0.027 0.000 2.360 60 Q HA 0.508 4.848 4.340 0.000 0.000 0.254 60 Q C -1.148 174.836 176.000 -0.028 0.000 0.975 60 Q CA -0.531 55.274 55.803 0.004 0.000 0.912 60 Q CB 1.133 29.911 28.738 0.066 0.000 1.212 60 Q HN 0.833 nan 8.270 nan 0.000 0.452 61 I N 4.809 125.354 120.570 -0.042 0.000 2.325 61 I HA 0.058 4.228 4.170 0.000 0.000 0.291 61 I C 0.678 176.778 176.117 -0.029 0.000 1.019 61 I CA -0.312 60.946 61.300 -0.070 0.000 1.302 61 I CB 1.350 39.312 38.000 -0.063 0.000 1.401 61 I HN 0.562 nan 8.210 nan 0.000 0.485 62 V N 5.529 125.417 119.914 -0.044 0.000 2.602 62 V HA 0.194 4.314 4.120 0.000 0.000 0.235 62 V C 0.898 176.980 176.094 -0.020 0.000 1.087 62 V CA 0.524 62.827 62.300 0.004 0.000 1.117 62 V CB -0.253 31.607 31.823 0.062 0.000 0.820 62 V HN 0.605 nan 8.190 nan 0.000 0.490 63 R N -0.112 120.349 120.500 -0.064 0.000 2.514 63 R HA 0.714 5.054 4.340 0.000 0.000 0.301 63 R C -1.396 174.833 176.300 -0.120 0.000 0.962 63 R CA -0.196 55.864 56.100 -0.067 0.000 0.882 63 R CB 2.490 32.752 30.300 -0.063 0.000 1.143 63 R HN 0.221 nan 8.270 nan 0.000 0.452 64 V N 2.013 121.841 119.914 -0.143 0.000 2.932 64 V HA 0.446 4.567 4.120 0.000 0.000 0.307 64 V C -1.846 173.994 176.094 -0.424 0.000 1.147 64 V CA -0.735 61.380 62.300 -0.307 0.000 0.951 64 V CB 2.335 33.936 31.823 -0.370 0.000 1.031 64 V HN 0.921 nan 8.190 nan 0.000 0.426 65 D N 4.095 124.218 120.400 -0.461 0.000 2.340 65 D HA 0.598 5.239 4.640 0.000 0.000 0.243 65 D C -1.342 174.590 176.300 -0.614 0.000 0.988 65 D CA -0.488 53.264 54.000 -0.414 0.000 0.959 65 D CB 1.372 42.090 40.800 -0.136 0.000 1.226 65 D HN 0.527 nan 8.370 nan 0.000 0.509 66 Y N -0.561 119.727 120.300 -0.019 0.000 2.705 66 Y HA 0.339 4.889 4.550 0.000 0.000 0.355 66 Y C -2.181 173.710 175.900 -0.015 0.000 1.039 66 Y CA -1.952 56.138 58.100 -0.018 0.000 1.233 66 Y CB 0.740 39.191 38.460 -0.016 0.000 1.103 66 Y HN 0.192 nan 8.280 nan 0.000 0.624 67 P HA 0.179 nan 4.420 nan 0.000 0.271 67 P C 0.333 177.664 177.300 0.051 0.000 1.218 67 P CA -0.307 62.819 63.100 0.044 0.000 0.780 67 P CB 1.766 33.471 31.700 0.009 0.000 0.901 68 K N 1.571 121.993 120.400 0.037 0.000 2.001 68 K HA -0.170 4.150 4.320 0.000 0.000 0.223 68 K C 0.829 177.444 176.600 0.026 0.000 1.055 68 K CA 1.730 58.035 56.287 0.030 0.000 0.965 68 K CB -0.192 32.319 32.500 0.018 0.000 0.730 68 K HN 0.378 nan 8.250 nan 0.000 0.449 69 R N 0.439 120.950 120.500 0.018 0.000 2.868 69 R HA 0.185 4.525 4.340 0.000 0.000 0.289 69 R C -1.328 174.979 176.300 0.012 0.000 1.443 69 R CA -0.278 55.831 56.100 0.015 0.000 1.651 69 R CB 1.226 31.532 30.300 0.010 0.000 1.242 69 R HN 0.272 nan 8.270 nan 0.000 0.621 70 S N -1.383 114.326 115.700 0.015 0.000 2.636 70 S HA 0.648 5.118 4.470 0.000 0.000 0.268 70 S C -0.692 173.913 174.600 0.009 0.000 1.159 70 S CA -1.043 57.162 58.200 0.007 0.000 0.815 70 S CB 0.949 64.148 63.200 -0.000 0.000 1.130 70 S HN 0.243 nan 8.310 nan 0.000 0.471 71 A N 0.679 123.496 122.820 -0.004 0.000 2.498 71 A HA 0.630 4.950 4.320 0.000 0.000 0.239 71 A C 0.881 178.449 177.584 -0.027 0.000 1.068 71 A CA 0.140 52.171 52.037 -0.009 0.000 0.766 71 A CB -0.823 18.165 19.000 -0.020 0.000 1.003 71 A HN 1.946 nan 8.150 nan 0.000 0.497 72 A N 1.961 124.767 122.820 -0.024 0.000 2.511 72 A HA 0.478 4.798 4.320 0.000 0.000 0.242 72 A C 0.066 177.554 177.584 -0.161 0.000 1.069 72 A CA -0.002 51.962 52.037 -0.121 0.000 0.763 72 A CB -0.178 18.768 19.000 -0.090 0.000 1.001 72 A HN 1.309 nan 8.150 nan 0.000 0.498 73 V N 4.252 124.030 119.914 -0.227 0.000 2.409 73 V HA 0.293 4.413 4.120 0.000 0.000 0.291 73 V C 0.047 176.014 176.094 -0.212 0.000 1.020 73 V CA -0.338 61.856 62.300 -0.176 0.000 0.848 73 V CB 1.236 32.979 31.823 -0.133 0.000 0.990 73 V HN 0.712 nan 8.190 nan 0.000 0.430 74 I N 4.527 124.992 120.570 -0.175 0.000 2.452 74 I HA 0.173 4.343 4.170 0.000 0.000 0.287 74 I C 1.492 177.509 176.117 -0.166 0.000 1.079 74 I CA 0.297 61.490 61.300 -0.178 0.000 1.387 74 I CB 1.440 39.341 38.000 -0.165 0.000 1.404 74 I HN 0.890 nan 8.210 nan 0.000 0.522 75 T N 0.848 115.302 114.554 -0.166 0.000 2.990 75 T HA 0.201 4.551 4.350 0.000 0.000 0.249 75 T C 0.456 175.058 174.700 -0.164 0.000 1.039 75 T CA -0.114 61.900 62.100 -0.144 0.000 1.036 75 T CB 0.357 69.155 68.868 -0.117 0.000 0.994 75 T HN 0.595 nan 8.240 nan 0.000 0.489 76 E N 0.204 120.286 120.200 -0.197 0.000 2.287 76 E HA 0.617 4.968 4.350 0.000 0.000 0.274 76 E C -1.821 174.554 176.600 -0.374 0.000 0.896 76 E CA -0.696 55.534 56.400 -0.283 0.000 0.788 76 E CB 1.927 31.519 29.700 -0.180 0.000 1.244 76 E HN 0.471 nan 8.360 nan 0.000 0.408 77 A N 3.449 125.905 122.820 -0.606 0.000 2.604 77 A HA 0.677 4.997 4.320 0.000 0.000 0.295 77 A C -2.123 174.933 177.584 -0.879 0.000 1.067 77 A CA -0.611 51.079 52.037 -0.578 0.000 0.683 77 A CB 0.898 19.680 19.000 -0.362 0.000 1.281 77 A HN 0.502 nan 8.150 nan 0.000 0.407 78 Y N -0.462 119.720 120.300 -0.196 0.000 2.524 78 Y HA 0.672 5.222 4.550 0.000 0.000 0.344 78 Y C -0.368 175.399 175.900 -0.223 0.000 1.012 78 Y CA -0.906 57.084 58.100 -0.183 0.000 1.068 78 Y CB 1.368 39.789 38.460 -0.065 0.000 1.249 78 Y HN 0.561 nan 8.280 nan 0.000 0.468 79 F N 2.566 122.580 119.950 0.107 0.000 2.456 79 F HA 0.389 4.917 4.527 0.000 0.000 0.358 79 F C 0.702 176.520 175.800 0.029 0.000 1.095 79 F CA -0.570 57.452 58.000 0.036 0.000 1.216 79 F CB 0.537 39.545 39.000 0.014 0.000 1.125 79 F HN 0.384 nan 8.300 nan 0.000 0.549 80 R N 1.776 122.382 120.500 0.177 0.000 2.700 80 R HA 0.589 4.929 4.340 0.000 0.000 0.253 80 R C -1.059 175.254 176.300 0.023 0.000 1.091 80 R CA -1.230 54.914 56.100 0.073 0.000 1.104 80 R CB 0.621 30.933 30.300 0.020 0.000 1.202 80 R HN 0.518 nan 8.270 nan 0.000 0.532 81 Q N 0.370 120.140 119.800 -0.050 0.000 2.286 81 Q HA 0.348 4.688 4.340 0.000 0.000 0.257 81 Q C -0.449 175.469 176.000 -0.136 0.000 0.941 81 Q CA -0.519 55.214 55.803 -0.117 0.000 0.912 81 Q CB 1.518 30.153 28.738 -0.173 0.000 1.192 81 Q HN 0.649 nan 8.270 nan 0.000 0.410 82 A N 1.697 124.441 122.820 -0.127 0.000 2.450 82 A HA 0.171 4.491 4.320 0.000 0.000 0.255 82 A C 0.836 178.326 177.584 -0.157 0.000 1.096 82 A CA -0.220 51.744 52.037 -0.121 0.000 0.778 82 A CB 0.221 19.164 19.000 -0.095 0.000 1.031 82 A HN 0.878 nan 8.150 nan 0.000 0.494 83 S N 1.261 116.871 115.700 -0.150 0.000 2.593 83 S HA 0.205 4.675 4.470 0.000 0.000 0.217 83 S C 0.692 175.268 174.600 -0.040 0.000 0.966 83 S CA 0.630 58.776 58.200 -0.090 0.000 0.914 83 S CB -0.192 62.980 63.200 -0.046 0.000 0.776 83 S HN 0.959 nan 8.310 nan 0.000 0.523 84 T N 1.851 116.304 114.554 -0.168 0.000 2.841 84 T HA 0.533 4.883 4.350 0.000 0.000 0.296 84 T C -0.246 174.318 174.700 -0.227 0.000 1.166 84 T CA -0.188 61.667 62.100 -0.408 0.000 1.007 84 T CB 1.491 69.995 68.868 -0.608 0.000 1.253 84 T HN 0.370 nan 8.240 nan 0.000 0.511 85 T N 0.824 115.259 114.554 -0.198 0.000 2.748 85 T HA 0.254 4.604 4.350 0.000 0.000 0.304 85 T C 0.437 175.051 174.700 -0.144 0.000 1.041 85 T CA -0.195 61.872 62.100 -0.055 0.000 1.033 85 T CB 0.193 69.094 68.868 0.055 0.000 0.995 85 T HN 0.526 nan 8.240 nan 0.000 0.536 86 D N -0.761 119.535 120.400 -0.173 0.000 2.271 86 D HA 0.122 4.762 4.640 0.000 0.000 0.206 86 D C -0.286 175.604 176.300 -0.685 0.000 0.967 86 D CA 1.001 54.766 54.000 -0.393 0.000 0.867 86 D CB -0.067 40.465 40.800 -0.446 0.000 0.960 86 D HN 0.616 nan 8.370 nan 0.000 0.509 87 Y N 0.444 120.460 120.300 -0.473 0.000 2.409 87 Y HA 0.404 4.954 4.550 0.000 0.000 0.343 87 Y C 0.291 175.849 175.900 -0.570 0.000 0.973 87 Y CA -1.257 56.439 58.100 -0.672 0.000 1.064 87 Y CB 1.504 39.034 38.460 -1.550 0.000 1.207 87 Y HN -0.183 nan 8.280 nan 0.000 0.452 88 N N 0.272 118.861 118.700 -0.185 0.000 2.708 88 N HA 0.840 5.581 4.740 0.000 0.000 0.257 88 N C -0.698 174.799 175.510 -0.022 0.000 1.373 88 N CA -0.365 52.582 53.050 -0.173 0.000 0.843 88 N CB 1.947 40.347 38.487 -0.145 0.000 1.503 88 N HN 0.877 nan 8.380 nan 0.000 0.504 89 G N -1.239 107.523 108.800 -0.063 0.000 2.356 89 G HA2 0.476 4.437 3.960 0.000 0.000 0.281 89 G HA3 0.476 4.437 3.960 0.000 0.000 0.281 89 G C -2.090 172.862 174.900 0.087 0.000 1.246 89 G CA 0.044 45.196 45.100 0.088 0.000 0.889 89 G HN 1.063 nan 8.290 nan 0.000 0.486 90 V N -0.268 119.743 119.914 0.162 0.000 2.823 90 V HA 0.882 5.002 4.120 0.000 0.000 0.312 90 V C -1.880 174.359 176.094 0.241 0.000 1.072 90 V CA -0.798 61.614 62.300 0.186 0.000 0.937 90 V CB 1.853 33.773 31.823 0.161 0.000 1.013 90 V HN 1.455 nan 8.190 nan 0.000 0.430 91 Y N 5.678 126.031 120.300 0.089 0.000 2.313 91 Y HA 0.534 5.084 4.550 0.000 0.000 0.320 91 Y C 0.217 176.154 175.900 0.061 0.000 1.171 91 Y CA -1.039 57.085 58.100 0.039 0.000 1.093 91 Y CB 1.143 39.629 38.460 0.043 0.000 1.224 91 Y HN 0.829 nan 8.280 nan 0.000 0.421 92 R N 4.315 124.466 120.500 -0.582 0.000 3.322 92 R HA -0.215 4.125 4.340 0.000 0.000 0.253 92 R C 1.093 177.339 176.300 -0.089 0.000 0.987 92 R CA 1.352 57.158 56.100 -0.490 0.000 0.666 92 R CB -1.610 28.097 30.300 -0.988 0.000 1.072 92 R HN 1.640 nan 8.270 nan 0.000 0.447 93 G N -1.135 107.658 108.800 -0.010 0.000 2.184 93 G HA2 -0.361 3.599 3.960 0.000 0.000 0.264 93 G HA3 -0.361 3.599 3.960 0.000 0.000 0.264 93 G C 0.089 175.070 174.900 0.135 0.000 0.975 93 G CA 0.876 46.016 45.100 0.068 0.000 0.642 93 G HN 0.267 nan 8.290 nan 0.000 0.536 94 K N -0.473 120.043 120.400 0.193 0.000 2.118 94 K HA 0.505 4.826 4.320 0.000 0.000 0.254 94 K C -0.606 176.150 176.600 0.260 0.000 0.961 94 K CA -1.039 55.387 56.287 0.232 0.000 0.876 94 K CB 1.570 34.235 32.500 0.275 0.000 1.077 94 K HN 0.198 nan 8.250 nan 0.000 0.440 95 Y N 2.861 123.229 120.300 0.114 0.000 2.336 95 Y HA 0.216 4.766 4.550 0.000 0.000 0.335 95 Y C -0.494 175.479 175.900 0.121 0.000 1.046 95 Y CA -0.621 57.545 58.100 0.109 0.000 1.198 95 Y CB 0.465 38.967 38.460 0.070 0.000 1.182 95 Y HN 0.288 nan 8.280 nan 0.000 0.502 96 I N 6.476 126.840 120.570 -0.344 0.000 2.441 96 I HA 0.335 4.505 4.170 0.000 0.000 0.295 96 I C -0.673 175.123 176.117 -0.535 0.000 0.994 96 I CA -0.892 60.281 61.300 -0.212 0.000 1.144 96 I CB 1.490 39.571 38.000 0.135 0.000 1.314 96 I HN 0.652 nan 8.210 nan 0.000 0.445 97 D N 6.940 127.113 120.400 -0.378 0.000 2.891 97 D HA 0.486 5.126 4.640 0.000 0.000 0.224 97 D C -1.612 174.499 176.300 -0.314 0.000 1.321 97 D CA -0.116 53.675 54.000 -0.348 0.000 0.929 97 D CB 1.936 42.631 40.800 -0.176 0.000 1.551 97 D HN 0.286 nan 8.370 nan 0.000 0.574 98 F N 0.845 120.550 119.950 -0.409 0.000 2.685 98 F HA 0.773 5.300 4.527 0.000 0.000 0.315 98 F C -1.149 174.606 175.800 -0.075 0.000 1.126 98 F CA -1.069 56.630 58.000 -0.502 0.000 0.950 98 F CB 1.479 39.778 39.000 -1.169 0.000 1.360 98 F HN 0.081 nan 8.300 nan 0.000 0.469 99 E N 1.103 121.436 120.200 0.222 0.000 2.238 99 E HA 0.777 5.127 4.350 0.000 0.000 0.267 99 E C -1.664 175.159 176.600 0.372 0.000 0.887 99 E CA -0.928 55.648 56.400 0.293 0.000 0.769 99 E CB 2.141 32.032 29.700 0.318 0.000 1.187 99 E HN 1.045 nan 8.360 nan 0.000 0.416 100 A N 4.335 127.367 122.820 0.353 0.000 2.330 100 A HA 0.748 5.068 4.320 0.000 0.000 0.313 100 A C -1.097 176.589 177.584 0.170 0.000 1.124 100 A CA -0.796 51.392 52.037 0.251 0.000 0.774 100 A CB 0.906 20.034 19.000 0.214 0.000 1.198 100 A HN 0.384 nan 8.150 nan 0.000 0.465 101 K N 1.734 122.206 120.400 0.121 0.000 2.469 101 K HA 0.487 4.807 4.320 0.000 0.000 0.254 101 K C -1.000 175.759 176.600 0.265 0.000 0.939 101 K CA -0.380 55.984 56.287 0.129 0.000 0.812 101 K CB 2.753 35.277 32.500 0.040 0.000 1.301 101 K HN 0.988 nan 8.250 nan 0.000 0.433 102 E N 0.123 120.455 120.200 0.219 0.000 2.288 102 E HA 0.560 4.910 4.350 0.000 0.000 0.268 102 E C -1.098 175.473 176.600 -0.048 0.000 0.885 102 E CA -0.747 55.750 56.400 0.162 0.000 0.767 102 E CB 2.345 32.095 29.700 0.083 0.000 1.220 102 E HN 0.311 nan 8.360 nan 0.000 0.427 103 T N 0.590 115.017 114.554 -0.211 0.000 2.906 103 T HA 0.318 4.668 4.350 0.000 0.000 0.295 103 T C 0.008 174.610 174.700 -0.163 0.000 1.061 103 T CA -0.678 61.191 62.100 -0.385 0.000 1.000 103 T CB 1.574 69.895 68.868 -0.911 0.000 1.103 103 T HN 0.559 nan 8.240 nan 0.000 0.486 104 K N 1.605 121.935 120.400 -0.117 0.000 2.426 104 K HA 0.144 4.465 4.320 0.000 0.000 0.193 104 K C 0.874 177.476 176.600 0.003 0.000 1.028 104 K CA -0.222 56.048 56.287 -0.029 0.000 1.047 104 K CB 0.143 32.626 32.500 -0.027 0.000 0.821 104 K HN 0.379 nan 8.250 nan 0.000 0.513 105 N N 2.100 120.778 118.700 -0.036 0.000 2.458 105 N HA -0.040 4.700 4.740 0.000 0.000 0.258 105 N C 0.184 175.805 175.510 0.185 0.000 1.219 105 N CA 0.644 53.710 53.050 0.026 0.000 0.902 105 N CB 0.859 39.319 38.487 -0.044 0.000 1.076 105 N HN 0.048 nan 8.380 nan 0.000 0.455 106 K N 0.853 121.332 120.400 0.132 0.000 2.352 106 K HA 0.016 4.336 4.320 0.000 0.000 0.194 106 K C 1.339 177.965 176.600 0.042 0.000 1.038 106 K CA 0.847 57.203 56.287 0.115 0.000 1.023 106 K CB 0.405 32.933 32.500 0.047 0.000 0.840 106 K HN 0.684 nan 8.250 nan 0.000 0.519 107 T N -2.467 112.128 114.554 0.070 0.000 2.969 107 T HA 0.387 4.737 4.350 0.000 0.000 0.250 107 T C 0.475 175.215 174.700 0.066 0.000 1.021 107 T CA -0.236 61.870 62.100 0.011 0.000 1.003 107 T CB 0.595 69.464 68.868 0.001 0.000 1.040 107 T HN 0.049 nan 8.240 nan 0.000 0.492 108 A N 0.440 123.385 122.820 0.208 0.000 2.549 108 A HA 0.689 5.009 4.320 0.000 0.000 0.297 108 A C -1.845 175.908 177.584 0.282 0.000 1.061 108 A CA -0.869 51.297 52.037 0.215 0.000 0.690 108 A CB 1.028 20.071 19.000 0.072 0.000 1.287 108 A HN 0.320 nan 8.150 nan 0.000 0.402 109 F N 2.893 122.925 119.950 0.137 0.000 2.404 109 F HA 0.508 5.036 4.527 0.000 0.000 0.358 109 F C -2.113 173.698 175.800 0.018 0.000 1.120 109 F CA -1.883 56.103 58.000 -0.023 0.000 1.144 109 F CB 1.514 40.455 39.000 -0.098 0.000 1.133 109 F HN 0.267 nan 8.300 nan 0.000 0.495 110 P HA 0.080 nan 4.420 nan 0.000 0.271 110 P C 0.289 177.725 177.300 0.226 0.000 1.216 110 P CA 0.107 63.209 63.100 0.004 0.000 0.776 110 P CB 0.874 32.496 31.700 -0.131 0.000 0.881 111 L N 2.523 123.901 121.223 0.259 0.000 2.591 111 L HA 0.024 4.364 4.340 0.000 0.000 0.228 111 L C 2.139 179.228 176.870 0.365 0.000 1.133 111 L CA 0.468 55.583 54.840 0.458 0.000 0.880 111 L CB -0.626 41.645 42.059 0.354 0.000 1.033 111 L HN 0.415 nan 8.230 nan 0.000 0.450 112 K N -0.334 120.153 120.400 0.146 0.000 2.280 112 K HA -0.131 4.189 4.320 0.000 0.000 0.202 112 K C 1.171 177.729 176.600 -0.070 0.000 1.047 112 K CA 1.247 57.566 56.287 0.054 0.000 0.942 112 K CB -0.338 32.169 32.500 0.012 0.000 0.739 112 K HN 0.389 nan 8.250 nan 0.000 0.457 113 N N 0.451 119.071 118.700 -0.134 0.000 2.289 113 N HA -0.062 4.678 4.740 0.000 0.000 0.184 113 N C -0.042 175.107 175.510 -0.601 0.000 1.016 113 N CA 0.863 53.682 53.050 -0.384 0.000 0.872 113 N CB -0.099 38.087 38.487 -0.503 0.000 0.973 113 N HN 0.122 nan 8.380 nan 0.000 0.433 114 F N 0.488 120.405 119.950 -0.054 0.000 2.432 114 F HA 0.349 4.876 4.527 0.000 0.000 0.329 114 F C 0.928 176.595 175.800 -0.222 0.000 1.076 114 F CA -0.637 57.306 58.000 -0.096 0.000 1.018 114 F CB 0.968 40.001 39.000 0.055 0.000 1.201 114 F HN -0.104 nan 8.300 nan 0.000 0.489 115 H N 0.209 119.416 119.070 0.228 0.000 2.731 115 H HA 0.467 5.024 4.556 0.000 0.000 0.368 115 H C 0.542 175.768 175.328 -0.170 0.000 1.168 115 H CA -0.428 55.710 56.048 0.149 0.000 1.181 115 H CB 1.897 31.732 29.762 0.122 0.000 1.743 115 H HN 0.698 nan 8.280 nan 0.000 0.547 116 A N 1.466 124.294 122.820 0.014 0.000 1.883 116 A HA -0.207 4.113 4.320 0.000 0.000 0.217 116 A C 1.940 179.422 177.584 -0.171 0.000 1.186 116 A CA 1.414 53.271 52.037 -0.300 0.000 0.624 116 A CB -0.790 18.303 19.000 0.156 0.000 0.822 116 A HN 0.767 nan 8.150 nan 0.000 0.444 117 H N -0.309 118.739 119.070 -0.036 0.000 2.319 117 H HA -0.171 4.385 4.556 0.000 0.000 0.297 117 H C 2.330 177.652 175.328 -0.010 0.000 1.097 117 H CA 2.275 58.316 56.048 -0.012 0.000 1.285 117 H CB -0.101 29.663 29.762 0.002 0.000 1.368 117 H HN 0.690 nan 8.280 nan 0.000 0.495 118 Q N -0.257 119.610 119.800 0.111 0.000 2.096 118 Q HA -0.129 4.212 4.340 0.000 0.000 0.204 118 Q C 2.397 178.393 176.000 -0.006 0.000 0.982 118 Q CA 1.156 57.009 55.803 0.084 0.000 0.850 118 Q CB 0.108 28.915 28.738 0.115 0.000 0.901 118 Q HN 0.376 nan 8.270 nan 0.000 0.422 119 I N 0.455 120.893 120.570 -0.219 0.000 2.315 119 I HA -0.202 3.969 4.170 0.000 0.000 0.248 119 I C 2.053 178.071 176.117 -0.165 0.000 1.117 119 I CA 1.287 62.395 61.300 -0.320 0.000 1.404 119 I CB -0.768 36.779 38.000 -0.756 0.000 1.071 119 I HN 0.198 nan 8.210 nan 0.000 0.419 120 R N -0.193 120.227 120.500 -0.133 0.000 2.119 120 R HA -0.036 4.305 4.340 0.000 0.000 0.222 120 R C 1.155 177.441 176.300 -0.022 0.000 1.088 120 R CA 0.357 56.407 56.100 -0.082 0.000 0.984 120 R CB -1.206 29.021 30.300 -0.121 0.000 0.884 120 R HN 0.469 nan 8.270 nan 0.000 0.447 124 Q N 0.970 120.734 119.800 -0.059 0.000 2.119 124 Q HA -0.060 4.280 4.340 0.000 0.000 0.201 124 Q C 2.142 178.154 176.000 0.021 0.000 0.972 124 Q CA 1.608 57.411 55.803 0.000 0.000 0.847 124 Q CB 0.248 28.965 28.738 -0.035 0.000 0.903 124 Q HN 0.078 nan 8.270 nan 0.000 0.433 125 V N -0.005 119.834 119.914 -0.124 0.000 2.379 125 V HA -0.192 3.929 4.120 0.000 0.000 0.245 125 V C 2.172 178.285 176.094 0.032 0.000 1.044 125 V CA 1.206 63.465 62.300 -0.068 0.000 1.036 125 V CB -0.271 31.498 31.823 -0.091 0.000 0.664 125 V HN 0.165 nan 8.190 nan 0.000 0.453 126 V N 0.471 120.391 119.914 0.011 0.000 2.307 126 V HA -0.225 3.895 4.120 0.000 0.000 0.245 126 V C 2.760 178.860 176.094 0.010 0.000 1.045 126 V CA 1.915 64.230 62.300 0.025 0.000 1.024 126 V CB -1.213 30.618 31.823 0.013 0.000 0.651 126 V HN 0.541 nan 8.190 nan 0.000 0.449 127 A N -0.669 122.142 122.820 -0.013 0.000 1.986 127 A HA -0.289 4.031 4.320 0.000 0.000 0.220 127 A C 1.865 179.348 177.584 -0.168 0.000 1.171 127 A CA 2.303 54.287 52.037 -0.088 0.000 0.640 127 A CB -0.773 18.162 19.000 -0.109 0.000 0.811 127 A HN 0.750 nan 8.150 nan 0.000 0.451 128 H N -2.067 116.978 119.070 -0.040 0.000 2.529 128 H HA 0.378 4.934 4.556 0.000 0.000 0.277 128 H C 1.423 176.738 175.328 -0.022 0.000 1.004 128 H CA 0.649 56.673 56.048 -0.041 0.000 1.167 128 H CB 0.323 30.042 29.762 -0.072 0.000 1.445 128 H HN 0.616 nan 8.280 nan 0.000 0.554 129 G N -0.159 108.679 108.800 0.063 0.000 2.157 129 G HA2 -0.226 3.734 3.960 0.000 0.000 0.239 129 G HA3 -0.226 3.734 3.960 0.000 0.000 0.239 129 G C 0.802 175.752 174.900 0.083 0.000 0.982 129 G CA -0.075 45.058 45.100 0.055 0.000 0.650 129 G HN 0.712 nan 8.290 nan 0.000 0.527 130 G N -0.550 108.323 108.800 0.122 0.000 2.636 130 G HA2 0.513 4.473 3.960 0.000 0.000 0.246 130 G HA3 0.513 4.473 3.960 0.000 0.000 0.246 130 G C 0.165 175.122 174.900 0.095 0.000 1.216 130 G CA -0.457 44.767 45.100 0.208 0.000 0.854 130 G HN 0.679 nan 8.290 nan 0.000 0.572 131 I N 0.333 120.928 120.570 0.042 0.000 2.307 131 I HA 0.272 4.442 4.170 0.000 0.000 0.289 131 I C -0.274 175.816 176.117 -0.044 0.000 1.021 131 I CA -0.306 60.904 61.300 -0.150 0.000 1.224 131 I CB 1.278 39.075 38.000 -0.338 0.000 1.376 131 I HN 0.306 nan 8.210 nan 0.000 0.470 132 C N 8.675 127.996 119.300 0.035 0.000 2.431 132 C HA 0.802 5.263 4.460 0.000 0.000 0.321 132 C C -0.570 174.532 174.990 0.187 0.000 1.202 132 C CA -0.497 58.537 59.018 0.026 0.000 1.398 132 C CB 0.130 27.891 27.740 0.034 0.000 2.047 132 C HN 0.716 nan 8.230 nan 0.000 0.465 133 F N 3.342 123.364 119.950 0.121 0.000 2.745 133 F HA 0.888 5.415 4.527 0.000 0.000 0.316 133 F C -0.477 175.407 175.800 0.139 0.000 1.155 133 F CA -0.905 57.174 58.000 0.131 0.000 0.937 133 F CB 0.844 39.929 39.000 0.142 0.000 1.361 133 F HN 0.701 nan 8.300 nan 0.000 0.472 134 A N 1.412 124.433 122.820 0.335 0.000 2.330 134 A HA 0.797 5.117 4.320 0.000 0.000 0.327 134 A C -1.029 176.725 177.584 0.283 0.000 1.155 134 A CA -0.763 51.425 52.037 0.253 0.000 0.803 134 A CB 0.669 19.745 19.000 0.127 0.000 1.208 134 A HN 0.727 nan 8.150 nan 0.000 0.477 135 I N 2.678 123.372 120.570 0.205 0.000 2.315 135 I HA 0.275 4.445 4.170 0.000 0.000 0.291 135 I C -0.741 175.399 176.117 0.040 0.000 1.006 135 I CA 0.010 61.364 61.300 0.089 0.000 1.265 135 I CB 0.971 38.950 38.000 -0.035 0.000 1.387 135 I HN 0.449 nan 8.210 nan 0.000 0.475 136 L N 7.275 128.496 121.223 -0.003 0.000 2.343 136 L HA 0.544 4.884 4.340 0.000 0.000 0.278 136 L C -0.177 176.733 176.870 0.066 0.000 0.996 136 L CA -0.581 54.147 54.840 -0.187 0.000 0.831 136 L CB 1.575 43.362 42.059 -0.453 0.000 1.232 136 L HN 0.580 nan 8.230 nan 0.000 0.413 137 R N 3.021 123.600 120.500 0.131 0.000 2.338 137 R HA 0.451 4.791 4.340 0.000 0.000 0.317 137 R C -1.254 175.145 176.300 0.165 0.000 0.968 137 R CA -0.521 55.687 56.100 0.181 0.000 0.849 137 R CB 0.889 31.263 30.300 0.124 0.000 1.128 137 R HN 0.337 nan 8.270 nan 0.000 0.448 138 F N 3.785 123.900 119.950 0.274 0.000 2.462 138 F HA 0.107 4.634 4.527 0.000 0.000 0.354 138 F C 1.547 177.412 175.800 0.108 0.000 1.192 138 F CA -0.155 57.962 58.000 0.196 0.000 1.173 138 F CB 1.350 40.472 39.000 0.204 0.000 1.402 138 F HN 0.660 nan 8.300 nan 0.000 0.595 139 S N 1.152 116.953 115.700 0.168 0.000 2.474 139 S HA -0.117 4.354 4.470 0.000 0.000 0.235 139 S C 1.577 176.235 174.600 0.096 0.000 0.997 139 S CA 0.624 58.889 58.200 0.109 0.000 0.949 139 S CB -0.086 63.151 63.200 0.060 0.000 0.766 139 S HN 0.475 nan 8.310 nan 0.000 0.517 140 L N 0.482 121.772 121.223 0.113 0.000 2.529 140 L HA 0.427 4.768 4.340 0.000 0.000 0.223 140 L C 1.674 178.595 176.870 0.085 0.000 1.113 140 L CA 0.878 55.767 54.840 0.083 0.000 0.861 140 L CB -0.547 41.553 42.059 0.069 0.000 1.012 140 L HN 0.359 nan 8.230 nan 0.000 0.461 141 L N -1.545 119.752 121.223 0.125 0.000 2.616 141 L HA 0.224 4.564 4.340 0.000 0.000 0.229 141 L C 0.562 177.480 176.870 0.080 0.000 1.110 141 L CA -0.112 54.783 54.840 0.092 0.000 0.884 141 L CB -0.163 41.949 42.059 0.088 0.000 1.115 141 L HN 0.254 nan 8.230 nan 0.000 0.481 142 N N 2.121 120.877 118.700 0.094 0.000 2.738 142 N HA -0.220 4.520 4.740 0.000 0.000 0.249 142 N C -0.557 174.978 175.510 0.042 0.000 1.047 142 N CA 0.620 53.706 53.050 0.061 0.000 0.707 142 N CB -0.824 37.682 38.487 0.031 0.000 0.937 142 N HN 0.529 nan 8.380 nan 0.000 0.545 143 E N 0.036 120.296 120.200 0.100 0.000 2.191 143 E HA 0.429 4.779 4.350 0.000 0.000 0.263 143 E C -0.788 175.809 176.600 -0.006 0.000 0.881 143 E CA -0.709 55.693 56.400 0.003 0.000 0.757 143 E CB 1.468 31.230 29.700 0.103 0.000 1.147 143 E HN 0.195 nan 8.360 nan 0.000 0.414 144 T N 2.304 116.678 114.554 -0.300 0.000 2.841 144 T HA 0.504 4.854 4.350 0.000 0.000 0.283 144 T C -1.214 173.185 174.700 -0.501 0.000 1.000 144 T CA -0.582 61.395 62.100 -0.205 0.000 0.977 144 T CB 0.528 69.348 68.868 -0.079 0.000 0.979 144 T HN 0.256 nan 8.240 nan 0.000 0.446 145 Y N 1.011 121.366 120.300 0.092 0.000 2.512 145 Y HA 0.614 5.164 4.550 0.000 0.000 0.348 145 Y C -0.388 175.535 175.900 0.037 0.000 0.990 145 Y CA -1.185 56.954 58.100 0.066 0.000 1.033 145 Y CB 1.679 40.188 38.460 0.083 0.000 1.259 145 Y HN 0.518 nan 8.280 nan 0.000 0.461 146 L N 4.180 125.522 121.223 0.198 0.000 2.289 146 L HA 0.715 5.055 4.340 0.000 0.000 0.285 146 L C -1.614 175.382 176.870 0.210 0.000 1.049 146 L CA -0.843 54.073 54.840 0.127 0.000 0.804 146 L CB 0.972 42.999 42.059 -0.054 0.000 1.195 146 L HN 0.690 nan 8.230 nan 0.000 0.428 147 L N 4.414 125.776 121.223 0.232 0.000 2.406 147 L HA 0.444 4.784 4.340 0.000 0.000 0.272 147 L C -0.711 176.377 176.870 0.364 0.000 0.980 147 L CA -0.285 54.704 54.840 0.248 0.000 0.831 147 L CB 1.782 43.923 42.059 0.136 0.000 1.253 147 L HN 0.626 nan 8.230 nan 0.000 0.406 148 D N 3.151 123.826 120.400 0.458 0.000 2.472 148 D HA 0.221 4.861 4.640 0.000 0.000 0.237 148 D C 1.215 177.676 176.300 0.268 0.000 1.141 148 D CA 1.038 55.290 54.000 0.420 0.000 0.875 148 D CB 1.672 42.676 40.800 0.340 0.000 1.192 148 D HN 0.734 nan 8.370 nan 0.000 0.450 149 A N 2.634 125.574 122.820 0.200 0.000 2.024 149 A HA -0.186 4.134 4.320 0.000 0.000 0.220 149 A C 2.144 179.741 177.584 0.021 0.000 1.164 149 A CA 1.982 54.071 52.037 0.087 0.000 0.643 149 A CB -0.783 18.253 19.000 0.060 0.000 0.806 149 A HN 0.631 nan 8.150 nan 0.000 0.451 150 S N -0.360 115.313 115.700 -0.044 0.000 2.383 150 S HA -0.218 4.253 4.470 0.000 0.000 0.227 150 S C 1.677 176.196 174.600 -0.135 0.000 1.026 150 S CA 1.433 59.554 58.200 -0.132 0.000 0.981 150 S CB -0.867 62.203 63.200 -0.216 0.000 0.818 150 S HN 0.764 nan 8.310 nan 0.000 0.472 151 H N 0.729 119.843 119.070 0.073 0.000 2.395 151 H HA 0.179 4.735 4.556 0.000 0.000 0.299 151 H C 2.096 177.550 175.328 0.209 0.000 1.070 151 H CA 1.160 57.276 56.048 0.112 0.000 1.356 151 H CB -0.215 29.610 29.762 0.104 0.000 1.401 151 H HN 0.283 nan 8.280 nan 0.000 0.524 152 L N 0.595 121.944 121.223 0.210 0.000 2.044 152 L HA -0.061 4.279 4.340 0.000 0.000 0.205 152 L C 1.951 178.895 176.870 0.124 0.000 1.075 152 L CA 1.324 56.222 54.840 0.096 0.000 0.747 152 L CB -0.455 41.530 42.059 -0.124 0.000 0.903 152 L HN 0.241 nan 8.230 nan 0.000 0.435 153 I N -0.265 120.344 120.570 0.066 0.000 2.163 153 I HA -0.347 3.824 4.170 0.000 0.000 0.243 153 I C 2.610 178.811 176.117 0.140 0.000 1.085 153 I CA 1.375 62.720 61.300 0.075 0.000 1.347 153 I CB -0.683 37.324 38.000 0.013 0.000 1.044 153 I HN 0.381 nan 8.210 nan 0.000 0.408 154 A N 0.196 123.064 122.820 0.081 0.000 1.851 154 A HA -0.254 4.066 4.320 0.000 0.000 0.216 154 A C 2.030 179.608 177.584 -0.010 0.000 1.195 154 A CA 1.749 53.780 52.037 -0.011 0.000 0.622 154 A CB -1.378 17.557 19.000 -0.109 0.000 0.831 154 A HN 0.537 nan 8.150 nan 0.000 0.444 155 W N -1.969 119.370 121.300 0.065 0.000 2.342 155 W HA -0.169 4.491 4.660 0.000 0.000 0.297 155 W C 2.140 178.718 176.519 0.099 0.000 1.213 155 W CA 0.959 58.345 57.345 0.067 0.000 1.251 155 W CB -0.474 29.024 29.460 0.063 0.000 1.136 155 W HN 0.574 nan 8.180 nan 0.000 0.526 156 W N 1.044 122.445 121.300 0.167 0.000 2.381 156 W HA -0.195 4.465 4.660 0.001 0.000 0.301 156 W C 2.072 178.631 176.519 0.067 0.000 1.205 156 W CA 1.723 59.132 57.345 0.106 0.000 1.285 156 W CB -0.589 28.906 29.460 0.058 0.000 1.133 156 W HN -0.260 nan 8.180 nan 0.000 0.521 157 N N 0.176 119.037 118.700 0.268 0.000 2.244 157 N HA -0.137 4.603 4.740 0.000 0.000 0.183 157 N C 1.424 176.932 175.510 -0.003 0.000 1.016 157 N CA 1.416 54.541 53.050 0.126 0.000 0.866 157 N CB -0.515 38.027 38.487 0.092 0.000 0.980 157 N HN 0.220 nan 8.380 nan 0.000 0.430 158 K N 0.869 121.245 120.400 -0.039 0.000 2.026 158 K HA -0.123 4.197 4.320 0.000 0.000 0.208 158 K C 2.038 178.594 176.600 -0.073 0.000 1.048 158 K CA 0.924 57.160 56.287 -0.084 0.000 0.929 158 K CB -0.101 32.301 32.500 -0.164 0.000 0.713 158 K HN 0.227 nan 8.250 nan 0.000 0.439 159 Q N 1.206 120.951 119.800 -0.092 0.000 2.061 159 Q HA -0.256 4.084 4.340 0.000 0.000 0.204 159 Q C 1.853 177.719 176.000 -0.224 0.000 0.984 159 Q CA 1.652 57.350 55.803 -0.175 0.000 0.846 159 Q CB 0.046 28.593 28.738 -0.318 0.000 0.902 159 Q HN 0.322 nan 8.270 nan 0.000 0.421 160 E N -0.385 119.647 120.200 -0.280 0.000 2.086 160 E HA -0.223 4.127 4.350 0.000 0.000 0.200 160 E C 1.543 178.089 176.600 -0.089 0.000 1.012 160 E CA 1.210 57.498 56.400 -0.187 0.000 0.812 160 E CB -0.132 29.519 29.700 -0.082 0.000 0.743 160 E HN 0.470 nan 8.360 nan 0.000 0.453 161 A N -0.365 122.415 122.820 -0.068 0.000 2.259 161 A HA 0.230 4.551 4.320 0.000 0.000 0.208 161 A C 1.462 179.019 177.584 -0.045 0.000 1.201 161 A CA 0.954 52.964 52.037 -0.045 0.000 0.824 161 A CB -0.073 18.902 19.000 -0.040 0.000 0.838 161 A HN 0.371 nan 8.150 nan 0.000 0.485 162 G N -2.239 106.527 108.800 -0.056 0.000 2.144 162 G HA2 -0.012 3.948 3.960 0.000 0.000 0.218 162 G HA3 -0.012 3.948 3.960 0.000 0.000 0.218 162 G C 0.733 175.615 174.900 -0.029 0.000 0.988 162 G CA 0.225 45.300 45.100 -0.042 0.000 0.659 162 G HN 1.225 nan 8.290 nan 0.000 0.522 163 G N -0.425 108.357 108.800 -0.030 0.000 2.504 163 G HA2 0.561 4.522 3.960 0.000 0.000 0.257 163 G HA3 0.561 4.522 3.960 0.000 0.000 0.257 163 G C 0.504 175.424 174.900 0.034 0.000 1.451 163 G CA -0.556 44.546 45.100 0.004 0.000 1.059 163 G HN 0.561 nan 8.290 nan 0.000 0.550 164 R N -0.423 120.137 120.500 0.100 0.000 2.756 164 R HA 0.105 4.445 4.340 0.000 0.000 0.264 164 R C 0.353 176.710 176.300 0.095 0.000 1.026 164 R CA 0.328 56.500 56.100 0.121 0.000 1.121 164 R CB 0.524 30.951 30.300 0.211 0.000 0.999 164 R HN 0.416 nan 8.270 nan 0.000 0.449 165 K N 0.731 121.167 120.400 0.060 0.000 2.440 165 K HA 0.100 4.420 4.320 0.000 0.000 0.206 165 K C -0.317 176.324 176.600 0.067 0.000 1.025 165 K CA 0.032 56.340 56.287 0.035 0.000 1.135 165 K CB 0.696 33.200 32.500 0.007 0.000 0.856 165 K HN 0.661 nan 8.250 nan 0.000 0.502 166 S N -0.116 115.631 115.700 0.079 0.000 2.535 166 S HA 0.468 4.938 4.470 0.000 0.000 0.272 166 S C -0.598 173.987 174.600 -0.026 0.000 1.149 166 S CA -0.979 57.257 58.200 0.061 0.000 0.888 166 S CB 1.113 64.334 63.200 0.035 0.000 1.110 166 S HN 0.122 nan 8.310 nan 0.000 0.463 167 I N 2.418 122.913 120.570 -0.125 0.000 2.325 167 I HA 0.351 4.521 4.170 0.000 0.000 0.291 167 I C -2.380 173.551 176.117 -0.311 0.000 1.019 167 I CA -2.399 58.567 61.300 -0.556 0.000 1.302 167 I CB 1.065 38.655 38.000 -0.683 0.000 1.401 167 I HN 0.385 nan 8.210 nan 0.000 0.485 168 P HA -0.056 nan 4.420 nan 0.000 0.265 168 P C 0.479 177.697 177.300 -0.137 0.000 1.187 168 P CA 0.019 63.026 63.100 -0.155 0.000 0.766 168 P CB 0.689 32.316 31.700 -0.121 0.000 0.820 169 K N 3.370 123.716 120.400 -0.090 0.000 2.097 169 K HA -0.203 4.118 4.320 0.000 0.000 0.205 169 K C 1.788 178.236 176.600 -0.254 0.000 1.050 169 K CA 1.246 57.423 56.287 -0.183 0.000 0.938 169 K CB -0.091 32.151 32.500 -0.431 0.000 0.718 169 K HN 0.503 nan 8.250 nan 0.000 0.442 170 Q N 0.312 120.002 119.800 -0.185 0.000 2.226 170 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 170 Q C 1.152 177.071 176.000 -0.134 0.000 0.975 170 Q CA 1.232 56.942 55.803 -0.155 0.000 0.866 170 Q CB 0.013 28.694 28.738 -0.095 0.000 0.915 170 Q HN 0.311 nan 8.270 nan 0.000 0.440 171 E N 0.985 121.118 120.200 -0.112 0.000 2.072 171 E HA -0.060 4.291 4.350 0.000 0.000 0.191 171 E C 2.201 178.748 176.600 -0.088 0.000 0.985 171 E CA 0.860 57.243 56.400 -0.027 0.000 0.801 171 E CB -0.169 29.495 29.700 -0.061 0.000 0.750 171 E HN 0.477 nan 8.360 nan 0.000 0.452 172 I N 1.328 121.770 120.570 -0.214 0.000 2.179 172 I HA -0.263 3.907 4.170 0.000 0.000 0.242 172 I C 2.217 178.086 176.117 -0.413 0.000 1.088 172 I CA 1.218 62.346 61.300 -0.287 0.000 1.357 172 I CB -0.211 37.629 38.000 -0.266 0.000 1.051 172 I HN 0.061 nan 8.210 nan 0.000 0.409 173 E N 0.200 120.116 120.200 -0.473 0.000 2.118 173 E HA -0.266 4.084 4.350 0.000 0.000 0.195 173 E C 2.271 178.725 176.600 -0.243 0.000 0.992 173 E CA 1.059 57.237 56.400 -0.369 0.000 0.804 173 E CB -0.124 29.426 29.700 -0.249 0.000 0.741 173 E HN 0.368 nan 8.360 nan 0.000 0.458 174 R N -0.375 119.975 120.500 -0.249 0.000 2.100 174 R HA -0.023 4.317 4.340 0.000 0.000 0.220 174 R C 1.800 177.835 176.300 -0.443 0.000 1.091 174 R CA 0.838 56.755 56.100 -0.305 0.000 0.986 174 R CB 0.256 30.373 30.300 -0.305 0.000 0.888 174 R HN 0.238 nan 8.270 nan 0.000 0.444 175 H N -1.457 117.432 119.070 -0.301 0.000 2.648 175 H HA 0.237 4.794 4.556 0.000 0.000 0.265 175 H C 0.656 175.668 175.328 -0.527 0.000 0.961 175 H CA 0.669 56.437 56.048 -0.467 0.000 1.185 175 H CB 0.946 30.283 29.762 -0.708 0.000 1.449 175 H HN 0.246 nan 8.280 nan 0.000 0.523 176 G N -0.405 108.181 108.800 -0.355 0.000 2.887 176 G HA2 0.371 4.331 3.960 0.000 0.000 0.277 176 G HA3 0.371 4.331 3.960 0.000 0.000 0.277 176 G C -0.981 173.578 174.900 -0.570 0.000 1.346 176 G CA -0.494 44.395 45.100 -0.351 0.000 1.058 176 G HN 0.268 nan 8.290 nan 0.000 0.535 177 H N -0.350 118.803 119.070 0.137 0.000 2.744 177 H HA 0.344 4.900 4.556 0.001 0.000 0.339 177 H C -0.394 175.029 175.328 0.159 0.000 1.004 177 H CA -0.561 55.555 56.048 0.114 0.000 1.257 177 H CB 1.683 31.455 29.762 0.016 0.000 1.552 177 H HN 0.509 nan 8.280 nan 0.000 0.522 178 S N 3.465 119.298 115.700 0.222 0.000 2.552 178 S HA 0.141 4.611 4.470 0.000 0.000 0.289 178 S C 0.250 174.821 174.600 -0.049 0.000 1.304 178 S CA -0.366 57.817 58.200 -0.028 0.000 1.063 178 S CB -0.289 62.906 63.200 -0.007 0.000 0.848 178 S HN 0.449 nan 8.310 nan 0.000 0.499 179 I N 7.242 127.727 120.570 -0.141 0.000 2.362 179 I HA 0.358 4.529 4.170 0.000 0.000 0.289 179 I C -1.995 174.065 176.117 -0.096 0.000 0.994 179 I CA -2.481 58.771 61.300 -0.080 0.000 1.158 179 I CB 1.915 39.886 38.000 -0.050 0.000 1.315 179 I HN 0.524 nan 8.210 nan 0.000 0.451 180 P HA 0.189 nan 4.420 nan 0.000 0.276 180 P C -1.028 176.230 177.300 -0.071 0.000 1.235 180 P CA -0.078 62.980 63.100 -0.070 0.000 0.772 180 P CB 0.787 32.449 31.700 -0.064 0.000 0.871 181 L N 3.228 124.414 121.223 -0.062 0.000 2.262 181 L HA 0.633 4.973 4.340 0.000 0.000 0.288 181 L C 1.143 177.989 176.870 -0.040 0.000 1.035 181 L CA -0.129 54.681 54.840 -0.050 0.000 0.820 181 L CB 1.319 43.358 42.059 -0.034 0.000 1.204 181 L HN 0.539 nan 8.230 nan 0.000 0.424 182 G N 2.108 110.870 108.800 -0.063 0.000 3.310 182 G HA2 0.549 4.509 3.960 0.000 0.000 0.174 182 G HA3 0.549 4.509 3.960 0.000 0.000 0.174 182 G C -1.554 173.351 174.900 0.008 0.000 1.097 182 G CA -0.258 44.816 45.100 -0.044 0.000 0.795 182 G HN 0.471 nan 8.290 nan 0.000 0.670 183 Y N -1.976 118.236 120.300 -0.146 0.000 2.534 183 Y HA 0.665 5.215 4.550 0.000 0.000 0.345 183 Y C -0.079 175.639 175.900 -0.303 0.000 1.031 183 Y CA -1.224 56.760 58.100 -0.192 0.000 1.022 183 Y CB 1.020 39.401 38.460 -0.131 0.000 1.292 183 Y HN 0.630 nan 8.280 nan 0.000 0.459 184 Q N 1.486 121.033 119.800 -0.423 0.000 2.454 184 Q HA -0.154 4.186 4.340 0.000 0.000 0.341 184 Q C -2.567 172.758 176.000 -1.125 0.000 1.437 184 Q CA 0.324 55.515 55.803 -1.020 0.000 0.935 184 Q CB -1.178 27.285 28.738 -0.458 0.000 1.164 184 Q HN 0.632 nan 8.270 nan 0.000 0.373 185 P HA 0.146 nan 4.420 nan 0.000 0.280 185 P C 0.182 177.247 177.300 -0.391 0.000 1.272 185 P CA -0.430 62.216 63.100 -0.757 0.000 0.819 185 P CB 0.745 32.037 31.700 -0.681 0.000 1.122 186 R N -0.107 120.239 120.500 -0.258 0.000 2.081 186 R HA 0.058 4.399 4.340 0.000 0.000 0.235 186 R C 0.411 176.650 176.300 -0.102 0.000 1.131 186 R CA 1.157 57.182 56.100 -0.125 0.000 0.960 186 R CB -0.406 29.856 30.300 -0.064 0.000 0.856 186 R HN 0.438 nan 8.270 nan 0.000 0.436 187 L N 1.421 122.584 121.223 -0.101 0.000 2.427 187 L HA 0.235 4.575 4.340 0.000 0.000 0.264 187 L C -0.875 175.983 176.870 -0.021 0.000 0.989 187 L CA -0.620 54.204 54.840 -0.026 0.000 0.865 187 L CB 1.887 43.977 42.059 0.051 0.000 1.209 187 L HN -0.140 nan 8.230 nan 0.000 0.430 188 D N 2.210 122.582 120.400 -0.046 0.000 2.741 188 D HA 0.040 4.680 4.640 0.000 0.000 0.233 188 D C 0.943 177.231 176.300 -0.020 0.000 1.160 188 D CA -0.290 53.684 54.000 -0.043 0.000 1.003 188 D CB 0.332 41.092 40.800 -0.068 0.000 1.064 188 D HN 0.476 nan 8.370 nan 0.000 0.503 189 Y N -0.086 120.218 120.300 0.007 0.000 2.395 189 Y HA 0.058 4.609 4.550 0.001 0.000 0.293 189 Y C 1.661 177.448 175.900 -0.188 0.000 1.123 189 Y CA 0.082 58.104 58.100 -0.130 0.000 1.227 189 Y CB -0.484 37.845 38.460 -0.218 0.000 1.012 189 Y HN 0.084 nan 8.280 nan 0.000 0.552 190 I N 0.819 121.048 120.570 -0.568 0.000 2.361 190 I HA -0.246 3.924 4.170 0.000 0.000 0.251 190 I C 2.816 178.719 176.117 -0.357 0.000 1.133 190 I CA 1.613 62.519 61.300 -0.656 0.000 1.413 190 I CB -0.718 36.516 38.000 -1.277 0.000 1.073 190 I HN 0.472 nan 8.210 nan 0.000 0.424 191 S N -0.511 115.058 115.700 -0.218 0.000 2.402 191 S HA -0.120 4.350 4.470 0.000 0.000 0.229 191 S C 2.133 176.685 174.600 -0.080 0.000 1.021 191 S CA 1.539 59.672 58.200 -0.112 0.000 0.974 191 S CB -0.387 62.769 63.200 -0.075 0.000 0.800 191 S HN 0.240 nan 8.310 nan 0.000 0.484 192 V N 1.437 121.297 119.914 -0.091 0.000 2.358 192 V HA -0.082 4.038 4.120 0.000 0.000 0.246 192 V C 2.587 178.627 176.094 -0.090 0.000 1.047 192 V CA 1.609 63.844 62.300 -0.108 0.000 1.035 192 V CB -0.700 31.055 31.823 -0.114 0.000 0.658 192 V HN 0.448 nan 8.190 nan 0.000 0.452 193 V N 0.107 120.001 119.914 -0.032 0.000 2.332 193 V HA -0.299 3.821 4.120 0.000 0.000 0.248 193 V C 2.368 178.687 176.094 0.375 0.000 1.055 193 V CA 2.249 64.670 62.300 0.201 0.000 1.038 193 V CB -0.686 31.204 31.823 0.111 0.000 0.651 193 V HN 0.557 nan 8.190 nan 0.000 0.450 194 D N 0.190 120.729 120.400 0.230 0.000 2.104 194 D HA -0.162 4.478 4.640 0.000 0.000 0.194 194 D C 2.050 178.484 176.300 0.223 0.000 0.994 194 D CA 1.797 55.964 54.000 0.278 0.000 0.830 194 D CB -0.308 40.551 40.800 0.098 0.000 0.959 194 D HN 0.615 nan 8.370 nan 0.000 0.452 195 N N -0.620 118.125 118.700 0.075 0.000 2.171 195 N HA -0.079 4.662 4.740 0.000 0.000 0.184 195 N C 1.868 177.342 175.510 -0.060 0.000 1.021 195 N CA 0.506 53.558 53.050 0.003 0.000 0.854 195 N CB 0.312 38.765 38.487 -0.058 0.000 0.994 195 N HN -0.026 nan 8.380 nan 0.000 0.426 196 V N -0.384 119.430 119.914 -0.167 0.000 2.591 196 V HA -0.114 4.006 4.120 0.000 0.000 0.249 196 V C 0.768 176.610 176.094 -0.419 0.000 1.053 196 V CA 1.390 63.435 62.300 -0.424 0.000 1.068 196 V CB -0.399 30.943 31.823 -0.802 0.000 0.689 196 V HN 0.361 nan 8.190 nan 0.000 0.462 197 Y N -2.649 117.639 120.300 -0.021 0.000 2.453 197 Y HA 0.444 4.994 4.550 0.000 0.000 0.247 197 Y C 0.597 176.265 175.900 -0.387 0.000 1.124 197 Y CA -0.547 57.446 58.100 -0.179 0.000 1.243 197 Y CB 0.531 38.851 38.460 -0.233 0.000 1.213 197 Y HN 0.128 nan 8.280 nan 0.000 0.523 198 F N 0.000 120.039 119.950 0.148 0.000 2.286 198 F HA 0.000 4.527 4.527 0.001 0.000 0.279 198 F CA 0.000 58.057 58.000 0.095 0.000 1.383 198 F CB 0.000 39.053 39.000 0.089 0.000 1.145 198 F HN 0.000 nan 8.300 nan 0.000 0.574