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 1m48_1_B DATA FIRST_RESID 4 DATA SEQUENCE SSSTKKTQLQ LEHLLLDLQM ILNGINNYKN PKLTRMLTFK FYMPKKATEL DATA SEQUENCE KHLQcLEEEL KPLEEVLNLA QSKNFXXXXR DLISNINVIV LELKGSETTF DATA SEQUENCE McEYADETAT IVEFLNRWIT FCQSIISTLT 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.599 174.600 -0.001 0.000 1.055 4 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 4 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 5 S N 1.516 117.216 115.700 0.000 0.000 2.453 5 S HA 0.088 4.559 4.470 0.002 0.000 0.231 5 S C 1.749 176.351 174.600 0.002 0.000 1.005 5 S CA 1.581 59.782 58.200 0.001 0.000 0.949 5 S CB -0.312 62.889 63.200 0.002 0.000 0.774 5 S HN 0.600 nan 8.310 nan 0.000 0.510 6 S N -0.286 115.415 115.700 0.002 0.000 2.421 6 S HA 0.005 4.476 4.470 0.002 0.000 0.224 6 S C 1.867 176.468 174.600 0.002 0.000 1.035 6 S CA 1.432 59.633 58.200 0.002 0.000 0.953 6 S CB -0.656 62.545 63.200 0.001 0.000 0.810 6 S HN 0.658 nan 8.310 nan 0.000 0.497 7 T N 1.621 116.175 114.554 -0.001 0.000 2.777 7 T HA -0.039 4.312 4.350 0.002 0.000 0.266 7 T C 1.822 176.521 174.700 -0.001 0.000 1.040 7 T CA 1.551 63.650 62.100 -0.003 0.000 1.141 7 T CB -0.246 68.619 68.868 -0.005 0.000 0.868 7 T HN 0.333 nan 8.240 nan 0.000 0.444 8 K N 1.801 122.201 120.400 0.000 0.000 2.097 8 K HA -0.024 4.297 4.320 0.002 0.000 0.206 8 K C 2.157 178.761 176.600 0.007 0.000 1.049 8 K CA 1.434 57.722 56.287 0.002 0.000 0.933 8 K CB -0.184 32.317 32.500 0.002 0.000 0.717 8 K HN 0.213 nan 8.250 nan 0.000 0.442 9 K N -0.548 119.857 120.400 0.008 0.000 2.057 9 K HA -0.122 4.199 4.320 0.002 0.000 0.207 9 K C 1.640 178.250 176.600 0.015 0.000 1.049 9 K CA 1.873 58.167 56.287 0.013 0.000 0.931 9 K CB -0.190 32.316 32.500 0.010 0.000 0.714 9 K HN 0.204 nan 8.250 nan 0.000 0.440 10 T N 1.075 115.635 114.554 0.010 0.000 2.746 10 T HA -0.187 4.164 4.350 0.002 0.000 0.267 10 T C 1.785 176.493 174.700 0.013 0.000 1.039 10 T CA 1.342 63.448 62.100 0.011 0.000 1.142 10 T CB -0.157 68.713 68.868 0.003 0.000 0.866 10 T HN 0.384 nan 8.240 nan 0.000 0.444 11 Q N 0.423 120.226 119.800 0.006 0.000 2.061 11 Q HA -0.110 4.231 4.340 0.002 0.000 0.204 11 Q C 2.335 178.345 176.000 0.017 0.000 0.984 11 Q CA 1.343 57.149 55.803 0.004 0.000 0.846 11 Q CB -0.306 28.431 28.738 -0.002 0.000 0.902 11 Q HN 0.498 nan 8.270 nan 0.000 0.421 12 L N 0.219 121.457 121.223 0.024 0.000 2.046 12 L HA -0.235 4.106 4.340 0.002 0.000 0.208 12 L C 2.641 179.557 176.870 0.077 0.000 1.077 12 L CA 1.385 56.249 54.840 0.040 0.000 0.747 12 L CB -0.452 41.631 42.059 0.040 0.000 0.896 12 L HN 0.342 nan 8.230 nan 0.000 0.432 13 Q N -0.072 119.767 119.800 0.066 0.000 2.050 13 Q HA -0.205 4.136 4.340 0.002 0.000 0.202 13 Q C 2.396 178.447 176.000 0.084 0.000 0.980 13 Q CA 1.408 57.255 55.803 0.074 0.000 0.840 13 Q CB -0.180 28.582 28.738 0.040 0.000 0.898 13 Q HN 0.483 nan 8.270 nan 0.000 0.424 14 L N 0.557 121.817 121.223 0.062 0.000 2.046 14 L HA -0.225 4.116 4.340 0.002 0.000 0.208 14 L C 2.220 179.132 176.870 0.070 0.000 1.077 14 L CA 1.314 56.192 54.840 0.063 0.000 0.747 14 L CB -0.340 41.735 42.059 0.026 0.000 0.896 14 L HN 0.268 nan 8.230 nan 0.000 0.432 15 E N -1.234 119.000 120.200 0.056 0.000 2.110 15 E HA -0.241 4.110 4.350 0.002 0.000 0.193 15 E C 2.143 178.783 176.600 0.066 0.000 0.988 15 E CA 0.852 57.276 56.400 0.039 0.000 0.804 15 E CB -0.099 29.605 29.700 0.007 0.000 0.745 15 E HN 0.430 nan 8.360 nan 0.000 0.458 16 H N 0.551 119.630 119.070 0.015 0.000 2.423 16 H HA -0.073 4.485 4.556 0.002 0.000 0.297 16 H C 2.080 177.420 175.328 0.019 0.000 1.075 16 H CA 0.864 56.921 56.048 0.015 0.000 1.342 16 H CB 0.018 29.786 29.762 0.011 0.000 1.395 16 H HN 0.117 nan 8.280 nan 0.000 0.530 17 L N 0.571 121.901 121.223 0.179 0.000 2.027 17 L HA -0.108 4.233 4.340 0.002 0.000 0.206 17 L C 2.529 179.466 176.870 0.112 0.000 1.074 17 L CA 1.431 56.337 54.840 0.110 0.000 0.745 17 L CB -1.156 40.952 42.059 0.081 0.000 0.898 17 L HN 0.283 nan 8.230 nan 0.000 0.433 18 L N -0.598 120.690 121.223 0.109 0.000 2.013 18 L HA -0.225 4.116 4.340 0.002 0.000 0.212 18 L C 2.391 179.308 176.870 0.078 0.000 1.073 18 L CA 2.372 57.268 54.840 0.092 0.000 0.753 18 L CB -0.999 41.102 42.059 0.069 0.000 0.890 18 L HN 0.413 nan 8.230 nan 0.000 0.432 19 L N -0.385 120.882 121.223 0.074 0.000 2.017 19 L HA -0.198 4.143 4.340 0.002 0.000 0.208 19 L C 2.016 178.937 176.870 0.084 0.000 1.073 19 L CA 2.085 56.957 54.840 0.053 0.000 0.745 19 L CB -0.917 41.138 42.059 -0.007 0.000 0.894 19 L HN 0.313 nan 8.230 nan 0.000 0.432 20 D N -0.268 120.214 120.400 0.137 0.000 2.149 20 D HA -0.189 4.452 4.640 0.002 0.000 0.198 20 D C 2.307 178.656 176.300 0.083 0.000 0.990 20 D CA 1.664 55.735 54.000 0.118 0.000 0.839 20 D CB -0.231 40.636 40.800 0.112 0.000 0.948 20 D HN 0.399 nan 8.370 nan 0.000 0.460 21 L N 0.310 121.579 121.223 0.076 0.000 2.056 21 L HA -0.173 4.168 4.340 0.002 0.000 0.207 21 L C 2.476 179.387 176.870 0.068 0.000 1.078 21 L CA 1.076 55.956 54.840 0.067 0.000 0.749 21 L CB -0.395 41.703 42.059 0.065 0.000 0.901 21 L HN 0.012 nan 8.230 nan 0.000 0.433 22 Q N -0.574 119.264 119.800 0.063 0.000 2.124 22 Q HA -0.204 4.137 4.340 0.002 0.000 0.202 22 Q C 2.288 178.321 176.000 0.055 0.000 0.977 22 Q CA 1.448 57.283 55.803 0.054 0.000 0.850 22 Q CB -0.150 28.613 28.738 0.041 0.000 0.901 22 Q HN 0.526 nan 8.270 nan 0.000 0.429 23 M N -0.076 119.559 119.600 0.059 0.000 2.175 23 M HA -0.150 4.331 4.480 0.002 0.000 0.264 23 M C 1.995 178.342 176.300 0.078 0.000 1.063 23 M CA 1.329 56.663 55.300 0.057 0.000 1.119 23 M CB -0.130 32.505 32.600 0.058 0.000 1.377 23 M HN 0.219 nan 8.290 nan 0.000 0.415 24 I N -0.343 120.285 120.570 0.097 0.000 2.252 24 I HA -0.276 3.895 4.170 0.002 0.000 0.245 24 I C 2.308 178.519 176.117 0.156 0.000 1.102 24 I CA 0.706 62.091 61.300 0.142 0.000 1.385 24 I CB -0.395 37.671 38.000 0.110 0.000 1.064 24 I HN 0.229 nan 8.210 nan 0.000 0.414 25 L N 1.308 122.596 121.223 0.108 0.000 2.012 25 L HA -0.262 4.079 4.340 0.002 0.000 0.210 25 L C 2.269 179.196 176.870 0.095 0.000 1.073 25 L CA 1.897 56.797 54.840 0.100 0.000 0.748 25 L CB -1.129 40.974 42.059 0.073 0.000 0.891 25 L HN 0.342 nan 8.230 nan 0.000 0.431 26 N N -0.669 118.072 118.700 0.067 0.000 2.166 26 N HA -0.168 4.573 4.740 0.002 0.000 0.186 26 N C 1.822 177.342 175.510 0.015 0.000 1.019 26 N CA 1.349 54.421 53.050 0.038 0.000 0.856 26 N CB -0.176 38.323 38.487 0.020 0.000 0.993 26 N HN 0.489 nan 8.380 nan 0.000 0.426 27 G N 1.581 110.390 108.800 0.016 0.000 2.446 27 G HA2 -0.184 3.777 3.960 0.002 0.000 0.217 27 G HA3 -0.184 3.777 3.960 0.002 0.000 0.217 27 G C 1.730 176.585 174.900 -0.075 0.000 1.168 27 G CA 0.651 45.661 45.100 -0.151 0.000 0.771 27 G HN 0.327 nan 8.290 nan 0.000 0.551 28 I N 1.019 121.733 120.570 0.240 0.000 2.226 28 I HA -0.222 3.949 4.170 0.002 0.000 0.245 28 I C 2.680 178.925 176.117 0.214 0.000 1.100 28 I CA 1.055 62.565 61.300 0.350 0.000 1.374 28 I CB -0.263 37.907 38.000 0.284 0.000 1.057 28 I HN 0.196 nan 8.210 nan 0.000 0.413 29 N N 2.218 120.990 118.700 0.120 0.000 2.094 29 N HA -0.236 4.505 4.740 0.002 0.000 0.191 29 N C 1.200 176.746 175.510 0.060 0.000 1.023 29 N CA 2.159 55.256 53.050 0.078 0.000 0.857 29 N CB -0.315 38.201 38.487 0.048 0.000 1.013 29 N HN 0.514 nan 8.380 nan 0.000 0.426 30 N N -1.154 117.565 118.700 0.030 0.000 2.268 30 N HA -0.092 4.649 4.740 0.002 0.000 0.204 30 N C -0.532 175.005 175.510 0.046 0.000 1.124 30 N CA -0.297 52.758 53.050 0.009 0.000 0.838 30 N CB -0.724 37.744 38.487 -0.032 0.000 0.994 30 N HN 0.156 nan 8.380 nan 0.000 0.489 31 Y N 1.628 121.892 120.300 -0.059 0.000 2.691 31 Y HA 0.404 4.956 4.550 0.003 0.000 0.338 31 Y C -0.659 175.262 175.900 0.035 0.000 1.148 31 Y CA -1.578 56.513 58.100 -0.015 0.000 1.430 31 Y CB -0.054 38.482 38.460 0.126 0.000 1.303 31 Y HN -0.160 nan 8.280 nan 0.000 0.499 32 K N 4.395 124.735 120.400 -0.100 0.000 2.180 32 K HA 0.223 4.544 4.320 0.002 0.000 0.250 32 K C -0.685 175.761 176.600 -0.256 0.000 1.135 32 K CA -0.180 56.023 56.287 -0.141 0.000 1.037 32 K CB -0.161 32.299 32.500 -0.066 0.000 1.624 32 K HN 0.481 nan 8.250 nan 0.000 0.382 33 N N 1.485 119.921 118.700 -0.441 0.000 2.308 33 N HA 0.263 5.004 4.740 0.002 0.000 0.283 33 N C -2.408 172.910 175.510 -0.320 0.000 1.105 33 N CA -1.833 50.941 53.050 -0.460 0.000 0.840 33 N CB 1.988 39.936 38.487 -0.898 0.000 1.633 33 N HN -0.031 nan 8.380 nan 0.000 0.476 34 P HA -0.063 nan 4.420 nan 0.000 0.222 34 P C 0.816 178.088 177.300 -0.048 0.000 1.142 34 P CA 1.010 64.061 63.100 -0.082 0.000 0.788 34 P CB 0.413 32.085 31.700 -0.046 0.000 0.767 35 K N -0.983 119.387 120.400 -0.049 0.000 2.432 35 K HA 0.006 4.327 4.320 0.002 0.000 0.196 35 K C 1.768 178.442 176.600 0.124 0.000 1.038 35 K CA 0.312 56.636 56.287 0.062 0.000 0.986 35 K CB -0.800 31.795 32.500 0.158 0.000 0.782 35 K HN 0.181 nan 8.250 nan 0.000 0.485 36 L N 1.853 123.115 121.223 0.065 0.000 2.042 36 L HA -0.205 4.136 4.340 0.002 0.000 0.210 36 L C 2.213 179.152 176.870 0.115 0.000 1.076 36 L CA 2.295 57.235 54.840 0.167 0.000 0.749 36 L CB -1.202 40.925 42.059 0.112 0.000 0.893 36 L HN 0.309 nan 8.230 nan 0.000 0.432 37 T N -3.016 111.575 114.554 0.063 0.000 2.788 37 T HA -0.197 4.154 4.350 0.002 0.000 0.268 37 T C 1.986 176.726 174.700 0.066 0.000 1.044 37 T CA 1.230 63.365 62.100 0.058 0.000 1.139 37 T CB -0.538 68.351 68.868 0.035 0.000 0.867 37 T HN 0.415 nan 8.240 nan 0.000 0.454 38 R N 0.447 120.987 120.500 0.067 0.000 2.081 38 R HA 0.106 4.447 4.340 0.002 0.000 0.235 38 R C 2.659 179.014 176.300 0.092 0.000 1.131 38 R CA 1.556 57.699 56.100 0.070 0.000 0.960 38 R CB -0.585 29.753 30.300 0.063 0.000 0.856 38 R HN 0.412 nan 8.270 nan 0.000 0.436 39 M N 1.091 120.751 119.600 0.100 0.000 2.149 39 M HA -0.152 4.329 4.480 0.002 0.000 0.261 39 M C 1.759 178.139 176.300 0.133 0.000 1.064 39 M CA 1.608 56.962 55.300 0.089 0.000 1.102 39 M CB -0.005 32.650 32.600 0.092 0.000 1.369 39 M HN 0.120 nan 8.290 nan 0.000 0.408 40 L N -0.199 121.099 121.223 0.125 0.000 2.551 40 L HA -0.089 4.252 4.340 0.002 0.000 0.228 40 L C 2.001 178.941 176.870 0.117 0.000 1.153 40 L CA 1.182 56.097 54.840 0.125 0.000 0.851 40 L CB -0.740 41.377 42.059 0.097 0.000 0.959 40 L HN 0.495 nan 8.230 nan 0.000 0.451 41 T N -4.349 110.273 114.554 0.113 0.000 3.086 41 T HA 0.039 4.390 4.350 0.002 0.000 0.250 41 T C 0.252 174.999 174.700 0.078 0.000 1.074 41 T CA -0.326 61.819 62.100 0.075 0.000 0.988 41 T CB -0.224 68.673 68.868 0.049 0.000 0.988 41 T HN 0.024 nan 8.240 nan 0.000 0.530 42 F N 3.330 123.256 119.950 -0.040 0.000 2.404 42 F HA 0.513 5.041 4.527 0.001 0.000 0.358 42 F C -0.026 175.659 175.800 -0.191 0.000 1.120 42 F CA -1.208 56.714 58.000 -0.130 0.000 1.144 42 F CB 0.643 39.576 39.000 -0.111 0.000 1.133 42 F HN -0.230 nan 8.300 nan 0.000 0.495 43 K N 6.178 126.307 120.400 -0.453 0.000 2.118 43 K HA 0.376 4.697 4.320 0.002 0.000 0.267 43 K C -1.185 174.957 176.600 -0.764 0.000 0.991 43 K CA -0.356 55.687 56.287 -0.408 0.000 0.916 43 K CB 1.205 33.462 32.500 -0.405 0.000 1.041 43 K HN 0.478 nan 8.250 nan 0.000 0.455 44 F N 0.604 120.335 119.950 -0.366 0.000 2.522 44 F HA 0.331 4.858 4.527 0.001 0.000 0.324 44 F C -0.069 175.498 175.800 -0.389 0.000 1.077 44 F CA -0.879 56.885 58.000 -0.393 0.000 0.944 44 F CB 1.113 39.829 39.000 -0.473 0.000 1.175 44 F HN 0.302 nan 8.300 nan 0.000 0.468 45 Y N 3.019 123.334 120.300 0.025 0.000 2.308 45 Y HA 0.455 5.005 4.550 0.001 0.000 0.329 45 Y C 0.095 176.193 175.900 0.330 0.000 1.111 45 Y CA -0.711 57.365 58.100 -0.040 0.000 1.179 45 Y CB 0.915 38.989 38.460 -0.644 0.000 1.201 45 Y HN 0.201 nan 8.280 nan 0.000 0.483 46 M N 5.884 125.789 119.600 0.508 0.000 2.336 46 M HA 0.352 4.833 4.480 0.002 0.000 0.342 46 M C -2.720 173.853 176.300 0.455 0.000 1.128 46 M CA -2.449 53.118 55.300 0.444 0.000 1.016 46 M CB 1.493 34.226 32.600 0.222 0.000 1.665 46 M HN 0.331 nan 8.290 nan 0.000 0.445 47 P HA 0.195 nan 4.420 nan 0.000 0.276 47 P C 0.042 177.318 177.300 -0.040 0.000 1.230 47 P CA -0.084 63.034 63.100 0.030 0.000 0.776 47 P CB 1.156 32.793 31.700 -0.105 0.000 0.888 48 K N 2.286 122.662 120.400 -0.041 0.000 2.026 48 K HA -0.114 4.207 4.320 0.002 0.000 0.208 48 K C 0.834 177.383 176.600 -0.086 0.000 1.048 48 K CA 1.616 57.883 56.287 -0.033 0.000 0.929 48 K CB -0.049 32.443 32.500 -0.013 0.000 0.713 48 K HN 0.571 nan 8.250 nan 0.000 0.439 49 K N -0.917 119.390 120.400 -0.154 0.000 2.427 49 K HA 0.607 4.928 4.320 0.002 0.000 0.252 49 K C -1.516 174.805 176.600 -0.465 0.000 0.931 49 K CA -0.899 55.239 56.287 -0.249 0.000 0.793 49 K CB 2.468 34.837 32.500 -0.218 0.000 1.211 49 K HN -0.078 nan 8.250 nan 0.000 0.426 50 A N 1.895 124.542 122.820 -0.288 0.000 2.768 50 A HA 0.391 4.712 4.320 0.002 0.000 0.298 50 A C -0.060 177.739 177.584 0.358 0.000 1.159 50 A CA -0.465 51.523 52.037 -0.081 0.000 0.783 50 A CB 0.532 19.343 19.000 -0.316 0.000 1.333 50 A HN 0.905 nan 8.150 nan 0.000 0.412 51 T N -2.125 112.774 114.554 0.575 0.000 3.009 51 T HA 0.354 4.705 4.350 0.002 0.000 0.267 51 T C 0.283 175.106 174.700 0.206 0.000 0.942 51 T CA 0.269 62.556 62.100 0.311 0.000 0.883 51 T CB 0.141 69.109 68.868 0.167 0.000 1.192 51 T HN 0.547 nan 8.240 nan 0.000 0.524 52 E N 0.351 120.689 120.200 0.230 0.000 2.359 52 E HA 0.565 4.916 4.350 0.002 0.000 0.266 52 E C 0.217 176.850 176.600 0.054 0.000 0.920 52 E CA -0.856 55.506 56.400 -0.063 0.000 0.788 52 E CB 2.212 31.713 29.700 -0.333 0.000 1.279 52 E HN -0.079 nan 8.360 nan 0.000 0.438 53 L N 1.169 122.410 121.223 0.029 0.000 2.191 53 L HA -0.212 4.129 4.340 0.002 0.000 0.212 53 L C 2.387 179.267 176.870 0.017 0.000 1.103 53 L CA 1.443 56.352 54.840 0.115 0.000 0.769 53 L CB -0.570 41.519 42.059 0.049 0.000 0.908 53 L HN 0.553 nan 8.230 nan 0.000 0.438 54 K N -0.570 119.741 120.400 -0.148 0.000 2.211 54 K HA -0.192 4.129 4.320 0.002 0.000 0.203 54 K C 1.507 178.014 176.600 -0.155 0.000 1.050 54 K CA 1.525 57.727 56.287 -0.141 0.000 0.945 54 K CB -0.570 31.838 32.500 -0.153 0.000 0.732 54 K HN 0.433 nan 8.250 nan 0.000 0.451 55 H N 0.646 119.581 119.070 -0.225 0.000 2.561 55 H HA 0.069 4.626 4.556 0.002 0.000 0.278 55 H C 1.681 176.952 175.328 -0.095 0.000 1.014 55 H CA 0.247 56.109 56.048 -0.310 0.000 1.211 55 H CB -0.026 29.561 29.762 -0.291 0.000 1.365 55 H HN 0.083 nan 8.280 nan 0.000 0.594 56 L N 0.621 121.835 121.223 -0.015 0.000 2.456 56 L HA -0.187 4.154 4.340 0.002 0.000 0.224 56 L C 2.519 179.299 176.870 -0.150 0.000 1.148 56 L CA 0.547 55.262 54.840 -0.209 0.000 0.825 56 L CB -0.111 41.878 42.059 -0.116 0.000 0.937 56 L HN 0.309 nan 8.230 nan 0.000 0.450 57 Q N -0.110 119.701 119.800 0.018 0.000 2.152 57 Q HA -0.241 4.100 4.340 0.002 0.000 0.206 57 Q C 2.244 178.319 176.000 0.124 0.000 0.985 57 Q CA 2.324 58.181 55.803 0.090 0.000 0.863 57 Q CB -0.412 28.448 28.738 0.204 0.000 0.904 57 Q HN 0.574 nan 8.270 nan 0.000 0.422 58 c N -0.373 118.339 118.600 0.187 0.000 2.448 58 c HA 0.042 4.613 4.570 0.002 0.000 0.280 58 c C 2.354 176.652 174.090 0.346 0.000 1.398 58 c CA 0.262 56.804 56.329 0.355 0.000 1.774 58 c CB -1.222 41.509 42.510 0.368 0.000 1.888 58 c HN 0.597 nan 8.230 nan 0.000 0.519 59 L N 1.634 122.715 121.223 -0.236 0.000 2.127 59 L HA 0.052 4.393 4.340 0.002 0.000 0.203 59 L C 2.484 179.251 176.870 -0.172 0.000 1.080 59 L CA 1.841 56.313 54.840 -0.614 0.000 0.768 59 L CB -1.071 39.998 42.059 -1.651 0.000 0.924 59 L HN 0.366 nan 8.230 nan 0.000 0.444 60 E N -0.063 120.058 120.200 -0.132 0.000 2.058 60 E HA -0.285 4.066 4.350 0.002 0.000 0.194 60 E C 1.845 178.476 176.600 0.051 0.000 0.997 60 E CA 1.835 58.214 56.400 -0.036 0.000 0.801 60 E CB -0.140 29.548 29.700 -0.020 0.000 0.746 60 E HN 0.666 nan 8.360 nan 0.000 0.450 61 E N -0.170 120.099 120.200 0.114 0.000 2.265 61 E HA -0.156 4.195 4.350 0.002 0.000 0.196 61 E C 1.492 178.178 176.600 0.142 0.000 0.996 61 E CA 0.667 57.150 56.400 0.139 0.000 0.832 61 E CB 0.091 29.919 29.700 0.213 0.000 0.756 61 E HN 0.257 nan 8.360 nan 0.000 0.491 62 E N 0.134 120.461 120.200 0.211 0.000 2.474 62 E HA 0.052 4.403 4.350 0.002 0.000 0.195 62 E C 1.752 178.490 176.600 0.230 0.000 1.039 62 E CA 0.011 56.560 56.400 0.249 0.000 0.881 62 E CB 0.380 30.352 29.700 0.454 0.000 0.970 62 E HN 0.338 nan 8.360 nan 0.000 0.486 63 L N 0.455 121.773 121.223 0.157 0.000 2.156 63 L HA -0.087 4.254 4.340 0.002 0.000 0.208 63 L C 2.544 179.472 176.870 0.097 0.000 1.095 63 L CA 0.957 55.870 54.840 0.122 0.000 0.770 63 L CB -0.286 41.808 42.059 0.059 0.000 0.914 63 L HN 0.042 nan 8.230 nan 0.000 0.439 64 K N 0.800 121.247 120.400 0.077 0.000 2.002 64 K HA -0.143 4.178 4.320 0.002 0.000 0.209 64 K C -0.496 176.149 176.600 0.075 0.000 1.048 64 K CA 1.472 57.792 56.287 0.056 0.000 0.930 64 K CB -0.791 31.732 32.500 0.037 0.000 0.714 64 K HN 0.138 nan 8.250 nan 0.000 0.438 65 P HA -0.168 nan 4.420 nan 0.000 0.216 65 P C 1.497 178.924 177.300 0.212 0.000 1.150 65 P CA 0.914 64.107 63.100 0.155 0.000 0.837 65 P CB -0.058 31.628 31.700 -0.025 0.000 0.786 66 L N 0.726 122.133 121.223 0.307 0.000 1.994 66 L HA -0.139 4.202 4.340 0.002 0.000 0.208 66 L C 2.520 179.430 176.870 0.067 0.000 1.071 66 L CA 2.022 57.035 54.840 0.288 0.000 0.745 66 L CB -1.436 40.755 42.059 0.220 0.000 0.892 66 L HN -0.081 nan 8.230 nan 0.000 0.431 67 E N -0.820 119.403 120.200 0.039 0.000 2.077 67 E HA -0.317 4.034 4.350 0.002 0.000 0.193 67 E C 2.069 178.619 176.600 -0.083 0.000 0.989 67 E CA 1.330 57.717 56.400 -0.022 0.000 0.800 67 E CB -0.122 29.576 29.700 -0.004 0.000 0.746 67 E HN 0.588 nan 8.360 nan 0.000 0.452 68 E N 0.268 120.420 120.200 -0.079 0.000 2.038 68 E HA -0.184 4.167 4.350 0.002 0.000 0.195 68 E C 1.997 178.391 176.600 -0.343 0.000 1.000 68 E CA 1.481 57.793 56.400 -0.148 0.000 0.803 68 E CB -0.555 29.115 29.700 -0.049 0.000 0.750 68 E HN 0.211 nan 8.360 nan 0.000 0.448 69 V N 0.114 119.680 119.914 -0.581 0.000 2.515 69 V HA -0.162 3.959 4.120 0.002 0.000 0.250 69 V C 2.167 177.982 176.094 -0.466 0.000 1.058 69 V CA 1.494 63.347 62.300 -0.745 0.000 1.064 69 V CB -0.258 30.996 31.823 -0.949 0.000 0.675 69 V HN 0.343 nan 8.190 nan 0.000 0.461 70 L N -0.013 120.989 121.223 -0.368 0.000 2.093 70 L HA -0.113 4.228 4.340 0.002 0.000 0.208 70 L C 2.472 179.143 176.870 -0.331 0.000 1.085 70 L CA 1.472 56.053 54.840 -0.432 0.000 0.755 70 L CB -0.808 41.071 42.059 -0.300 0.000 0.904 70 L HN 0.356 nan 8.230 nan 0.000 0.435 71 N N 0.521 119.087 118.700 -0.223 0.000 2.043 71 N HA -0.189 4.552 4.740 0.002 0.000 0.193 71 N C 1.966 177.383 175.510 -0.155 0.000 1.037 71 N CA 1.357 54.318 53.050 -0.149 0.000 0.851 71 N CB -0.559 37.861 38.487 -0.112 0.000 1.027 71 N HN 0.229 nan 8.380 nan 0.000 0.422 72 L N 0.780 121.886 121.223 -0.196 0.000 1.997 72 L HA -0.238 4.103 4.340 0.002 0.000 0.216 72 L C 2.412 179.196 176.870 -0.144 0.000 1.074 72 L CA 1.659 56.403 54.840 -0.160 0.000 0.763 72 L CB -0.591 41.344 42.059 -0.207 0.000 0.890 72 L HN 0.165 nan 8.230 nan 0.000 0.434 73 A N -0.921 121.744 122.820 -0.258 0.000 1.933 73 A HA -0.233 4.088 4.320 0.002 0.000 0.218 73 A C 2.195 179.689 177.584 -0.150 0.000 1.175 73 A CA 1.464 53.322 52.037 -0.297 0.000 0.628 73 A CB -0.447 18.077 19.000 -0.793 0.000 0.814 73 A HN 0.504 nan 8.150 nan 0.000 0.444 74 Q N -0.326 119.392 119.800 -0.137 0.000 2.170 74 Q HA -0.113 4.228 4.340 0.002 0.000 0.203 74 Q C 2.244 178.260 176.000 0.025 0.000 0.976 74 Q CA 1.558 57.361 55.803 0.000 0.000 0.858 74 Q CB -0.190 28.543 28.738 -0.007 0.000 0.907 74 Q HN 0.626 nan 8.270 nan 0.000 0.433 75 S N 0.532 116.231 115.700 -0.002 0.000 2.442 75 S HA -0.069 4.402 4.470 0.002 0.000 0.236 75 S C 0.864 175.497 174.600 0.055 0.000 1.007 75 S CA 1.039 59.250 58.200 0.019 0.000 0.965 75 S CB 0.090 63.290 63.200 -0.000 0.000 0.773 75 S HN 0.095 nan 8.310 nan 0.000 0.504 76 K N 1.477 121.933 120.400 0.093 0.000 3.135 76 K HA 0.335 4.656 4.320 0.002 0.000 0.210 76 K C -0.300 176.460 176.600 0.268 0.000 1.176 76 K CA -0.209 56.177 56.287 0.165 0.000 1.064 76 K CB -0.554 32.069 32.500 0.203 0.000 1.009 76 K HN 0.267 nan 8.250 nan 0.000 0.472 77 N N -0.166 118.650 118.700 0.194 0.000 2.747 77 N HA -0.258 4.483 4.740 0.002 0.000 0.249 77 N C -0.437 175.238 175.510 0.275 0.000 1.107 77 N CA 0.193 53.366 53.050 0.205 0.000 0.707 77 N CB -1.109 37.485 38.487 0.179 0.000 1.054 77 N HN 0.273 nan 8.380 nan 0.000 0.555 84 D N 2.550 122.958 120.400 0.013 0.000 2.970 84 D HA 0.094 4.735 4.640 0.002 0.000 0.282 84 D C 0.940 177.244 176.300 0.006 0.000 1.291 84 D CA -0.272 53.732 54.000 0.006 0.000 0.967 84 D CB 1.036 41.836 40.800 0.001 0.000 1.017 84 D HN 0.166 nan 8.370 nan 0.000 0.512 85 L N 0.436 121.668 121.223 0.016 0.000 2.109 85 L HA -0.039 4.302 4.340 0.002 0.000 0.207 85 L C 1.707 178.581 176.870 0.007 0.000 1.086 85 L CA 1.324 56.175 54.840 0.019 0.000 0.760 85 L CB -0.249 41.834 42.059 0.041 0.000 0.910 85 L HN 0.192 nan 8.230 nan 0.000 0.437 86 I N -1.142 119.433 120.570 0.008 0.000 2.286 86 I HA -0.235 3.936 4.170 0.002 0.000 0.248 86 I C 2.684 178.797 176.117 -0.007 0.000 1.115 86 I CA 1.516 62.819 61.300 0.005 0.000 1.392 86 I CB -1.710 36.295 38.000 0.010 0.000 1.065 86 I HN 0.337 nan 8.210 nan 0.000 0.418 87 S N 1.453 117.147 115.700 -0.010 0.000 2.370 87 S HA -0.181 4.290 4.470 0.002 0.000 0.226 87 S C 1.792 176.373 174.600 -0.031 0.000 1.033 87 S CA 1.636 59.827 58.200 -0.016 0.000 1.011 87 S CB -0.209 62.983 63.200 -0.013 0.000 0.852 87 S HN 0.443 nan 8.310 nan 0.000 0.457 88 N N 1.324 120.000 118.700 -0.041 0.000 2.188 88 N HA 0.042 4.783 4.740 0.002 0.000 0.184 88 N C 1.745 177.202 175.510 -0.088 0.000 1.018 88 N CA 1.272 54.276 53.050 -0.078 0.000 0.858 88 N CB -0.486 37.943 38.487 -0.096 0.000 0.989 88 N HN 0.482 nan 8.380 nan 0.000 0.426 89 I N 1.143 121.678 120.570 -0.058 0.000 2.315 89 I HA -0.206 3.965 4.170 0.002 0.000 0.248 89 I C 2.313 178.397 176.117 -0.055 0.000 1.117 89 I CA 0.736 62.004 61.300 -0.053 0.000 1.404 89 I CB -0.263 37.719 38.000 -0.030 0.000 1.071 89 I HN 0.228 nan 8.210 nan 0.000 0.419 90 N N 1.044 119.719 118.700 -0.041 0.000 2.058 90 N HA -0.164 4.577 4.740 0.002 0.000 0.191 90 N C 2.021 177.508 175.510 -0.038 0.000 1.037 90 N CA 1.489 54.517 53.050 -0.036 0.000 0.848 90 N CB 0.121 38.595 38.487 -0.021 0.000 1.021 90 N HN 0.064 nan 8.380 nan 0.000 0.422 91 V N 1.986 121.876 119.914 -0.041 0.000 2.252 91 V HA -0.266 3.855 4.120 0.002 0.000 0.249 91 V C 2.412 178.480 176.094 -0.043 0.000 1.056 91 V CA 1.689 63.965 62.300 -0.040 0.000 1.022 91 V CB -0.461 31.333 31.823 -0.048 0.000 0.641 91 V HN 0.327 nan 8.190 nan 0.000 0.445 92 I N -0.718 119.816 120.570 -0.060 0.000 2.226 92 I HA -0.210 3.961 4.170 0.002 0.000 0.245 92 I C 2.350 178.448 176.117 -0.031 0.000 1.100 92 I CA 1.183 62.453 61.300 -0.050 0.000 1.374 92 I CB -0.434 37.526 38.000 -0.067 0.000 1.057 92 I HN 0.136 nan 8.210 nan 0.000 0.413 93 V N 0.993 120.882 119.914 -0.043 0.000 2.407 93 V HA -0.253 3.868 4.120 0.002 0.000 0.248 93 V C 2.325 178.402 176.094 -0.028 0.000 1.055 93 V CA 1.632 63.904 62.300 -0.047 0.000 1.049 93 V CB -0.396 31.375 31.823 -0.087 0.000 0.662 93 V HN 0.381 nan 8.190 nan 0.000 0.455 94 L N -0.491 120.718 121.223 -0.024 0.000 2.141 94 L HA -0.144 4.197 4.340 0.002 0.000 0.209 94 L C 2.515 179.381 176.870 -0.006 0.000 1.094 94 L CA 1.400 56.233 54.840 -0.012 0.000 0.763 94 L CB -0.615 41.438 42.059 -0.011 0.000 0.908 94 L HN 0.428 nan 8.230 nan 0.000 0.437 95 E N 0.398 120.593 120.200 -0.009 0.000 2.047 95 E HA -0.197 4.154 4.350 0.002 0.000 0.191 95 E C 2.332 178.935 176.600 0.004 0.000 0.987 95 E CA 1.024 57.422 56.400 -0.003 0.000 0.799 95 E CB -0.106 29.591 29.700 -0.006 0.000 0.752 95 E HN 0.442 nan 8.360 nan 0.000 0.449 96 L N 0.744 121.972 121.223 0.008 0.000 2.072 96 L HA -0.152 4.189 4.340 0.002 0.000 0.205 96 L C 2.344 179.227 176.870 0.022 0.000 1.079 96 L CA 1.322 56.174 54.840 0.020 0.000 0.752 96 L CB -0.124 41.958 42.059 0.038 0.000 0.906 96 L HN 0.105 nan 8.230 nan 0.000 0.436 97 K N -0.596 119.813 120.400 0.016 0.000 2.353 97 K HA 0.403 4.724 4.320 0.002 0.000 0.195 97 K C 0.520 177.130 176.600 0.016 0.000 1.031 97 K CA 0.452 56.749 56.287 0.017 0.000 1.079 97 K CB 0.785 33.293 32.500 0.014 0.000 0.857 97 K HN 0.113 nan 8.250 nan 0.000 0.535 98 G N -0.528 108.279 108.800 0.012 0.000 2.479 98 G HA2 -0.122 3.839 3.960 0.002 0.000 0.686 98 G HA3 -0.122 3.839 3.960 0.002 0.000 0.686 98 G C -0.246 174.661 174.900 0.011 0.000 1.295 98 G CA -0.351 44.757 45.100 0.013 0.000 0.922 98 G HN -0.048 nan 8.290 nan 0.000 0.582 99 S N 0.202 115.909 115.700 0.011 0.000 2.572 99 S HA 0.407 4.878 4.470 0.002 0.000 0.228 99 S C 0.502 175.110 174.600 0.013 0.000 0.963 99 S CA 0.879 59.084 58.200 0.009 0.000 0.939 99 S CB 0.256 63.459 63.200 0.006 0.000 0.804 99 S HN 0.557 nan 8.310 nan 0.000 0.480 100 E N 0.141 120.352 120.200 0.019 0.000 2.456 100 E HA 0.328 4.679 4.350 0.002 0.000 0.276 100 E C -0.979 175.642 176.600 0.034 0.000 0.981 100 E CA -0.686 55.727 56.400 0.023 0.000 0.814 100 E CB 1.039 30.750 29.700 0.019 0.000 1.382 100 E HN -0.078 nan 8.360 nan 0.000 0.459 101 T N 0.730 115.306 114.554 0.037 0.000 2.800 101 T HA -0.001 4.350 4.350 0.002 0.000 0.283 101 T C 0.585 175.325 174.700 0.066 0.000 0.999 101 T CA 0.801 62.932 62.100 0.052 0.000 1.176 101 T CB 0.139 69.029 68.868 0.037 0.000 0.973 101 T HN 0.439 nan 8.240 nan 0.000 0.519 102 T N 2.495 117.112 114.554 0.105 0.000 3.058 102 T HA 0.425 4.776 4.350 0.002 0.000 0.278 102 T C -0.739 174.115 174.700 0.256 0.000 0.974 102 T CA -0.370 61.808 62.100 0.129 0.000 0.893 102 T CB -0.125 68.799 68.868 0.094 0.000 1.138 102 T HN 0.494 nan 8.240 nan 0.000 0.529 103 F N 1.263 121.236 119.950 0.038 0.000 2.708 103 F HA 0.544 5.072 4.527 0.001 0.000 0.309 103 F C -1.768 174.053 175.800 0.036 0.000 1.120 103 F CA -1.256 56.778 58.000 0.057 0.000 0.978 103 F CB 1.488 40.557 39.000 0.115 0.000 1.283 103 F HN -0.194 nan 8.300 nan 0.000 0.439 104 M N 4.707 123.897 119.600 -0.683 0.000 2.152 104 M HA 0.249 4.730 4.480 0.002 0.000 0.354 104 M C -0.839 175.096 176.300 -0.608 0.000 1.173 104 M CA -0.330 54.689 55.300 -0.469 0.000 1.110 104 M CB 0.200 32.590 32.600 -0.350 0.000 1.366 104 M HN 0.535 nan 8.290 nan 0.000 0.415 105 c N 3.305 121.758 118.600 -0.244 0.000 2.590 105 c HA 0.056 4.627 4.570 0.002 0.000 0.411 105 c C 0.964 174.843 174.090 -0.352 0.000 1.420 105 c CA -0.415 55.771 56.329 -0.239 0.000 1.643 105 c CB -0.771 41.504 42.510 -0.393 0.000 2.528 105 c HN 0.577 nan 8.230 nan 0.000 0.606 106 E N 2.831 122.864 120.200 -0.277 0.000 2.092 106 E HA 0.273 4.624 4.350 0.002 0.000 0.271 106 E C -1.162 175.327 176.600 -0.186 0.000 0.919 106 E CA -0.206 56.096 56.400 -0.164 0.000 0.760 106 E CB 1.041 30.696 29.700 -0.074 0.000 1.106 106 E HN 0.603 nan 8.360 nan 0.000 0.408 107 Y N 0.727 121.074 120.300 0.077 0.000 2.323 107 Y HA 0.347 4.897 4.550 0.001 0.000 0.331 107 Y C 0.919 176.887 175.900 0.114 0.000 1.092 107 Y CA -0.675 57.501 58.100 0.127 0.000 1.150 107 Y CB 1.225 39.790 38.460 0.175 0.000 1.200 107 Y HN 0.538 nan 8.280 nan 0.000 0.472 108 A N 2.336 125.319 122.820 0.271 0.000 2.547 108 A HA -0.017 4.304 4.320 0.002 0.000 0.233 108 A C 1.036 178.733 177.584 0.189 0.000 1.067 108 A CA 0.077 52.217 52.037 0.172 0.000 0.763 108 A CB 0.136 19.213 19.000 0.129 0.000 1.007 108 A HN 0.903 nan 8.150 nan 0.000 0.506 109 D N 0.056 120.530 120.400 0.123 0.000 2.183 109 D HA -0.066 4.575 4.640 0.002 0.000 0.203 109 D C 0.528 176.881 176.300 0.088 0.000 0.969 109 D CA 1.114 55.179 54.000 0.109 0.000 0.842 109 D CB 0.184 41.027 40.800 0.071 0.000 0.957 109 D HN 0.776 nan 8.370 nan 0.000 0.484 110 E N 1.770 122.011 120.200 0.068 0.000 2.152 110 E HA 0.108 4.459 4.350 0.002 0.000 0.285 110 E C 0.133 176.747 176.600 0.022 0.000 1.043 110 E CA -0.367 56.054 56.400 0.035 0.000 0.839 110 E CB 0.724 30.442 29.700 0.030 0.000 1.069 110 E HN -0.005 nan 8.360 nan 0.000 0.399 111 T N 1.324 115.845 114.554 -0.055 0.000 2.698 111 T HA 0.624 4.975 4.350 0.002 0.000 0.295 111 T C 0.253 174.927 174.700 -0.043 0.000 1.007 111 T CA -0.408 61.602 62.100 -0.150 0.000 0.980 111 T CB 1.281 69.925 68.868 -0.374 0.000 1.036 111 T HN 0.492 nan 8.240 nan 0.000 0.526 112 A N 0.372 123.191 122.820 -0.003 0.000 2.569 112 A HA 0.769 5.090 4.320 0.002 0.000 0.290 112 A C 0.392 178.065 177.584 0.149 0.000 1.136 112 A CA -0.625 51.462 52.037 0.084 0.000 0.710 112 A CB 0.942 20.024 19.000 0.137 0.000 1.303 112 A HN 1.270 nan 8.150 nan 0.000 0.413 113 T N -1.179 113.462 114.554 0.145 0.000 2.788 113 T HA 0.375 4.726 4.350 0.002 0.000 0.287 113 T C 1.320 176.129 174.700 0.181 0.000 1.007 113 T CA 0.255 62.466 62.100 0.185 0.000 1.005 113 T CB 0.399 69.343 68.868 0.126 0.000 1.012 113 T HN 0.799 nan 8.240 nan 0.000 0.530 114 I N 1.023 121.679 120.570 0.143 0.000 2.286 114 I HA -0.166 4.005 4.170 0.002 0.000 0.248 114 I C 2.313 178.434 176.117 0.007 0.000 1.115 114 I CA 1.817 63.036 61.300 -0.136 0.000 1.392 114 I CB -0.239 37.709 38.000 -0.086 0.000 1.065 114 I HN 0.686 nan 8.210 nan 0.000 0.418 115 V N -1.634 118.321 119.914 0.068 0.000 2.358 115 V HA -0.209 3.912 4.120 0.002 0.000 0.246 115 V C 2.147 178.289 176.094 0.080 0.000 1.047 115 V CA 1.734 64.080 62.300 0.076 0.000 1.035 115 V CB -1.216 30.654 31.823 0.077 0.000 0.658 115 V HN 0.441 nan 8.190 nan 0.000 0.452 116 E N 0.392 120.646 120.200 0.090 0.000 2.085 116 E HA -0.175 4.176 4.350 0.002 0.000 0.194 116 E C 1.911 178.570 176.600 0.099 0.000 0.994 116 E CA 1.816 58.265 56.400 0.082 0.000 0.801 116 E CB -0.394 29.358 29.700 0.086 0.000 0.743 116 E HN 0.729 nan 8.360 nan 0.000 0.453 117 F N 1.475 121.408 119.950 -0.029 0.000 2.075 117 F HA -0.201 4.326 4.527 0.001 0.000 0.297 117 F C 1.918 177.759 175.800 0.068 0.000 1.113 117 F CA 1.399 59.396 58.000 -0.006 0.000 1.218 117 F CB -0.192 38.732 39.000 -0.126 0.000 0.984 117 F HN -0.099 nan 8.300 nan 0.000 0.472 118 L N 0.427 121.688 121.223 0.063 0.000 2.042 118 L HA -0.273 4.068 4.340 0.002 0.000 0.210 118 L C 2.376 179.241 176.870 -0.008 0.000 1.076 118 L CA 1.413 56.246 54.840 -0.012 0.000 0.749 118 L CB -0.969 41.134 42.059 0.073 0.000 0.893 118 L HN 0.244 nan 8.230 nan 0.000 0.432 119 N N 0.066 118.768 118.700 0.004 0.000 2.166 119 N HA -0.203 4.538 4.740 0.002 0.000 0.186 119 N C 1.976 177.461 175.510 -0.041 0.000 1.019 119 N CA 1.093 54.143 53.050 -0.000 0.000 0.856 119 N CB -0.157 38.336 38.487 0.010 0.000 0.993 119 N HN 0.192 nan 8.380 nan 0.000 0.426 120 R N 0.256 120.683 120.500 -0.121 0.000 2.083 120 R HA -0.104 4.237 4.340 0.002 0.000 0.237 120 R C 1.909 178.040 176.300 -0.282 0.000 1.137 120 R CA 1.573 57.522 56.100 -0.252 0.000 0.951 120 R CB -0.835 29.217 30.300 -0.413 0.000 0.851 120 R HN 0.297 nan 8.270 nan 0.000 0.434 121 W N -0.251 120.947 121.300 -0.169 0.000 2.467 121 W HA 0.085 4.749 4.660 0.005 0.000 0.275 121 W C 1.880 178.416 176.519 0.028 0.000 1.239 121 W CA 0.275 57.544 57.345 -0.127 0.000 1.266 121 W CB -0.045 29.208 29.460 -0.344 0.000 1.112 121 W HN 0.085 nan 8.180 nan 0.000 0.576 122 I N -0.367 120.306 120.570 0.172 0.000 2.202 122 I HA -0.276 3.895 4.170 0.002 0.000 0.242 122 I C 2.334 178.517 176.117 0.110 0.000 1.091 122 I CA 1.362 62.740 61.300 0.130 0.000 1.368 122 I CB -0.793 37.251 38.000 0.072 0.000 1.058 122 I HN -0.159 nan 8.210 nan 0.000 0.410 123 T N 0.924 115.520 114.554 0.069 0.000 2.720 123 T HA -0.241 4.110 4.350 0.002 0.000 0.268 123 T C 1.664 176.404 174.700 0.067 0.000 1.037 123 T CA 1.655 63.778 62.100 0.038 0.000 1.144 123 T CB -0.435 68.432 68.868 -0.003 0.000 0.864 123 T HN 0.336 nan 8.240 nan 0.000 0.444 124 F N 1.179 121.117 119.950 -0.021 0.000 2.102 124 F HA -0.165 4.362 4.527 -0.001 0.000 0.298 124 F C 2.427 178.273 175.800 0.077 0.000 1.105 124 F CA 0.896 58.911 58.000 0.025 0.000 1.239 124 F CB -0.706 38.348 39.000 0.090 0.000 0.991 124 F HN 0.150 nan 8.300 nan 0.000 0.474 125 C N 0.635 120.043 119.300 0.179 0.000 2.429 125 C HA -0.177 4.284 4.460 0.002 0.000 0.277 125 C C 2.721 177.666 174.990 -0.075 0.000 1.262 125 C CA 1.329 60.368 59.018 0.034 0.000 1.733 125 C CB -1.303 26.538 27.740 0.169 0.000 2.010 125 C HN 0.582 nan 8.230 nan 0.000 0.483 126 Q N 0.215 119.997 119.800 -0.030 0.000 2.084 126 Q HA -0.181 4.160 4.340 0.002 0.000 0.202 126 Q C 2.483 178.433 176.000 -0.084 0.000 0.978 126 Q CA 1.861 57.639 55.803 -0.041 0.000 0.844 126 Q CB -0.319 28.410 28.738 -0.014 0.000 0.898 126 Q HN 0.721 nan 8.270 nan 0.000 0.426 127 S N 0.431 116.059 115.700 -0.120 0.000 2.356 127 S HA -0.148 4.323 4.470 0.002 0.000 0.223 127 S C 1.937 176.428 174.600 -0.182 0.000 1.032 127 S CA 0.982 59.099 58.200 -0.139 0.000 1.005 127 S CB -0.149 62.964 63.200 -0.146 0.000 0.867 127 S HN 0.256 nan 8.310 nan 0.000 0.449 128 I N 1.859 122.249 120.570 -0.300 0.000 2.179 128 I HA -0.143 4.028 4.170 0.002 0.000 0.242 128 I C 2.397 178.426 176.117 -0.148 0.000 1.088 128 I CA 1.242 62.383 61.300 -0.265 0.000 1.357 128 I CB -1.525 36.249 38.000 -0.376 0.000 1.051 128 I HN 0.371 nan 8.210 nan 0.000 0.409 129 I N 0.764 121.261 120.570 -0.121 0.000 2.194 129 I HA -0.320 3.851 4.170 0.002 0.000 0.246 129 I C 2.555 178.637 176.117 -0.058 0.000 1.093 129 I CA 1.404 62.662 61.300 -0.069 0.000 1.355 129 I CB -0.324 37.648 38.000 -0.047 0.000 1.046 129 I HN 0.154 nan 8.210 nan 0.000 0.413 130 S N -0.264 115.399 115.700 -0.063 0.000 2.423 130 S HA -0.144 4.327 4.470 0.002 0.000 0.231 130 S C 1.979 176.550 174.600 -0.048 0.000 1.014 130 S CA 1.669 59.839 58.200 -0.049 0.000 0.965 130 S CB -0.278 62.893 63.200 -0.047 0.000 0.785 130 S HN 0.478 nan 8.310 nan 0.000 0.495 131 T N 2.424 116.942 114.554 -0.061 0.000 2.951 131 T HA 0.036 4.387 4.350 0.002 0.000 0.268 131 T C 0.619 175.293 174.700 -0.043 0.000 1.073 131 T CA 0.688 62.756 62.100 -0.053 0.000 1.134 131 T CB -0.273 68.555 68.868 -0.066 0.000 0.884 131 T HN 0.354 nan 8.240 nan 0.000 0.479 132 L N 1.079 122.276 121.223 -0.044 0.000 2.828 132 L HA 0.598 4.939 4.340 0.002 0.000 0.233 132 L C -0.166 176.688 176.870 -0.027 0.000 1.250 132 L CA -0.421 54.399 54.840 -0.033 0.000 1.125 132 L CB -0.120 41.920 42.059 -0.033 0.000 1.432 132 L HN -0.209 nan 8.230 nan 0.000 0.444 133 T N 0.000 114.539 114.554 -0.025 0.000 3.816 133 T HA 0.000 4.351 4.350 0.002 0.000 0.228 133 T CA 0.000 62.088 62.100 -0.020 0.000 1.349 133 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 133 T HN 0.000 nan 8.240 nan 0.000 0.658