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 1mj0_1_A DATA FIRST_RESID 11 DATA SEQUENCE GSDLGKKLLE AARAGQDDEV RILMANGADV NATDNDGYTP LHLAASNGHL DATA SEQUENCE EIVEVLLKNG ADVNASDLTG ITPLHLAAAT GHLEIVEVLL KHGADVNAYD DATA SEQUENCE NDGHTPLHLA AKYGHLEIVE VLLKHGADVN AQDKFGKTAF DISIDNGNED DATA SEQUENCE LAEILQ 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.953 3.960 -0.012 0.000 0.244 11 G C 0.000 174.904 174.900 0.007 0.000 0.946 11 G CA 0.000 45.105 45.100 0.008 0.000 0.502 12 S N -1.688 114.016 115.700 0.007 0.000 2.872 12 S HA 0.451 4.914 4.470 -0.012 0.000 0.289 12 S C -0.874 173.729 174.600 0.006 0.000 1.245 12 S CA 1.284 59.489 58.200 0.007 0.000 1.270 12 S CB 0.801 64.006 63.200 0.009 0.000 1.344 12 S HN 1.189 nan 8.310 nan 0.000 0.438 13 D N -0.616 119.787 120.400 0.006 0.000 1.671 13 D HA 0.057 4.690 4.640 -0.012 0.000 0.578 13 D C 1.044 177.347 176.300 0.005 0.000 1.050 13 D CA 0.180 54.183 54.000 0.004 0.000 1.185 13 D CB -0.978 39.824 40.800 0.002 0.000 2.086 13 D HN 0.278 nan 8.370 nan 0.000 0.429 14 L N 2.100 123.325 121.223 0.004 0.000 2.141 14 L HA 0.323 4.656 4.340 -0.012 0.000 0.209 14 L C 2.607 179.481 176.870 0.006 0.000 1.094 14 L CA 2.136 56.978 54.840 0.003 0.000 0.763 14 L CB -0.992 41.068 42.059 0.002 0.000 0.908 14 L HN 0.432 nan 8.230 nan 0.000 0.437 15 G N -0.669 108.137 108.800 0.009 0.000 2.476 15 G HA2 -0.385 3.568 3.960 -0.012 0.000 0.218 15 G HA3 -0.385 3.568 3.960 -0.012 0.000 0.218 15 G C 1.798 176.708 174.900 0.017 0.000 1.164 15 G CA 1.179 46.287 45.100 0.014 0.000 0.768 15 G HN 0.329 nan 8.290 nan 0.000 0.560 16 K N 0.478 120.887 120.400 0.014 0.000 2.057 16 K HA 0.051 4.364 4.320 -0.012 0.000 0.206 16 K C 2.456 179.065 176.600 0.015 0.000 1.050 16 K CA 1.233 57.530 56.287 0.017 0.000 0.935 16 K CB -0.157 32.350 32.500 0.013 0.000 0.715 16 K HN 0.249 nan 8.250 nan 0.000 0.439 17 K N 0.009 120.415 120.400 0.009 0.000 2.097 17 K HA -0.124 4.189 4.320 -0.012 0.000 0.206 17 K C 1.915 178.518 176.600 0.004 0.000 1.049 17 K CA 1.222 57.512 56.287 0.005 0.000 0.933 17 K CB -0.168 32.332 32.500 0.001 0.000 0.717 17 K HN 0.087 nan 8.250 nan 0.000 0.442 18 L N 1.220 122.447 121.223 0.007 0.000 2.093 18 L HA -0.092 4.241 4.340 -0.012 0.000 0.208 18 L C 1.733 178.612 176.870 0.014 0.000 1.085 18 L CA 1.386 56.229 54.840 0.006 0.000 0.755 18 L CB -0.226 41.838 42.059 0.007 0.000 0.904 18 L HN 0.117 nan 8.230 nan 0.000 0.435 19 L N -0.680 120.559 121.223 0.026 0.000 2.046 19 L HA -0.183 4.150 4.340 -0.012 0.000 0.208 19 L C 2.651 179.541 176.870 0.032 0.000 1.077 19 L CA 1.193 56.058 54.840 0.041 0.000 0.747 19 L CB -0.626 41.465 42.059 0.054 0.000 0.896 19 L HN 0.279 nan 8.230 nan 0.000 0.432 20 E N 0.007 120.220 120.200 0.022 0.000 2.072 20 E HA -0.192 4.151 4.350 -0.012 0.000 0.191 20 E C 2.296 178.894 176.600 -0.002 0.000 0.985 20 E CA 1.379 57.788 56.400 0.015 0.000 0.801 20 E CB -0.276 29.430 29.700 0.011 0.000 0.750 20 E HN 0.477 nan 8.360 nan 0.000 0.452 21 A N 1.522 124.334 122.820 -0.012 0.000 1.902 21 A HA -0.082 4.231 4.320 -0.012 0.000 0.217 21 A C 2.413 179.963 177.584 -0.056 0.000 1.181 21 A CA 2.068 54.082 52.037 -0.038 0.000 0.623 21 A CB -0.530 18.448 19.000 -0.036 0.000 0.818 21 A HN 0.265 nan 8.150 nan 0.000 0.443 22 A N -0.370 122.437 122.820 -0.022 0.000 1.898 22 A HA -0.129 4.184 4.320 -0.012 0.000 0.216 22 A C 2.251 179.864 177.584 0.049 0.000 1.181 22 A CA 1.628 53.663 52.037 -0.003 0.000 0.620 22 A CB -0.484 18.529 19.000 0.022 0.000 0.819 22 A HN 0.557 nan 8.150 nan 0.000 0.442 23 R N -0.293 120.236 120.500 0.048 0.000 2.081 23 R HA -0.088 4.245 4.340 -0.012 0.000 0.235 23 R C 2.109 178.486 176.300 0.128 0.000 1.131 23 R CA 1.462 57.614 56.100 0.088 0.000 0.960 23 R CB -0.352 29.975 30.300 0.045 0.000 0.856 23 R HN 0.416 nan 8.270 nan 0.000 0.436 24 A N -0.272 122.551 122.820 0.005 0.000 2.119 24 A HA 0.152 4.465 4.320 -0.012 0.000 0.216 24 A C 1.339 178.739 177.584 -0.307 0.000 1.152 24 A CA 0.905 52.912 52.037 -0.049 0.000 0.708 24 A CB -0.271 18.698 19.000 -0.052 0.000 0.805 24 A HN 0.616 nan 8.150 nan 0.000 0.460 25 G N -0.730 107.698 108.800 -0.621 0.000 2.212 25 G HA2 -0.229 3.724 3.960 -0.012 0.000 0.255 25 G HA3 -0.229 3.724 3.960 -0.012 0.000 0.255 25 G C -0.176 174.460 174.900 -0.441 0.000 1.062 25 G CA 0.209 44.642 45.100 -1.111 0.000 0.815 25 G HN 0.628 nan 8.290 nan 0.000 0.497 26 Q N 0.164 119.814 119.800 -0.250 0.000 2.503 26 Q HA 0.336 4.669 4.340 -0.012 0.000 0.227 26 Q C 0.647 176.579 176.000 -0.112 0.000 1.109 26 Q CA -0.669 55.047 55.803 -0.144 0.000 0.922 26 Q CB 0.782 29.462 28.738 -0.098 0.000 1.249 26 Q HN 0.291 nan 8.270 nan 0.000 0.530 27 D N 1.796 122.133 120.400 -0.106 0.000 2.092 27 D HA -0.185 4.448 4.640 -0.012 0.000 0.193 27 D C 0.819 177.088 176.300 -0.052 0.000 0.994 27 D CA 1.463 55.418 54.000 -0.074 0.000 0.828 27 D CB 0.245 41.009 40.800 -0.060 0.000 0.963 27 D HN 0.462 nan 8.370 nan 0.000 0.450 28 D N 0.048 120.420 120.400 -0.046 0.000 2.144 28 D HA -0.132 4.501 4.640 -0.012 0.000 0.199 28 D C 1.947 178.228 176.300 -0.032 0.000 0.984 28 D CA 0.856 54.835 54.000 -0.034 0.000 0.834 28 D CB -0.171 40.612 40.800 -0.029 0.000 0.955 28 D HN 0.102 nan 8.370 nan 0.000 0.465 29 E N 0.151 120.329 120.200 -0.038 0.000 2.051 29 E HA -0.105 4.238 4.350 -0.012 0.000 0.192 29 E C 2.104 178.686 176.600 -0.030 0.000 0.991 29 E CA 0.401 56.781 56.400 -0.033 0.000 0.799 29 E CB -0.279 29.399 29.700 -0.037 0.000 0.748 29 E HN 0.045 nan 8.360 nan 0.000 0.449 30 V N 0.681 120.573 119.914 -0.038 0.000 2.287 30 V HA -0.284 3.829 4.120 -0.012 0.000 0.248 30 V C 2.562 178.641 176.094 -0.025 0.000 1.053 30 V CA 2.270 64.552 62.300 -0.031 0.000 1.027 30 V CB -0.510 31.290 31.823 -0.039 0.000 0.646 30 V HN 0.270 nan 8.190 nan 0.000 0.447 31 R N -0.084 120.401 120.500 -0.026 0.000 2.081 31 R HA -0.120 4.213 4.340 -0.012 0.000 0.235 31 R C 2.244 178.534 176.300 -0.017 0.000 1.131 31 R CA 1.849 57.937 56.100 -0.021 0.000 0.960 31 R CB -0.331 29.956 30.300 -0.021 0.000 0.856 31 R HN 0.473 nan 8.270 nan 0.000 0.436 32 I N 0.782 121.342 120.570 -0.017 0.000 2.252 32 I HA -0.280 3.883 4.170 -0.012 0.000 0.245 32 I C 2.143 178.253 176.117 -0.012 0.000 1.102 32 I CA 1.078 62.370 61.300 -0.014 0.000 1.385 32 I CB -0.136 37.856 38.000 -0.014 0.000 1.064 32 I HN 0.227 nan 8.210 nan 0.000 0.414 33 L N -0.378 120.837 121.223 -0.013 0.000 2.056 33 L HA -0.214 4.119 4.340 -0.012 0.000 0.207 33 L C 2.594 179.459 176.870 -0.008 0.000 1.078 33 L CA 1.479 56.313 54.840 -0.009 0.000 0.749 33 L CB -0.372 41.681 42.059 -0.009 0.000 0.901 33 L HN 0.232 nan 8.230 nan 0.000 0.433 34 M N -0.870 118.724 119.600 -0.010 0.000 2.159 34 M HA -0.156 4.317 4.480 -0.012 0.000 0.263 34 M C 2.364 178.659 176.300 -0.008 0.000 1.063 34 M CA 1.731 57.026 55.300 -0.009 0.000 1.110 34 M CB -0.448 32.145 32.600 -0.012 0.000 1.374 34 M HN 0.286 nan 8.290 nan 0.000 0.411 35 A N 0.164 122.979 122.820 -0.009 0.000 2.066 35 A HA -0.077 4.236 4.320 -0.012 0.000 0.218 35 A C 1.369 178.950 177.584 -0.006 0.000 1.157 35 A CA 1.414 53.447 52.037 -0.008 0.000 0.670 35 A CB -0.712 18.283 19.000 -0.008 0.000 0.804 35 A HN 0.535 nan 8.150 nan 0.000 0.453 36 N N -1.198 117.499 118.700 -0.006 0.000 2.251 36 N HA 0.367 5.100 4.740 -0.012 0.000 0.217 36 N C 0.753 176.261 175.510 -0.003 0.000 1.124 36 N CA 0.792 53.840 53.050 -0.004 0.000 0.843 36 N CB 0.692 39.177 38.487 -0.004 0.000 1.024 36 N HN 0.494 nan 8.380 nan 0.000 0.501 37 G N -0.591 108.207 108.800 -0.003 0.000 2.179 37 G HA2 -0.225 3.728 3.960 -0.012 0.000 0.220 37 G HA3 -0.225 3.728 3.960 -0.012 0.000 0.220 37 G C 0.280 175.180 174.900 0.000 0.000 0.990 37 G CA -0.187 44.912 45.100 -0.001 0.000 0.646 37 G HN 0.516 nan 8.290 nan 0.000 0.517 38 A N 0.369 123.188 122.820 -0.000 0.000 2.565 38 A HA 0.422 4.735 4.320 -0.012 0.000 0.237 38 A C 0.543 178.129 177.584 0.004 0.000 1.053 38 A CA 0.887 52.925 52.037 0.002 0.000 0.755 38 A CB 0.236 19.236 19.000 0.000 0.000 0.980 38 A HN 0.562 nan 8.150 nan 0.000 0.506 39 D N 2.593 122.997 120.400 0.007 0.000 2.342 39 D HA 0.055 4.688 4.640 -0.012 0.000 0.260 39 D C 1.044 177.352 176.300 0.014 0.000 1.278 39 D CA 0.217 54.223 54.000 0.010 0.000 0.910 39 D CB 0.946 41.754 40.800 0.013 0.000 1.079 39 D HN 0.225 nan 8.370 nan 0.000 0.496 40 V N 4.186 124.107 119.914 0.010 0.000 2.867 40 V HA -0.170 3.943 4.120 -0.012 0.000 0.260 40 V C 0.801 176.909 176.094 0.024 0.000 1.099 40 V CA 1.641 63.947 62.300 0.011 0.000 1.122 40 V CB -0.490 31.333 31.823 0.001 0.000 0.708 40 V HN 0.524 nan 8.190 nan 0.000 0.490 41 N N 0.483 119.200 118.700 0.029 0.000 2.328 41 N HA 0.460 5.193 4.740 -0.012 0.000 0.247 41 N C 0.120 175.659 175.510 0.048 0.000 1.165 41 N CA 0.308 53.384 53.050 0.044 0.000 0.873 41 N CB 0.603 39.112 38.487 0.038 0.000 1.125 41 N HN 0.489 nan 8.380 nan 0.000 0.513 42 A N 1.036 123.882 122.820 0.043 0.000 2.520 42 A HA 0.316 4.629 4.320 -0.012 0.000 0.235 42 A C 0.693 178.310 177.584 0.054 0.000 1.065 42 A CA 0.257 52.318 52.037 0.040 0.000 0.764 42 A CB 0.070 19.090 19.000 0.033 0.000 1.002 42 A HN 0.263 nan 8.150 nan 0.000 0.502 43 T N -0.286 114.293 114.554 0.040 0.000 2.893 43 T HA 0.599 4.942 4.350 -0.012 0.000 0.293 43 T C -0.620 174.089 174.700 0.015 0.000 1.027 43 T CA -0.420 61.702 62.100 0.037 0.000 0.988 43 T CB 1.581 70.461 68.868 0.021 0.000 1.043 43 T HN 0.749 nan 8.240 nan 0.000 0.461 44 D N 0.941 121.346 120.400 0.008 0.000 2.539 44 D HA 0.212 4.845 4.640 -0.012 0.000 0.280 44 D C 1.078 177.332 176.300 -0.076 0.000 1.208 44 D CA -1.022 52.970 54.000 -0.014 0.000 1.088 44 D CB 0.244 41.058 40.800 0.024 0.000 1.149 44 D HN 0.493 nan 8.370 nan 0.000 0.596 45 N N -0.824 117.826 118.700 -0.083 0.000 2.453 45 N HA -0.138 4.595 4.740 -0.012 0.000 0.183 45 N C 0.060 175.455 175.510 -0.191 0.000 1.041 45 N CA 0.537 53.524 53.050 -0.105 0.000 0.900 45 N CB 0.021 38.465 38.487 -0.072 0.000 0.961 45 N HN 0.322 nan 8.380 nan 0.000 0.443 46 D N -0.487 119.709 120.400 -0.341 0.000 2.339 46 D HA 0.100 4.733 4.640 -0.012 0.000 0.217 46 D C 1.019 176.973 176.300 -0.577 0.000 1.050 46 D CA 0.523 54.169 54.000 -0.589 0.000 0.856 46 D CB 0.210 40.278 40.800 -1.220 0.000 0.922 46 D HN 0.421 nan 8.370 nan 0.000 0.518 47 G N 0.941 109.532 108.800 -0.349 0.000 2.148 47 G HA2 -0.309 3.644 3.960 -0.012 0.000 0.254 47 G HA3 -0.309 3.644 3.960 -0.012 0.000 0.254 47 G C 0.179 174.934 174.900 -0.242 0.000 0.981 47 G CA -0.079 44.885 45.100 -0.228 0.000 0.670 47 G HN 0.406 nan 8.290 nan 0.000 0.528 48 Y N 1.632 121.791 120.300 -0.235 0.000 2.411 48 Y HA 0.395 4.945 4.550 0.001 0.000 0.333 48 Y C 1.628 177.486 175.900 -0.071 0.000 1.186 48 Y CA 0.009 57.906 58.100 -0.339 0.000 1.381 48 Y CB 0.742 39.099 38.460 -0.172 0.000 1.273 48 Y HN 0.279 nan 8.280 nan 0.000 0.546 49 T N -0.723 114.035 114.554 0.340 0.000 2.936 49 T HA 0.255 4.598 4.350 -0.012 0.000 0.282 49 T C -2.189 172.640 174.700 0.215 0.000 1.003 49 T CA -2.349 59.917 62.100 0.277 0.000 1.005 49 T CB 1.675 70.718 68.868 0.291 0.000 1.097 49 T HN 0.242 nan 8.240 nan 0.000 0.532 50 P HA -0.059 nan 4.420 nan 0.000 0.216 50 P C 1.615 178.957 177.300 0.070 0.000 1.150 50 P CA 0.334 63.482 63.100 0.079 0.000 0.837 50 P CB -0.027 31.700 31.700 0.046 0.000 0.786 51 L N -1.269 119.991 121.223 0.062 0.000 2.046 51 L HA -0.185 4.148 4.340 -0.012 0.000 0.208 51 L C 2.110 178.978 176.870 -0.003 0.000 1.077 51 L CA 2.044 56.885 54.840 0.001 0.000 0.747 51 L CB -1.388 40.642 42.059 -0.048 0.000 0.896 51 L HN 0.039 nan 8.230 nan 0.000 0.432 52 H N -1.062 118.009 119.070 0.000 0.000 2.290 52 H HA -0.151 4.399 4.556 -0.009 0.000 0.298 52 H C 2.188 177.439 175.328 -0.129 0.000 1.087 52 H CA 2.370 58.393 56.048 -0.041 0.000 1.291 52 H CB -0.281 29.475 29.762 -0.010 0.000 1.369 52 H HN 0.271 nan 8.280 nan 0.000 0.492 53 L N -0.358 120.874 121.223 0.015 0.000 2.056 53 L HA -0.149 4.184 4.340 -0.012 0.000 0.207 53 L C 2.740 179.590 176.870 -0.035 0.000 1.078 53 L CA 0.912 55.708 54.840 -0.073 0.000 0.749 53 L CB -0.501 41.538 42.059 -0.033 0.000 0.901 53 L HN 0.343 nan 8.230 nan 0.000 0.433 54 A N -0.016 122.810 122.820 0.010 0.000 1.930 54 A HA -0.125 4.188 4.320 -0.012 0.000 0.217 54 A C 2.519 180.043 177.584 -0.101 0.000 1.175 54 A CA 1.651 53.704 52.037 0.027 0.000 0.627 54 A CB -0.647 18.380 19.000 0.045 0.000 0.815 54 A HN 0.391 nan 8.150 nan 0.000 0.443 55 A N -1.027 121.742 122.820 -0.086 0.000 1.898 55 A HA -0.069 4.244 4.320 -0.012 0.000 0.216 55 A C 2.470 179.981 177.584 -0.121 0.000 1.181 55 A CA 2.027 53.999 52.037 -0.108 0.000 0.620 55 A CB -0.937 18.024 19.000 -0.065 0.000 0.819 55 A HN 0.499 nan 8.150 nan 0.000 0.442 56 S N 0.124 115.768 115.700 -0.093 0.000 2.368 56 S HA -0.136 4.327 4.470 -0.012 0.000 0.225 56 S C 1.445 175.988 174.600 -0.094 0.000 1.030 56 S CA 1.499 59.664 58.200 -0.059 0.000 0.999 56 S CB -0.446 62.689 63.200 -0.109 0.000 0.844 56 S HN 0.615 nan 8.310 nan 0.000 0.459 57 N N 0.688 119.230 118.700 -0.262 0.000 2.383 57 N HA 0.190 4.923 4.740 -0.012 0.000 0.192 57 N C 0.964 175.956 175.510 -0.864 0.000 1.141 57 N CA 0.760 53.554 53.050 -0.427 0.000 0.851 57 N CB 0.191 38.437 38.487 -0.402 0.000 0.976 57 N HN 0.509 nan 8.380 nan 0.000 0.465 58 G N 0.736 108.887 108.800 -1.081 0.000 2.160 58 G HA2 -0.248 3.705 3.960 -0.012 0.000 0.251 58 G HA3 -0.248 3.705 3.960 -0.012 0.000 0.251 58 G C -0.520 174.007 174.900 -0.621 0.000 1.008 58 G CA -0.182 44.150 45.100 -1.280 0.000 0.724 58 G HN 0.456 nan 8.290 nan 0.000 0.514 59 H N -0.045 118.871 119.070 -0.256 0.000 2.908 59 H HA 0.355 4.904 4.556 -0.012 0.000 0.269 59 H C 1.432 176.688 175.328 -0.120 0.000 1.303 59 H CA -0.171 55.788 56.048 -0.148 0.000 1.341 59 H CB 0.994 30.691 29.762 -0.109 0.000 1.519 59 H HN 0.249 nan 8.280 nan 0.000 0.505 60 L N 2.397 123.614 121.223 -0.009 0.000 1.976 60 L HA -0.108 4.225 4.340 -0.012 0.000 0.209 60 L C 2.353 179.220 176.870 -0.006 0.000 1.071 60 L CA 1.810 56.637 54.840 -0.022 0.000 0.746 60 L CB -0.241 41.806 42.059 -0.021 0.000 0.890 60 L HN 0.459 nan 8.230 nan 0.000 0.432 61 E N 0.162 120.362 120.200 0.001 0.000 2.097 61 E HA -0.267 4.076 4.350 -0.012 0.000 0.196 61 E C 2.183 178.774 176.600 -0.015 0.000 1.000 61 E CA 2.241 58.636 56.400 -0.008 0.000 0.804 61 E CB -0.323 29.370 29.700 -0.010 0.000 0.740 61 E HN 0.697 nan 8.360 nan 0.000 0.454 62 I N 0.028 120.595 120.570 -0.006 0.000 2.252 62 I HA -0.248 3.915 4.170 -0.012 0.000 0.245 62 I C 2.597 178.701 176.117 -0.020 0.000 1.102 62 I CA 0.594 61.886 61.300 -0.013 0.000 1.385 62 I CB -0.283 37.714 38.000 -0.005 0.000 1.064 62 I HN -0.054 nan 8.210 nan 0.000 0.414 63 V N 0.920 120.823 119.914 -0.018 0.000 2.324 63 V HA -0.312 3.801 4.120 -0.012 0.000 0.250 63 V C 2.399 178.455 176.094 -0.062 0.000 1.060 63 V CA 2.038 64.316 62.300 -0.038 0.000 1.042 63 V CB -0.656 31.143 31.823 -0.040 0.000 0.650 63 V HN 0.458 nan 8.190 nan 0.000 0.450 64 E N -0.595 119.573 120.200 -0.053 0.000 2.031 64 E HA -0.197 4.146 4.350 -0.012 0.000 0.193 64 E C 2.265 178.807 176.600 -0.097 0.000 0.994 64 E CA 1.513 57.867 56.400 -0.077 0.000 0.800 64 E CB -0.336 29.345 29.700 -0.031 0.000 0.752 64 E HN 0.429 nan 8.360 nan 0.000 0.447 65 V N 1.188 121.065 119.914 -0.062 0.000 2.626 65 V HA -0.171 3.942 4.120 -0.012 0.000 0.252 65 V C 1.979 178.034 176.094 -0.064 0.000 1.067 65 V CA 1.148 63.414 62.300 -0.058 0.000 1.081 65 V CB -0.178 31.621 31.823 -0.039 0.000 0.686 65 V HN 0.228 nan 8.190 nan 0.000 0.468 66 L N -0.873 120.312 121.223 -0.063 0.000 2.056 66 L HA -0.165 4.168 4.340 -0.012 0.000 0.207 66 L C 2.409 179.230 176.870 -0.082 0.000 1.078 66 L CA 1.692 56.498 54.840 -0.056 0.000 0.749 66 L CB -0.466 41.569 42.059 -0.041 0.000 0.901 66 L HN 0.301 nan 8.230 nan 0.000 0.433 67 L N -0.365 120.777 121.223 -0.135 0.000 2.017 67 L HA -0.234 4.099 4.340 -0.012 0.000 0.208 67 L C 2.526 179.279 176.870 -0.194 0.000 1.073 67 L CA 1.430 56.147 54.840 -0.205 0.000 0.745 67 L CB -0.471 41.347 42.059 -0.402 0.000 0.894 67 L HN 0.196 nan 8.230 nan 0.000 0.432 68 K N -0.176 120.114 120.400 -0.183 0.000 2.360 68 K HA -0.080 4.233 4.320 -0.012 0.000 0.201 68 K C 0.726 177.287 176.600 -0.065 0.000 1.046 68 K CA 0.681 56.898 56.287 -0.117 0.000 0.945 68 K CB -0.076 32.373 32.500 -0.085 0.000 0.750 68 K HN 0.342 nan 8.250 nan 0.000 0.464 69 N N -0.406 118.258 118.700 -0.060 0.000 2.338 69 N HA 0.066 4.799 4.740 -0.012 0.000 0.251 69 N C 0.295 175.788 175.510 -0.028 0.000 1.199 69 N CA 0.500 53.529 53.050 -0.036 0.000 0.879 69 N CB 1.726 40.195 38.487 -0.030 0.000 1.159 69 N HN 0.310 nan 8.380 nan 0.000 0.514 70 G N 0.350 109.130 108.800 -0.034 0.000 2.179 70 G HA2 -0.236 3.717 3.960 -0.012 0.000 0.220 70 G HA3 -0.236 3.717 3.960 -0.012 0.000 0.220 70 G C 0.307 175.198 174.900 -0.016 0.000 0.990 70 G CA -0.064 45.024 45.100 -0.019 0.000 0.646 70 G HN 0.527 nan 8.290 nan 0.000 0.517 71 A N 0.389 123.193 122.820 -0.027 0.000 2.540 71 A HA 0.435 4.748 4.320 -0.012 0.000 0.239 71 A C 0.508 178.084 177.584 -0.013 0.000 1.061 71 A CA 0.793 52.819 52.037 -0.017 0.000 0.758 71 A CB 0.273 19.256 19.000 -0.029 0.000 0.991 71 A HN 0.473 nan 8.150 nan 0.000 0.502 72 D N 2.675 123.077 120.400 0.003 0.000 2.342 72 D HA 0.059 4.692 4.640 -0.012 0.000 0.260 72 D C 1.054 177.348 176.300 -0.011 0.000 1.278 72 D CA 0.123 54.128 54.000 0.007 0.000 0.910 72 D CB 1.061 41.877 40.800 0.028 0.000 1.079 72 D HN 0.202 nan 8.370 nan 0.000 0.496 73 V N 4.680 124.586 119.914 -0.013 0.000 2.720 73 V HA -0.147 3.966 4.120 -0.012 0.000 0.256 73 V C 0.962 177.034 176.094 -0.037 0.000 1.082 73 V CA 1.396 63.679 62.300 -0.027 0.000 1.101 73 V CB -0.261 31.564 31.823 0.003 0.000 0.693 73 V HN 0.496 nan 8.190 nan 0.000 0.479 74 N N 0.614 119.310 118.700 -0.008 0.000 2.273 74 N HA 0.315 5.048 4.740 -0.012 0.000 0.231 74 N C 0.253 175.790 175.510 0.045 0.000 1.134 74 N CA 0.581 53.639 53.050 0.013 0.000 0.856 74 N CB 0.606 39.111 38.487 0.031 0.000 1.068 74 N HN 0.473 nan 8.380 nan 0.000 0.510 75 A N 0.520 123.360 122.820 0.034 0.000 2.546 75 A HA 0.252 4.565 4.320 -0.012 0.000 0.243 75 A C 0.471 178.197 177.584 0.236 0.000 1.063 75 A CA 0.371 52.486 52.037 0.131 0.000 0.757 75 A CB 0.221 19.329 19.000 0.180 0.000 0.991 75 A HN 0.129 nan 8.150 nan 0.000 0.503 76 S N 1.551 117.385 115.700 0.224 0.000 2.462 76 S HA 0.416 4.879 4.470 -0.012 0.000 0.294 76 S C 0.033 174.749 174.600 0.194 0.000 1.144 76 S CA -0.656 57.688 58.200 0.241 0.000 1.088 76 S CB 0.983 64.272 63.200 0.150 0.000 1.009 76 S HN 0.888 nan 8.310 nan 0.000 0.484 77 D N 1.905 122.400 120.400 0.158 0.000 2.398 77 D HA 0.121 4.754 4.640 -0.012 0.000 0.264 77 D C 1.268 177.540 176.300 -0.046 0.000 1.263 77 D CA -0.590 53.376 54.000 -0.057 0.000 1.037 77 D CB 0.138 40.817 40.800 -0.201 0.000 1.101 77 D HN 0.374 nan 8.370 nan 0.000 0.551 78 L N -1.112 120.040 121.223 -0.119 0.000 2.265 78 L HA -0.095 4.238 4.340 -0.012 0.000 0.215 78 L C 2.105 178.948 176.870 -0.046 0.000 1.117 78 L CA 1.664 56.454 54.840 -0.082 0.000 0.782 78 L CB -0.760 41.232 42.059 -0.111 0.000 0.914 78 L HN 0.652 nan 8.230 nan 0.000 0.441 79 T N -3.839 110.692 114.554 -0.038 0.000 3.144 79 T HA 0.280 4.623 4.350 -0.012 0.000 0.249 79 T C 1.355 176.050 174.700 -0.009 0.000 1.089 79 T CA 0.348 62.439 62.100 -0.016 0.000 0.989 79 T CB 0.472 69.338 68.868 -0.003 0.000 0.992 79 T HN 0.450 nan 8.240 nan 0.000 0.540 80 G N 1.214 110.021 108.800 0.012 0.000 2.143 80 G HA2 -0.211 3.742 3.960 -0.012 0.000 0.249 80 G HA3 -0.211 3.742 3.960 -0.012 0.000 0.249 80 G C -0.009 174.907 174.900 0.027 0.000 0.981 80 G CA 0.039 45.161 45.100 0.036 0.000 0.665 80 G HN 0.651 nan 8.290 nan 0.000 0.528 81 I N 2.117 122.705 120.570 0.030 0.000 2.395 81 I HA 0.414 4.577 4.170 -0.012 0.000 0.289 81 I C 1.318 177.659 176.117 0.373 0.000 1.023 81 I CA 0.306 61.637 61.300 0.052 0.000 1.350 81 I CB 1.249 39.281 38.000 0.054 0.000 1.409 81 I HN 0.324 nan 8.210 nan 0.000 0.507 82 T N 2.766 117.616 114.554 0.493 0.000 2.948 82 T HA 0.398 4.741 4.350 -0.012 0.000 0.285 82 T C -2.084 172.671 174.700 0.091 0.000 1.019 82 T CA -1.924 60.346 62.100 0.283 0.000 1.013 82 T CB 1.689 70.675 68.868 0.196 0.000 1.117 82 T HN 0.239 nan 8.240 nan 0.000 0.533 83 P HA -0.068 nan 4.420 nan 0.000 0.216 83 P C 1.665 178.937 177.300 -0.047 0.000 1.153 83 P CA 0.382 63.359 63.100 -0.205 0.000 0.858 83 P CB -0.042 31.492 31.700 -0.277 0.000 0.789 84 L N -1.203 119.990 121.223 -0.050 0.000 2.083 84 L HA -0.194 4.139 4.340 -0.012 0.000 0.209 84 L C 2.133 178.989 176.870 -0.023 0.000 1.083 84 L CA 2.027 56.831 54.840 -0.060 0.000 0.752 84 L CB -1.403 40.588 42.059 -0.114 0.000 0.899 84 L HN 0.046 nan 8.230 nan 0.000 0.433 85 H N -1.237 117.851 119.070 0.030 0.000 2.353 85 H HA -0.136 4.417 4.556 -0.006 0.000 0.300 85 H C 2.205 177.566 175.328 0.054 0.000 1.090 85 H CA 2.130 58.213 56.048 0.059 0.000 1.327 85 H CB -0.103 29.717 29.762 0.096 0.000 1.383 85 H HN 0.294 nan 8.280 nan 0.000 0.508 86 L N -0.390 120.943 121.223 0.184 0.000 2.056 86 L HA -0.137 4.196 4.340 -0.012 0.000 0.207 86 L C 2.717 179.618 176.870 0.053 0.000 1.078 86 L CA 0.845 55.746 54.840 0.100 0.000 0.749 86 L CB -0.405 41.701 42.059 0.078 0.000 0.901 86 L HN 0.341 nan 8.230 nan 0.000 0.433 87 A N -0.169 122.677 122.820 0.043 0.000 1.930 87 A HA -0.088 4.225 4.320 -0.012 0.000 0.217 87 A C 2.482 180.059 177.584 -0.011 0.000 1.175 87 A CA 1.545 53.604 52.037 0.036 0.000 0.627 87 A CB -0.539 18.471 19.000 0.016 0.000 0.815 87 A HN 0.393 nan 8.150 nan 0.000 0.443 88 A N -0.173 122.654 122.820 0.010 0.000 1.897 88 A HA 0.270 4.583 4.320 -0.012 0.000 0.215 88 A C 2.480 180.118 177.584 0.091 0.000 1.181 88 A CA 1.740 53.793 52.037 0.027 0.000 0.620 88 A CB -0.932 18.093 19.000 0.041 0.000 0.821 88 A HN 0.952 nan 8.150 nan 0.000 0.443 89 A N -0.149 122.732 122.820 0.101 0.000 1.902 89 A HA -0.084 4.229 4.320 -0.012 0.000 0.217 89 A C 2.287 179.847 177.584 -0.039 0.000 1.181 89 A CA 2.326 54.425 52.037 0.105 0.000 0.623 89 A CB -1.245 17.783 19.000 0.047 0.000 0.818 89 A HN 0.753 nan 8.150 nan 0.000 0.443 90 T N -4.006 110.463 114.554 -0.141 0.000 3.129 90 T HA 0.392 4.735 4.350 -0.012 0.000 0.251 90 T C 1.260 175.595 174.700 -0.609 0.000 1.117 90 T CA 0.998 62.934 62.100 -0.273 0.000 1.034 90 T CB -0.099 68.665 68.868 -0.174 0.000 0.968 90 T HN 1.733 nan 8.240 nan 0.000 0.526 91 G N 1.380 109.722 108.800 -0.763 0.000 2.160 91 G HA2 -0.232 3.721 3.960 -0.012 0.000 0.244 91 G HA3 -0.232 3.721 3.960 -0.012 0.000 0.244 91 G C -0.278 174.218 174.900 -0.673 0.000 1.022 91 G CA -0.064 44.351 45.100 -1.142 0.000 0.741 91 G HN 0.762 nan 8.290 nan 0.000 0.508 92 H N -0.380 118.543 119.070 -0.246 0.000 2.821 92 H HA 0.419 4.968 4.556 -0.013 0.000 0.262 92 H C 1.508 176.763 175.328 -0.121 0.000 1.402 92 H CA -0.454 55.498 56.048 -0.160 0.000 1.293 92 H CB 1.086 30.765 29.762 -0.139 0.000 1.533 92 H HN 0.207 nan 8.280 nan 0.000 0.528 93 L N 2.164 123.367 121.223 -0.032 0.000 2.017 93 L HA -0.135 4.198 4.340 -0.012 0.000 0.208 93 L C 2.135 179.002 176.870 -0.005 0.000 1.073 93 L CA 1.883 56.706 54.840 -0.028 0.000 0.745 93 L CB -0.240 41.802 42.059 -0.029 0.000 0.894 93 L HN 0.605 nan 8.230 nan 0.000 0.432 94 E N -0.458 119.747 120.200 0.008 0.000 2.110 94 E HA -0.234 4.109 4.350 -0.012 0.000 0.193 94 E C 2.257 178.856 176.600 -0.002 0.000 0.988 94 E CA 1.627 58.030 56.400 0.004 0.000 0.804 94 E CB -0.202 29.503 29.700 0.008 0.000 0.745 94 E HN 0.652 nan 8.360 nan 0.000 0.458 95 I N 0.186 120.758 120.570 0.003 0.000 2.226 95 I HA -0.270 3.893 4.170 -0.012 0.000 0.245 95 I C 2.324 178.429 176.117 -0.020 0.000 1.100 95 I CA 0.624 61.917 61.300 -0.011 0.000 1.374 95 I CB -0.141 37.844 38.000 -0.025 0.000 1.057 95 I HN 0.062 nan 8.210 nan 0.000 0.413 96 V N 0.887 120.787 119.914 -0.023 0.000 2.332 96 V HA -0.310 3.803 4.120 -0.012 0.000 0.248 96 V C 2.312 178.354 176.094 -0.087 0.000 1.055 96 V CA 2.081 64.350 62.300 -0.052 0.000 1.038 96 V CB -0.613 31.181 31.823 -0.048 0.000 0.651 96 V HN 0.473 nan 8.190 nan 0.000 0.450 97 E N -0.595 119.562 120.200 -0.072 0.000 2.150 97 E HA -0.143 4.200 4.350 -0.012 0.000 0.193 97 E C 2.199 178.746 176.600 -0.089 0.000 0.985 97 E CA 1.192 57.529 56.400 -0.105 0.000 0.814 97 E CB -0.136 29.537 29.700 -0.044 0.000 0.752 97 E HN 0.452 nan 8.360 nan 0.000 0.466 98 V N 1.361 121.260 119.914 -0.025 0.000 2.379 98 V HA -0.220 3.893 4.120 -0.012 0.000 0.245 98 V C 2.221 178.368 176.094 0.088 0.000 1.044 98 V CA 1.287 63.615 62.300 0.046 0.000 1.036 98 V CB -0.350 31.524 31.823 0.084 0.000 0.664 98 V HN 0.249 nan 8.190 nan 0.000 0.453 99 L N -0.729 120.506 121.223 0.020 0.000 2.012 99 L HA -0.221 4.112 4.340 -0.012 0.000 0.210 99 L C 2.429 179.281 176.870 -0.031 0.000 1.073 99 L CA 1.654 56.501 54.840 0.011 0.000 0.748 99 L CB -0.621 41.416 42.059 -0.036 0.000 0.891 99 L HN 0.281 nan 8.230 nan 0.000 0.431 100 L N -0.071 121.077 121.223 -0.126 0.000 2.042 100 L HA -0.259 4.074 4.340 -0.012 0.000 0.210 100 L C 2.726 179.495 176.870 -0.168 0.000 1.076 100 L CA 1.457 56.176 54.840 -0.202 0.000 0.749 100 L CB -0.519 41.260 42.059 -0.467 0.000 0.893 100 L HN 0.288 nan 8.230 nan 0.000 0.432 101 K N -0.678 119.603 120.400 -0.198 0.000 2.209 101 K HA -0.173 4.140 4.320 -0.012 0.000 0.204 101 K C 1.156 177.536 176.600 -0.368 0.000 1.048 101 K CA 1.147 57.273 56.287 -0.268 0.000 0.940 101 K CB 0.032 32.324 32.500 -0.347 0.000 0.729 101 K HN 0.439 nan 8.250 nan 0.000 0.451 102 H N -0.934 118.114 119.070 -0.036 0.000 2.550 102 H HA 0.165 4.714 4.556 -0.012 0.000 0.304 102 H C 0.695 176.009 175.328 -0.023 0.000 1.086 102 H CA 0.607 56.640 56.048 -0.025 0.000 1.089 102 H CB 0.798 30.544 29.762 -0.027 0.000 1.528 102 H HN 0.551 nan 8.280 nan 0.000 0.539 103 G N 0.702 109.520 108.800 0.030 0.000 2.175 103 G HA2 -0.274 3.679 3.960 -0.012 0.000 0.244 103 G HA3 -0.274 3.679 3.960 -0.012 0.000 0.244 103 G C 0.663 175.569 174.900 0.010 0.000 0.982 103 G CA 0.019 45.133 45.100 0.023 0.000 0.641 103 G HN 0.685 nan 8.290 nan 0.000 0.527 104 A N 0.290 123.107 122.820 -0.005 0.000 2.565 104 A HA 0.410 4.723 4.320 -0.012 0.000 0.237 104 A C 0.564 178.133 177.584 -0.025 0.000 1.053 104 A CA 0.953 52.975 52.037 -0.024 0.000 0.755 104 A CB 0.243 19.212 19.000 -0.051 0.000 0.980 104 A HN 0.649 nan 8.150 nan 0.000 0.506 105 D N 2.792 123.182 120.400 -0.017 0.000 2.359 105 D HA 0.096 4.729 4.640 -0.012 0.000 0.250 105 D C 0.997 177.277 176.300 -0.034 0.000 1.264 105 D CA 0.096 54.093 54.000 -0.005 0.000 0.911 105 D CB 0.855 41.667 40.800 0.019 0.000 1.056 105 D HN 0.196 nan 8.370 nan 0.000 0.499 106 V N 4.502 124.401 119.914 -0.026 0.000 2.688 106 V HA -0.157 3.956 4.120 -0.012 0.000 0.256 106 V C 0.829 176.897 176.094 -0.044 0.000 1.084 106 V CA 1.449 63.725 62.300 -0.040 0.000 1.103 106 V CB -0.303 31.521 31.823 0.001 0.000 0.688 106 V HN 0.525 nan 8.190 nan 0.000 0.480 107 N N 0.669 119.369 118.700 0.001 0.000 2.389 107 N HA 0.332 5.065 4.740 -0.012 0.000 0.260 107 N C 0.130 175.712 175.510 0.119 0.000 1.191 107 N CA 0.564 53.644 53.050 0.049 0.000 0.885 107 N CB 0.699 39.242 38.487 0.094 0.000 1.162 107 N HN 0.483 nan 8.380 nan 0.000 0.512 108 A N 0.508 123.348 122.820 0.032 0.000 2.511 108 A HA 0.140 4.453 4.320 -0.012 0.000 0.242 108 A C -0.618 177.135 177.584 0.281 0.000 1.069 108 A CA 0.329 52.450 52.037 0.140 0.000 0.763 108 A CB 0.013 19.055 19.000 0.070 0.000 1.001 108 A HN 0.320 nan 8.150 nan 0.000 0.498 109 Y N 1.830 122.273 120.300 0.239 0.000 2.331 109 Y HA 0.330 4.868 4.550 -0.019 0.000 0.338 109 Y C 0.551 176.566 175.900 0.192 0.000 0.976 109 Y CA -0.511 57.731 58.100 0.236 0.000 1.137 109 Y CB 1.243 39.780 38.460 0.128 0.000 1.172 109 Y HN 0.921 nan 8.280 nan 0.000 0.478 110 D N 0.753 121.215 120.400 0.102 0.000 2.478 110 D HA 0.026 4.659 4.640 -0.012 0.000 0.274 110 D C 0.385 176.705 176.300 0.033 0.000 1.234 110 D CA -0.231 53.759 54.000 -0.018 0.000 1.069 110 D CB 0.330 40.972 40.800 -0.263 0.000 1.113 110 D HN 0.607 nan 8.370 nan 0.000 0.571 111 N N -0.878 117.818 118.700 -0.007 0.000 2.205 111 N HA -0.144 4.589 4.740 -0.012 0.000 0.186 111 N C 0.303 175.773 175.510 -0.067 0.000 1.015 111 N CA 0.987 54.028 53.050 -0.015 0.000 0.862 111 N CB -0.016 38.460 38.487 -0.018 0.000 0.986 111 N HN 0.409 nan 8.380 nan 0.000 0.429 112 D N -0.552 119.771 120.400 -0.129 0.000 2.340 112 D HA 0.079 4.712 4.640 -0.012 0.000 0.220 112 D C 1.160 177.219 176.300 -0.401 0.000 1.039 112 D CA 0.293 54.111 54.000 -0.304 0.000 0.866 112 D CB 0.197 40.772 40.800 -0.376 0.000 0.913 112 D HN 0.329 nan 8.370 nan 0.000 0.523 113 G N 1.165 109.883 108.800 -0.136 0.000 2.147 113 G HA2 -0.270 3.683 3.960 -0.012 0.000 0.244 113 G HA3 -0.270 3.683 3.960 -0.012 0.000 0.244 113 G C -0.095 174.593 174.900 -0.353 0.000 1.005 113 G CA -0.146 44.994 45.100 0.066 0.000 0.713 113 G HN 0.486 nan 8.290 nan 0.000 0.515 114 H N 0.881 119.853 119.070 -0.163 0.000 2.580 114 H HA 0.520 5.070 4.556 -0.009 0.000 0.322 114 H C 1.084 176.430 175.328 0.030 0.000 1.082 114 H CA 0.184 56.234 56.048 0.003 0.000 1.383 114 H CB 1.055 30.858 29.762 0.068 0.000 1.450 114 H HN 0.383 nan 8.280 nan 0.000 0.505 115 T N 0.137 114.823 114.554 0.221 0.000 2.923 115 T HA 0.161 4.504 4.350 -0.012 0.000 0.281 115 T C -1.868 172.859 174.700 0.045 0.000 0.995 115 T CA -2.285 59.817 62.100 0.002 0.000 0.985 115 T CB 1.570 70.289 68.868 -0.248 0.000 1.114 115 T HN 0.258 nan 8.240 nan 0.000 0.548 116 P HA -0.037 nan 4.420 nan 0.000 0.218 116 P C 1.630 178.919 177.300 -0.018 0.000 1.148 116 P CA 0.361 63.399 63.100 -0.102 0.000 0.822 116 P CB -0.040 31.536 31.700 -0.208 0.000 0.784 117 L N -1.242 119.929 121.223 -0.086 0.000 2.046 117 L HA -0.189 4.144 4.340 -0.012 0.000 0.208 117 L C 2.229 179.085 176.870 -0.023 0.000 1.077 117 L CA 1.988 56.783 54.840 -0.075 0.000 0.747 117 L CB -1.168 40.804 42.059 -0.145 0.000 0.896 117 L HN 0.064 nan 8.230 nan 0.000 0.432 118 H N -1.242 117.841 119.070 0.022 0.000 2.352 118 H HA -0.146 4.402 4.556 -0.013 0.000 0.299 118 H C 2.151 177.439 175.328 -0.066 0.000 1.097 118 H CA 1.768 57.805 56.048 -0.018 0.000 1.311 118 H CB -0.085 29.673 29.762 -0.007 0.000 1.377 118 H HN 0.307 nan 8.280 nan 0.000 0.504 119 L N -0.136 121.166 121.223 0.132 0.000 2.109 119 L HA -0.066 4.267 4.340 -0.012 0.000 0.207 119 L C 2.833 179.827 176.870 0.207 0.000 1.086 119 L CA 0.663 55.596 54.840 0.156 0.000 0.760 119 L CB -0.468 41.734 42.059 0.239 0.000 0.910 119 L HN 0.318 nan 8.230 nan 0.000 0.437 120 A N 0.415 123.333 122.820 0.163 0.000 1.933 120 A HA -0.129 4.184 4.320 -0.012 0.000 0.218 120 A C 2.556 180.185 177.584 0.075 0.000 1.175 120 A CA 1.679 53.825 52.037 0.182 0.000 0.628 120 A CB -0.589 18.494 19.000 0.138 0.000 0.814 120 A HN 0.382 nan 8.150 nan 0.000 0.444 121 A N -0.148 122.691 122.820 0.031 0.000 1.902 121 A HA -0.159 4.154 4.320 -0.012 0.000 0.217 121 A C 2.128 179.632 177.584 -0.133 0.000 1.181 121 A CA 1.953 53.973 52.037 -0.028 0.000 0.623 121 A CB -0.454 18.552 19.000 0.010 0.000 0.818 121 A HN 0.557 nan 8.150 nan 0.000 0.443 122 K N -1.462 118.821 120.400 -0.195 0.000 2.097 122 K HA -0.156 4.157 4.320 -0.012 0.000 0.206 122 K C 0.703 176.919 176.600 -0.639 0.000 1.049 122 K CA 1.590 57.612 56.287 -0.440 0.000 0.933 122 K CB -0.254 31.898 32.500 -0.579 0.000 0.717 122 K HN 0.592 nan 8.250 nan 0.000 0.442 123 Y N -0.023 120.151 120.300 -0.210 0.000 2.583 123 Y HA 0.250 4.792 4.550 -0.014 0.000 0.294 123 Y C 0.965 176.465 175.900 -0.665 0.000 1.170 123 Y CA 0.057 57.927 58.100 -0.383 0.000 1.265 123 Y CB 0.696 38.954 38.460 -0.336 0.000 1.119 123 Y HN 0.277 nan 8.280 nan 0.000 0.522 124 G N 0.539 109.142 108.800 -0.328 0.000 2.283 124 G HA2 -0.304 3.649 3.960 -0.012 0.000 0.280 124 G HA3 -0.304 3.649 3.960 -0.012 0.000 0.280 124 G C -0.309 174.472 174.900 -0.199 0.000 1.029 124 G CA 0.024 44.984 45.100 -0.234 0.000 0.840 124 G HN 0.502 nan 8.290 nan 0.000 0.505 125 H N -0.306 118.783 119.070 0.032 0.000 2.914 125 H HA 0.296 4.844 4.556 -0.013 0.000 0.264 125 H C 1.500 176.836 175.328 0.012 0.000 1.433 125 H CA -0.179 55.879 56.048 0.017 0.000 1.342 125 H CB 0.822 30.593 29.762 0.015 0.000 1.582 125 H HN 0.267 nan 8.280 nan 0.000 0.525 126 L N 2.739 124.022 121.223 0.102 0.000 1.994 126 L HA -0.157 4.176 4.340 -0.012 0.000 0.208 126 L C 1.731 178.639 176.870 0.063 0.000 1.071 126 L CA 1.841 56.718 54.840 0.063 0.000 0.745 126 L CB -0.053 42.031 42.059 0.042 0.000 0.892 126 L HN 0.308 nan 8.230 nan 0.000 0.431 127 E N -0.011 120.224 120.200 0.059 0.000 2.085 127 E HA -0.216 4.127 4.350 -0.012 0.000 0.194 127 E C 2.185 178.813 176.600 0.046 0.000 0.994 127 E CA 1.941 58.368 56.400 0.044 0.000 0.801 127 E CB -0.413 29.307 29.700 0.032 0.000 0.743 127 E HN 0.587 nan 8.360 nan 0.000 0.453 128 I N -0.068 120.534 120.570 0.053 0.000 2.208 128 I HA -0.273 3.890 4.170 -0.012 0.000 0.245 128 I C 2.102 178.250 176.117 0.052 0.000 1.097 128 I CA 0.793 62.120 61.300 0.044 0.000 1.363 128 I CB -0.308 37.721 38.000 0.048 0.000 1.051 128 I HN 0.019 nan 8.210 nan 0.000 0.413 129 V N 0.933 120.885 119.914 0.063 0.000 2.287 129 V HA -0.290 3.823 4.120 -0.012 0.000 0.248 129 V C 2.382 178.505 176.094 0.048 0.000 1.053 129 V CA 2.015 64.346 62.300 0.052 0.000 1.027 129 V CB -0.658 31.196 31.823 0.052 0.000 0.646 129 V HN 0.459 nan 8.190 nan 0.000 0.447 130 E N -0.277 119.952 120.200 0.048 0.000 2.058 130 E HA -0.195 4.148 4.350 -0.012 0.000 0.194 130 E C 2.250 178.885 176.600 0.060 0.000 0.997 130 E CA 1.599 58.026 56.400 0.045 0.000 0.801 130 E CB -0.306 29.418 29.700 0.039 0.000 0.746 130 E HN 0.455 nan 8.360 nan 0.000 0.450 131 V N 1.605 121.564 119.914 0.074 0.000 2.343 131 V HA -0.260 3.853 4.120 -0.012 0.000 0.247 131 V C 2.345 178.547 176.094 0.179 0.000 1.051 131 V CA 1.524 63.906 62.300 0.136 0.000 1.036 131 V CB -0.465 31.415 31.823 0.094 0.000 0.654 131 V HN 0.244 nan 8.190 nan 0.000 0.451 132 L N -0.846 120.431 121.223 0.089 0.000 2.042 132 L HA -0.204 4.129 4.340 -0.012 0.000 0.210 132 L C 2.385 179.305 176.870 0.084 0.000 1.076 132 L CA 1.522 56.405 54.840 0.071 0.000 0.749 132 L CB -0.556 41.514 42.059 0.017 0.000 0.893 132 L HN 0.292 nan 8.230 nan 0.000 0.432 133 L N -0.200 121.058 121.223 0.059 0.000 2.056 133 L HA -0.212 4.121 4.340 -0.012 0.000 0.207 133 L C 2.661 179.547 176.870 0.026 0.000 1.078 133 L CA 1.237 56.099 54.840 0.037 0.000 0.749 133 L CB -0.475 41.600 42.059 0.027 0.000 0.901 133 L HN 0.243 nan 8.230 nan 0.000 0.433 134 K N -0.646 119.768 120.400 0.023 0.000 2.209 134 K HA -0.177 4.136 4.320 -0.012 0.000 0.204 134 K C 1.408 177.910 176.600 -0.163 0.000 1.048 134 K CA 1.191 57.438 56.287 -0.067 0.000 0.940 134 K CB 0.019 32.473 32.500 -0.077 0.000 0.729 134 K HN 0.443 nan 8.250 nan 0.000 0.451 135 H N -1.237 117.826 119.070 -0.011 0.000 2.507 135 H HA 0.143 4.692 4.556 -0.011 0.000 0.294 135 H C 0.564 175.884 175.328 -0.013 0.000 1.064 135 H CA 0.598 56.638 56.048 -0.015 0.000 1.138 135 H CB 1.006 30.757 29.762 -0.019 0.000 1.515 135 H HN 0.548 nan 8.280 nan 0.000 0.547 136 G N 0.832 109.667 108.800 0.059 0.000 2.159 136 G HA2 -0.252 3.701 3.960 -0.012 0.000 0.227 136 G HA3 -0.252 3.701 3.960 -0.012 0.000 0.227 136 G C 0.558 175.479 174.900 0.034 0.000 0.986 136 G CA -0.012 45.111 45.100 0.038 0.000 0.651 136 G HN 0.613 nan 8.290 nan 0.000 0.523 137 A N 0.291 123.132 122.820 0.034 0.000 2.540 137 A HA 0.435 4.748 4.320 -0.012 0.000 0.239 137 A C 0.534 178.125 177.584 0.012 0.000 1.061 137 A CA 0.813 52.858 52.037 0.013 0.000 0.758 137 A CB 0.293 19.292 19.000 -0.001 0.000 0.991 137 A HN 0.532 nan 8.150 nan 0.000 0.502 138 D N 2.785 123.194 120.400 0.015 0.000 2.344 138 D HA 0.087 4.720 4.640 -0.012 0.000 0.253 138 D C 0.977 177.287 176.300 0.016 0.000 1.255 138 D CA 0.085 54.102 54.000 0.027 0.000 0.894 138 D CB 0.999 41.833 40.800 0.056 0.000 1.067 138 D HN 0.183 nan 8.370 nan 0.000 0.492 139 V N 4.798 124.723 119.914 0.020 0.000 2.626 139 V HA -0.152 3.961 4.120 -0.012 0.000 0.252 139 V C 1.272 177.397 176.094 0.052 0.000 1.067 139 V CA 1.374 63.690 62.300 0.027 0.000 1.081 139 V CB -0.296 31.541 31.823 0.022 0.000 0.686 139 V HN 0.529 nan 8.190 nan 0.000 0.468 140 N N 0.829 119.562 118.700 0.056 0.000 2.398 140 N HA 0.185 4.918 4.740 -0.012 0.000 0.188 140 N C 0.613 176.202 175.510 0.132 0.000 1.122 140 N CA 0.684 53.783 53.050 0.081 0.000 0.866 140 N CB 0.071 38.591 38.487 0.054 0.000 0.970 140 N HN 0.518 nan 8.380 nan 0.000 0.462 141 A N 0.945 123.850 122.820 0.142 0.000 2.531 141 A HA 0.093 4.406 4.320 -0.012 0.000 0.236 141 A C 0.343 178.169 177.584 0.403 0.000 1.062 141 A CA 0.318 52.505 52.037 0.250 0.000 0.760 141 A CB 0.336 19.471 19.000 0.225 0.000 0.995 141 A HN 0.227 nan 8.150 nan 0.000 0.501 142 Q N 0.529 120.591 119.800 0.436 0.000 2.377 142 Q HA 0.413 4.746 4.340 -0.012 0.000 0.271 142 Q C -0.943 175.280 176.000 0.371 0.000 1.077 142 Q CA -0.934 55.086 55.803 0.363 0.000 0.820 142 Q CB 1.970 30.833 28.738 0.207 0.000 1.347 142 Q HN 0.901 nan 8.270 nan 0.000 0.444 143 D N 0.331 120.795 120.400 0.107 0.000 2.511 143 D HA 0.093 4.726 4.640 -0.012 0.000 0.276 143 D C 0.208 176.461 176.300 -0.078 0.000 1.220 143 D CA -0.583 53.408 54.000 -0.015 0.000 1.077 143 D CB 0.600 41.262 40.800 -0.230 0.000 1.126 143 D HN 0.163 nan 8.370 nan 0.000 0.583 144 K N -1.575 118.622 120.400 -0.338 0.000 2.574 144 K HA 0.109 4.422 4.320 -0.012 0.000 0.193 144 K C 0.113 176.346 176.600 -0.612 0.000 1.035 144 K CA 0.523 56.516 56.287 -0.489 0.000 0.982 144 K CB -0.373 31.710 32.500 -0.695 0.000 0.795 144 K HN 0.323 nan 8.250 nan 0.000 0.491 145 F N -1.477 118.451 119.950 -0.038 0.000 2.654 145 F HA 0.300 4.822 4.527 -0.008 0.000 0.303 145 F C 1.367 177.169 175.800 0.003 0.000 1.099 145 F CA -0.220 57.770 58.000 -0.017 0.000 1.270 145 F CB 0.607 39.596 39.000 -0.018 0.000 1.024 145 F HN 0.030 nan 8.300 nan 0.000 0.548 146 G N 0.381 109.252 108.800 0.118 0.000 2.168 146 G HA2 -0.274 3.679 3.960 -0.012 0.000 0.263 146 G HA3 -0.274 3.679 3.960 -0.012 0.000 0.263 146 G C 0.381 175.358 174.900 0.127 0.000 0.977 146 G CA -0.096 45.069 45.100 0.109 0.000 0.659 146 G HN 0.131 nan 8.290 nan 0.000 0.533 147 K N 1.438 121.920 120.400 0.137 0.000 2.205 147 K HA 0.544 4.857 4.320 -0.012 0.000 0.279 147 K C 0.948 177.635 176.600 0.145 0.000 1.027 147 K CA 0.371 56.730 56.287 0.120 0.000 0.932 147 K CB 1.357 33.912 32.500 0.091 0.000 1.032 147 K HN 0.498 nan 8.250 nan 0.000 0.466 148 T N -2.218 112.467 114.554 0.218 0.000 2.923 148 T HA 0.432 4.775 4.350 -0.012 0.000 0.281 148 T C 1.391 176.311 174.700 0.366 0.000 0.995 148 T CA -0.329 61.978 62.100 0.346 0.000 0.985 148 T CB 1.394 70.431 68.868 0.282 0.000 1.114 148 T HN 0.398 nan 8.240 nan 0.000 0.548 149 A N 0.215 123.281 122.820 0.410 0.000 1.933 149 A HA 0.043 4.356 4.320 -0.012 0.000 0.218 149 A C 1.907 179.612 177.584 0.203 0.000 1.175 149 A CA 1.487 53.707 52.037 0.306 0.000 0.628 149 A CB -1.270 17.817 19.000 0.145 0.000 0.814 149 A HN 0.864 nan 8.150 nan 0.000 0.444 150 F N 1.458 121.457 119.950 0.082 0.000 2.075 150 F HA -0.200 4.320 4.527 -0.013 0.000 0.297 150 F C 1.844 177.666 175.800 0.035 0.000 1.113 150 F CA 2.165 60.193 58.000 0.046 0.000 1.218 150 F CB -0.265 38.760 39.000 0.042 0.000 0.984 150 F HN 0.247 nan 8.300 nan 0.000 0.472 151 D N 0.909 121.365 120.400 0.093 0.000 2.116 151 D HA -0.234 4.399 4.640 -0.012 0.000 0.193 151 D C 2.459 178.681 176.300 -0.130 0.000 0.998 151 D CA 2.118 56.091 54.000 -0.045 0.000 0.836 151 D CB -0.612 40.240 40.800 0.087 0.000 0.951 151 D HN 0.396 nan 8.370 nan 0.000 0.449 152 I N 1.279 121.815 120.570 -0.056 0.000 2.286 152 I HA -0.271 3.892 4.170 -0.012 0.000 0.248 152 I C 2.607 178.631 176.117 -0.154 0.000 1.115 152 I CA 1.212 62.455 61.300 -0.095 0.000 1.392 152 I CB -0.282 37.686 38.000 -0.053 0.000 1.065 152 I HN 0.017 nan 8.210 nan 0.000 0.418 153 S N 1.826 117.427 115.700 -0.165 0.000 2.368 153 S HA -0.192 4.271 4.470 -0.012 0.000 0.225 153 S C 2.082 176.545 174.600 -0.229 0.000 1.030 153 S CA 1.363 59.453 58.200 -0.184 0.000 0.999 153 S CB -0.908 62.205 63.200 -0.146 0.000 0.844 153 S HN 0.633 nan 8.310 nan 0.000 0.459 154 I N -0.254 120.121 120.570 -0.324 0.000 2.406 154 I HA 0.014 4.177 4.170 -0.012 0.000 0.249 154 I C 1.519 177.519 176.117 -0.195 0.000 1.122 154 I CA 1.520 62.651 61.300 -0.281 0.000 1.431 154 I CB -0.543 37.232 38.000 -0.374 0.000 1.087 154 I HN -0.012 nan 8.210 nan 0.000 0.424 155 D N 1.723 122.011 120.400 -0.186 0.000 2.218 155 D HA -0.123 4.510 4.640 -0.012 0.000 0.204 155 D C 1.443 177.658 176.300 -0.143 0.000 0.976 155 D CA 1.024 54.938 54.000 -0.143 0.000 0.853 155 D CB -0.315 40.404 40.800 -0.134 0.000 0.939 155 D HN 0.504 nan 8.370 nan 0.000 0.481 156 N N -0.463 118.140 118.700 -0.163 0.000 2.268 156 N HA 0.103 4.836 4.740 -0.012 0.000 0.204 156 N C 1.013 176.440 175.510 -0.139 0.000 1.124 156 N CA 0.533 53.484 53.050 -0.165 0.000 0.838 156 N CB 1.418 39.774 38.487 -0.217 0.000 0.994 156 N HN 0.157 nan 8.380 nan 0.000 0.489 157 G N 1.538 110.261 108.800 -0.127 0.000 2.143 157 G HA2 -0.234 3.719 3.960 -0.012 0.000 0.249 157 G HA3 -0.234 3.719 3.960 -0.012 0.000 0.249 157 G C -0.056 174.785 174.900 -0.098 0.000 0.981 157 G CA -0.301 44.738 45.100 -0.102 0.000 0.665 157 G HN 0.282 nan 8.290 nan 0.000 0.528 158 N N 1.540 120.170 118.700 -0.117 0.000 3.322 158 N HA 0.215 4.948 4.740 -0.012 0.000 0.290 158 N C 1.670 177.124 175.510 -0.093 0.000 1.297 158 N CA 0.396 53.386 53.050 -0.101 0.000 1.167 158 N CB 0.776 39.194 38.487 -0.115 0.000 1.434 158 N HN 0.720 nan 8.380 nan 0.000 0.526 159 E N 1.207 121.361 120.200 -0.076 0.000 2.208 159 E HA -0.189 4.154 4.350 -0.012 0.000 0.193 159 E C 0.560 177.145 176.600 -0.025 0.000 0.988 159 E CA 1.031 57.393 56.400 -0.063 0.000 0.828 159 E CB -0.065 29.607 29.700 -0.048 0.000 0.763 159 E HN 0.403 nan 8.360 nan 0.000 0.478 160 D N 1.073 121.462 120.400 -0.019 0.000 2.221 160 D HA -0.177 4.456 4.640 -0.012 0.000 0.204 160 D C 2.037 178.345 176.300 0.012 0.000 0.982 160 D CA 0.659 54.659 54.000 0.001 0.000 0.857 160 D CB -0.392 40.407 40.800 -0.002 0.000 0.934 160 D HN 0.239 nan 8.370 nan 0.000 0.475 161 L N 0.766 121.987 121.223 -0.003 0.000 2.127 161 L HA 0.172 4.505 4.340 -0.012 0.000 0.203 161 L C 2.754 179.650 176.870 0.043 0.000 1.080 161 L CA 1.182 56.030 54.840 0.013 0.000 0.768 161 L CB -0.668 41.383 42.059 -0.014 0.000 0.924 161 L HN 0.060 nan 8.230 nan 0.000 0.444 162 A N -0.609 122.217 122.820 0.010 0.000 1.917 162 A HA -0.317 3.996 4.320 -0.012 0.000 0.219 162 A C 2.299 180.014 177.584 0.218 0.000 1.182 162 A CA 2.169 54.242 52.037 0.060 0.000 0.633 162 A CB -0.672 18.253 19.000 -0.125 0.000 0.819 162 A HN 0.528 nan 8.150 nan 0.000 0.448 163 E N 0.062 120.336 120.200 0.123 0.000 2.110 163 E HA -0.184 4.159 4.350 -0.012 0.000 0.193 163 E C 1.882 178.541 176.600 0.097 0.000 0.988 163 E CA 1.506 57.975 56.400 0.114 0.000 0.804 163 E CB -0.265 29.474 29.700 0.065 0.000 0.745 163 E HN 0.826 nan 8.360 nan 0.000 0.458 164 I N -1.725 118.896 120.570 0.085 0.000 3.251 164 I HA -0.001 4.162 4.170 -0.012 0.000 0.277 164 I C 1.534 177.697 176.117 0.077 0.000 1.268 164 I CA 0.436 61.776 61.300 0.066 0.000 1.449 164 I CB 0.095 38.124 38.000 0.050 0.000 1.083 164 I HN 0.007 nan 8.210 nan 0.000 0.464 165 L N 0.757 122.058 121.223 0.131 0.000 2.611 165 L HA 0.260 4.593 4.340 -0.012 0.000 0.229 165 L C 1.038 177.959 176.870 0.085 0.000 1.137 165 L CA 0.139 55.065 54.840 0.144 0.000 0.901 165 L CB -0.136 42.080 42.059 0.262 0.000 1.098 165 L HN 0.445 nan 8.230 nan 0.000 0.456 166 Q N 0.000 119.826 119.800 0.043 0.000 2.315 166 Q HA 0.000 4.333 4.340 -0.012 0.000 0.214 166 Q CA 0.000 55.737 55.803 -0.111 0.000 1.022 166 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 166 Q HN 0.000 nan 8.270 nan 0.000 0.481