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 1n0g_1_B DATA FIRST_RESID 22 DATA SEQUENCE FQGHMLLGTF NITLDAKNRI SLPAKLRAFF EGSIVINRGF ENCLEVRKPQ DATA SEQUENCE DFQKYFEQFN SFPSTQKDTR TLKRLIFANA NFVDVDTAGR VLIPNNLIND DATA SEQUENCE AKLDKEIVLI GQFDHLEIWD KKLYEDYLAN SESLETVAER M 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 22 F HA 0.000 nan 4.527 nan 0.000 0.279 22 F C 0.000 175.789 175.800 -0.019 0.000 0.967 22 F CA 0.000 57.995 58.000 -0.009 0.000 1.383 22 F CB 0.000 39.008 39.000 0.014 0.000 1.145 23 Q N 1.634 121.527 119.800 0.155 0.000 2.224 23 Q HA -0.015 4.325 4.340 0.000 0.000 0.213 23 Q C 1.566 177.601 176.000 0.058 0.000 0.998 23 Q CA 2.087 57.941 55.803 0.085 0.000 0.895 23 Q CB -1.094 27.670 28.738 0.045 0.000 0.926 23 Q HN 0.568 nan 8.270 nan 0.000 0.417 24 G N -1.647 107.184 108.800 0.052 0.000 4.716 24 G HA2 0.252 4.212 3.960 0.000 0.000 0.282 24 G HA3 0.252 4.212 3.960 0.000 0.000 0.282 24 G C -0.372 174.744 174.900 0.359 0.000 1.173 24 G CA -0.397 44.773 45.100 0.116 0.000 0.913 24 G HN 0.413 nan 8.290 nan 0.000 0.566 25 H N -0.540 118.609 119.070 0.132 0.000 3.622 25 H HA 0.310 4.867 4.556 0.000 0.000 0.259 25 H C 0.115 175.444 175.328 0.003 0.000 1.145 25 H CA -0.148 56.048 56.048 0.246 0.000 1.178 25 H CB 0.975 30.813 29.762 0.126 0.000 1.542 25 H HN 0.229 nan 8.280 nan 0.000 0.586 26 M N 2.302 121.813 119.600 -0.147 0.000 2.085 26 M HA 0.263 4.743 4.480 0.000 0.000 0.309 26 M C -1.097 174.893 176.300 -0.515 0.000 0.947 26 M CA -0.484 54.432 55.300 -0.640 0.000 0.918 26 M CB 2.553 34.853 32.600 -0.499 0.000 1.504 26 M HN -0.002 nan 8.290 nan 0.000 0.420 27 L N 5.640 126.456 121.223 -0.678 0.000 2.433 27 L HA 0.379 4.719 4.340 0.000 0.000 0.284 27 L C -0.623 176.140 176.870 -0.177 0.000 1.120 27 L CA 0.178 54.752 54.840 -0.444 0.000 0.879 27 L CB -0.376 41.364 42.059 -0.531 0.000 1.232 27 L HN 0.613 nan 8.230 nan 0.000 0.454 28 L N 2.312 123.511 121.223 -0.041 0.000 2.303 28 L HA 0.897 5.237 4.340 0.000 0.000 0.256 28 L C 0.551 177.475 176.870 0.089 0.000 1.034 28 L CA -0.833 54.028 54.840 0.035 0.000 0.832 28 L CB 1.996 44.072 42.059 0.029 0.000 1.403 28 L HN 0.680 nan 8.230 nan 0.000 0.419 29 G N 0.442 109.241 108.800 -0.001 0.000 2.760 29 G HA2 -0.126 3.835 3.960 0.000 0.000 0.246 29 G HA3 -0.126 3.835 3.960 0.000 0.000 0.246 29 G C -0.717 174.062 174.900 -0.201 0.000 1.359 29 G CA -0.492 44.515 45.100 -0.154 0.000 0.861 29 G HN 0.597 nan 8.290 nan 0.000 0.541 30 T N 0.570 114.853 114.554 -0.452 0.000 2.879 30 T HA 0.639 4.990 4.350 0.000 0.000 0.290 30 T C -0.904 173.453 174.700 -0.571 0.000 0.993 30 T CA -0.170 61.738 62.100 -0.320 0.000 0.975 30 T CB 1.077 69.850 68.868 -0.159 0.000 0.981 30 T HN 0.592 nan 8.240 nan 0.000 0.439 31 F N 2.261 122.189 119.950 -0.037 0.000 2.493 31 F HA 0.439 4.966 4.527 0.000 0.000 0.329 31 F C 0.585 176.374 175.800 -0.019 0.000 1.126 31 F CA -1.112 56.877 58.000 -0.018 0.000 0.937 31 F CB 1.491 40.484 39.000 -0.011 0.000 1.146 31 F HN 0.340 nan 8.300 nan 0.000 0.442 32 N N 5.647 124.430 118.700 0.139 0.000 2.439 32 N HA 0.507 5.247 4.740 0.000 0.000 0.249 32 N C -0.703 174.867 175.510 0.100 0.000 1.003 32 N CA -0.066 53.040 53.050 0.093 0.000 0.942 32 N CB 1.567 40.089 38.487 0.058 0.000 1.115 32 N HN 0.689 nan 8.380 nan 0.000 0.505 33 I N -1.543 119.078 120.570 0.086 0.000 3.239 33 I HA 0.676 4.846 4.170 0.000 0.000 0.314 33 I C -0.144 176.001 176.117 0.046 0.000 1.126 33 I CA -0.870 60.467 61.300 0.062 0.000 0.973 33 I CB 2.322 40.352 38.000 0.051 0.000 1.252 33 I HN 0.193 nan 8.210 nan 0.000 0.463 34 T N 0.518 115.092 114.554 0.033 0.000 2.916 34 T HA 0.471 4.822 4.350 0.000 0.000 0.292 34 T C -0.581 174.130 174.700 0.017 0.000 1.055 34 T CA -0.809 61.307 62.100 0.028 0.000 1.009 34 T CB 1.868 70.751 68.868 0.026 0.000 1.118 34 T HN 0.674 nan 8.240 nan 0.000 0.497 35 L N 3.360 124.592 121.223 0.016 0.000 2.369 35 L HA 0.330 4.671 4.340 0.000 0.000 0.279 35 L C 0.210 177.083 176.870 0.004 0.000 1.108 35 L CA 0.066 54.910 54.840 0.006 0.000 0.852 35 L CB -0.297 41.766 42.059 0.007 0.000 1.169 35 L HN 1.058 nan 8.230 nan 0.000 0.452 36 D N 3.850 124.250 120.400 -0.000 0.000 2.368 36 D HA 0.125 4.765 4.640 0.000 0.000 0.240 36 D C 1.141 177.440 176.300 -0.002 0.000 1.169 36 D CA 0.347 54.347 54.000 -0.001 0.000 0.906 36 D CB 1.159 41.956 40.800 -0.004 0.000 1.187 36 D HN 0.613 nan 8.370 nan 0.000 0.435 37 A N 1.910 124.730 122.820 -0.000 0.000 2.186 37 A HA -0.160 4.160 4.320 0.000 0.000 0.219 37 A C 1.505 179.087 177.584 -0.004 0.000 1.159 37 A CA 1.115 53.151 52.037 -0.001 0.000 0.680 37 A CB -0.458 18.542 19.000 0.000 0.000 0.787 37 A HN 0.616 nan 8.150 nan 0.000 0.467 38 K N -1.068 119.328 120.400 -0.006 0.000 2.455 38 K HA 0.186 4.506 4.320 0.000 0.000 0.206 38 K C -0.227 176.366 176.600 -0.012 0.000 1.027 38 K CA 0.022 56.304 56.287 -0.009 0.000 1.113 38 K CB -0.025 32.470 32.500 -0.009 0.000 0.850 38 K HN 0.589 nan 8.250 nan 0.000 0.503 39 N N 1.494 120.187 118.700 -0.011 0.000 2.776 39 N HA -0.190 4.550 4.740 0.000 0.000 0.250 39 N C -0.758 174.740 175.510 -0.021 0.000 1.112 39 N CA 0.329 53.370 53.050 -0.015 0.000 0.733 39 N CB -0.461 38.016 38.487 -0.017 0.000 1.097 39 N HN 0.215 nan 8.380 nan 0.000 0.558 40 R N 0.092 120.581 120.500 -0.019 0.000 2.596 40 R HA 0.684 5.024 4.340 0.000 0.000 0.267 40 R C -0.516 175.769 176.300 -0.025 0.000 1.026 40 R CA -0.575 55.510 56.100 -0.025 0.000 1.087 40 R CB 1.272 31.559 30.300 -0.022 0.000 1.132 40 R HN 0.043 nan 8.270 nan 0.000 0.531 41 I N -0.220 120.329 120.570 -0.035 0.000 2.608 41 I HA 0.219 4.390 4.170 0.000 0.000 0.295 41 I C -0.901 175.191 176.117 -0.041 0.000 1.049 41 I CA -0.137 61.142 61.300 -0.035 0.000 1.063 41 I CB 2.432 40.404 38.000 -0.046 0.000 1.248 41 I HN 0.457 nan 8.210 nan 0.000 0.424 42 S N 7.173 122.853 115.700 -0.033 0.000 2.423 42 S HA 0.523 4.993 4.470 0.000 0.000 0.317 42 S C -0.205 174.361 174.600 -0.057 0.000 1.065 42 S CA -0.615 57.563 58.200 -0.036 0.000 1.111 42 S CB 0.017 63.206 63.200 -0.018 0.000 0.968 42 S HN 0.415 nan 8.310 nan 0.000 0.474 43 L N 3.954 125.135 121.223 -0.070 0.000 2.514 43 L HA 0.111 4.451 4.340 0.000 0.000 0.280 43 L C -1.723 175.076 176.870 -0.117 0.000 1.223 43 L CA -1.384 53.396 54.840 -0.099 0.000 0.864 43 L CB -0.077 41.951 42.059 -0.051 0.000 1.118 43 L HN 0.352 nan 8.230 nan 0.000 0.494 44 P HA -0.101 nan 4.420 nan 0.000 0.310 44 P C 0.783 178.003 177.300 -0.132 0.000 1.512 44 P CA 0.972 63.909 63.100 -0.271 0.000 0.753 44 P CB 0.150 31.355 31.700 -0.826 0.000 1.608 45 A N 0.453 123.237 122.820 -0.061 0.000 1.265 45 A HA -0.459 3.861 4.320 0.000 0.000 0.291 45 A C 2.061 179.645 177.584 0.000 0.000 1.196 45 A CA 2.634 54.664 52.037 -0.012 0.000 1.094 45 A CB -2.114 16.888 19.000 0.004 0.000 1.471 45 A HN 0.423 nan 8.150 nan 0.000 0.723 46 K N -0.521 119.876 120.400 -0.005 0.000 2.113 46 K HA -0.095 4.226 4.320 0.000 0.000 0.208 46 K C 1.727 178.335 176.600 0.014 0.000 1.047 46 K CA 2.112 58.409 56.287 0.016 0.000 0.928 46 K CB -0.423 32.102 32.500 0.041 0.000 0.716 46 K HN 0.483 nan 8.250 nan 0.000 0.446 47 L N 1.805 123.010 121.223 -0.030 0.000 2.017 47 L HA -0.062 4.279 4.340 0.000 0.000 0.208 47 L C 2.483 179.455 176.870 0.169 0.000 1.073 47 L CA 1.586 56.441 54.840 0.024 0.000 0.745 47 L CB -0.818 41.225 42.059 -0.027 0.000 0.894 47 L HN 0.178 nan 8.230 nan 0.000 0.432 48 R N -0.554 120.040 120.500 0.157 0.000 2.198 48 R HA -0.298 4.042 4.340 0.000 0.000 0.258 48 R C 2.178 178.587 176.300 0.182 0.000 1.173 48 R CA 1.436 57.656 56.100 0.200 0.000 0.991 48 R CB -0.902 29.457 30.300 0.098 0.000 0.879 48 R HN 0.456 nan 8.270 nan 0.000 0.460 49 A N 1.347 124.237 122.820 0.117 0.000 1.849 49 A HA -0.251 4.069 4.320 0.000 0.000 0.217 49 A C 1.954 179.584 177.584 0.077 0.000 1.202 49 A CA 1.601 53.688 52.037 0.084 0.000 0.629 49 A CB -0.944 18.096 19.000 0.067 0.000 0.834 49 A HN 0.363 nan 8.150 nan 0.000 0.447 50 F N -0.277 119.598 119.950 -0.126 0.000 2.063 50 F HA -0.212 4.316 4.527 0.000 0.000 0.297 50 F C 0.578 176.131 175.800 -0.411 0.000 1.099 50 F CA 1.365 59.163 58.000 -0.336 0.000 1.220 50 F CB -0.425 38.180 39.000 -0.658 0.000 0.972 50 F HN 0.148 nan 8.300 nan 0.000 0.487 51 F N 0.131 120.161 119.950 0.134 0.000 2.370 51 F HA 0.263 4.790 4.527 0.000 0.000 0.319 51 F C 1.256 177.054 175.800 -0.003 0.000 1.129 51 F CA -1.033 56.989 58.000 0.037 0.000 1.109 51 F CB 0.171 39.238 39.000 0.112 0.000 1.262 51 F HN -0.191 nan 8.300 nan 0.000 0.534 52 E N 1.077 121.392 120.200 0.191 0.000 3.227 52 E HA 0.217 4.568 4.350 0.000 0.000 0.455 52 E C 1.307 177.973 176.600 0.111 0.000 0.292 52 E CA 0.579 57.038 56.400 0.099 0.000 2.635 52 E CB -0.769 28.970 29.700 0.065 0.000 2.232 52 E HN 0.707 nan 8.360 nan 0.000 0.443 53 G N 0.133 108.979 108.800 0.078 0.000 3.839 53 G HA2 0.234 4.194 3.960 0.000 0.000 0.286 53 G HA3 0.234 4.194 3.960 0.000 0.000 0.286 53 G C -0.280 174.646 174.900 0.043 0.000 1.005 53 G CA 0.269 45.400 45.100 0.052 0.000 0.824 53 G HN 0.271 nan 8.290 nan 0.000 0.489 54 S N -0.320 115.422 115.700 0.070 0.000 2.550 54 S HA 0.800 5.270 4.470 0.000 0.000 0.270 54 S C -0.996 173.663 174.600 0.098 0.000 1.145 54 S CA -0.799 57.445 58.200 0.072 0.000 0.852 54 S CB 2.246 65.497 63.200 0.084 0.000 1.119 54 S HN 0.835 nan 8.310 nan 0.000 0.465 55 I N -1.950 118.657 120.570 0.061 0.000 3.352 55 I HA 0.896 5.066 4.170 0.000 0.000 0.316 55 I C -1.597 174.490 176.117 -0.050 0.000 1.214 55 I CA -1.274 60.035 61.300 0.015 0.000 0.934 55 I CB 1.382 39.274 38.000 -0.179 0.000 1.310 55 I HN 0.484 nan 8.210 nan 0.000 0.475 56 V N 2.549 122.360 119.914 -0.171 0.000 2.444 56 V HA 0.386 4.507 4.120 0.000 0.000 0.294 56 V C 0.557 176.485 176.094 -0.276 0.000 1.022 56 V CA -0.186 61.842 62.300 -0.453 0.000 0.850 56 V CB 1.120 32.371 31.823 -0.954 0.000 0.992 56 V HN 0.893 nan 8.190 nan 0.000 0.426 57 I N 5.196 125.621 120.570 -0.242 0.000 2.368 57 I HA 0.178 4.348 4.170 0.000 0.000 0.238 57 I C 0.921 176.973 176.117 -0.108 0.000 1.076 57 I CA 1.385 62.598 61.300 -0.145 0.000 1.397 57 I CB -0.218 37.707 38.000 -0.125 0.000 1.141 57 I HN 1.152 nan 8.210 nan 0.000 0.430 58 N N 0.889 119.514 118.700 -0.124 0.000 4.303 58 N HA -0.318 4.422 4.740 0.000 0.000 0.329 58 N C -0.131 175.328 175.510 -0.084 0.000 1.822 58 N CA 0.933 53.945 53.050 -0.063 0.000 3.095 58 N CB -0.493 38.044 38.487 0.083 0.000 0.307 58 N HN 0.568 nan 8.380 nan 0.000 0.883 59 R N 1.578 122.004 120.500 -0.122 0.000 2.491 59 R HA 0.461 4.801 4.340 0.000 0.000 0.283 59 R C 0.847 176.995 176.300 -0.254 0.000 1.072 59 R CA 0.343 56.334 56.100 -0.181 0.000 1.048 59 R CB -0.014 30.172 30.300 -0.190 0.000 0.983 59 R HN 0.701 nan 8.270 nan 0.000 0.450 60 G N 2.470 111.104 108.800 -0.277 0.000 2.753 60 G HA2 0.403 4.363 3.960 0.000 0.000 0.285 60 G HA3 0.403 4.363 3.960 0.000 0.000 0.285 60 G C -1.096 173.560 174.900 -0.407 0.000 1.344 60 G CA -0.798 44.105 45.100 -0.328 0.000 1.050 60 G HN 0.437 nan 8.290 nan 0.000 0.532 61 F N -0.672 119.232 119.950 -0.077 0.000 2.379 61 F HA 0.441 4.969 4.527 0.000 0.000 0.332 61 F C 0.810 176.538 175.800 -0.120 0.000 1.096 61 F CA -0.019 57.952 58.000 -0.049 0.000 1.105 61 F CB 1.472 40.492 39.000 0.033 0.000 1.189 61 F HN 0.559 nan 8.300 nan 0.000 0.515 62 E N 1.258 121.540 120.200 0.137 0.000 2.694 62 E HA -0.274 4.076 4.350 0.000 0.000 0.272 62 E C -0.568 175.915 176.600 -0.194 0.000 1.040 62 E CA 0.656 57.093 56.400 0.061 0.000 0.809 62 E CB -1.766 28.045 29.700 0.186 0.000 1.389 62 E HN 0.669 nan 8.360 nan 0.000 0.413 63 N N -2.637 115.942 118.700 -0.202 0.000 2.740 63 N HA -0.275 4.465 4.740 0.000 0.000 0.248 63 N C 0.742 175.948 175.510 -0.507 0.000 1.062 63 N CA 1.220 54.113 53.050 -0.262 0.000 0.704 63 N CB -2.055 36.352 38.487 -0.134 0.000 0.968 63 N HN 0.659 nan 8.380 nan 0.000 0.547 64 C N -2.367 116.534 119.300 -0.664 0.000 3.019 64 C HA 0.541 5.001 4.460 0.000 0.000 0.295 64 C C 0.732 175.424 174.990 -0.497 0.000 1.256 64 C CA -0.361 58.103 59.018 -0.924 0.000 1.706 64 C CB -0.407 26.393 27.740 -1.567 0.000 2.153 64 C HN 0.435 nan 8.230 nan 0.000 0.618 65 L N 1.553 122.584 121.223 -0.319 0.000 2.041 65 L HA -0.105 4.235 4.340 0.000 0.000 0.469 65 L C -0.321 176.472 176.870 -0.128 0.000 1.003 65 L CA 1.087 55.808 54.840 -0.198 0.000 1.241 65 L CB -0.929 41.028 42.059 -0.171 0.000 1.215 65 L HN 0.626 nan 8.230 nan 0.000 0.624 66 E N 1.906 122.068 120.200 -0.063 0.000 2.232 66 E HA 0.854 5.204 4.350 0.000 0.000 0.264 66 E C -0.953 175.674 176.600 0.044 0.000 0.973 66 E CA -1.036 55.390 56.400 0.044 0.000 0.849 66 E CB 2.484 32.198 29.700 0.022 0.000 1.198 66 E HN 0.276 nan 8.360 nan 0.000 0.407 67 V N 2.161 122.144 119.914 0.116 0.000 2.524 67 V HA 0.386 4.507 4.120 0.000 0.000 0.297 67 V C -0.560 175.678 176.094 0.240 0.000 1.035 67 V CA -0.624 61.716 62.300 0.068 0.000 0.867 67 V CB 1.512 33.299 31.823 -0.059 0.000 1.004 67 V HN 0.577 nan 8.190 nan 0.000 0.426 68 R N 2.798 123.457 120.500 0.266 0.000 2.888 68 R HA 0.615 4.955 4.340 0.000 0.000 0.266 68 R C -0.845 175.741 176.300 0.476 0.000 1.020 68 R CA -1.126 55.248 56.100 0.456 0.000 0.963 68 R CB 2.628 33.174 30.300 0.410 0.000 1.197 68 R HN 0.520 nan 8.270 nan 0.000 0.481 69 K N 1.566 122.302 120.400 0.560 0.000 2.326 69 K HA 0.099 4.419 4.320 0.000 0.000 0.275 69 K C -1.843 174.933 176.600 0.292 0.000 1.018 69 K CA -1.462 55.073 56.287 0.413 0.000 0.962 69 K CB 0.670 33.270 32.500 0.165 0.000 0.953 69 K HN 0.201 nan 8.250 nan 0.000 0.475 70 P HA -0.248 nan 4.420 nan 0.000 0.216 70 P C 0.834 178.300 177.300 0.276 0.000 1.157 70 P CA 1.536 64.791 63.100 0.259 0.000 0.880 70 P CB 0.257 32.148 31.700 0.319 0.000 0.791 71 Q N -0.637 119.284 119.800 0.201 0.000 2.061 71 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 71 Q C 1.983 178.101 176.000 0.196 0.000 0.984 71 Q CA 1.705 57.607 55.803 0.164 0.000 0.846 71 Q CB -1.205 27.584 28.738 0.085 0.000 0.902 71 Q HN 0.310 nan 8.270 nan 0.000 0.421 72 D N -0.520 120.006 120.400 0.210 0.000 2.123 72 D HA -0.153 4.487 4.640 0.000 0.000 0.196 72 D C 1.595 178.075 176.300 0.300 0.000 0.992 72 D CA 0.783 54.926 54.000 0.239 0.000 0.833 72 D CB -0.274 40.689 40.800 0.272 0.000 0.954 72 D HN 0.191 nan 8.370 nan 0.000 0.455 73 F N 1.665 121.741 119.950 0.211 0.000 2.171 73 F HA -0.251 4.277 4.527 0.000 0.000 0.300 73 F C 2.480 178.453 175.800 0.288 0.000 1.090 73 F CA 1.490 59.645 58.000 0.258 0.000 1.293 73 F CB -0.175 38.904 39.000 0.133 0.000 1.013 73 F HN -0.152 nan 8.300 nan 0.000 0.486 74 Q N 1.070 121.075 119.800 0.341 0.000 2.077 74 Q HA -0.260 4.080 4.340 0.000 0.000 0.206 74 Q C 2.076 178.188 176.000 0.186 0.000 0.989 74 Q CA 2.350 58.296 55.803 0.238 0.000 0.853 74 Q CB -0.394 28.470 28.738 0.211 0.000 0.907 74 Q HN 0.438 nan 8.270 nan 0.000 0.418 75 K N -1.157 119.346 120.400 0.172 0.000 2.057 75 K HA -0.162 4.158 4.320 0.000 0.000 0.206 75 K C 2.109 178.790 176.600 0.135 0.000 1.050 75 K CA 1.155 57.523 56.287 0.134 0.000 0.935 75 K CB -0.443 32.133 32.500 0.127 0.000 0.715 75 K HN 0.270 nan 8.250 nan 0.000 0.439 76 Y N 0.940 121.251 120.300 0.019 0.000 2.181 76 Y HA -0.313 4.238 4.550 0.001 0.000 0.284 76 Y C 1.904 177.869 175.900 0.109 0.000 1.179 76 Y CA 1.440 59.543 58.100 0.006 0.000 1.179 76 Y CB -0.569 37.868 38.460 -0.038 0.000 0.973 76 Y HN 0.077 nan 8.280 nan 0.000 0.519 77 F N 1.272 121.151 119.950 -0.119 0.000 2.171 77 F HA -0.153 4.374 4.527 0.000 0.000 0.300 77 F C 2.077 177.888 175.800 0.017 0.000 1.090 77 F CA 1.913 59.893 58.000 -0.033 0.000 1.293 77 F CB -0.384 38.454 39.000 -0.271 0.000 1.013 77 F HN 0.045 nan 8.300 nan 0.000 0.486 78 E N 0.656 120.746 120.200 -0.184 0.000 2.070 78 E HA -0.309 4.041 4.350 0.000 0.000 0.197 78 E C 2.068 178.409 176.600 -0.431 0.000 1.004 78 E CA 1.828 58.052 56.400 -0.294 0.000 0.805 78 E CB -1.008 28.624 29.700 -0.114 0.000 0.744 78 E HN 0.630 nan 8.360 nan 0.000 0.451 79 Q N -0.590 118.946 119.800 -0.439 0.000 2.325 79 Q HA -0.164 4.176 4.340 0.000 0.000 0.211 79 Q C 1.943 177.341 176.000 -1.004 0.000 0.988 79 Q CA 1.227 56.633 55.803 -0.661 0.000 0.887 79 Q CB -0.282 28.067 28.738 -0.648 0.000 0.915 79 Q HN 0.268 nan 8.270 nan 0.000 0.440 80 F N 0.508 120.095 119.950 -0.605 0.000 2.219 80 F HA -0.029 4.498 4.527 0.000 0.000 0.294 80 F C 2.034 177.589 175.800 -0.408 0.000 1.086 80 F CA 0.468 58.231 58.000 -0.395 0.000 1.330 80 F CB -0.327 38.565 39.000 -0.181 0.000 1.047 80 F HN 0.033 nan 8.300 nan 0.000 0.495 81 N N -0.019 118.425 118.700 -0.427 0.000 2.184 81 N HA -0.218 4.523 4.740 0.000 0.000 0.190 81 N C 2.124 177.514 175.510 -0.200 0.000 1.011 81 N CA 1.436 54.323 53.050 -0.271 0.000 0.867 81 N CB -0.679 37.637 38.487 -0.286 0.000 0.993 81 N HN 0.236 nan 8.380 nan 0.000 0.433 82 S N 0.190 115.678 115.700 -0.354 0.000 2.359 82 S HA -0.116 4.354 4.470 0.000 0.000 0.223 82 S C 0.377 174.830 174.600 -0.245 0.000 1.039 82 S CA 0.650 58.627 58.200 -0.372 0.000 1.042 82 S CB -0.307 62.523 63.200 -0.616 0.000 0.915 82 S HN 0.133 nan 8.310 nan 0.000 0.439 83 F N 2.783 122.696 119.950 -0.062 0.000 2.572 83 F HA 0.313 4.840 4.527 0.000 0.000 0.370 83 F C -0.765 175.039 175.800 0.008 0.000 1.103 83 F CA -2.265 55.728 58.000 -0.012 0.000 1.286 83 F CB -0.952 38.075 39.000 0.045 0.000 1.105 83 F HN 0.151 nan 8.300 nan 0.000 0.583 84 P HA -0.367 nan 4.420 nan 0.000 0.241 84 P C 1.096 178.459 177.300 0.106 0.000 0.841 84 P CA 3.177 66.347 63.100 0.116 0.000 1.115 84 P CB 0.076 31.836 31.700 0.099 0.000 0.725 85 S N -6.204 109.557 115.700 0.101 0.000 1.598 85 S HA -0.110 4.360 4.470 0.000 0.000 0.245 85 S C 1.244 175.884 174.600 0.066 0.000 0.755 85 S CA 0.988 59.243 58.200 0.092 0.000 0.994 85 S CB -2.368 60.881 63.200 0.082 0.000 1.015 85 S HN 0.476 nan 8.310 nan 0.000 0.508 86 T N 0.287 114.874 114.554 0.055 0.000 3.100 86 T HA 0.285 4.635 4.350 0.000 0.000 0.253 86 T C 0.493 175.215 174.700 0.037 0.000 1.118 86 T CA 0.246 62.371 62.100 0.041 0.000 1.058 86 T CB -0.076 68.813 68.868 0.034 0.000 0.953 86 T HN 0.293 nan 8.240 nan 0.000 0.515 87 Q N 1.786 121.611 119.800 0.043 0.000 2.294 87 Q HA 0.285 4.625 4.340 0.000 0.000 0.257 87 Q C 1.138 177.154 176.000 0.027 0.000 0.955 87 Q CA -0.136 55.685 55.803 0.031 0.000 0.936 87 Q CB 1.869 30.626 28.738 0.031 0.000 1.188 87 Q HN 0.483 nan 8.270 nan 0.000 0.420 88 K N 3.003 123.414 120.400 0.018 0.000 2.074 88 K HA -0.246 4.074 4.320 0.000 0.000 0.209 88 K C 0.405 177.011 176.600 0.009 0.000 1.048 88 K CA 1.875 58.171 56.287 0.015 0.000 0.926 88 K CB 0.319 32.825 32.500 0.010 0.000 0.713 88 K HN 0.455 nan 8.250 nan 0.000 0.444 89 D N 0.091 120.492 120.400 0.001 0.000 2.092 89 D HA -0.138 4.502 4.640 0.000 0.000 0.193 89 D C 1.867 178.160 176.300 -0.012 0.000 0.994 89 D CA 1.825 55.818 54.000 -0.011 0.000 0.828 89 D CB -0.700 40.084 40.800 -0.027 0.000 0.963 89 D HN 0.297 nan 8.370 nan 0.000 0.450 90 T N 1.081 115.636 114.554 0.001 0.000 2.665 90 T HA -0.188 4.162 4.350 0.000 0.000 0.268 90 T C 1.970 176.696 174.700 0.043 0.000 1.035 90 T CA 1.261 63.383 62.100 0.035 0.000 1.151 90 T CB -0.155 68.773 68.868 0.099 0.000 0.862 90 T HN 0.196 nan 8.240 nan 0.000 0.438 91 R N 0.454 120.979 120.500 0.042 0.000 2.096 91 R HA -0.062 4.278 4.340 0.000 0.000 0.235 91 R C 2.745 179.052 176.300 0.011 0.000 1.127 91 R CA 1.577 57.701 56.100 0.040 0.000 0.968 91 R CB -0.709 29.614 30.300 0.039 0.000 0.861 91 R HN 0.362 nan 8.270 nan 0.000 0.440 92 T N 1.719 116.271 114.554 -0.004 0.000 2.777 92 T HA -0.087 4.263 4.350 0.000 0.000 0.266 92 T C 1.920 176.587 174.700 -0.055 0.000 1.040 92 T CA 0.835 62.923 62.100 -0.021 0.000 1.141 92 T CB -0.135 68.725 68.868 -0.014 0.000 0.868 92 T HN 0.111 nan 8.240 nan 0.000 0.444 93 L N 0.611 121.796 121.223 -0.063 0.000 1.955 93 L HA -0.174 4.166 4.340 0.000 0.000 0.213 93 L C 2.720 179.423 176.870 -0.278 0.000 1.072 93 L CA 1.672 56.437 54.840 -0.126 0.000 0.755 93 L CB -0.352 41.667 42.059 -0.068 0.000 0.888 93 L HN 0.202 nan 8.230 nan 0.000 0.432 94 K N -0.603 119.655 120.400 -0.237 0.000 2.089 94 K HA -0.258 4.063 4.320 0.000 0.000 0.210 94 K C 2.168 178.682 176.600 -0.144 0.000 1.048 94 K CA 1.768 57.918 56.287 -0.229 0.000 0.926 94 K CB -0.203 32.377 32.500 0.134 0.000 0.714 94 K HN 0.301 nan 8.250 nan 0.000 0.448 95 R N 0.592 121.053 120.500 -0.065 0.000 2.066 95 R HA -0.026 4.314 4.340 0.000 0.000 0.232 95 R C 2.383 178.629 176.300 -0.091 0.000 1.131 95 R CA 1.048 57.129 56.100 -0.033 0.000 0.955 95 R CB -0.326 29.968 30.300 -0.010 0.000 0.851 95 R HN 0.136 nan 8.270 nan 0.000 0.432 96 L N 0.310 121.452 121.223 -0.135 0.000 2.191 96 L HA -0.159 4.182 4.340 0.000 0.000 0.212 96 L C 2.125 178.866 176.870 -0.216 0.000 1.103 96 L CA 1.165 55.915 54.840 -0.149 0.000 0.769 96 L CB -0.275 41.701 42.059 -0.138 0.000 0.908 96 L HN 0.224 nan 8.230 nan 0.000 0.438 97 I N -1.775 118.581 120.570 -0.356 0.000 2.522 97 I HA -0.131 4.040 4.170 0.000 0.000 0.240 97 I C 2.096 178.040 176.117 -0.288 0.000 1.078 97 I CA 0.656 61.689 61.300 -0.444 0.000 1.422 97 I CB -0.232 37.297 38.000 -0.785 0.000 1.188 97 I HN -0.014 nan 8.210 nan 0.000 0.442 98 F N 1.469 121.398 119.950 -0.036 0.000 2.293 98 F HA -0.047 4.480 4.527 0.000 0.000 0.300 98 F C 2.460 178.245 175.800 -0.025 0.000 1.086 98 F CA 0.750 58.756 58.000 0.010 0.000 1.375 98 F CB -1.142 37.856 39.000 -0.003 0.000 1.045 98 F HN 0.009 nan 8.300 nan 0.000 0.516 99 A N -0.482 122.398 122.820 0.099 0.000 2.235 99 A HA 0.004 4.325 4.320 0.000 0.000 0.208 99 A C 1.560 179.149 177.584 0.009 0.000 1.172 99 A CA 0.834 52.899 52.037 0.047 0.000 0.786 99 A CB -0.526 18.485 19.000 0.019 0.000 0.804 99 A HN 0.295 nan 8.150 nan 0.000 0.479 100 N N -0.482 118.214 118.700 -0.007 0.000 2.171 100 N HA 0.236 4.977 4.740 0.000 0.000 0.212 100 N C 0.336 175.816 175.510 -0.050 0.000 1.184 100 N CA 0.552 53.578 53.050 -0.040 0.000 0.888 100 N CB 0.458 38.901 38.487 -0.073 0.000 1.038 100 N HN 0.373 nan 8.380 nan 0.000 0.517 101 A N 0.710 123.513 122.820 -0.028 0.000 2.351 101 A HA 0.438 4.759 4.320 0.000 0.000 0.257 101 A C 0.601 178.083 177.584 -0.170 0.000 1.087 101 A CA 0.002 51.962 52.037 -0.128 0.000 0.798 101 A CB 0.389 19.299 19.000 -0.149 0.000 1.033 101 A HN 0.190 nan 8.150 nan 0.000 0.488 102 N N -1.147 117.412 118.700 -0.235 0.000 2.272 102 N HA 0.293 5.033 4.740 0.000 0.000 0.228 102 N C -1.274 174.227 175.510 -0.014 0.000 1.206 102 N CA 0.108 53.087 53.050 -0.117 0.000 0.855 102 N CB 0.308 38.756 38.487 -0.066 0.000 1.248 102 N HN 0.500 nan 8.380 nan 0.000 0.476 103 F N 0.266 120.114 119.950 -0.171 0.000 2.137 103 F HA -0.175 4.352 4.527 0.000 0.000 0.491 103 F C -1.113 174.625 175.800 -0.104 0.000 1.255 103 F CA -0.446 57.469 58.000 -0.141 0.000 1.583 103 F CB -1.016 37.912 39.000 -0.120 0.000 2.521 103 F HN -0.286 nan 8.300 nan 0.000 0.727 104 V N 3.876 123.850 119.914 0.101 0.000 2.841 104 V HA 0.489 4.609 4.120 0.000 0.000 0.310 104 V C -0.329 175.776 176.094 0.019 0.000 1.090 104 V CA -1.142 61.175 62.300 0.027 0.000 0.930 104 V CB 2.359 34.163 31.823 -0.031 0.000 1.014 104 V HN 0.491 nan 8.190 nan 0.000 0.425 105 D N 2.054 122.455 120.400 0.002 0.000 2.256 105 D HA 0.399 5.040 4.640 0.000 0.000 0.250 105 D C -0.311 175.977 176.300 -0.019 0.000 1.093 105 D CA -0.051 53.947 54.000 -0.004 0.000 0.882 105 D CB 2.255 43.049 40.800 -0.010 0.000 1.185 105 D HN 0.274 nan 8.370 nan 0.000 0.437 106 V N 3.196 123.099 119.914 -0.018 0.000 2.488 106 V HA 0.058 4.178 4.120 0.000 0.000 0.277 106 V C 0.593 176.680 176.094 -0.012 0.000 1.046 106 V CA -0.761 61.522 62.300 -0.028 0.000 0.986 106 V CB 0.991 32.801 31.823 -0.021 0.000 0.989 106 V HN 0.524 nan 8.190 nan 0.000 0.475 107 D N 3.094 123.484 120.400 -0.016 0.000 2.393 107 D HA 0.054 4.694 4.640 0.000 0.000 0.246 107 D C 1.485 177.782 176.300 -0.004 0.000 1.275 107 D CA 0.254 54.248 54.000 -0.010 0.000 0.979 107 D CB 0.380 41.172 40.800 -0.013 0.000 1.101 107 D HN 0.562 nan 8.370 nan 0.000 0.505 108 T N -2.308 112.244 114.554 -0.002 0.000 2.653 108 T HA -0.227 4.123 4.350 0.000 0.000 0.268 108 T C 1.827 176.529 174.700 0.003 0.000 1.035 108 T CA 1.679 63.779 62.100 0.001 0.000 1.154 108 T CB -0.956 67.912 68.868 -0.000 0.000 0.862 108 T HN 0.593 nan 8.240 nan 0.000 0.441 109 A N 1.010 123.829 122.820 -0.001 0.000 2.252 109 A HA 0.529 4.849 4.320 0.000 0.000 0.207 109 A C 1.986 179.570 177.584 -0.001 0.000 1.194 109 A CA 0.689 52.725 52.037 -0.000 0.000 0.809 109 A CB -1.314 17.685 19.000 -0.003 0.000 0.814 109 A HN 1.532 nan 8.150 nan 0.000 0.482 110 G N -0.813 107.986 108.800 -0.001 0.000 2.147 110 G HA2 -0.260 3.700 3.960 0.000 0.000 0.244 110 G HA3 -0.260 3.700 3.960 0.000 0.000 0.244 110 G C 0.175 175.062 174.900 -0.021 0.000 1.005 110 G CA 0.403 45.502 45.100 -0.001 0.000 0.713 110 G HN 0.666 nan 8.290 nan 0.000 0.515 111 R N -1.284 119.201 120.500 -0.025 0.000 2.573 111 R HA 0.752 5.092 4.340 0.000 0.000 0.272 111 R C -0.137 176.134 176.300 -0.048 0.000 1.009 111 R CA -0.656 55.423 56.100 -0.036 0.000 1.059 111 R CB 1.880 32.164 30.300 -0.026 0.000 1.112 111 R HN 0.137 nan 8.270 nan 0.000 0.517 112 V N 2.641 122.519 119.914 -0.060 0.000 2.577 112 V HA 0.244 4.365 4.120 0.000 0.000 0.303 112 V C -1.157 174.903 176.094 -0.056 0.000 1.042 112 V CA -0.903 61.355 62.300 -0.071 0.000 0.872 112 V CB 1.830 33.586 31.823 -0.111 0.000 0.998 112 V HN 0.470 nan 8.190 nan 0.000 0.423 113 L N 7.003 128.198 121.223 -0.046 0.000 2.315 113 L HA 0.502 4.842 4.340 0.000 0.000 0.283 113 L C -0.240 176.603 176.870 -0.045 0.000 1.089 113 L CA 0.588 55.405 54.840 -0.038 0.000 0.833 113 L CB 0.335 42.376 42.059 -0.030 0.000 1.170 113 L HN 0.510 nan 8.230 nan 0.000 0.442 114 I N 7.978 128.521 120.570 -0.044 0.000 2.325 114 I HA 0.281 4.451 4.170 0.000 0.000 0.291 114 I C -1.824 174.268 176.117 -0.043 0.000 1.019 114 I CA -1.836 59.434 61.300 -0.050 0.000 1.302 114 I CB 0.882 38.851 38.000 -0.051 0.000 1.401 114 I HN 0.533 nan 8.210 nan 0.000 0.485 115 P HA 0.015 nan 4.420 nan 0.000 0.268 115 P C 0.235 177.513 177.300 -0.037 0.000 1.208 115 P CA -0.141 62.936 63.100 -0.038 0.000 0.777 115 P CB 0.440 32.115 31.700 -0.042 0.000 0.875 116 N N 3.041 121.723 118.700 -0.030 0.000 2.025 116 N HA -0.223 4.518 4.740 0.000 0.000 0.194 116 N C 1.232 176.723 175.510 -0.031 0.000 1.044 116 N CA 2.121 55.155 53.050 -0.027 0.000 0.851 116 N CB -1.397 37.078 38.487 -0.021 0.000 1.036 116 N HN 0.579 nan 8.380 nan 0.000 0.422 117 N N 1.274 119.955 118.700 -0.032 0.000 2.061 117 N HA -0.167 4.574 4.740 0.000 0.000 0.193 117 N C 1.649 177.130 175.510 -0.047 0.000 1.030 117 N CA 1.130 54.158 53.050 -0.037 0.000 0.856 117 N CB -0.498 37.967 38.487 -0.036 0.000 1.023 117 N HN 0.002 nan 8.380 nan 0.000 0.424 118 L N 0.497 121.687 121.223 -0.055 0.000 2.083 118 L HA -0.023 4.317 4.340 0.000 0.000 0.209 118 L C 2.296 179.126 176.870 -0.066 0.000 1.083 118 L CA 1.031 55.829 54.840 -0.070 0.000 0.752 118 L CB -0.733 41.280 42.059 -0.076 0.000 0.899 118 L HN 0.363 nan 8.230 nan 0.000 0.433 119 I N -0.226 120.314 120.570 -0.051 0.000 2.127 119 I HA -0.313 3.857 4.170 0.000 0.000 0.241 119 I C 2.188 178.283 176.117 -0.037 0.000 1.075 119 I CA 1.342 62.618 61.300 -0.041 0.000 1.334 119 I CB -1.009 36.973 38.000 -0.029 0.000 1.040 119 I HN 0.406 nan 8.210 nan 0.000 0.405 120 N N 1.105 119.785 118.700 -0.033 0.000 2.069 120 N HA -0.200 4.541 4.740 0.000 0.000 0.191 120 N C 1.425 176.914 175.510 -0.035 0.000 1.031 120 N CA 1.643 54.677 53.050 -0.027 0.000 0.852 120 N CB -0.501 37.972 38.487 -0.023 0.000 1.018 120 N HN 0.363 nan 8.380 nan 0.000 0.423 121 D N 0.935 121.305 120.400 -0.049 0.000 2.123 121 D HA -0.087 4.554 4.640 0.000 0.000 0.196 121 D C 1.363 177.616 176.300 -0.077 0.000 0.992 121 D CA 1.214 55.176 54.000 -0.064 0.000 0.833 121 D CB -0.230 40.521 40.800 -0.081 0.000 0.954 121 D HN 0.299 nan 8.370 nan 0.000 0.455 122 A N -0.081 122.686 122.820 -0.088 0.000 2.337 122 A HA 0.048 4.369 4.320 0.000 0.000 0.227 122 A C 0.234 177.786 177.584 -0.053 0.000 1.259 122 A CA -0.061 51.910 52.037 -0.110 0.000 0.870 122 A CB -0.096 18.817 19.000 -0.147 0.000 0.927 122 A HN -0.041 nan 8.150 nan 0.000 0.497 123 K N -1.054 119.330 120.400 -0.026 0.000 3.012 123 K HA -0.183 4.137 4.320 0.000 0.000 0.259 123 K C -0.605 176.004 176.600 0.015 0.000 0.989 123 K CA 0.378 56.667 56.287 0.004 0.000 0.728 123 K CB -2.263 30.253 32.500 0.027 0.000 1.260 123 K HN 0.357 nan 8.250 nan 0.000 0.480 124 L N 1.190 122.413 121.223 0.000 0.000 2.418 124 L HA 0.063 4.404 4.340 0.000 0.000 0.274 124 L C 1.535 178.413 176.870 0.014 0.000 1.135 124 L CA 0.768 55.614 54.840 0.009 0.000 0.870 124 L CB 0.617 42.671 42.059 -0.009 0.000 1.154 124 L HN 0.212 nan 8.230 nan 0.000 0.462 125 D N 2.640 123.056 120.400 0.026 0.000 2.931 125 D HA 0.208 4.848 4.640 0.000 0.000 0.241 125 D C -0.248 176.066 176.300 0.023 0.000 1.494 125 D CA 0.216 54.230 54.000 0.024 0.000 1.260 125 D CB 0.651 41.470 40.800 0.030 0.000 0.953 125 D HN 0.327 nan 8.370 nan 0.000 0.240 126 K N 0.054 120.473 120.400 0.030 0.000 2.513 126 K HA 0.385 4.705 4.320 0.000 0.000 0.251 126 K C -1.667 174.956 176.600 0.039 0.000 0.939 126 K CA -0.424 55.880 56.287 0.029 0.000 0.793 126 K CB 1.285 33.800 32.500 0.024 0.000 1.241 126 K HN 0.247 nan 8.250 nan 0.000 0.431 127 E N 3.437 123.661 120.200 0.040 0.000 7.441 127 E HA -0.110 4.240 4.350 0.000 0.000 0.202 127 E C -0.985 175.653 176.600 0.063 0.000 0.906 127 E CA 0.141 56.571 56.400 0.051 0.000 1.664 127 E CB -0.111 29.622 29.700 0.055 0.000 0.899 127 E HN 0.384 nan 8.360 nan 0.000 0.266 128 I N 2.397 123.003 120.570 0.060 0.000 2.750 128 I HA 0.570 4.740 4.170 0.000 0.000 0.308 128 I C 0.500 176.660 176.117 0.070 0.000 1.016 128 I CA -0.906 60.435 61.300 0.069 0.000 1.098 128 I CB 1.867 39.895 38.000 0.048 0.000 1.279 128 I HN 0.186 nan 8.210 nan 0.000 0.454 129 V N 5.019 124.974 119.914 0.068 0.000 2.483 129 V HA 0.415 4.535 4.120 0.000 0.000 0.297 129 V C -0.513 175.580 176.094 -0.002 0.000 1.027 129 V CA -0.577 61.719 62.300 -0.006 0.000 0.855 129 V CB 2.088 33.814 31.823 -0.160 0.000 0.995 129 V HN 0.349 nan 8.190 nan 0.000 0.424 130 L N 6.330 127.587 121.223 0.055 0.000 2.317 130 L HA 0.698 5.038 4.340 0.000 0.000 0.281 130 L C -0.230 176.710 176.870 0.117 0.000 1.024 130 L CA -0.168 54.735 54.840 0.105 0.000 0.810 130 L CB 1.607 43.747 42.059 0.135 0.000 1.240 130 L HN 0.659 nan 8.230 nan 0.000 0.427 131 I N -1.165 119.450 120.570 0.075 0.000 2.730 131 I HA 0.871 5.041 4.170 0.000 0.000 0.298 131 I C 0.232 176.388 176.117 0.064 0.000 1.089 131 I CA -0.843 60.486 61.300 0.048 0.000 1.041 131 I CB 2.172 40.142 38.000 -0.050 0.000 1.235 131 I HN 0.568 nan 8.210 nan 0.000 0.423 132 G N 3.370 112.212 108.800 0.070 0.000 2.372 132 G HA2 0.436 4.397 3.960 0.000 0.000 0.283 132 G HA3 0.436 4.397 3.960 0.000 0.000 0.283 132 G C -0.215 174.657 174.900 -0.047 0.000 1.177 132 G CA -0.256 44.843 45.100 -0.001 0.000 0.842 132 G HN 0.644 nan 8.290 nan 0.000 0.503 133 Q N 2.333 122.037 119.800 -0.160 0.000 2.158 133 Q HA 0.187 4.527 4.340 0.000 0.000 0.306 133 Q C 0.598 176.620 176.000 0.036 0.000 0.878 133 Q CA -0.919 54.793 55.803 -0.152 0.000 1.136 133 Q CB -0.090 28.303 28.738 -0.576 0.000 1.253 133 Q HN 0.744 nan 8.270 nan 0.000 0.441 134 F N 0.708 120.588 119.950 -0.116 0.000 2.557 134 F HA -0.548 3.980 4.527 0.000 0.000 0.706 134 F C 1.421 177.186 175.800 -0.058 0.000 0.487 134 F CA 2.624 60.582 58.000 -0.069 0.000 0.710 134 F CB -0.575 38.429 39.000 0.008 0.000 1.594 134 F HN 0.264 nan 8.300 nan 0.000 0.267 135 D N -0.469 120.158 120.400 0.379 0.000 2.078 135 D HA -0.108 4.532 4.640 0.000 0.000 0.193 135 D C 0.972 177.450 176.300 0.297 0.000 0.990 135 D CA 2.010 56.231 54.000 0.368 0.000 0.827 135 D CB -0.447 40.601 40.800 0.413 0.000 0.975 135 D HN 0.668 nan 8.370 nan 0.000 0.451 136 H N -1.348 117.789 119.070 0.113 0.000 2.960 136 H HA 0.609 5.165 4.556 0.000 0.000 0.302 136 H C -0.959 174.422 175.328 0.089 0.000 1.515 136 H CA -0.863 55.258 56.048 0.120 0.000 1.431 136 H CB 0.836 30.646 29.762 0.080 0.000 1.890 136 H HN -0.053 nan 8.280 nan 0.000 0.762 137 L N 0.399 121.681 121.223 0.097 0.000 2.401 137 L HA 0.330 4.670 4.340 0.000 0.000 0.266 137 L C -0.545 176.374 176.870 0.081 0.000 0.991 137 L CA -0.309 54.544 54.840 0.021 0.000 0.818 137 L CB 2.062 44.186 42.059 0.107 0.000 1.321 137 L HN 0.718 nan 8.230 nan 0.000 0.413 138 E N 4.233 124.476 120.200 0.071 0.000 2.195 138 E HA 0.523 4.874 4.350 0.000 0.000 0.271 138 E C -1.100 175.560 176.600 0.100 0.000 0.923 138 E CA -0.599 55.869 56.400 0.113 0.000 0.790 138 E CB 2.534 32.386 29.700 0.255 0.000 1.155 138 E HN 0.403 nan 8.360 nan 0.000 0.402 139 I N 2.639 123.192 120.570 -0.029 0.000 2.330 139 I HA 0.315 4.485 4.170 0.000 0.000 0.289 139 I C -0.936 175.135 176.117 -0.077 0.000 1.001 139 I CA -0.555 60.737 61.300 -0.013 0.000 1.193 139 I CB 0.643 38.610 38.000 -0.056 0.000 1.345 139 I HN 0.363 nan 8.210 nan 0.000 0.461 140 W N 4.090 125.329 121.300 -0.103 0.000 2.706 140 W HA 0.316 4.976 4.660 0.000 0.000 0.346 140 W C -0.148 176.361 176.519 -0.016 0.000 1.071 140 W CA -0.544 56.763 57.345 -0.064 0.000 1.206 140 W CB 1.085 30.469 29.460 -0.126 0.000 1.413 140 W HN 0.370 nan 8.180 nan 0.000 0.542 141 D N 1.929 122.510 120.400 0.303 0.000 2.348 141 D HA 0.051 4.691 4.640 0.000 0.000 0.253 141 D C 1.373 177.836 176.300 0.272 0.000 1.161 141 D CA 0.126 54.251 54.000 0.209 0.000 0.876 141 D CB 1.165 42.062 40.800 0.161 0.000 1.160 141 D HN 0.425 nan 8.370 nan 0.000 0.459 142 K N 3.365 123.881 120.400 0.195 0.000 2.077 142 K HA -0.354 3.966 4.320 0.000 0.000 0.213 142 K C 1.612 178.338 176.600 0.210 0.000 1.051 142 K CA 1.840 58.243 56.287 0.195 0.000 0.929 142 K CB 0.014 32.590 32.500 0.127 0.000 0.715 142 K HN 0.315 nan 8.250 nan 0.000 0.451 143 K N 0.937 121.438 120.400 0.169 0.000 1.973 143 K HA -0.089 4.232 4.320 0.000 0.000 0.212 143 K C 1.999 178.710 176.600 0.185 0.000 1.047 143 K CA 1.778 58.150 56.287 0.142 0.000 0.937 143 K CB -0.607 31.958 32.500 0.110 0.000 0.721 143 K HN 0.247 nan 8.250 nan 0.000 0.440 144 L N 0.043 121.412 121.223 0.243 0.000 2.137 144 L HA -0.256 4.084 4.340 0.000 0.000 0.213 144 L C 2.437 179.567 176.870 0.434 0.000 1.085 144 L CA 1.725 56.764 54.840 0.330 0.000 0.760 144 L CB -0.577 41.702 42.059 0.367 0.000 0.893 144 L HN 0.331 nan 8.230 nan 0.000 0.434 145 Y N 0.757 121.211 120.300 0.255 0.000 2.184 145 Y HA -0.203 4.348 4.550 0.000 0.000 0.290 145 Y C 2.486 178.332 175.900 -0.091 0.000 1.129 145 Y CA 1.557 59.582 58.100 -0.124 0.000 1.144 145 Y CB -0.176 38.147 38.460 -0.228 0.000 0.995 145 Y HN 0.138 nan 8.280 nan 0.000 0.513 146 E N -0.067 120.097 120.200 -0.061 0.000 2.085 146 E HA -0.222 4.128 4.350 0.000 0.000 0.194 146 E C 1.708 178.230 176.600 -0.129 0.000 0.994 146 E CA 1.467 57.777 56.400 -0.150 0.000 0.801 146 E CB -0.070 29.619 29.700 -0.017 0.000 0.743 146 E HN 0.525 nan 8.360 nan 0.000 0.453 147 D N -0.145 120.246 120.400 -0.015 0.000 2.078 147 D HA -0.195 4.445 4.640 0.000 0.000 0.193 147 D C 1.713 178.000 176.300 -0.021 0.000 0.990 147 D CA 0.977 54.981 54.000 0.006 0.000 0.827 147 D CB -0.682 40.166 40.800 0.080 0.000 0.975 147 D HN 0.200 nan 8.370 nan 0.000 0.451 148 Y N 1.266 121.509 120.300 -0.095 0.000 2.096 148 Y HA -0.283 4.267 4.550 0.000 0.000 0.278 148 Y C 2.073 177.843 175.900 -0.216 0.000 1.192 148 Y CA 1.396 59.431 58.100 -0.108 0.000 1.143 148 Y CB -0.436 37.933 38.460 -0.151 0.000 0.963 148 Y HN -0.086 nan 8.280 nan 0.000 0.505 149 L N 0.286 121.280 121.223 -0.382 0.000 2.131 149 L HA -0.143 4.197 4.340 0.000 0.000 0.210 149 L C 2.707 179.384 176.870 -0.321 0.000 1.092 149 L CA 1.788 56.364 54.840 -0.441 0.000 0.759 149 L CB -1.764 40.010 42.059 -0.475 0.000 0.903 149 L HN 0.426 nan 8.230 nan 0.000 0.435 150 A N -0.724 121.956 122.820 -0.233 0.000 1.865 150 A HA -0.181 4.139 4.320 0.000 0.000 0.217 150 A C 1.915 179.401 177.584 -0.163 0.000 1.191 150 A CA 1.597 53.539 52.037 -0.158 0.000 0.623 150 A CB -0.531 18.408 19.000 -0.101 0.000 0.826 150 A HN 0.491 nan 8.150 nan 0.000 0.444 151 N N -0.454 118.138 118.700 -0.181 0.000 2.216 151 N HA 0.138 4.878 4.740 0.000 0.000 0.261 151 N C -0.020 175.344 175.510 -0.242 0.000 1.300 151 N CA 0.973 53.923 53.050 -0.166 0.000 0.938 151 N CB -0.280 38.128 38.487 -0.132 0.000 1.042 151 N HN 0.345 nan 8.380 nan 0.000 0.438 152 S N -0.015 115.532 115.700 -0.256 0.000 3.098 152 S HA -0.142 4.328 4.470 0.000 0.000 0.854 152 S C -0.532 173.965 174.600 -0.171 0.000 1.004 152 S CA 0.251 58.287 58.200 -0.273 0.000 1.292 152 S CB -0.399 62.514 63.200 -0.479 0.000 0.932 152 S HN 0.418 nan 8.310 nan 0.000 0.283 153 E N 1.968 122.099 120.200 -0.115 0.000 2.605 153 E HA 0.402 4.752 4.350 0.000 0.000 0.255 153 E C 0.898 177.450 176.600 -0.080 0.000 1.369 153 E CA 0.121 56.471 56.400 -0.082 0.000 1.017 153 E CB 0.331 29.998 29.700 -0.055 0.000 1.086 153 E HN 0.750 nan 8.360 nan 0.000 0.605 154 S N 0.182 115.846 115.700 -0.060 0.000 2.576 154 S HA -0.061 4.409 4.470 0.000 0.000 0.272 154 S C 1.019 175.594 174.600 -0.042 0.000 1.352 154 S CA -0.531 57.639 58.200 -0.051 0.000 1.021 154 S CB 0.465 63.641 63.200 -0.040 0.000 0.887 154 S HN 0.556 nan 8.310 nan 0.000 0.542 155 L N 1.197 122.399 121.223 -0.035 0.000 2.012 155 L HA -0.064 4.277 4.340 0.000 0.000 0.210 155 L C 2.230 179.090 176.870 -0.018 0.000 1.073 155 L CA 2.078 56.905 54.840 -0.022 0.000 0.748 155 L CB -1.318 40.730 42.059 -0.018 0.000 0.891 155 L HN 0.820 nan 8.230 nan 0.000 0.431 156 E N -0.567 119.621 120.200 -0.020 0.000 2.110 156 E HA -0.164 4.186 4.350 0.000 0.000 0.193 156 E C 2.066 178.656 176.600 -0.017 0.000 0.988 156 E CA 1.858 58.248 56.400 -0.017 0.000 0.804 156 E CB -0.711 28.978 29.700 -0.018 0.000 0.745 156 E HN 0.540 nan 8.360 nan 0.000 0.458 157 T N 0.264 114.806 114.554 -0.021 0.000 2.674 157 T HA -0.130 4.220 4.350 0.000 0.000 0.265 157 T C 2.035 176.725 174.700 -0.017 0.000 1.039 157 T CA 1.458 63.546 62.100 -0.020 0.000 1.150 157 T CB -0.425 68.428 68.868 -0.026 0.000 0.864 157 T HN -0.023 nan 8.240 nan 0.000 0.427 158 V N 1.850 121.753 119.914 -0.017 0.000 2.332 158 V HA -0.193 3.927 4.120 0.000 0.000 0.248 158 V C 2.870 178.961 176.094 -0.005 0.000 1.055 158 V CA 1.745 64.039 62.300 -0.010 0.000 1.038 158 V CB -1.257 30.562 31.823 -0.006 0.000 0.651 158 V HN 0.542 nan 8.190 nan 0.000 0.450 159 A N -0.182 122.635 122.820 -0.006 0.000 1.898 159 A HA -0.221 4.099 4.320 0.000 0.000 0.216 159 A C 2.180 179.760 177.584 -0.006 0.000 1.181 159 A CA 1.773 53.808 52.037 -0.004 0.000 0.620 159 A CB -0.525 18.472 19.000 -0.005 0.000 0.819 159 A HN 0.512 nan 8.150 nan 0.000 0.442 160 E N 0.446 120.641 120.200 -0.009 0.000 2.171 160 E HA -0.185 4.166 4.350 0.000 0.000 0.197 160 E C 2.023 178.618 176.600 -0.008 0.000 0.997 160 E CA 1.469 57.864 56.400 -0.009 0.000 0.810 160 E CB -0.223 29.471 29.700 -0.010 0.000 0.738 160 E HN 0.617 nan 8.360 nan 0.000 0.467 161 R N -0.601 119.894 120.500 -0.008 0.000 2.276 161 R HA 0.047 4.387 4.340 0.000 0.000 0.203 161 R C 0.612 176.908 176.300 -0.006 0.000 1.017 161 R CA 0.066 56.162 56.100 -0.007 0.000 1.010 161 R CB -0.093 30.202 30.300 -0.008 0.000 0.900 161 R HN 0.225 nan 8.270 nan 0.000 0.469 162 M N 0.000 119.597 119.600 -0.005 0.000 2.572 162 M HA 0.000 4.480 4.480 0.000 0.000 0.227 162 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 162 M CB 0.000 32.599 32.600 -0.003 0.000 1.302 162 M HN 0.000 nan 8.290 nan 0.000 0.411