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 3f1t_1_B DATA FIRST_RESID 3 DATA SEQUENCE ENPLLERARR FLSALRHCQV LGLTVEAADE KGLTLRLPYS QAIIGNPESG DATA SEQUENCE VVHGGAITTL XDTTCGISTV CVLPDFEICP TLDLRIDYXH PAEPHKDVYG DATA SEQUENCE FAECYRVTPN VIFTRGFAYQ DDPGQPIAHV VGAFXR 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.600 176.600 0.001 0.000 1.382 3 E CA 0.000 56.405 56.400 0.009 0.000 0.976 3 E CB 0.000 29.707 29.700 0.012 0.000 0.812 4 N N 2.037 120.736 118.700 -0.001 0.000 2.058 4 N HA -0.050 4.690 4.740 0.000 0.000 0.191 4 N C -0.767 174.734 175.510 -0.016 0.000 1.037 4 N CA 2.227 55.272 53.050 -0.008 0.000 0.848 4 N CB -1.203 37.281 38.487 -0.006 0.000 1.021 4 N HN 0.425 nan 8.380 nan 0.000 0.422 5 P HA 0.035 nan 4.420 nan 0.000 0.217 5 P C 1.919 179.203 177.300 -0.027 0.000 1.151 5 P CA 0.790 63.878 63.100 -0.020 0.000 0.828 5 P CB -0.033 31.661 31.700 -0.010 0.000 0.788 6 L N -1.615 119.597 121.223 -0.017 0.000 2.217 6 L HA -0.086 4.254 4.340 0.000 0.000 0.211 6 L C 2.280 179.130 176.870 -0.033 0.000 1.107 6 L CA 0.649 55.478 54.840 -0.018 0.000 0.783 6 L CB -0.696 41.361 42.059 -0.005 0.000 0.919 6 L HN -0.004 nan 8.230 nan 0.000 0.442 7 L N -0.256 120.949 121.223 -0.029 0.000 2.072 7 L HA -0.143 4.197 4.340 0.000 0.000 0.205 7 L C 2.566 179.406 176.870 -0.051 0.000 1.079 7 L CA 1.698 56.517 54.840 -0.034 0.000 0.752 7 L CB -0.497 41.550 42.059 -0.019 0.000 0.906 7 L HN 0.130 nan 8.230 nan 0.000 0.436 8 E N -0.191 119.976 120.200 -0.055 0.000 2.058 8 E HA -0.263 4.087 4.350 0.000 0.000 0.194 8 E C 2.327 178.854 176.600 -0.122 0.000 0.997 8 E CA 1.216 57.572 56.400 -0.074 0.000 0.801 8 E CB -0.437 29.223 29.700 -0.066 0.000 0.746 8 E HN 0.472 nan 8.360 nan 0.000 0.450 9 R N 0.513 120.926 120.500 -0.144 0.000 2.080 9 R HA -0.128 4.212 4.340 0.000 0.000 0.236 9 R C 2.281 178.472 176.300 -0.181 0.000 1.137 9 R CA 1.549 57.498 56.100 -0.252 0.000 0.943 9 R CB -0.276 29.912 30.300 -0.186 0.000 0.846 9 R HN 0.165 nan 8.270 nan 0.000 0.431 10 A N 0.942 123.712 122.820 -0.084 0.000 1.940 10 A HA -0.202 4.118 4.320 0.000 0.000 0.219 10 A C 2.197 179.742 177.584 -0.064 0.000 1.176 10 A CA 1.586 53.581 52.037 -0.070 0.000 0.631 10 A CB -0.454 18.487 19.000 -0.098 0.000 0.814 10 A HN 0.362 nan 8.150 nan 0.000 0.446 11 R N -1.378 119.081 120.500 -0.068 0.000 2.062 11 R HA -0.057 4.283 4.340 0.000 0.000 0.229 11 R C 2.541 178.822 176.300 -0.031 0.000 1.128 11 R CA 1.409 57.479 56.100 -0.051 0.000 0.960 11 R CB -0.270 30.001 30.300 -0.049 0.000 0.855 11 R HN 0.563 nan 8.270 nan 0.000 0.432 12 R N 0.060 120.514 120.500 -0.077 0.000 2.083 12 R HA -0.193 4.147 4.340 0.000 0.000 0.237 12 R C 2.032 178.356 176.300 0.041 0.000 1.137 12 R CA 1.674 57.725 56.100 -0.082 0.000 0.951 12 R CB -0.408 29.749 30.300 -0.238 0.000 0.851 12 R HN 0.104 nan 8.270 nan 0.000 0.434 13 F N 1.086 120.936 119.950 -0.167 0.000 2.065 13 F HA -0.260 4.267 4.527 -0.000 0.000 0.298 13 F C 1.912 177.734 175.800 0.037 0.000 1.112 13 F CA 1.639 59.676 58.000 0.061 0.000 1.212 13 F CB -0.901 38.140 39.000 0.068 0.000 0.975 13 F HN 0.123 nan 8.300 nan 0.000 0.476 14 L N 0.519 121.865 121.223 0.206 0.000 2.079 14 L HA -0.187 4.153 4.340 0.000 0.000 0.210 14 L C 2.664 179.575 176.870 0.069 0.000 1.081 14 L CA 2.319 57.196 54.840 0.061 0.000 0.752 14 L CB -1.357 40.674 42.059 -0.047 0.000 0.896 14 L HN 0.350 nan 8.230 nan 0.000 0.433 15 S N -0.939 114.802 115.700 0.068 0.000 2.442 15 S HA -0.072 4.398 4.470 0.000 0.000 0.236 15 S C 1.984 176.620 174.600 0.058 0.000 1.007 15 S CA 0.700 58.925 58.200 0.042 0.000 0.965 15 S CB -0.801 62.415 63.200 0.027 0.000 0.773 15 S HN 0.491 nan 8.310 nan 0.000 0.504 16 A N 0.681 123.566 122.820 0.109 0.000 2.119 16 A HA 0.370 4.690 4.320 0.000 0.000 0.216 16 A C 0.908 178.537 177.584 0.075 0.000 1.152 16 A CA 0.288 52.383 52.037 0.096 0.000 0.708 16 A CB -0.333 18.737 19.000 0.117 0.000 0.805 16 A HN 0.455 nan 8.150 nan 0.000 0.460 17 L N 1.055 122.312 121.223 0.057 0.000 2.480 17 L HA 0.254 4.594 4.340 0.000 0.000 0.243 17 L C 2.026 178.814 176.870 -0.138 0.000 1.315 17 L CA 0.530 55.348 54.840 -0.036 0.000 1.231 17 L CB -0.955 41.066 42.059 -0.063 0.000 1.444 17 L HN 0.447 nan 8.230 nan 0.000 0.409 18 R N 0.376 120.852 120.500 -0.041 0.000 2.148 18 R HA -0.149 4.191 4.340 0.000 0.000 0.223 18 R C 1.834 178.125 176.300 -0.016 0.000 1.088 18 R CA 1.725 57.817 56.100 -0.013 0.000 0.985 18 R CB -1.510 28.811 30.300 0.035 0.000 0.880 18 R HN 0.854 nan 8.270 nan 0.000 0.451 19 H N -1.635 117.452 119.070 0.029 0.000 2.546 19 H HA 0.015 4.571 4.556 0.000 0.000 0.277 19 H C 1.756 177.098 175.328 0.023 0.000 1.004 19 H CA 1.059 57.121 56.048 0.024 0.000 1.231 19 H CB -0.726 29.052 29.762 0.026 0.000 1.382 19 H HN 0.500 nan 8.280 nan 0.000 0.580 20 C N -0.919 118.202 119.300 -0.298 0.000 3.243 20 C HA 0.326 4.786 4.460 0.000 0.000 0.286 20 C C 1.731 176.661 174.990 -0.100 0.000 1.373 20 C CA -0.650 58.270 59.018 -0.163 0.000 1.749 20 C CB 0.165 27.748 27.740 -0.261 0.000 2.313 20 C HN 0.451 nan 8.230 nan 0.000 0.644 21 Q N 1.726 121.476 119.800 -0.084 0.000 2.439 21 Q HA -0.092 4.248 4.340 0.000 0.000 0.211 21 Q C 2.406 178.386 176.000 -0.034 0.000 0.978 21 Q CA 1.663 57.434 55.803 -0.053 0.000 0.897 21 Q CB -0.037 28.680 28.738 -0.035 0.000 0.956 21 Q HN 0.871 nan 8.270 nan 0.000 0.483 22 V N -1.844 118.058 119.914 -0.020 0.000 2.970 22 V HA -0.119 4.001 4.120 0.000 0.000 0.260 22 V C 1.616 177.700 176.094 -0.016 0.000 1.100 22 V CA 0.899 63.193 62.300 -0.010 0.000 1.122 22 V CB -0.258 31.570 31.823 0.008 0.000 0.721 22 V HN 0.126 nan 8.190 nan 0.000 0.483 23 L N 1.754 122.964 121.223 -0.023 0.000 2.492 23 L HA 0.481 4.821 4.340 0.000 0.000 0.223 23 L C 2.019 178.860 176.870 -0.048 0.000 1.132 23 L CA 1.188 56.012 54.840 -0.027 0.000 0.850 23 L CB -1.074 40.970 42.059 -0.024 0.000 0.966 23 L HN 0.669 nan 8.230 nan 0.000 0.454 24 G N -0.275 108.494 108.800 -0.051 0.000 2.198 24 G HA2 -0.280 3.680 3.960 0.000 0.000 0.260 24 G HA3 -0.280 3.680 3.960 0.000 0.000 0.260 24 G C 0.193 175.051 174.900 -0.070 0.000 1.025 24 G CA 0.086 45.150 45.100 -0.059 0.000 0.769 24 G HN 0.175 nan 8.290 nan 0.000 0.507 25 L N 1.629 122.808 121.223 -0.072 0.000 2.490 25 L HA 0.538 4.878 4.340 0.000 0.000 0.274 25 L C 1.302 178.125 176.870 -0.077 0.000 1.201 25 L CA 1.047 55.836 54.840 -0.085 0.000 0.869 25 L CB 0.775 42.782 42.059 -0.087 0.000 1.123 25 L HN 0.536 nan 8.230 nan 0.000 0.484 26 T N 0.473 114.978 114.554 -0.080 0.000 2.907 26 T HA 0.697 5.047 4.350 0.000 0.000 0.292 26 T C -0.531 174.137 174.700 -0.052 0.000 1.043 26 T CA -0.917 61.148 62.100 -0.059 0.000 1.003 26 T CB 1.471 70.313 68.868 -0.044 0.000 1.084 26 T HN 0.143 nan 8.240 nan 0.000 0.483 27 V N 3.231 123.120 119.914 -0.043 0.000 2.385 27 V HA 0.266 4.386 4.120 0.000 0.000 0.269 27 V C 1.024 177.120 176.094 0.005 0.000 1.043 27 V CA -0.385 61.895 62.300 -0.032 0.000 0.906 27 V CB 0.797 32.590 31.823 -0.051 0.000 0.995 27 V HN 0.964 nan 8.190 nan 0.000 0.467 28 E N 3.302 123.528 120.200 0.042 0.000 2.140 28 E HA 0.294 4.644 4.350 0.000 0.000 0.191 28 E C 0.627 177.263 176.600 0.060 0.000 0.973 28 E CA 0.879 57.324 56.400 0.076 0.000 0.829 28 E CB 0.717 30.511 29.700 0.155 0.000 0.781 28 E HN 0.766 nan 8.360 nan 0.000 0.466 29 A N 0.213 123.068 122.820 0.058 0.000 2.589 29 A HA 0.717 5.037 4.320 0.000 0.000 0.296 29 A C -1.574 176.034 177.584 0.041 0.000 1.062 29 A CA -0.032 52.036 52.037 0.053 0.000 0.686 29 A CB 1.823 20.868 19.000 0.075 0.000 1.282 29 A HN 0.066 nan 8.150 nan 0.000 0.404 30 A N 1.785 124.620 122.820 0.026 0.000 2.517 30 A HA 0.899 5.219 4.320 0.000 0.000 0.297 30 A C -1.156 176.440 177.584 0.021 0.000 1.050 30 A CA 0.221 52.264 52.037 0.010 0.000 0.694 30 A CB 1.390 20.377 19.000 -0.022 0.000 1.277 30 A HN 1.809 nan 8.150 nan 0.000 0.400 31 D N -0.118 120.299 120.400 0.029 0.000 2.865 31 D HA 0.242 4.882 4.640 0.000 0.000 0.343 31 D C 0.761 177.083 176.300 0.036 0.000 1.372 31 D CA 0.085 54.104 54.000 0.032 0.000 0.862 31 D CB 0.040 40.865 40.800 0.042 0.000 1.425 31 D HN 0.322 nan 8.370 nan 0.000 0.501 32 E N -0.284 119.939 120.200 0.038 0.000 2.209 32 E HA -0.227 4.123 4.350 0.000 0.000 0.196 32 E C 1.482 178.116 176.600 0.056 0.000 0.993 32 E CA 2.242 58.666 56.400 0.040 0.000 0.819 32 E CB -0.797 28.925 29.700 0.037 0.000 0.745 32 E HN 0.598 nan 8.360 nan 0.000 0.477 33 K N 1.222 121.670 120.400 0.080 0.000 2.379 33 K HA 0.351 4.671 4.320 0.000 0.000 0.194 33 K C 1.004 177.711 176.600 0.178 0.000 1.031 33 K CA 0.907 57.268 56.287 0.123 0.000 1.037 33 K CB 0.315 32.891 32.500 0.127 0.000 0.824 33 K HN 0.573 nan 8.250 nan 0.000 0.516 34 G N -1.205 107.666 108.800 0.119 0.000 2.352 34 G HA2 0.389 4.349 3.960 0.000 0.000 0.283 34 G HA3 0.389 4.349 3.960 0.000 0.000 0.283 34 G C -2.245 172.647 174.900 -0.013 0.000 1.308 34 G CA -0.140 44.965 45.100 0.009 0.000 0.892 34 G HN 0.835 nan 8.290 nan 0.000 0.504 35 L N -0.098 120.993 121.223 -0.220 0.000 2.464 35 L HA 0.832 5.172 4.340 0.000 0.000 0.266 35 L C -0.537 176.284 176.870 -0.082 0.000 0.965 35 L CA -0.167 54.590 54.840 -0.138 0.000 0.833 35 L CB 2.466 44.395 42.059 -0.215 0.000 1.296 35 L HN 0.766 nan 8.230 nan 0.000 0.405 36 T N 5.404 119.999 114.554 0.069 0.000 2.809 36 T HA 0.684 5.034 4.350 0.000 0.000 0.284 36 T C -0.699 174.041 174.700 0.068 0.000 0.992 36 T CA -0.327 61.861 62.100 0.146 0.000 0.957 36 T CB 1.228 70.249 68.868 0.255 0.000 0.942 36 T HN 0.308 nan 8.240 nan 0.000 0.439 37 L N 2.320 123.560 121.223 0.028 0.000 2.332 37 L HA 0.701 5.041 4.340 0.000 0.000 0.269 37 L C 0.249 177.101 176.870 -0.030 0.000 1.016 37 L CA -0.777 54.050 54.840 -0.022 0.000 0.809 37 L CB 1.463 43.469 42.059 -0.088 0.000 1.280 37 L HN 0.483 nan 8.230 nan 0.000 0.447 38 R N 1.266 121.693 120.500 -0.122 0.000 2.628 38 R HA 0.635 4.975 4.340 0.000 0.000 0.288 38 R C -1.823 174.323 176.300 -0.257 0.000 0.980 38 R CA -0.814 55.089 56.100 -0.328 0.000 0.891 38 R CB 1.605 31.660 30.300 -0.408 0.000 1.188 38 R HN 0.509 nan 8.270 nan 0.000 0.450 39 L N 6.393 127.445 121.223 -0.286 0.000 2.276 39 L HA 0.536 4.876 4.340 0.000 0.000 0.286 39 L C -2.390 174.376 176.870 -0.174 0.000 1.024 39 L CA -2.025 52.708 54.840 -0.179 0.000 0.826 39 L CB 1.361 43.347 42.059 -0.121 0.000 1.211 39 L HN 0.498 nan 8.230 nan 0.000 0.422 40 P HA 0.022 nan 4.420 nan 0.000 0.271 40 P C -0.137 177.111 177.300 -0.086 0.000 1.226 40 P CA 0.016 63.038 63.100 -0.130 0.000 0.765 40 P CB 0.293 31.905 31.700 -0.146 0.000 0.835 41 Y N 2.327 122.586 120.300 -0.067 0.000 2.274 41 Y HA -0.196 4.354 4.550 -0.000 0.000 0.290 41 Y C 2.069 177.949 175.900 -0.032 0.000 1.145 41 Y CA 1.589 59.660 58.100 -0.049 0.000 1.203 41 Y CB -1.876 36.560 38.460 -0.041 0.000 0.984 41 Y HN 0.308 nan 8.280 nan 0.000 0.533 42 S N -0.607 114.813 115.700 -0.468 0.000 2.440 42 S HA -0.191 4.279 4.470 0.000 0.000 0.238 42 S C 1.486 176.026 174.600 -0.099 0.000 1.010 42 S CA 1.141 59.167 58.200 -0.290 0.000 0.972 42 S CB -0.395 62.582 63.200 -0.372 0.000 0.774 42 S HN 0.581 nan 8.310 nan 0.000 0.501 43 Q N 0.313 120.065 119.800 -0.080 0.000 2.360 43 Q HA 0.424 4.764 4.340 0.000 0.000 0.202 43 Q C 1.071 177.071 176.000 -0.000 0.000 0.915 43 Q CA 0.717 56.495 55.803 -0.042 0.000 0.943 43 Q CB 0.551 29.257 28.738 -0.053 0.000 1.064 43 Q HN 0.744 nan 8.270 nan 0.000 0.511 44 A N -0.033 122.803 122.820 0.028 0.000 2.630 44 A HA 0.240 4.560 4.320 0.000 0.000 0.287 44 A C 0.223 177.855 177.584 0.081 0.000 1.040 44 A CA -0.372 51.703 52.037 0.063 0.000 0.971 44 A CB 0.590 19.631 19.000 0.068 0.000 1.241 44 A HN 0.051 nan 8.150 nan 0.000 0.558 45 I N 1.175 121.781 120.570 0.059 0.000 2.692 45 I HA 0.142 4.312 4.170 0.000 0.000 0.284 45 I C 0.205 176.335 176.117 0.021 0.000 1.159 45 I CA 0.286 61.615 61.300 0.049 0.000 1.423 45 I CB 0.526 38.553 38.000 0.045 0.000 1.380 45 I HN 0.293 nan 8.210 nan 0.000 0.580 46 I N 4.529 125.107 120.570 0.013 0.000 2.465 46 I HA 0.568 4.738 4.170 0.000 0.000 0.291 46 I C 0.572 176.675 176.117 -0.023 0.000 1.014 46 I CA 0.256 61.538 61.300 -0.030 0.000 1.093 46 I CB 1.345 39.316 38.000 -0.048 0.000 1.267 46 I HN 0.829 nan 8.210 nan 0.000 0.431 47 G N 6.518 115.299 108.800 -0.031 0.000 2.512 47 G HA2 -0.304 3.656 3.960 0.000 0.000 0.254 47 G HA3 -0.304 3.656 3.960 0.000 0.000 0.254 47 G C -0.338 174.559 174.900 -0.005 0.000 1.199 47 G CA -0.115 44.975 45.100 -0.017 0.000 0.941 47 G HN 0.770 nan 8.290 nan 0.000 0.569 48 N N 2.482 121.184 118.700 0.004 0.000 2.470 48 N HA 0.375 5.115 4.740 0.000 0.000 0.268 48 N C -0.411 175.117 175.510 0.030 0.000 1.136 48 N CA -1.429 51.632 53.050 0.017 0.000 0.961 48 N CB 1.339 39.840 38.487 0.022 0.000 1.067 48 N HN 0.185 nan 8.380 nan 0.000 0.468 49 P HA -0.161 nan 4.420 nan 0.000 0.221 49 P C 0.732 178.101 177.300 0.116 0.000 1.145 49 P CA 1.035 64.174 63.100 0.065 0.000 0.795 49 P CB 0.381 32.113 31.700 0.054 0.000 0.775 50 E N -0.284 119.980 120.200 0.107 0.000 2.338 50 E HA -0.069 4.281 4.350 0.000 0.000 0.197 50 E C 1.224 177.968 176.600 0.240 0.000 1.007 50 E CA 0.652 57.145 56.400 0.155 0.000 0.849 50 E CB 0.019 29.775 29.700 0.093 0.000 0.774 50 E HN 0.154 nan 8.360 nan 0.000 0.506 51 S N -1.236 114.536 115.700 0.121 0.000 2.535 51 S HA 0.146 4.616 4.470 0.000 0.000 0.214 51 S C 1.107 175.551 174.600 -0.260 0.000 0.980 51 S CA 0.486 58.716 58.200 0.049 0.000 0.907 51 S CB 1.010 64.219 63.200 0.015 0.000 0.790 51 S HN 0.503 nan 8.310 nan 0.000 0.510 52 G N 1.684 110.238 108.800 -0.410 0.000 2.187 52 G HA2 -0.256 3.704 3.960 0.000 0.000 0.261 52 G HA3 -0.256 3.704 3.960 0.000 0.000 0.261 52 G C 0.124 174.744 174.900 -0.467 0.000 1.000 52 G CA 0.361 44.957 45.100 -0.839 0.000 0.718 52 G HN 0.432 nan 8.290 nan 0.000 0.519 53 V N 0.737 120.519 119.914 -0.220 0.000 2.455 53 V HA 0.400 4.520 4.120 0.000 0.000 0.273 53 V C 1.018 177.091 176.094 -0.034 0.000 1.045 53 V CA -0.615 61.615 62.300 -0.116 0.000 0.976 53 V CB 1.659 33.443 31.823 -0.065 0.000 0.993 53 V HN 0.198 nan 8.190 nan 0.000 0.475 54 V N 4.869 124.773 119.914 -0.018 0.000 2.530 54 V HA 0.151 4.271 4.120 0.000 0.000 0.282 54 V C 0.285 176.417 176.094 0.062 0.000 1.048 54 V CA -0.502 61.821 62.300 0.038 0.000 0.997 54 V CB 0.932 32.774 31.823 0.033 0.000 0.987 54 V HN 0.921 nan 8.190 nan 0.000 0.477 55 H N 3.549 122.611 119.070 -0.012 0.000 2.886 55 H HA 0.217 4.773 4.556 0.000 0.000 0.329 55 H C 1.303 176.621 175.328 -0.016 0.000 1.044 55 H CA 0.467 56.503 56.048 -0.020 0.000 1.456 55 H CB 1.361 31.118 29.762 -0.008 0.000 1.464 55 H HN 0.670 nan 8.280 nan 0.000 0.573 56 G N 3.240 111.757 108.800 -0.472 0.000 2.442 56 G HA2 -0.277 3.683 3.960 0.000 0.000 0.219 56 G HA3 -0.277 3.683 3.960 0.000 0.000 0.219 56 G C 1.677 176.308 174.900 -0.448 0.000 1.141 56 G CA 0.586 45.424 45.100 -0.438 0.000 0.763 56 G HN 0.763 nan 8.290 nan 0.000 0.554 57 G N 0.801 109.009 108.800 -0.988 0.000 2.443 57 G HA2 0.114 4.074 3.960 0.000 0.000 0.219 57 G HA3 0.114 4.074 3.960 0.000 0.000 0.219 57 G C 1.961 176.782 174.900 -0.131 0.000 1.131 57 G CA 1.362 46.215 45.100 -0.412 0.000 0.775 57 G HN 0.632 nan 8.290 nan 0.000 0.547 58 A N 0.957 123.709 122.820 -0.114 0.000 1.877 58 A HA 0.031 4.351 4.320 0.000 0.000 0.216 58 A C 2.338 179.921 177.584 -0.002 0.000 1.186 58 A CA 1.263 53.306 52.037 0.010 0.000 0.620 58 A CB -0.349 18.680 19.000 0.049 0.000 0.822 58 A HN 0.357 nan 8.150 nan 0.000 0.443 59 I N -0.494 120.076 120.570 -0.000 0.000 2.394 59 I HA -0.191 3.979 4.170 0.000 0.000 0.251 59 I C 2.526 178.668 176.117 0.041 0.000 1.136 59 I CA 1.466 62.791 61.300 0.040 0.000 1.425 59 I CB -0.442 37.638 38.000 0.134 0.000 1.079 59 I HN 0.244 nan 8.210 nan 0.000 0.425 60 T N 0.130 114.717 114.554 0.054 0.000 2.652 60 T HA -0.199 4.151 4.350 0.000 0.000 0.267 60 T C 1.953 176.675 174.700 0.037 0.000 1.039 60 T CA 2.236 64.366 62.100 0.049 0.000 1.153 60 T CB -0.407 68.492 68.868 0.051 0.000 0.863 60 T HN 0.358 nan 8.240 nan 0.000 0.428 61 T N 2.308 116.884 114.554 0.038 0.000 2.665 61 T HA -0.054 4.296 4.350 0.000 0.000 0.268 61 T C 1.058 175.762 174.700 0.007 0.000 1.035 61 T CA 0.576 62.702 62.100 0.042 0.000 1.151 61 T CB -0.589 68.309 68.868 0.050 0.000 0.862 61 T HN 0.178 nan 8.240 nan 0.000 0.438 65 T N -0.264 114.289 114.554 -0.002 0.000 2.708 65 T HA -0.086 4.264 4.350 0.000 0.000 0.266 65 T C 1.649 176.230 174.700 -0.198 0.000 1.037 65 T CA 2.331 64.376 62.100 -0.091 0.000 1.146 65 T CB -0.629 68.180 68.868 -0.098 0.000 0.865 65 T HN 0.213 nan 8.240 nan 0.000 0.435 66 T N 1.552 116.008 114.554 -0.163 0.000 2.635 66 T HA -0.170 4.180 4.350 0.000 0.000 0.267 66 T C 2.340 176.880 174.700 -0.266 0.000 1.040 66 T CA 1.512 63.485 62.100 -0.211 0.000 1.156 66 T CB -0.853 67.916 68.868 -0.166 0.000 0.863 66 T HN 0.451 nan 8.240 nan 0.000 0.430 67 C N 1.309 120.497 119.300 -0.188 0.000 2.413 67 C HA 0.002 4.462 4.460 0.000 0.000 0.276 67 C C 3.102 177.678 174.990 -0.690 0.000 1.236 67 C CA 0.461 59.344 59.018 -0.226 0.000 1.735 67 C CB -1.657 26.161 27.740 0.130 0.000 2.031 67 C HN 0.755 nan 8.230 nan 0.000 0.474 68 G N 0.458 108.801 108.800 -0.763 0.000 2.476 68 G HA2 -0.218 3.742 3.960 0.000 0.000 0.218 68 G HA3 -0.218 3.742 3.960 0.000 0.000 0.218 68 G C 1.422 175.912 174.900 -0.683 0.000 1.164 68 G CA 1.018 45.516 45.100 -1.002 0.000 0.768 68 G HN 0.577 nan 8.290 nan 0.000 0.560 69 I N 1.753 121.917 120.570 -0.677 0.000 2.761 69 I HA -0.099 4.071 4.170 0.000 0.000 0.261 69 I C 2.887 178.756 176.117 -0.413 0.000 1.198 69 I CA 1.080 61.895 61.300 -0.808 0.000 1.482 69 I CB -0.062 37.407 38.000 -0.884 0.000 1.100 69 I HN 0.330 nan 8.210 nan 0.000 0.445 70 S N 0.224 115.700 115.700 -0.373 0.000 2.507 70 S HA -0.152 4.318 4.470 0.000 0.000 0.235 70 S C 2.037 176.525 174.600 -0.187 0.000 0.988 70 S CA 1.265 59.305 58.200 -0.266 0.000 0.944 70 S CB -1.013 62.010 63.200 -0.294 0.000 0.762 70 S HN 0.586 nan 8.310 nan 0.000 0.526 71 T N 0.751 115.183 114.554 -0.204 0.000 2.929 71 T HA -0.095 4.255 4.350 0.000 0.000 0.271 71 T C 1.864 176.564 174.700 0.001 0.000 1.085 71 T CA 1.118 63.161 62.100 -0.094 0.000 1.125 71 T CB -1.213 67.605 68.868 -0.084 0.000 0.874 71 T HN 0.700 nan 8.240 nan 0.000 0.494 72 V N -0.444 119.489 119.914 0.031 0.000 2.720 72 V HA -0.089 4.031 4.120 0.000 0.000 0.256 72 V C 2.504 178.618 176.094 0.033 0.000 1.082 72 V CA 1.038 63.389 62.300 0.085 0.000 1.101 72 V CB -1.851 30.034 31.823 0.105 0.000 0.693 72 V HN 0.652 nan 8.190 nan 0.000 0.479 73 C N 0.414 119.711 119.300 -0.005 0.000 2.456 73 C HA 0.126 4.586 4.460 0.000 0.000 0.279 73 C C 2.402 177.400 174.990 0.014 0.000 1.427 73 C CA 1.005 60.022 59.018 -0.002 0.000 1.778 73 C CB -0.917 26.811 27.740 -0.020 0.000 1.842 73 C HN 0.730 nan 8.230 nan 0.000 0.531 74 V N -3.454 116.469 119.914 0.015 0.000 3.604 74 V HA 0.369 4.489 4.120 0.000 0.000 0.277 74 V C 0.341 176.451 176.094 0.028 0.000 1.399 74 V CA 0.227 62.540 62.300 0.022 0.000 1.034 74 V CB -0.449 31.385 31.823 0.019 0.000 0.824 74 V HN 0.328 nan 8.190 nan 0.000 0.439 75 L N 2.486 123.731 121.223 0.036 0.000 2.312 75 L HA 0.428 4.768 4.340 0.000 0.000 0.281 75 L C -0.882 176.016 176.870 0.047 0.000 1.070 75 L CA -1.530 53.334 54.840 0.042 0.000 0.805 75 L CB 1.656 43.746 42.059 0.052 0.000 1.174 75 L HN 0.047 nan 8.230 nan 0.000 0.434 76 P HA -0.046 nan 4.420 nan 0.000 0.217 76 P C -0.255 177.075 177.300 0.050 0.000 1.151 76 P CA 1.026 64.148 63.100 0.038 0.000 0.828 76 P CB 0.326 32.043 31.700 0.027 0.000 0.788 77 D N -0.475 119.957 120.400 0.054 0.000 2.269 77 D HA 0.166 4.806 4.640 0.000 0.000 0.244 77 D C -0.306 176.073 176.300 0.131 0.000 0.992 77 D CA -0.763 53.281 54.000 0.075 0.000 0.894 77 D CB 1.238 42.060 40.800 0.036 0.000 1.248 77 D HN -0.123 nan 8.370 nan 0.000 0.468 78 F N 2.641 122.578 119.950 -0.023 0.000 2.571 78 F HA 0.087 4.614 4.527 -0.000 0.000 0.384 78 F C 0.418 176.168 175.800 -0.083 0.000 1.058 78 F CA -0.198 57.776 58.000 -0.044 0.000 1.200 78 F CB -0.202 38.769 39.000 -0.048 0.000 1.077 78 F HN 0.310 nan 8.300 nan 0.000 0.558 79 E N 5.326 125.321 120.200 -0.342 0.000 2.407 79 E HA 0.504 4.854 4.350 0.000 0.000 0.279 79 E C -1.725 174.525 176.600 -0.583 0.000 1.012 79 E CA -0.991 55.051 56.400 -0.596 0.000 0.800 79 E CB 1.416 30.953 29.700 -0.273 0.000 1.276 79 E HN 0.501 nan 8.360 nan 0.000 0.452 80 I N 1.447 121.640 120.570 -0.628 0.000 2.321 80 I HA 0.275 4.445 4.170 0.000 0.000 0.291 80 I C -0.729 175.300 176.117 -0.146 0.000 0.998 80 I CA -0.780 60.216 61.300 -0.507 0.000 1.227 80 I CB 1.130 38.797 38.000 -0.554 0.000 1.368 80 I HN 0.540 nan 8.210 nan 0.000 0.466 81 C N 7.949 127.276 119.300 0.045 0.000 2.251 81 C HA 0.389 4.849 4.460 0.000 0.000 0.323 81 C C -2.035 173.101 174.990 0.244 0.000 1.241 81 C CA -1.479 57.607 59.018 0.114 0.000 1.601 81 C CB 0.121 27.942 27.740 0.135 0.000 2.251 81 C HN 0.486 nan 8.230 nan 0.000 0.488 82 P HA 0.104 nan 4.420 nan 0.000 0.265 82 P C 0.060 177.437 177.300 0.128 0.000 1.193 82 P CA 0.372 63.554 63.100 0.136 0.000 0.765 82 P CB 0.309 32.033 31.700 0.039 0.000 0.823 83 T N 3.548 118.144 114.554 0.070 0.000 2.902 83 T HA 0.070 4.420 4.350 0.000 0.000 0.301 83 T C 1.458 175.985 174.700 -0.288 0.000 1.012 83 T CA 0.194 62.106 62.100 -0.314 0.000 1.151 83 T CB 0.124 68.892 68.868 -0.166 0.000 0.946 83 T HN 0.270 nan 8.240 nan 0.000 0.542 84 L N 1.636 122.601 121.223 -0.429 0.000 2.362 84 L HA 0.315 4.655 4.340 0.000 0.000 0.204 84 L C 0.496 177.231 176.870 -0.225 0.000 1.060 84 L CA 0.612 55.292 54.840 -0.267 0.000 0.827 84 L CB 0.295 42.195 42.059 -0.264 0.000 1.027 84 L HN 0.584 nan 8.230 nan 0.000 0.474 85 D N -0.042 120.179 120.400 -0.297 0.000 2.927 85 D HA 0.480 5.120 4.640 0.000 0.000 0.219 85 D C -1.591 174.599 176.300 -0.183 0.000 1.248 85 D CA -0.287 53.609 54.000 -0.173 0.000 0.861 85 D CB 3.463 44.206 40.800 -0.095 0.000 1.677 85 D HN -0.230 nan 8.370 nan 0.000 0.511 86 L N 2.167 123.336 121.223 -0.089 0.000 2.438 86 L HA 0.493 4.833 4.340 0.000 0.000 0.270 86 L C -1.142 175.734 176.870 0.010 0.000 0.972 86 L CA -0.438 54.381 54.840 -0.035 0.000 0.831 86 L CB 1.733 43.779 42.059 -0.022 0.000 1.273 86 L HN 0.435 nan 8.230 nan 0.000 0.405 87 R N 5.060 125.583 120.500 0.038 0.000 2.534 87 R HA 0.840 5.180 4.340 0.000 0.000 0.301 87 R C -1.612 174.715 176.300 0.044 0.000 0.961 87 R CA -0.708 55.418 56.100 0.045 0.000 0.871 87 R CB 1.520 31.850 30.300 0.050 0.000 1.170 87 R HN 0.555 nan 8.270 nan 0.000 0.446 88 I N 2.558 123.144 120.570 0.027 0.000 2.436 88 I HA 0.347 4.517 4.170 0.000 0.000 0.289 88 I C -0.861 175.241 176.117 -0.026 0.000 1.010 88 I CA -0.895 60.385 61.300 -0.033 0.000 1.098 88 I CB 2.244 40.205 38.000 -0.065 0.000 1.266 88 I HN 0.649 nan 8.210 nan 0.000 0.434 89 D N 6.191 126.552 120.400 -0.066 0.000 2.542 89 D HA 0.303 4.943 4.640 0.000 0.000 0.252 89 D C -0.728 175.535 176.300 -0.063 0.000 1.222 89 D CA -0.289 53.717 54.000 0.011 0.000 0.895 89 D CB 2.021 42.861 40.800 0.066 0.000 1.207 89 D HN 0.268 nan 8.370 nan 0.000 0.558 93 P HA 0.243 nan 4.420 nan 0.000 0.271 93 P C 0.096 177.537 177.300 0.235 0.000 1.218 93 P CA -0.163 63.033 63.100 0.161 0.000 0.780 93 P CB 0.600 32.356 31.700 0.093 0.000 0.901 94 A N 2.931 125.832 122.820 0.136 0.000 2.483 94 A HA 0.061 4.381 4.320 0.000 0.000 0.238 94 A C 0.376 178.009 177.584 0.083 0.000 1.070 94 A CA -0.181 51.931 52.037 0.124 0.000 0.770 94 A CB -0.419 18.623 19.000 0.071 0.000 1.008 94 A HN 0.586 nan 8.150 nan 0.000 0.497 95 E N 2.610 122.856 120.200 0.076 0.000 2.360 95 E HA 0.250 4.600 4.350 0.000 0.000 0.269 95 E C -2.150 174.415 176.600 -0.059 0.000 1.022 95 E CA -1.415 54.996 56.400 0.019 0.000 0.887 95 E CB 0.390 30.107 29.700 0.029 0.000 0.990 95 E HN 0.513 nan 8.360 nan 0.000 0.426 96 P HA 0.017 nan 4.420 nan 0.000 0.274 96 P C -0.857 176.238 177.300 -0.341 0.000 1.237 96 P CA -0.075 62.871 63.100 -0.256 0.000 0.793 96 P CB 0.383 31.956 31.700 -0.212 0.000 0.977 97 H N -2.351 116.314 119.070 -0.675 0.000 2.820 97 H HA -0.145 4.411 4.556 -0.000 0.000 0.295 97 H C -0.287 174.429 175.328 -1.020 0.000 1.187 97 H CA 1.093 56.368 56.048 -1.288 0.000 1.144 97 H CB -1.824 27.647 29.762 -0.486 0.000 1.354 97 H HN 0.414 nan 8.280 nan 0.000 0.395 98 K N 0.861 120.885 120.400 -0.627 0.000 2.482 98 K HA 0.207 4.527 4.320 0.000 0.000 0.251 98 K C -0.746 175.902 176.600 0.079 0.000 0.936 98 K CA -1.075 55.152 56.287 -0.100 0.000 0.791 98 K CB 1.885 34.376 32.500 -0.014 0.000 1.213 98 K HN 0.032 nan 8.250 nan 0.000 0.428 99 D N 1.429 121.953 120.400 0.207 0.000 2.449 99 D HA 0.038 4.678 4.640 0.000 0.000 0.236 99 D C -0.376 175.864 176.300 -0.099 0.000 1.149 99 D CA 0.175 54.198 54.000 0.039 0.000 0.878 99 D CB 0.895 41.628 40.800 -0.111 0.000 1.198 99 D HN 0.011 nan 8.370 nan 0.000 0.446 100 V N 2.860 122.649 119.914 -0.208 0.000 2.398 100 V HA 0.237 4.357 4.120 0.000 0.000 0.286 100 V C -0.471 175.344 176.094 -0.464 0.000 1.026 100 V CA -0.700 61.467 62.300 -0.221 0.000 0.868 100 V CB 0.510 32.274 31.823 -0.098 0.000 0.982 100 V HN 0.344 nan 8.190 nan 0.000 0.443 101 Y N 1.988 122.032 120.300 -0.426 0.000 2.361 101 Y HA 0.705 5.255 4.550 0.000 0.000 0.332 101 Y C 0.839 176.501 175.900 -0.398 0.000 1.101 101 Y CA -0.324 57.465 58.100 -0.518 0.000 1.137 101 Y CB 1.948 39.838 38.460 -0.950 0.000 1.207 101 Y HN 0.717 nan 8.280 nan 0.000 0.463 102 G N 2.488 111.258 108.800 -0.051 0.000 2.461 102 G HA2 0.523 4.483 3.960 0.000 0.000 0.323 102 G HA3 0.523 4.483 3.960 0.000 0.000 0.323 102 G C -2.130 172.792 174.900 0.037 0.000 1.229 102 G CA -0.493 44.590 45.100 -0.029 0.000 0.941 102 G HN 0.485 nan 8.290 nan 0.000 0.477 103 F N 2.203 121.993 119.950 -0.268 0.000 2.532 103 F HA 0.804 5.331 4.527 -0.000 0.000 0.321 103 F C -0.152 175.467 175.800 -0.300 0.000 1.089 103 F CA -0.706 57.100 58.000 -0.323 0.000 0.926 103 F CB 2.177 40.849 39.000 -0.546 0.000 1.168 103 F HN 0.750 nan 8.300 nan 0.000 0.459 104 A N 4.342 126.438 122.820 -1.207 0.000 2.556 104 A HA 0.699 5.019 4.320 0.000 0.000 0.294 104 A C -1.670 175.330 177.584 -0.974 0.000 1.091 104 A CA -0.648 50.879 52.037 -0.850 0.000 0.704 104 A CB 1.862 20.641 19.000 -0.370 0.000 1.300 104 A HN 0.806 nan 8.150 nan 0.000 0.406 105 E N 0.600 120.567 120.200 -0.388 0.000 2.291 105 E HA 0.439 4.789 4.350 0.000 0.000 0.276 105 E C -1.303 175.332 176.600 0.058 0.000 0.896 105 E CA -0.607 55.713 56.400 -0.134 0.000 0.774 105 E CB 1.440 31.206 29.700 0.110 0.000 1.227 105 E HN 0.786 nan 8.360 nan 0.000 0.413 106 C N 4.426 123.744 119.300 0.030 0.000 2.648 106 C HA 0.069 4.529 4.460 0.000 0.000 0.415 106 C C 0.921 175.995 174.990 0.141 0.000 1.366 106 C CA -0.169 58.881 59.018 0.054 0.000 1.756 106 C CB -1.531 26.210 27.740 0.002 0.000 2.549 106 C HN 0.798 nan 8.230 nan 0.000 0.597 107 Y N 0.325 120.696 120.300 0.118 0.000 2.426 107 Y HA 0.448 4.998 4.550 -0.000 0.000 0.249 107 Y C 0.690 176.647 175.900 0.096 0.000 1.103 107 Y CA -0.448 57.712 58.100 0.100 0.000 1.256 107 Y CB 0.083 38.600 38.460 0.094 0.000 1.208 107 Y HN 0.588 nan 8.280 nan 0.000 0.519 108 R N 0.969 121.321 120.500 -0.245 0.000 2.566 108 R HA 0.637 4.977 4.340 0.000 0.000 0.271 108 R C -2.427 173.906 176.300 0.054 0.000 1.071 108 R CA -0.716 55.341 56.100 -0.072 0.000 0.915 108 R CB 2.498 32.702 30.300 -0.160 0.000 1.228 108 R HN 0.008 nan 8.270 nan 0.000 0.449 109 V N 3.434 123.393 119.914 0.075 0.000 2.443 109 V HA 0.370 4.490 4.120 0.000 0.000 0.293 109 V C 0.311 176.461 176.094 0.093 0.000 1.021 109 V CA -0.639 61.712 62.300 0.085 0.000 0.848 109 V CB 1.599 33.451 31.823 0.048 0.000 0.998 109 V HN 0.961 nan 8.190 nan 0.000 0.424 110 T N 2.420 117.047 114.554 0.122 0.000 2.923 110 T HA 0.510 4.861 4.350 0.000 0.000 0.281 110 T C -1.824 172.909 174.700 0.056 0.000 0.995 110 T CA -2.028 60.129 62.100 0.094 0.000 0.985 110 T CB 1.896 70.845 68.868 0.135 0.000 1.114 110 T HN 0.334 nan 8.240 nan 0.000 0.548 111 P HA -0.012 nan 4.420 nan 0.000 0.217 111 P C 0.873 178.183 177.300 0.017 0.000 1.148 111 P CA 1.080 64.196 63.100 0.026 0.000 0.828 111 P CB 0.086 31.799 31.700 0.022 0.000 0.783 112 N N -2.064 116.646 118.700 0.017 0.000 2.143 112 N HA 0.123 4.863 4.740 0.000 0.000 0.222 112 N C -0.645 174.851 175.510 -0.024 0.000 1.264 112 N CA 0.247 53.296 53.050 -0.002 0.000 0.897 112 N CB 1.784 40.268 38.487 -0.004 0.000 1.092 112 N HN -0.023 nan 8.380 nan 0.000 0.516 113 V N 1.886 121.785 119.914 -0.026 0.000 2.760 113 V HA 0.541 4.661 4.120 0.000 0.000 0.309 113 V C -0.415 175.604 176.094 -0.124 0.000 1.077 113 V CA -0.701 61.519 62.300 -0.134 0.000 0.910 113 V CB 2.834 34.529 31.823 -0.213 0.000 1.008 113 V HN -0.074 nan 8.190 nan 0.000 0.424 114 I N 3.875 124.333 120.570 -0.186 0.000 2.433 114 I HA 0.539 4.709 4.170 0.000 0.000 0.292 114 I C -1.201 174.773 176.117 -0.238 0.000 1.001 114 I CA -0.298 60.943 61.300 -0.099 0.000 1.119 114 I CB 1.808 39.807 38.000 -0.002 0.000 1.289 114 I HN 0.417 nan 8.210 nan 0.000 0.438 115 F N 3.283 123.129 119.950 -0.174 0.000 2.443 115 F HA 0.589 5.116 4.527 0.000 0.000 0.335 115 F C 0.473 175.993 175.800 -0.465 0.000 1.104 115 F CA -0.535 57.262 58.000 -0.339 0.000 1.013 115 F CB 2.084 40.685 39.000 -0.666 0.000 1.136 115 F HN 0.255 nan 8.300 nan 0.000 0.470 116 T N 3.496 118.117 114.554 0.112 0.000 2.933 116 T HA 0.556 4.906 4.350 0.000 0.000 0.305 116 T C -1.373 173.612 174.700 0.475 0.000 1.092 116 T CA -0.667 61.587 62.100 0.258 0.000 1.008 116 T CB 1.335 70.284 68.868 0.135 0.000 1.102 116 T HN 0.761 nan 8.240 nan 0.000 0.469 117 R N 1.906 122.678 120.500 0.453 0.000 2.750 117 R HA 0.813 5.153 4.340 0.000 0.000 0.281 117 R C -0.362 176.071 176.300 0.222 0.000 0.972 117 R CA -0.379 55.914 56.100 0.322 0.000 0.912 117 R CB 1.763 32.193 30.300 0.217 0.000 1.187 117 R HN 0.875 nan 8.270 nan 0.000 0.464 118 G N 1.647 110.589 108.800 0.235 0.000 2.561 118 G HA2 0.575 4.535 3.960 0.000 0.000 0.310 118 G HA3 0.575 4.535 3.960 0.000 0.000 0.310 118 G C -1.763 173.340 174.900 0.339 0.000 1.292 118 G CA -0.635 44.589 45.100 0.207 0.000 0.811 118 G HN 0.535 nan 8.290 nan 0.000 0.482 119 F N -2.099 117.957 119.950 0.177 0.000 2.703 119 F HA 0.844 5.371 4.527 -0.000 0.000 0.308 119 F C -0.213 175.673 175.800 0.144 0.000 1.126 119 F CA -1.298 56.739 58.000 0.062 0.000 0.959 119 F CB 1.144 40.125 39.000 -0.031 0.000 1.297 119 F HN 0.936 nan 8.300 nan 0.000 0.441 120 A N 1.971 124.883 122.820 0.154 0.000 2.304 120 A HA 0.862 5.182 4.320 0.000 0.000 0.301 120 A C -1.414 176.390 177.584 0.368 0.000 1.132 120 A CA -0.396 51.731 52.037 0.150 0.000 0.819 120 A CB 0.499 19.498 19.000 -0.002 0.000 1.094 120 A HN 1.495 nan 8.150 nan 0.000 0.492 121 Y N -1.981 118.429 120.300 0.184 0.000 2.750 121 Y HA 0.608 5.158 4.550 0.000 0.000 0.335 121 Y C 0.144 176.193 175.900 0.249 0.000 1.252 121 Y CA -0.828 57.404 58.100 0.221 0.000 1.064 121 Y CB 0.762 39.402 38.460 0.300 0.000 1.321 121 Y HN 0.547 nan 8.280 nan 0.000 0.451 122 Q N -0.059 119.894 119.800 0.255 0.000 2.579 122 Q HA 0.105 4.445 4.340 0.000 0.000 0.198 122 Q C 0.369 176.528 176.000 0.265 0.000 0.769 122 Q CA 0.350 56.272 55.803 0.198 0.000 0.861 122 Q CB 0.364 29.200 28.738 0.162 0.000 1.227 122 Q HN 0.778 nan 8.270 nan 0.000 0.615 123 D N 1.034 121.585 120.400 0.252 0.000 2.165 123 D HA 0.014 4.654 4.640 0.000 0.000 0.213 123 D C -0.030 176.389 176.300 0.198 0.000 0.983 123 D CA 1.509 55.619 54.000 0.183 0.000 0.881 123 D CB -0.106 40.767 40.800 0.122 0.000 1.028 123 D HN 0.313 nan 8.370 nan 0.000 0.457 124 D N -0.156 120.357 120.400 0.188 0.000 2.575 124 D HA 0.348 4.988 4.640 0.000 0.000 0.236 124 D C -2.331 173.987 176.300 0.030 0.000 1.075 124 D CA -1.457 52.599 54.000 0.094 0.000 0.860 124 D CB 1.709 42.515 40.800 0.010 0.000 1.475 124 D HN -0.228 nan 8.370 nan 0.000 0.474 125 P HA 0.023 nan 4.420 nan 0.000 0.231 125 P C 1.689 178.811 177.300 -0.296 0.000 1.154 125 P CA 1.304 64.109 63.100 -0.491 0.000 0.762 125 P CB 0.152 31.544 31.700 -0.513 0.000 0.790 126 G N -0.309 108.400 108.800 -0.152 0.000 2.394 126 G HA2 -0.180 3.780 3.960 0.000 0.000 0.215 126 G HA3 -0.180 3.780 3.960 0.000 0.000 0.215 126 G C 0.578 175.432 174.900 -0.078 0.000 1.165 126 G CA 0.385 45.410 45.100 -0.126 0.000 0.784 126 G HN 0.317 nan 8.290 nan 0.000 0.535 127 Q N 1.403 121.211 119.800 0.014 0.000 2.788 127 Q HA 0.296 4.636 4.340 0.000 0.000 0.285 127 Q C -2.558 173.578 176.000 0.227 0.000 1.063 127 Q CA -1.875 53.993 55.803 0.108 0.000 0.958 127 Q CB 2.110 30.912 28.738 0.107 0.000 1.211 127 Q HN 0.247 nan 8.270 nan 0.000 0.478 128 P HA 0.031 nan 4.420 nan 0.000 0.269 128 P C 0.386 177.618 177.300 -0.114 0.000 1.215 128 P CA 0.024 63.156 63.100 0.054 0.000 0.780 128 P CB 1.258 32.859 31.700 -0.166 0.000 0.898 129 I N 0.214 120.695 120.570 -0.148 0.000 2.353 129 I HA -0.067 4.103 4.170 0.000 0.000 0.248 129 I C 1.137 177.048 176.117 -0.343 0.000 1.119 129 I CA 1.324 62.375 61.300 -0.415 0.000 1.417 129 I CB -0.149 37.792 38.000 -0.099 0.000 1.078 129 I HN 0.386 nan 8.210 nan 0.000 0.421 130 A N -0.793 121.836 122.820 -0.318 0.000 2.566 130 A HA 0.616 4.936 4.320 0.000 0.000 0.297 130 A C -1.384 175.987 177.584 -0.355 0.000 1.059 130 A CA -0.504 51.285 52.037 -0.414 0.000 0.691 130 A CB 0.576 19.104 19.000 -0.788 0.000 1.282 130 A HN 0.186 nan 8.150 nan 0.000 0.401 131 H N -0.503 118.531 119.070 -0.061 0.000 2.479 131 H HA 0.716 5.272 4.556 0.000 0.000 0.335 131 H C -0.490 174.842 175.328 0.007 0.000 1.142 131 H CA -0.257 55.813 56.048 0.037 0.000 1.234 131 H CB 1.875 31.654 29.762 0.028 0.000 1.503 131 H HN 0.458 nan 8.280 nan 0.000 0.510 132 V N 3.051 123.075 119.914 0.183 0.000 2.808 132 V HA 0.391 4.511 4.120 0.000 0.000 0.308 132 V C -0.970 175.223 176.094 0.166 0.000 1.099 132 V CA -0.773 61.598 62.300 0.118 0.000 0.920 132 V CB 2.185 34.051 31.823 0.071 0.000 1.014 132 V HN 0.475 nan 8.190 nan 0.000 0.425 133 V N 2.335 122.342 119.914 0.155 0.000 2.686 133 V HA 0.966 5.086 4.120 0.000 0.000 0.306 133 V C 0.299 176.502 176.094 0.181 0.000 1.065 133 V CA -0.011 62.417 62.300 0.214 0.000 0.894 133 V CB 1.996 33.944 31.823 0.208 0.000 1.004 133 V HN 1.103 nan 8.190 nan 0.000 0.424 134 G N 2.239 111.172 108.800 0.222 0.000 2.672 134 G HA2 0.881 4.841 3.960 0.000 0.000 0.292 134 G HA3 0.881 4.841 3.960 0.000 0.000 0.292 134 G C -1.332 173.553 174.900 -0.026 0.000 1.375 134 G CA -0.245 44.890 45.100 0.058 0.000 0.890 134 G HN 1.139 nan 8.290 nan 0.000 0.476 135 A N -0.332 122.232 122.820 -0.428 0.000 2.414 135 A HA 0.932 5.252 4.320 0.000 0.000 0.306 135 A C -1.559 175.514 177.584 -0.852 0.000 1.054 135 A CA -0.586 51.106 52.037 -0.574 0.000 0.724 135 A CB 1.243 19.865 19.000 -0.630 0.000 1.267 135 A HN 0.575 nan 8.150 nan 0.000 0.418 138 R N 0.000 120.498 120.500 -0.004 0.000 2.786 138 R HA 0.000 4.340 4.340 0.000 0.000 0.208 138 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 138 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 138 R HN 0.000 nan 8.270 nan 0.000 0.535