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 1j6x_1_A DATA FIRST_RESID 2 DATA SEQUENCE KXNVESFNLD HTKVKAPYVR IADRKKGVNG DLIVKYDVRF KQPNRDHXDX DATA SEQUENCE PSLHSLEHLV AEIIRNHANY VVDWSPXGCQ TGFYLTVLNH DNYTEILEVL DATA SEQUENCE EKTXQDVLKA KEVPASNEKQ CGWAANHTLE GAQNLARAFL DKRAEWSEVG 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.642 176.600 0.070 0.000 0.988 2 K CA 0.000 56.319 56.287 0.054 0.000 0.838 2 K CB 0.000 32.522 32.500 0.036 0.000 1.064 5 V N 4.136 123.966 119.914 -0.140 0.000 2.470 5 V HA 0.030 4.148 4.120 -0.003 0.000 0.276 5 V C 1.599 177.524 176.094 -0.282 0.000 1.040 5 V CA 0.257 62.322 62.300 -0.391 0.000 1.008 5 V CB 1.397 32.587 31.823 -1.056 0.000 0.990 5 V HN 0.386 nan 8.190 nan 0.000 0.477 6 E N 4.271 124.348 120.200 -0.205 0.000 2.110 6 E HA -0.206 4.142 4.350 -0.003 0.000 0.193 6 E C 1.906 178.490 176.600 -0.026 0.000 0.988 6 E CA 1.822 58.166 56.400 -0.093 0.000 0.804 6 E CB -0.416 29.232 29.700 -0.088 0.000 0.745 6 E HN 0.726 nan 8.360 nan 0.000 0.458 7 S N -0.400 115.267 115.700 -0.056 0.000 2.474 7 S HA -0.061 4.407 4.470 -0.003 0.000 0.235 7 S C 1.468 176.268 174.600 0.333 0.000 0.997 7 S CA 0.503 58.790 58.200 0.145 0.000 0.949 7 S CB -0.579 62.772 63.200 0.252 0.000 0.766 7 S HN 0.214 nan 8.310 nan 0.000 0.517 8 F N 2.684 122.711 119.950 0.128 0.000 2.502 8 F HA 0.197 4.719 4.527 -0.007 0.000 0.298 8 F C 1.647 177.507 175.800 0.099 0.000 1.111 8 F CA -0.317 57.748 58.000 0.109 0.000 1.445 8 F CB -1.329 37.704 39.000 0.054 0.000 1.081 8 F HN 0.355 nan 8.300 nan 0.000 0.558 9 N N -0.254 118.596 118.700 0.250 0.000 2.336 9 N HA 0.060 4.798 4.740 -0.003 0.000 0.189 9 N C 0.119 175.698 175.510 0.114 0.000 1.113 9 N CA -0.166 52.973 53.050 0.149 0.000 0.858 9 N CB 0.427 38.967 38.487 0.090 0.000 0.970 9 N HN 0.033 nan 8.380 nan 0.000 0.471 10 L N 0.954 122.262 121.223 0.140 0.000 2.292 10 L HA 0.251 4.589 4.340 -0.003 0.000 0.284 10 L C -0.397 176.528 176.870 0.092 0.000 1.065 10 L CA -0.405 54.466 54.840 0.051 0.000 0.806 10 L CB 0.875 42.907 42.059 -0.044 0.000 1.175 10 L HN -0.077 nan 8.230 nan 0.000 0.431 11 D N 2.802 123.228 120.400 0.044 0.000 2.435 11 D HA 0.032 4.670 4.640 -0.003 0.000 0.230 11 D C 0.732 177.077 176.300 0.074 0.000 1.215 11 D CA 0.072 54.123 54.000 0.085 0.000 0.947 11 D CB 0.403 41.232 40.800 0.048 0.000 1.048 11 D HN 0.681 nan 8.370 nan 0.000 0.512 12 H N 0.757 119.871 119.070 0.074 0.000 2.518 12 H HA -0.104 4.451 4.556 -0.002 0.000 0.292 12 H C 1.926 177.300 175.328 0.076 0.000 1.068 12 H CA 1.809 57.910 56.048 0.089 0.000 1.275 12 H CB 0.256 30.072 29.762 0.090 0.000 1.375 12 H HN 0.387 nan 8.280 nan 0.000 0.563 13 T N -2.498 112.152 114.554 0.160 0.000 3.148 13 T HA 0.074 4.422 4.350 -0.003 0.000 0.253 13 T C 1.277 176.021 174.700 0.073 0.000 1.134 13 T CA 0.286 62.449 62.100 0.105 0.000 1.051 13 T CB 0.195 69.109 68.868 0.078 0.000 0.959 13 T HN 0.252 nan 8.240 nan 0.000 0.525 14 K N 1.062 121.496 120.400 0.057 0.000 2.402 14 K HA 0.317 4.635 4.320 -0.003 0.000 0.204 14 K C 0.312 176.918 176.600 0.009 0.000 1.056 14 K CA -0.181 56.123 56.287 0.028 0.000 1.069 14 K CB 1.335 33.842 32.500 0.011 0.000 0.888 14 K HN 0.430 nan 8.250 nan 0.000 0.546 15 V N -0.859 119.070 119.914 0.025 0.000 2.834 15 V HA 0.473 4.591 4.120 -0.003 0.000 0.313 15 V C -0.591 175.576 176.094 0.122 0.000 1.060 15 V CA -0.895 61.411 62.300 0.009 0.000 0.989 15 V CB 1.707 33.518 31.823 -0.019 0.000 1.041 15 V HN 0.030 nan 8.190 nan 0.000 0.459 16 K N 2.501 123.001 120.400 0.166 0.000 2.559 16 K HA 0.740 5.058 4.320 -0.003 0.000 0.249 16 K C -0.170 176.646 176.600 0.359 0.000 0.958 16 K CA -0.327 56.088 56.287 0.214 0.000 0.901 16 K CB 1.296 33.876 32.500 0.132 0.000 1.124 16 K HN 1.233 nan 8.250 nan 0.000 0.437 17 A N 4.892 127.889 122.820 0.296 0.000 2.425 17 A HA 0.389 4.707 4.320 -0.003 0.000 0.242 17 A C -2.211 175.468 177.584 0.159 0.000 1.077 17 A CA -0.931 51.214 52.037 0.180 0.000 0.781 17 A CB -0.184 18.858 19.000 0.071 0.000 1.020 17 A HN 0.622 nan 8.150 nan 0.000 0.494 18 P HA 0.565 nan 4.420 nan 0.000 0.282 18 P C -1.440 175.948 177.300 0.148 0.000 1.259 18 P CA 0.143 63.282 63.100 0.065 0.000 0.826 18 P CB 0.963 32.712 31.700 0.083 0.000 1.064 19 Y N -2.135 118.223 120.300 0.096 0.000 2.687 19 Y HA 0.527 5.081 4.550 0.006 0.000 0.338 19 Y C -2.190 173.766 175.900 0.093 0.000 1.189 19 Y CA -1.480 56.680 58.100 0.099 0.000 1.097 19 Y CB 0.074 38.606 38.460 0.121 0.000 1.342 19 Y HN 0.090 nan 8.280 nan 0.000 0.461 20 V N 3.688 123.887 119.914 0.476 0.000 2.378 20 V HA 0.623 4.741 4.120 -0.003 0.000 0.288 20 V C -0.411 176.035 176.094 0.587 0.000 1.016 20 V CA -0.639 61.924 62.300 0.439 0.000 0.840 20 V CB 1.318 33.312 31.823 0.285 0.000 0.994 20 V HN 0.828 nan 8.190 nan 0.000 0.431 21 R N 4.832 125.670 120.500 0.563 0.000 2.562 21 R HA 0.599 4.937 4.340 -0.003 0.000 0.298 21 R C -0.798 175.711 176.300 0.348 0.000 0.961 21 R CA -0.848 55.463 56.100 0.351 0.000 0.881 21 R CB 1.494 31.923 30.300 0.215 0.000 1.159 21 R HN 0.681 nan 8.270 nan 0.000 0.450 22 I N 4.973 125.642 120.570 0.166 0.000 2.471 22 I HA 0.003 4.171 4.170 -0.003 0.000 0.294 22 I C 1.079 177.184 176.117 -0.020 0.000 1.123 22 I CA 0.217 61.528 61.300 0.018 0.000 1.336 22 I CB 1.140 39.089 38.000 -0.085 0.000 1.430 22 I HN 0.803 nan 8.210 nan 0.000 0.533 23 A N 4.497 127.314 122.820 -0.005 0.000 1.997 23 A HA 0.092 4.410 4.320 -0.003 0.000 0.212 23 A C 0.561 178.117 177.584 -0.047 0.000 1.178 23 A CA 0.822 52.878 52.037 0.031 0.000 0.698 23 A CB 0.161 19.268 19.000 0.179 0.000 0.842 23 A HN 0.643 nan 8.150 nan 0.000 0.458 24 D N -2.231 118.102 120.400 -0.112 0.000 2.648 24 D HA 0.504 5.142 4.640 -0.003 0.000 0.244 24 D C -1.273 174.949 176.300 -0.130 0.000 1.244 24 D CA -0.402 53.529 54.000 -0.115 0.000 0.772 24 D CB 1.117 41.842 40.800 -0.125 0.000 1.379 24 D HN 0.184 nan 8.370 nan 0.000 0.428 25 R N 1.283 121.726 120.500 -0.096 0.000 2.725 25 R HA 0.704 5.042 4.340 -0.003 0.000 0.277 25 R C -0.697 175.568 176.300 -0.058 0.000 0.987 25 R CA -0.926 55.127 56.100 -0.078 0.000 0.901 25 R CB 2.558 32.818 30.300 -0.066 0.000 1.207 25 R HN 0.184 nan 8.270 nan 0.000 0.463 26 K N 1.588 121.962 120.400 -0.044 0.000 2.546 26 K HA 0.347 4.665 4.320 -0.003 0.000 0.264 26 K C -1.477 175.112 176.600 -0.020 0.000 0.937 26 K CA -0.948 55.319 56.287 -0.034 0.000 0.833 26 K CB 3.157 35.634 32.500 -0.037 0.000 1.378 26 K HN 0.329 nan 8.250 nan 0.000 0.432 27 K N 1.130 121.520 120.400 -0.016 0.000 2.471 27 K HA 0.378 4.697 4.320 -0.003 0.000 0.252 27 K C -0.138 176.459 176.600 -0.005 0.000 0.938 27 K CA -0.531 55.752 56.287 -0.008 0.000 0.796 27 K CB 1.667 34.163 32.500 -0.008 0.000 1.161 27 K HN 0.808 nan 8.250 nan 0.000 0.425 28 G N 1.212 110.012 108.800 -0.000 0.000 2.716 28 G HA2 -0.028 3.930 3.960 -0.003 0.000 0.251 28 G HA3 -0.028 3.930 3.960 -0.003 0.000 0.251 28 G C 0.753 175.653 174.900 0.000 0.000 1.224 28 G CA -0.481 44.620 45.100 0.001 0.000 0.891 28 G HN 0.469 nan 8.290 nan 0.000 0.561 29 V N 0.240 120.155 119.914 0.000 0.000 2.759 29 V HA -0.088 4.030 4.120 -0.003 0.000 0.256 29 V C 1.828 177.923 176.094 0.002 0.000 1.080 29 V CA 1.667 63.967 62.300 0.000 0.000 1.101 29 V CB -0.396 31.427 31.823 -0.000 0.000 0.698 29 V HN 0.639 nan 8.190 nan 0.000 0.477 30 N N -0.167 118.535 118.700 0.004 0.000 2.336 30 N HA 0.156 4.894 4.740 -0.003 0.000 0.189 30 N C 1.373 176.887 175.510 0.007 0.000 1.113 30 N CA 0.995 54.049 53.050 0.006 0.000 0.858 30 N CB 1.145 39.637 38.487 0.008 0.000 0.970 30 N HN 0.633 nan 8.380 nan 0.000 0.471 31 G N 0.489 109.292 108.800 0.006 0.000 2.253 31 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.209 31 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.209 31 G C -0.299 174.607 174.900 0.009 0.000 0.997 31 G CA -0.459 44.645 45.100 0.006 0.000 0.640 31 G HN 0.220 nan 8.290 nan 0.000 0.496 32 D N 1.004 121.412 120.400 0.013 0.000 2.458 32 D HA 0.368 5.006 4.640 -0.003 0.000 0.243 32 D C 0.319 176.630 176.300 0.017 0.000 1.146 32 D CA 0.189 54.201 54.000 0.019 0.000 0.877 32 D CB 1.724 42.539 40.800 0.024 0.000 1.176 32 D HN 0.280 nan 8.370 nan 0.000 0.461 33 L N 3.511 124.748 121.223 0.023 0.000 2.343 33 L HA 0.503 4.841 4.340 -0.003 0.000 0.275 33 L C -0.666 176.224 176.870 0.032 0.000 1.056 33 L CA -0.367 54.485 54.840 0.020 0.000 0.804 33 L CB 1.101 43.170 42.059 0.017 0.000 1.203 33 L HN 0.294 nan 8.230 nan 0.000 0.440 34 I N 4.745 125.325 120.570 0.018 0.000 2.512 34 I HA 0.409 4.577 4.170 -0.003 0.000 0.287 34 I C -1.199 174.913 176.117 -0.008 0.000 1.069 34 I CA -0.651 60.663 61.300 0.023 0.000 1.056 34 I CB 2.030 40.036 38.000 0.010 0.000 1.229 34 I HN 0.203 nan 8.210 nan 0.000 0.429 35 V N 5.966 125.880 119.914 -0.000 0.000 2.555 35 V HA 0.460 4.578 4.120 -0.003 0.000 0.302 35 V C -0.241 175.771 176.094 -0.135 0.000 1.038 35 V CA -0.769 61.463 62.300 -0.114 0.000 0.887 35 V CB 2.168 33.899 31.823 -0.153 0.000 0.991 35 V HN 0.626 nan 8.190 nan 0.000 0.434 36 K N 3.362 123.632 120.400 -0.216 0.000 2.292 36 K HA 0.595 4.913 4.320 -0.003 0.000 0.257 36 K C -1.924 174.593 176.600 -0.138 0.000 0.940 36 K CA -0.572 55.663 56.287 -0.087 0.000 0.811 36 K CB 1.378 33.822 32.500 -0.094 0.000 1.120 36 K HN 0.605 nan 8.250 nan 0.000 0.428 37 Y N 1.590 122.044 120.300 0.256 0.000 2.352 37 Y HA 0.149 4.697 4.550 -0.004 0.000 0.339 37 Y C -0.131 175.959 175.900 0.317 0.000 0.992 37 Y CA -0.865 57.405 58.100 0.283 0.000 1.100 37 Y CB 1.556 40.191 38.460 0.293 0.000 1.192 37 Y HN 0.590 nan 8.280 nan 0.000 0.458 38 D N 3.253 123.915 120.400 0.437 0.000 2.393 38 D HA 0.144 4.782 4.640 -0.003 0.000 0.232 38 D C -1.034 175.383 176.300 0.195 0.000 1.192 38 D CA -0.095 54.048 54.000 0.239 0.000 0.882 38 D CB 0.841 41.828 40.800 0.312 0.000 1.038 38 D HN 0.349 nan 8.370 nan 0.000 0.499 39 V N 4.592 124.538 119.914 0.053 0.000 2.277 39 V HA 0.489 4.607 4.120 -0.003 0.000 0.269 39 V C -0.408 175.655 176.094 -0.052 0.000 1.036 39 V CA -0.893 61.431 62.300 0.040 0.000 0.821 39 V CB 0.692 32.600 31.823 0.140 0.000 1.052 39 V HN 0.348 nan 8.190 nan 0.000 0.462 40 R N 4.852 125.156 120.500 -0.326 0.000 2.216 40 R HA 0.478 4.816 4.340 -0.003 0.000 0.332 40 R C 0.021 176.222 176.300 -0.166 0.000 1.056 40 R CA -0.092 55.769 56.100 -0.397 0.000 0.901 40 R CB 0.486 30.108 30.300 -1.129 0.000 1.039 40 R HN 0.759 nan 8.270 nan 0.000 0.456 41 F N 1.590 121.446 119.950 -0.157 0.000 2.446 41 F HA 0.245 4.769 4.527 -0.004 0.000 0.292 41 F C 0.620 176.439 175.800 0.032 0.000 1.096 41 F CA 0.562 58.558 58.000 -0.006 0.000 1.438 41 F CB 0.469 39.458 39.000 -0.020 0.000 1.107 41 F HN 0.112 nan 8.300 nan 0.000 0.546 42 K N 0.637 121.133 120.400 0.160 0.000 2.316 42 K HA 0.274 4.592 4.320 -0.003 0.000 0.251 42 K C -0.947 175.704 176.600 0.086 0.000 0.934 42 K CA -0.947 55.409 56.287 0.116 0.000 0.802 42 K CB 1.580 34.145 32.500 0.108 0.000 1.171 42 K HN -0.198 nan 8.250 nan 0.000 0.426 43 Q N 2.866 122.724 119.800 0.096 0.000 2.255 43 Q HA 0.103 4.441 4.340 -0.003 0.000 0.280 43 Q C -2.380 173.689 176.000 0.115 0.000 1.068 43 Q CA -1.143 54.726 55.803 0.110 0.000 0.911 43 Q CB 0.283 29.080 28.738 0.099 0.000 1.157 43 Q HN 0.127 nan 8.270 nan 0.000 0.380 44 P HA -0.107 nan 4.420 nan 0.000 0.261 44 P C -0.640 176.725 177.300 0.109 0.000 1.183 44 P CA 0.537 63.731 63.100 0.156 0.000 0.761 44 P CB 0.381 32.246 31.700 0.275 0.000 0.785 45 N N 1.403 120.150 118.700 0.078 0.000 2.708 45 N HA -0.232 4.506 4.740 -0.003 0.000 0.251 45 N C 0.634 176.183 175.510 0.066 0.000 1.123 45 N CA 0.840 53.925 53.050 0.059 0.000 0.739 45 N CB -0.703 37.808 38.487 0.040 0.000 1.113 45 N HN 0.429 nan 8.380 nan 0.000 0.561 46 R N -0.310 120.235 120.500 0.075 0.000 2.556 46 R HA 0.273 4.611 4.340 -0.003 0.000 0.276 46 R C -0.704 175.628 176.300 0.053 0.000 0.931 46 R CA 0.107 56.244 56.100 0.062 0.000 1.061 46 R CB 0.816 31.153 30.300 0.062 0.000 1.432 46 R HN 0.194 nan 8.270 nan 0.000 0.547 47 D N -1.244 119.197 120.400 0.068 0.000 2.742 47 D HA 0.214 4.852 4.640 -0.003 0.000 0.262 47 D C -1.477 174.879 176.300 0.092 0.000 1.240 47 D CA -0.417 53.597 54.000 0.025 0.000 0.752 47 D CB 0.983 41.794 40.800 0.017 0.000 1.290 47 D HN 0.116 nan 8.370 nan 0.000 0.420 53 S N 0.208 115.890 115.700 -0.032 0.000 2.387 53 S HA -0.034 4.434 4.470 -0.003 0.000 0.226 53 S C 1.705 176.334 174.600 0.048 0.000 1.026 53 S CA 1.196 59.401 58.200 0.009 0.000 0.972 53 S CB -0.293 62.917 63.200 0.016 0.000 0.814 53 S HN 0.269 nan 8.310 nan 0.000 0.477 54 L N 0.893 122.143 121.223 0.046 0.000 2.056 54 L HA -0.141 4.197 4.340 -0.003 0.000 0.207 54 L C 2.401 179.401 176.870 0.216 0.000 1.078 54 L CA 1.673 56.576 54.840 0.105 0.000 0.749 54 L CB -0.382 41.655 42.059 -0.037 0.000 0.901 54 L HN 0.448 nan 8.230 nan 0.000 0.433 55 H N -1.219 117.839 119.070 -0.020 0.000 2.321 55 H HA -0.168 4.386 4.556 -0.003 0.000 0.300 55 H C 2.247 177.608 175.328 0.054 0.000 1.087 55 H CA 1.381 57.398 56.048 -0.051 0.000 1.319 55 H CB 0.307 29.855 29.762 -0.357 0.000 1.379 55 H HN 0.387 nan 8.280 nan 0.000 0.501 56 S N 0.368 116.116 115.700 0.081 0.000 2.383 56 S HA -0.113 4.355 4.470 -0.003 0.000 0.227 56 S C 2.013 176.668 174.600 0.092 0.000 1.026 56 S CA 0.788 59.045 58.200 0.095 0.000 0.981 56 S CB -0.183 63.064 63.200 0.079 0.000 0.818 56 S HN 0.260 nan 8.310 nan 0.000 0.472 57 L N 1.999 123.292 121.223 0.116 0.000 2.156 57 L HA 0.027 4.365 4.340 -0.003 0.000 0.208 57 L C 2.222 179.158 176.870 0.110 0.000 1.095 57 L CA 1.625 56.497 54.840 0.053 0.000 0.770 57 L CB -0.605 41.460 42.059 0.010 0.000 0.914 57 L HN 0.312 nan 8.230 nan 0.000 0.439 58 E N -1.256 119.148 120.200 0.341 0.000 2.023 58 E HA -0.278 4.070 4.350 -0.003 0.000 0.196 58 E C 2.104 178.938 176.600 0.389 0.000 1.003 58 E CA 1.668 58.381 56.400 0.521 0.000 0.809 58 E CB -0.279 29.772 29.700 0.584 0.000 0.755 58 E HN 0.660 nan 8.360 nan 0.000 0.449 59 H N 0.175 119.350 119.070 0.174 0.000 2.265 59 H HA -0.171 4.383 4.556 -0.004 0.000 0.295 59 H C 2.535 177.837 175.328 -0.044 0.000 1.084 59 H CA 1.597 57.682 56.048 0.062 0.000 1.261 59 H CB -0.110 29.649 29.762 -0.004 0.000 1.360 59 H HN 0.187 nan 8.280 nan 0.000 0.487 60 L N 0.033 121.296 121.223 0.067 0.000 1.971 60 L HA -0.216 4.122 4.340 -0.003 0.000 0.215 60 L C 2.772 179.531 176.870 -0.185 0.000 1.072 60 L CA 1.104 55.907 54.840 -0.061 0.000 0.758 60 L CB -0.487 41.535 42.059 -0.063 0.000 0.889 60 L HN 0.079 nan 8.230 nan 0.000 0.433 61 V N -0.169 119.538 119.914 -0.345 0.000 2.407 61 V HA -0.289 3.829 4.120 -0.003 0.000 0.248 61 V C 2.710 178.419 176.094 -0.642 0.000 1.055 61 V CA 1.676 63.577 62.300 -0.666 0.000 1.049 61 V CB -0.986 30.047 31.823 -1.317 0.000 0.662 61 V HN 0.507 nan 8.190 nan 0.000 0.455 62 A N -0.186 122.359 122.820 -0.458 0.000 1.940 62 A HA -0.301 4.017 4.320 -0.003 0.000 0.219 62 A C 2.263 179.754 177.584 -0.154 0.000 1.176 62 A CA 2.311 54.233 52.037 -0.193 0.000 0.631 62 A CB -0.397 18.628 19.000 0.041 0.000 0.814 62 A HN 0.657 nan 8.150 nan 0.000 0.446 63 E N -0.443 119.667 120.200 -0.148 0.000 2.060 63 E HA -0.008 4.340 4.350 -0.003 0.000 0.189 63 E C 1.854 178.366 176.600 -0.146 0.000 0.974 63 E CA 0.692 57.016 56.400 -0.127 0.000 0.808 63 E CB -0.197 29.441 29.700 -0.103 0.000 0.768 63 E HN 0.596 nan 8.360 nan 0.000 0.453 64 I N 1.119 121.596 120.570 -0.155 0.000 2.226 64 I HA -0.218 3.950 4.170 -0.003 0.000 0.245 64 I C 2.581 178.639 176.117 -0.098 0.000 1.100 64 I CA 0.869 62.096 61.300 -0.121 0.000 1.374 64 I CB -0.206 37.742 38.000 -0.086 0.000 1.057 64 I HN 0.284 nan 8.210 nan 0.000 0.413 65 I N 0.940 121.404 120.570 -0.176 0.000 2.361 65 I HA -0.277 3.891 4.170 -0.003 0.000 0.251 65 I C 2.406 178.430 176.117 -0.155 0.000 1.133 65 I CA 1.449 62.658 61.300 -0.152 0.000 1.413 65 I CB -0.115 37.713 38.000 -0.286 0.000 1.073 65 I HN 0.152 nan 8.210 nan 0.000 0.424 66 R N 0.428 120.821 120.500 -0.178 0.000 2.323 66 R HA 0.002 4.340 4.340 -0.003 0.000 0.198 66 R C 1.383 177.557 176.300 -0.209 0.000 0.988 66 R CA 0.320 56.307 56.100 -0.187 0.000 1.041 66 R CB -0.242 29.974 30.300 -0.139 0.000 0.926 66 R HN 0.436 nan 8.270 nan 0.000 0.476 67 N N -0.273 118.268 118.700 -0.265 0.000 2.415 67 N HA -0.044 4.694 4.740 -0.003 0.000 0.176 67 N C 0.930 176.137 175.510 -0.504 0.000 1.042 67 N CA 0.890 53.715 53.050 -0.375 0.000 0.902 67 N CB 0.252 38.454 38.487 -0.475 0.000 0.986 67 N HN 0.352 nan 8.380 nan 0.000 0.447 68 H N -0.905 118.078 119.070 -0.145 0.000 2.705 68 H HA 0.472 5.026 4.556 -0.003 0.000 0.269 68 H C 0.464 175.673 175.328 -0.197 0.000 0.998 68 H CA 0.055 56.023 56.048 -0.133 0.000 1.193 68 H CB 1.140 30.835 29.762 -0.111 0.000 1.485 68 H HN 0.082 nan 8.280 nan 0.000 0.521 69 A N 1.299 123.961 122.820 -0.264 0.000 2.504 69 A HA 0.452 4.770 4.320 -0.003 0.000 0.285 69 A C -0.175 177.133 177.584 -0.459 0.000 1.261 69 A CA -0.380 51.289 52.037 -0.613 0.000 0.741 69 A CB 1.189 19.434 19.000 -1.259 0.000 1.327 69 A HN 0.319 nan 8.150 nan 0.000 0.441 70 N N -2.447 115.944 118.700 -0.515 0.000 2.162 70 N HA 0.058 4.796 4.740 -0.003 0.000 0.232 70 N C -0.634 174.835 175.510 -0.069 0.000 1.361 70 N CA 0.479 53.414 53.050 -0.192 0.000 0.786 70 N CB -0.432 38.022 38.487 -0.055 0.000 1.290 70 N HN 0.644 nan 8.380 nan 0.000 0.505 71 Y N -1.817 118.482 120.300 -0.003 0.000 2.641 71 Y HA 0.623 5.171 4.550 -0.003 0.000 0.248 71 Y C -0.577 175.337 175.900 0.024 0.000 1.170 71 Y CA -1.210 56.900 58.100 0.017 0.000 1.201 71 Y CB -0.099 38.373 38.460 0.021 0.000 1.232 71 Y HN -0.161 nan 8.280 nan 0.000 0.537 72 V N 1.800 121.717 119.914 0.005 0.000 2.432 72 V HA 0.079 4.197 4.120 -0.003 0.000 0.271 72 V C 0.964 177.118 176.094 0.100 0.000 1.046 72 V CA -0.188 62.159 62.300 0.077 0.000 0.945 72 V CB 1.321 33.132 31.823 -0.019 0.000 0.992 72 V HN 0.349 nan 8.190 nan 0.000 0.471 73 V N 3.503 123.502 119.914 0.143 0.000 2.599 73 V HA 0.115 4.233 4.120 -0.003 0.000 0.245 73 V C 0.508 176.672 176.094 0.115 0.000 1.046 73 V CA 1.304 63.672 62.300 0.113 0.000 1.065 73 V CB 0.036 31.924 31.823 0.108 0.000 0.703 73 V HN 1.050 nan 8.190 nan 0.000 0.464 74 D N -2.453 118.043 120.400 0.160 0.000 2.706 74 D HA 0.201 4.839 4.640 -0.003 0.000 0.227 74 D C -1.883 174.592 176.300 0.290 0.000 1.233 74 D CA -0.498 53.611 54.000 0.182 0.000 0.768 74 D CB 1.261 42.140 40.800 0.131 0.000 1.490 74 D HN 0.092 nan 8.370 nan 0.000 0.458 75 W N 4.633 125.983 121.300 0.084 0.000 2.453 75 W HA 0.608 5.267 4.660 -0.003 0.000 0.310 75 W C -1.700 174.911 176.519 0.154 0.000 1.000 75 W CA -0.529 56.872 57.345 0.093 0.000 1.367 75 W CB 1.389 30.852 29.460 0.005 0.000 1.269 75 W HN 0.285 nan 8.180 nan 0.000 0.418 76 S N 7.216 122.833 115.700 -0.139 0.000 2.513 76 S HA 0.552 5.020 4.470 -0.003 0.000 0.299 76 S C -2.160 172.368 174.600 -0.119 0.000 1.087 76 S CA -1.011 57.156 58.200 -0.054 0.000 1.012 76 S CB 2.638 65.867 63.200 0.049 0.000 1.044 76 S HN 0.338 nan 8.310 nan 0.000 0.485 80 C N 0.325 119.568 119.300 -0.096 0.000 2.576 80 C HA 0.492 4.950 4.460 -0.003 0.000 0.267 80 C C 1.562 176.473 174.990 -0.131 0.000 1.364 80 C CA 0.612 59.570 59.018 -0.099 0.000 1.723 80 C CB -0.887 26.817 27.740 -0.060 0.000 1.778 80 C HN 0.548 nan 8.230 nan 0.000 0.572 81 Q N 0.633 120.323 119.800 -0.184 0.000 2.494 81 Q HA -0.217 4.121 4.340 -0.003 0.000 0.266 81 Q C 1.052 176.965 176.000 -0.145 0.000 1.053 81 Q CA 1.250 56.934 55.803 -0.197 0.000 1.029 81 Q CB -1.843 26.806 28.738 -0.148 0.000 1.423 81 Q HN 0.991 nan 8.270 nan 0.000 0.516 82 T N -5.233 109.223 114.554 -0.163 0.000 2.975 82 T HA 0.510 4.858 4.350 -0.003 0.000 0.257 82 T C 0.696 175.320 174.700 -0.126 0.000 1.003 82 T CA 0.447 62.500 62.100 -0.077 0.000 0.932 82 T CB 1.310 70.179 68.868 0.000 0.000 1.087 82 T HN 0.427 nan 8.240 nan 0.000 0.512 83 G N -0.001 108.601 108.800 -0.330 0.000 2.634 83 G HA2 0.602 4.560 3.960 -0.003 0.000 0.309 83 G HA3 0.602 4.560 3.960 -0.003 0.000 0.309 83 G C -2.117 172.328 174.900 -0.759 0.000 1.299 83 G CA -1.034 43.862 45.100 -0.340 0.000 0.798 83 G HN 0.174 nan 8.290 nan 0.000 0.490 84 F N -1.341 118.298 119.950 -0.519 0.000 2.629 84 F HA 0.665 5.189 4.527 -0.004 0.000 0.316 84 F C -1.147 174.212 175.800 -0.735 0.000 1.081 84 F CA -0.798 56.742 58.000 -0.767 0.000 0.954 84 F CB 2.326 40.516 39.000 -1.350 0.000 1.337 84 F HN 0.313 nan 8.300 nan 0.000 0.474 85 Y N 1.922 122.074 120.300 -0.246 0.000 2.341 85 Y HA 0.584 5.131 4.550 -0.006 0.000 0.337 85 Y C -0.720 175.132 175.900 -0.080 0.000 1.014 85 Y CA -1.027 57.012 58.100 -0.102 0.000 1.111 85 Y CB 1.738 40.161 38.460 -0.061 0.000 1.194 85 Y HN 0.322 nan 8.280 nan 0.000 0.462 86 L N 3.921 125.333 121.223 0.315 0.000 2.298 86 L HA 0.620 4.958 4.340 -0.003 0.000 0.284 86 L C -0.567 176.546 176.870 0.405 0.000 1.013 86 L CA -0.119 54.976 54.840 0.424 0.000 0.824 86 L CB 1.212 43.601 42.059 0.551 0.000 1.221 86 L HN 0.564 nan 8.230 nan 0.000 0.418 87 T N 5.190 119.931 114.554 0.313 0.000 2.797 87 T HA 0.705 5.053 4.350 -0.003 0.000 0.279 87 T C -0.482 174.371 174.700 0.256 0.000 0.991 87 T CA -0.403 61.835 62.100 0.230 0.000 0.979 87 T CB 1.426 70.375 68.868 0.135 0.000 0.943 87 T HN 0.565 nan 8.240 nan 0.000 0.444 88 V N 1.559 121.628 119.914 0.259 0.000 3.001 88 V HA 0.884 5.002 4.120 -0.003 0.000 0.314 88 V C -1.106 175.113 176.094 0.207 0.000 1.099 88 V CA -1.277 61.196 62.300 0.288 0.000 0.989 88 V CB 1.871 33.927 31.823 0.388 0.000 1.040 88 V HN 0.667 nan 8.190 nan 0.000 0.434 89 L N 3.332 124.685 121.223 0.215 0.000 2.341 89 L HA 0.679 5.017 4.340 -0.003 0.000 0.278 89 L C 0.343 177.305 176.870 0.154 0.000 1.005 89 L CA 0.254 55.187 54.840 0.155 0.000 0.818 89 L CB 1.112 43.252 42.059 0.135 0.000 1.259 89 L HN 0.869 nan 8.230 nan 0.000 0.418 90 N N 3.693 122.456 118.700 0.105 0.000 2.714 90 N HA -0.271 4.467 4.740 -0.003 0.000 0.252 90 N C -0.819 174.739 175.510 0.080 0.000 1.014 90 N CA 1.047 54.144 53.050 0.078 0.000 0.735 90 N CB -1.387 37.144 38.487 0.073 0.000 0.924 90 N HN 0.798 nan 8.380 nan 0.000 0.540 91 H N 0.059 119.095 119.070 -0.056 0.000 3.096 91 H HA 0.266 4.819 4.556 -0.004 0.000 0.335 91 H C -1.549 173.754 175.328 -0.042 0.000 0.990 91 H CA -0.374 55.573 56.048 -0.169 0.000 1.393 91 H CB 1.169 30.630 29.762 -0.502 0.000 1.742 91 H HN -0.008 nan 8.280 nan 0.000 0.501 92 D N 4.471 124.714 120.400 -0.261 0.000 2.607 92 D HA 0.098 4.736 4.640 -0.003 0.000 0.318 92 D C -0.925 175.284 176.300 -0.151 0.000 1.212 92 D CA -0.273 53.673 54.000 -0.090 0.000 0.861 92 D CB 0.135 40.911 40.800 -0.039 0.000 1.064 92 D HN 0.433 nan 8.370 nan 0.000 0.500 93 N N 2.041 120.598 118.700 -0.238 0.000 2.648 93 N HA -0.013 4.725 4.740 -0.003 0.000 0.261 93 N C 0.249 175.841 175.510 0.136 0.000 1.138 93 N CA -0.409 52.568 53.050 -0.122 0.000 0.804 93 N CB 0.300 38.581 38.487 -0.344 0.000 1.237 93 N HN 0.120 nan 8.380 nan 0.000 0.532 94 Y N 3.057 123.420 120.300 0.105 0.000 2.165 94 Y HA -0.196 4.356 4.550 0.003 0.000 0.286 94 Y C 1.794 177.743 175.900 0.083 0.000 1.155 94 Y CA 2.157 60.337 58.100 0.133 0.000 1.164 94 Y CB -0.328 38.232 38.460 0.166 0.000 0.978 94 Y HN 0.401 nan 8.280 nan 0.000 0.513 95 T N 0.369 114.910 114.554 -0.022 0.000 2.684 95 T HA -0.212 4.136 4.350 -0.003 0.000 0.267 95 T C 1.656 176.315 174.700 -0.069 0.000 1.036 95 T CA 1.867 63.903 62.100 -0.106 0.000 1.148 95 T CB -0.275 68.587 68.868 -0.011 0.000 0.863 95 T HN 0.481 nan 8.240 nan 0.000 0.436 96 E N 0.465 120.681 120.200 0.028 0.000 2.118 96 E HA -0.106 4.242 4.350 -0.003 0.000 0.195 96 E C 2.204 178.858 176.600 0.090 0.000 0.992 96 E CA 0.794 57.255 56.400 0.102 0.000 0.804 96 E CB -0.191 29.653 29.700 0.241 0.000 0.741 96 E HN 0.335 nan 8.360 nan 0.000 0.458 97 I N 1.163 121.766 120.570 0.055 0.000 2.163 97 I HA -0.269 3.899 4.170 -0.003 0.000 0.243 97 I C 2.410 178.481 176.117 -0.077 0.000 1.085 97 I CA 1.356 62.626 61.300 -0.049 0.000 1.347 97 I CB -1.041 36.778 38.000 -0.302 0.000 1.044 97 I HN 0.181 nan 8.210 nan 0.000 0.408 98 L N 0.160 121.295 121.223 -0.148 0.000 2.042 98 L HA -0.208 4.130 4.340 -0.003 0.000 0.210 98 L C 2.604 179.549 176.870 0.126 0.000 1.076 98 L CA 1.254 56.105 54.840 0.017 0.000 0.749 98 L CB -0.655 41.358 42.059 -0.076 0.000 0.893 98 L HN 0.225 nan 8.230 nan 0.000 0.432 99 E N -0.016 120.202 120.200 0.031 0.000 2.072 99 E HA -0.147 4.201 4.350 -0.003 0.000 0.191 99 E C 2.416 179.027 176.600 0.017 0.000 0.985 99 E CA 1.080 57.492 56.400 0.020 0.000 0.801 99 E CB -0.591 29.109 29.700 0.000 0.000 0.750 99 E HN 0.307 nan 8.360 nan 0.000 0.452 100 V N 1.762 121.689 119.914 0.023 0.000 2.343 100 V HA -0.221 3.897 4.120 -0.003 0.000 0.247 100 V C 2.547 178.624 176.094 -0.028 0.000 1.051 100 V CA 1.332 63.622 62.300 -0.017 0.000 1.036 100 V CB -0.541 31.301 31.823 0.030 0.000 0.654 100 V HN 0.187 nan 8.190 nan 0.000 0.451 101 L N -0.082 121.167 121.223 0.044 0.000 2.141 101 L HA -0.191 4.147 4.340 -0.003 0.000 0.209 101 L C 2.602 179.605 176.870 0.222 0.000 1.094 101 L CA 1.936 56.823 54.840 0.077 0.000 0.763 101 L CB -0.447 41.650 42.059 0.063 0.000 0.908 101 L HN 0.491 nan 8.230 nan 0.000 0.437 102 E N 0.682 121.054 120.200 0.287 0.000 2.047 102 E HA -0.227 4.121 4.350 -0.003 0.000 0.191 102 E C 2.113 178.744 176.600 0.052 0.000 0.987 102 E CA 1.186 57.726 56.400 0.233 0.000 0.799 102 E CB 0.135 29.864 29.700 0.049 0.000 0.752 102 E HN 0.342 nan 8.360 nan 0.000 0.449 103 K N 0.330 120.689 120.400 -0.069 0.000 2.026 103 K HA -0.030 4.288 4.320 -0.003 0.000 0.208 103 K C 1.190 177.662 176.600 -0.214 0.000 1.048 103 K CA 1.268 57.425 56.287 -0.216 0.000 0.929 103 K CB -0.403 31.818 32.500 -0.465 0.000 0.713 103 K HN 0.109 nan 8.250 nan 0.000 0.439 107 D N 1.167 121.569 120.400 0.004 0.000 2.178 107 D HA -0.063 4.575 4.640 -0.003 0.000 0.202 107 D C 1.827 178.131 176.300 0.007 0.000 0.974 107 D CA 1.036 55.048 54.000 0.020 0.000 0.841 107 D CB 0.309 41.150 40.800 0.068 0.000 0.953 107 D HN 0.036 nan 8.370 nan 0.000 0.478 108 V N 1.213 121.126 119.914 -0.001 0.000 2.490 108 V HA -0.201 3.917 4.120 -0.003 0.000 0.250 108 V C 2.451 178.549 176.094 0.007 0.000 1.061 108 V CA 1.055 63.349 62.300 -0.009 0.000 1.064 108 V CB -0.371 31.444 31.823 -0.013 0.000 0.670 108 V HN 0.238 nan 8.190 nan 0.000 0.461 109 L N -0.763 120.472 121.223 0.020 0.000 2.395 109 L HA -0.049 4.289 4.340 -0.003 0.000 0.218 109 L C 2.120 178.996 176.870 0.010 0.000 1.130 109 L CA 1.142 55.995 54.840 0.022 0.000 0.826 109 L CB -0.450 41.628 42.059 0.031 0.000 0.941 109 L HN 0.289 nan 8.230 nan 0.000 0.451 110 K N 0.348 120.751 120.400 0.006 0.000 2.374 110 K HA 0.243 4.561 4.320 -0.003 0.000 0.196 110 K C 0.822 177.419 176.600 -0.006 0.000 1.023 110 K CA -0.148 56.140 56.287 0.001 0.000 1.103 110 K CB 0.440 32.942 32.500 0.003 0.000 0.848 110 K HN 0.139 nan 8.250 nan 0.000 0.528 111 A N 1.799 124.613 122.820 -0.009 0.000 2.498 111 A HA 0.021 4.339 4.320 -0.003 0.000 0.239 111 A C 0.588 178.159 177.584 -0.021 0.000 1.068 111 A CA 0.214 52.240 52.037 -0.019 0.000 0.766 111 A CB 0.333 19.317 19.000 -0.026 0.000 1.003 111 A HN 0.201 nan 8.150 nan 0.000 0.497 112 K N 0.378 120.763 120.400 -0.025 0.000 2.352 112 K HA 0.088 4.406 4.320 -0.003 0.000 0.194 112 K C 0.102 176.682 176.600 -0.035 0.000 1.038 112 K CA 1.042 57.314 56.287 -0.025 0.000 1.023 112 K CB 0.319 32.805 32.500 -0.022 0.000 0.840 112 K HN 0.941 nan 8.250 nan 0.000 0.519 113 E N -0.618 119.555 120.200 -0.045 0.000 2.413 113 E HA 0.301 4.649 4.350 -0.003 0.000 0.277 113 E C -1.094 175.458 176.600 -0.081 0.000 0.958 113 E CA -1.012 55.350 56.400 -0.063 0.000 0.779 113 E CB 1.640 31.304 29.700 -0.061 0.000 1.278 113 E HN -0.293 nan 8.360 nan 0.000 0.456 114 V N 2.815 122.651 119.914 -0.129 0.000 2.455 114 V HA 0.292 4.410 4.120 -0.003 0.000 0.273 114 V C -1.856 174.154 176.094 -0.139 0.000 1.045 114 V CA -1.355 60.843 62.300 -0.171 0.000 0.976 114 V CB 0.568 32.174 31.823 -0.363 0.000 0.993 114 V HN 0.646 nan 8.190 nan 0.000 0.475 115 P HA 0.211 nan 4.420 nan 0.000 0.271 115 P C 0.232 177.569 177.300 0.061 0.000 1.216 115 P CA 0.588 63.675 63.100 -0.021 0.000 0.771 115 P CB 1.207 32.889 31.700 -0.030 0.000 0.864 116 A N 2.530 125.359 122.820 0.016 0.000 2.925 116 A HA -0.148 4.170 4.320 -0.003 0.000 0.265 116 A C 0.766 178.425 177.584 0.125 0.000 1.419 116 A CA 1.009 53.078 52.037 0.054 0.000 0.807 116 A CB -2.872 16.117 19.000 -0.018 0.000 1.043 116 A HN 0.620 nan 8.150 nan 0.000 0.600 117 S N -0.070 115.584 115.700 -0.077 0.000 3.149 117 S HA 0.460 4.928 4.470 -0.003 0.000 0.228 117 S C -0.010 174.565 174.600 -0.041 0.000 1.393 117 S CA 0.071 58.115 58.200 -0.260 0.000 1.224 117 S CB -0.990 61.822 63.200 -0.647 0.000 1.112 117 S HN 1.300 nan 8.310 nan 0.000 0.502 118 N N -0.563 118.171 118.700 0.056 0.000 2.571 118 N HA 0.357 5.095 4.740 -0.003 0.000 0.273 118 N C 0.040 175.617 175.510 0.111 0.000 1.340 118 N CA -1.204 51.887 53.050 0.069 0.000 0.789 118 N CB 0.563 39.074 38.487 0.039 0.000 1.514 118 N HN 0.022 nan 8.380 nan 0.000 0.499 119 E N -0.423 119.836 120.200 0.100 0.000 2.338 119 E HA -0.083 4.265 4.350 -0.003 0.000 0.197 119 E C 0.579 177.233 176.600 0.089 0.000 1.007 119 E CA 0.804 57.269 56.400 0.108 0.000 0.849 119 E CB -0.033 29.721 29.700 0.090 0.000 0.774 119 E HN 0.518 nan 8.360 nan 0.000 0.506 120 K N 0.378 120.820 120.400 0.071 0.000 2.243 120 K HA -0.025 4.293 4.320 -0.003 0.000 0.201 120 K C 1.489 178.127 176.600 0.063 0.000 1.051 120 K CA 0.761 57.082 56.287 0.057 0.000 0.970 120 K CB 0.303 32.827 32.500 0.039 0.000 0.755 120 K HN 0.085 nan 8.250 nan 0.000 0.465 121 Q N -0.855 118.993 119.800 0.080 0.000 2.171 121 Q HA 0.177 4.515 4.340 -0.003 0.000 0.218 121 Q C -0.376 175.706 176.000 0.136 0.000 0.822 121 Q CA -0.278 55.572 55.803 0.078 0.000 0.987 121 Q CB 1.235 30.000 28.738 0.044 0.000 1.144 121 Q HN 0.100 nan 8.270 nan 0.000 0.494 122 C N -1.209 118.209 119.300 0.198 0.000 2.783 122 C HA 0.665 5.123 4.460 -0.003 0.000 0.312 122 C C 1.520 176.680 174.990 0.282 0.000 1.182 122 C CA -0.349 58.862 59.018 0.321 0.000 1.432 122 C CB 1.333 29.345 27.740 0.454 0.000 1.933 122 C HN 0.578 nan 8.230 nan 0.000 0.473 123 G N 1.805 110.783 108.800 0.296 0.000 2.650 123 G HA2 0.053 4.012 3.960 -0.003 0.000 0.214 123 G HA3 0.053 4.012 3.960 -0.003 0.000 0.214 123 G C 0.228 175.307 174.900 0.299 0.000 1.136 123 G CA 0.585 45.819 45.100 0.224 0.000 0.789 123 G HN 0.772 nan 8.290 nan 0.000 0.536 124 W N 0.565 121.966 121.300 0.169 0.000 1.608 124 W HA 0.648 5.305 4.660 -0.004 0.000 0.308 124 W C 0.784 177.418 176.519 0.191 0.000 0.925 124 W CA -1.545 55.876 57.345 0.125 0.000 1.614 124 W CB 0.093 29.574 29.460 0.035 0.000 1.796 124 W HN 0.094 nan 8.180 nan 0.000 0.407 125 A N 1.855 124.922 122.820 0.412 0.000 1.948 125 A HA -0.026 4.292 4.320 -0.003 0.000 0.220 125 A C 2.067 179.769 177.584 0.196 0.000 1.177 125 A CA 2.597 54.808 52.037 0.289 0.000 0.636 125 A CB -0.584 18.541 19.000 0.208 0.000 0.815 125 A HN 0.667 nan 8.150 nan 0.000 0.449 126 A N -0.502 122.409 122.820 0.150 0.000 2.015 126 A HA -0.069 4.249 4.320 -0.003 0.000 0.219 126 A C 1.305 178.758 177.584 -0.218 0.000 1.163 126 A CA 1.209 53.261 52.037 0.025 0.000 0.646 126 A CB -0.493 18.587 19.000 0.132 0.000 0.806 126 A HN 0.472 nan 8.150 nan 0.000 0.448 127 N N 1.168 119.493 118.700 -0.625 0.000 3.050 127 N HA 0.136 4.874 4.740 -0.003 0.000 0.289 127 N C -0.776 174.326 175.510 -0.680 0.000 1.209 127 N CA 0.210 52.735 53.050 -0.876 0.000 1.154 127 N CB -0.409 36.991 38.487 -1.811 0.000 1.444 127 N HN 0.448 nan 8.380 nan 0.000 0.529 128 H N -0.900 117.988 119.070 -0.304 0.000 2.990 128 H HA 0.511 5.065 4.556 -0.003 0.000 0.343 128 H C -0.921 174.297 175.328 -0.183 0.000 1.270 128 H CA -0.583 55.298 56.048 -0.277 0.000 1.118 128 H CB 2.224 31.786 29.762 -0.333 0.000 1.861 128 H HN 0.135 nan 8.280 nan 0.000 0.544 129 T N 1.619 116.181 114.554 0.014 0.000 4.054 129 T HA 0.096 4.444 4.350 -0.003 0.000 0.353 129 T C 0.368 175.060 174.700 -0.013 0.000 0.979 129 T CA -0.543 61.548 62.100 -0.015 0.000 1.047 129 T CB 0.545 69.398 68.868 -0.025 0.000 1.121 129 T HN 0.379 nan 8.240 nan 0.000 0.469 130 L N 4.576 125.782 121.223 -0.028 0.000 2.017 130 L HA 0.206 4.544 4.340 -0.003 0.000 0.208 130 L C 2.332 179.197 176.870 -0.008 0.000 1.073 130 L CA 2.317 57.140 54.840 -0.028 0.000 0.745 130 L CB -0.425 41.611 42.059 -0.037 0.000 0.894 130 L HN 0.864 nan 8.230 nan 0.000 0.432 131 E N -0.769 119.428 120.200 -0.005 0.000 2.058 131 E HA -0.220 4.128 4.350 -0.003 0.000 0.194 131 E C 2.056 178.666 176.600 0.016 0.000 0.997 131 E CA 1.214 57.618 56.400 0.006 0.000 0.801 131 E CB -0.518 29.183 29.700 0.003 0.000 0.746 131 E HN 0.662 nan 8.360 nan 0.000 0.450 132 G N 0.802 109.608 108.800 0.011 0.000 2.476 132 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.218 132 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.218 132 G C 1.653 176.574 174.900 0.035 0.000 1.164 132 G CA 1.309 46.420 45.100 0.019 0.000 0.768 132 G HN 0.432 nan 8.290 nan 0.000 0.560 133 A N 0.295 123.132 122.820 0.029 0.000 1.902 133 A HA -0.094 4.224 4.320 -0.003 0.000 0.217 133 A C 2.342 179.959 177.584 0.055 0.000 1.181 133 A CA 1.944 54.004 52.037 0.038 0.000 0.623 133 A CB -0.433 18.580 19.000 0.021 0.000 0.818 133 A HN 0.484 nan 8.150 nan 0.000 0.443 134 Q N -0.453 119.373 119.800 0.044 0.000 2.224 134 Q HA -0.122 4.216 4.340 -0.003 0.000 0.203 134 Q C 1.544 177.594 176.000 0.083 0.000 0.970 134 Q CA 1.114 56.951 55.803 0.057 0.000 0.865 134 Q CB -0.169 28.590 28.738 0.035 0.000 0.922 134 Q HN 0.612 nan 8.270 nan 0.000 0.445 135 N N 0.521 119.268 118.700 0.079 0.000 2.216 135 N HA -0.061 4.677 4.740 -0.003 0.000 0.183 135 N C 1.726 177.322 175.510 0.144 0.000 1.017 135 N CA 0.865 53.970 53.050 0.092 0.000 0.861 135 N CB -0.020 38.508 38.487 0.069 0.000 0.986 135 N HN 0.236 nan 8.380 nan 0.000 0.428 136 L N 0.440 121.764 121.223 0.168 0.000 2.109 136 L HA 0.006 4.344 4.340 -0.003 0.000 0.207 136 L C 2.344 179.452 176.870 0.396 0.000 1.086 136 L CA 0.775 55.784 54.840 0.282 0.000 0.760 136 L CB -0.378 41.817 42.059 0.227 0.000 0.910 136 L HN 0.083 nan 8.230 nan 0.000 0.437 137 A N 0.144 123.139 122.820 0.291 0.000 1.930 137 A HA -0.216 4.102 4.320 -0.003 0.000 0.217 137 A C 2.424 180.179 177.584 0.286 0.000 1.175 137 A CA 1.548 53.771 52.037 0.310 0.000 0.627 137 A CB -0.467 18.642 19.000 0.180 0.000 0.815 137 A HN 0.318 nan 8.150 nan 0.000 0.443 138 R N -0.413 120.207 120.500 0.199 0.000 2.066 138 R HA -0.048 4.290 4.340 -0.003 0.000 0.232 138 R C 2.344 178.744 176.300 0.167 0.000 1.131 138 R CA 1.407 57.598 56.100 0.152 0.000 0.955 138 R CB -0.423 29.938 30.300 0.101 0.000 0.851 138 R HN 0.414 nan 8.270 nan 0.000 0.432 139 A N 0.654 123.589 122.820 0.190 0.000 1.865 139 A HA -0.225 4.093 4.320 -0.003 0.000 0.217 139 A C 2.029 179.746 177.584 0.222 0.000 1.191 139 A CA 1.517 53.661 52.037 0.179 0.000 0.623 139 A CB -0.994 18.119 19.000 0.188 0.000 0.826 139 A HN 0.519 nan 8.150 nan 0.000 0.444 140 F N 0.412 120.426 119.950 0.107 0.000 2.120 140 F HA -0.202 4.322 4.527 -0.005 0.000 0.300 140 F C 1.991 177.972 175.800 0.301 0.000 1.095 140 F CA 1.761 59.787 58.000 0.044 0.000 1.249 140 F CB -0.296 38.557 39.000 -0.245 0.000 0.995 140 F HN 0.159 nan 8.300 nan 0.000 0.480 141 L N -0.369 121.037 121.223 0.305 0.000 2.056 141 L HA -0.223 4.115 4.340 -0.003 0.000 0.207 141 L C 2.185 179.018 176.870 -0.063 0.000 1.078 141 L CA 1.485 56.407 54.840 0.137 0.000 0.749 141 L CB -0.776 41.368 42.059 0.142 0.000 0.901 141 L HN 0.067 nan 8.230 nan 0.000 0.433 142 D N 0.353 120.750 120.400 -0.005 0.000 2.190 142 D HA -0.202 4.436 4.640 -0.003 0.000 0.200 142 D C 1.524 177.759 176.300 -0.108 0.000 0.992 142 D CA 1.413 55.383 54.000 -0.049 0.000 0.854 142 D CB -0.040 40.759 40.800 -0.001 0.000 0.936 142 D HN 0.247 nan 8.370 nan 0.000 0.462 143 K N 0.341 120.682 120.400 -0.098 0.000 2.500 143 K HA 0.085 4.403 4.320 -0.003 0.000 0.206 143 K C 1.464 177.852 176.600 -0.354 0.000 1.034 143 K CA -0.284 55.928 56.287 -0.125 0.000 1.179 143 K CB 0.577 33.076 32.500 -0.002 0.000 0.884 143 K HN -0.163 nan 8.250 nan 0.000 0.493 144 R N 1.690 121.773 120.500 -0.694 0.000 2.113 144 R HA -0.183 4.155 4.340 -0.003 0.000 0.244 144 R C 1.673 177.352 176.300 -1.034 0.000 1.142 144 R CA 2.261 57.432 56.100 -1.548 0.000 0.953 144 R CB -0.778 28.816 30.300 -1.177 0.000 0.860 144 R HN 0.227 nan 8.270 nan 0.000 0.438 145 A N 0.077 122.587 122.820 -0.516 0.000 2.186 145 A HA -0.125 4.193 4.320 -0.003 0.000 0.219 145 A C 1.701 179.189 177.584 -0.160 0.000 1.159 145 A CA 1.669 53.533 52.037 -0.288 0.000 0.680 145 A CB -0.416 18.472 19.000 -0.187 0.000 0.787 145 A HN 0.621 nan 8.150 nan 0.000 0.467 146 E N -1.698 118.422 120.200 -0.133 0.000 2.415 146 E HA -0.080 4.268 4.350 -0.003 0.000 0.197 146 E C 1.151 177.877 176.600 0.211 0.000 1.007 146 E CA -0.082 56.345 56.400 0.045 0.000 0.890 146 E CB -0.085 29.661 29.700 0.078 0.000 0.891 146 E HN 0.808 nan 8.360 nan 0.000 0.496 147 W N 1.445 122.706 121.300 -0.065 0.000 2.296 147 W HA -0.207 4.449 4.660 -0.006 0.000 0.296 147 W C 2.408 179.014 176.519 0.145 0.000 1.220 147 W CA 1.602 58.943 57.345 -0.007 0.000 1.223 147 W CB -1.184 28.208 29.460 -0.113 0.000 1.139 147 W HN 0.091 nan 8.180 nan 0.000 0.534 148 S N -0.933 114.977 115.700 0.350 0.000 2.593 148 S HA 0.055 4.523 4.470 -0.003 0.000 0.217 148 S C 0.352 175.083 174.600 0.218 0.000 0.966 148 S CA -0.010 58.398 58.200 0.348 0.000 0.914 148 S CB -0.336 63.050 63.200 0.310 0.000 0.776 148 S HN 0.252 nan 8.310 nan 0.000 0.523 149 E N 1.252 121.558 120.200 0.178 0.000 2.070 149 E HA 0.320 4.668 4.350 -0.003 0.000 0.261 149 E C 0.083 176.724 176.600 0.068 0.000 0.926 149 E CA -0.362 56.096 56.400 0.097 0.000 0.760 149 E CB 1.593 31.341 29.700 0.080 0.000 1.133 149 E HN 0.105 nan 8.360 nan 0.000 0.420 150 V N 2.146 122.026 119.914 -0.058 0.000 2.535 150 V HA -0.013 4.105 4.120 -0.003 0.000 0.246 150 V C 1.275 177.229 176.094 -0.234 0.000 1.045 150 V CA 1.317 63.421 62.300 -0.327 0.000 1.058 150 V CB -0.197 31.307 31.823 -0.532 0.000 0.689 150 V HN 0.620 nan 8.190 nan 0.000 0.461 151 G N 0.000 108.728 108.800 -0.120 0.000 5.446 151 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 151 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 151 G CA 0.000 45.059 45.100 -0.069 0.000 0.502 151 G HN 0.000 nan 8.290 nan 0.000 0.925