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 3pro_1_D DATA FIRST_RESID 3 DATA SEQUENCE QVDPQLKFAM QRDLGIFPTQ LPQYLQTEKL ARTQAAAIER EFGAQFAGSW DATA SEQUENCE IERNEDGSFK LVAATSGARK SSTLGGVEVR NVRYSLKQLQ SAMEQLDAGA DATA SEQUENCE NXXXXXXXXX LDGVQSWYVD PRSNAVVVKV DDGATDAGVD FVALSGADSA DATA SEQUENCE QVRIESSPGK L 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.983 176.000 -0.028 0.000 1.003 3 Q CA 0.000 55.789 55.803 -0.023 0.000 1.022 3 Q CB 0.000 28.728 28.738 -0.016 0.000 1.108 4 V N 3.377 123.270 119.914 -0.036 0.000 2.775 4 V HA 0.398 4.517 4.120 -0.000 0.000 0.299 4 V C 0.207 176.268 176.094 -0.056 0.000 1.062 4 V CA 0.289 62.565 62.300 -0.040 0.000 1.063 4 V CB 1.509 33.309 31.823 -0.038 0.000 0.994 4 V HN 0.692 nan 8.190 nan 0.000 0.483 5 D N 5.236 125.609 120.400 -0.046 0.000 2.531 5 D HA 0.020 4.660 4.640 -0.000 0.000 0.239 5 D C -1.518 174.730 176.300 -0.088 0.000 1.144 5 D CA -0.897 53.075 54.000 -0.046 0.000 0.869 5 D CB 1.267 42.053 40.800 -0.024 0.000 1.160 5 D HN 0.217 nan 8.370 nan 0.000 0.484 6 P HA -0.212 nan 4.420 nan 0.000 0.216 6 P C 1.127 178.293 177.300 -0.223 0.000 1.153 6 P CA 1.192 64.151 63.100 -0.236 0.000 0.858 6 P CB 0.145 31.775 31.700 -0.115 0.000 0.789 7 Q N -0.648 119.158 119.800 0.010 0.000 2.124 7 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 7 Q C 1.923 177.959 176.000 0.060 0.000 0.977 7 Q CA 1.310 57.191 55.803 0.130 0.000 0.850 7 Q CB -1.331 27.467 28.738 0.100 0.000 0.901 7 Q HN 0.134 nan 8.270 nan 0.000 0.429 8 L N 0.210 121.425 121.223 -0.012 0.000 2.093 8 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 8 L C 1.863 178.701 176.870 -0.054 0.000 1.085 8 L CA 1.786 56.614 54.840 -0.020 0.000 0.755 8 L CB -0.386 41.660 42.059 -0.022 0.000 0.904 8 L HN 0.073 nan 8.230 nan 0.000 0.435 9 K N -1.303 119.013 120.400 -0.140 0.000 2.026 9 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 9 K C 2.045 178.547 176.600 -0.163 0.000 1.048 9 K CA 1.694 57.860 56.287 -0.202 0.000 0.929 9 K CB -0.318 31.970 32.500 -0.354 0.000 0.713 9 K HN 0.188 nan 8.250 nan 0.000 0.439 10 F N 0.881 120.801 119.950 -0.050 0.000 2.102 10 F HA -0.159 4.368 4.527 -0.000 0.000 0.298 10 F C 2.505 178.253 175.800 -0.086 0.000 1.105 10 F CA 1.114 59.074 58.000 -0.068 0.000 1.239 10 F CB -1.027 37.946 39.000 -0.045 0.000 0.991 10 F HN 0.043 nan 8.300 nan 0.000 0.474 11 A N -0.224 122.670 122.820 0.124 0.000 1.877 11 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 11 A C 2.274 179.844 177.584 -0.024 0.000 1.186 11 A CA 1.660 53.719 52.037 0.037 0.000 0.620 11 A CB -0.622 18.395 19.000 0.028 0.000 0.822 11 A HN 0.203 nan 8.150 nan 0.000 0.443 12 M N -0.705 118.866 119.600 -0.047 0.000 2.159 12 M HA -0.138 4.342 4.480 -0.000 0.000 0.263 12 M C 2.325 178.537 176.300 -0.147 0.000 1.063 12 M CA 1.545 56.788 55.300 -0.095 0.000 1.110 12 M CB -1.136 31.408 32.600 -0.092 0.000 1.374 12 M HN 0.604 nan 8.290 nan 0.000 0.411 13 Q N 0.753 120.441 119.800 -0.187 0.000 2.049 13 Q HA -0.162 4.178 4.340 -0.000 0.000 0.198 13 Q C 2.145 177.955 176.000 -0.316 0.000 0.971 13 Q CA 1.541 57.105 55.803 -0.398 0.000 0.833 13 Q CB -0.251 28.207 28.738 -0.467 0.000 0.896 13 Q HN 0.550 nan 8.270 nan 0.000 0.434 14 R N -0.122 120.284 120.500 -0.157 0.000 2.073 14 R HA -0.111 4.229 4.340 -0.000 0.000 0.229 14 R C 1.126 177.381 176.300 -0.074 0.000 1.120 14 R CA 1.781 57.822 56.100 -0.099 0.000 0.967 14 R CB -0.002 30.270 30.300 -0.048 0.000 0.862 14 R HN 0.157 nan 8.270 nan 0.000 0.436 15 D N -0.016 120.346 120.400 -0.063 0.000 2.271 15 D HA 0.016 4.656 4.640 -0.000 0.000 0.206 15 D C 1.454 177.726 176.300 -0.048 0.000 0.967 15 D CA 0.845 54.818 54.000 -0.045 0.000 0.867 15 D CB 0.396 41.175 40.800 -0.034 0.000 0.960 15 D HN 0.301 nan 8.370 nan 0.000 0.509 16 L N -1.217 119.964 121.223 -0.071 0.000 2.966 16 L HA 0.332 4.672 4.340 -0.000 0.000 0.262 16 L C 1.148 177.999 176.870 -0.032 0.000 1.165 16 L CA 0.051 54.856 54.840 -0.059 0.000 0.978 16 L CB 0.907 42.904 42.059 -0.104 0.000 1.337 16 L HN -0.005 nan 8.230 nan 0.000 0.563 17 G N 1.566 110.328 108.800 -0.064 0.000 2.179 17 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.257 17 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.257 17 G C 0.104 175.073 174.900 0.114 0.000 1.010 17 G CA 0.092 45.202 45.100 0.016 0.000 0.736 17 G HN 0.317 nan 8.290 nan 0.000 0.513 18 I N 0.876 121.437 120.570 -0.016 0.000 2.337 18 I HA 0.415 4.585 4.170 -0.000 0.000 0.285 18 I C 0.342 176.479 176.117 0.035 0.000 1.041 18 I CA -0.953 60.403 61.300 0.093 0.000 1.199 18 I CB 0.326 38.287 38.000 -0.066 0.000 1.370 18 I HN -0.046 nan 8.210 nan 0.000 0.470 19 F N 7.585 127.563 119.950 0.048 0.000 2.403 19 F HA 0.248 4.775 4.527 -0.000 0.000 0.320 19 F C -1.097 174.723 175.800 0.033 0.000 1.176 19 F CA -1.661 56.362 58.000 0.038 0.000 1.206 19 F CB -0.167 38.857 39.000 0.039 0.000 1.235 19 F HN 0.319 nan 8.300 nan 0.000 0.565 20 P HA -0.213 nan 4.420 nan 0.000 0.216 20 P C 1.483 178.845 177.300 0.103 0.000 1.157 20 P CA 2.723 65.874 63.100 0.086 0.000 0.880 20 P CB -0.344 31.388 31.700 0.054 0.000 0.791 21 T N -3.861 110.772 114.554 0.133 0.000 3.007 21 T HA -0.129 4.220 4.350 -0.000 0.000 0.270 21 T C 1.606 176.378 174.700 0.120 0.000 1.107 21 T CA 1.023 63.184 62.100 0.101 0.000 1.118 21 T CB -0.732 68.183 68.868 0.078 0.000 0.889 21 T HN 0.281 nan 8.240 nan 0.000 0.506 22 Q N -0.525 119.378 119.800 0.171 0.000 2.378 22 Q HA 0.365 4.705 4.340 -0.000 0.000 0.216 22 Q C 1.877 178.013 176.000 0.226 0.000 0.892 22 Q CA -0.239 55.694 55.803 0.216 0.000 0.931 22 Q CB -0.034 28.874 28.738 0.282 0.000 1.086 22 Q HN 0.283 nan 8.270 nan 0.000 0.528 23 L N 2.032 123.354 121.223 0.164 0.000 1.989 23 L HA -0.089 4.251 4.340 -0.000 0.000 0.211 23 L C -0.917 176.027 176.870 0.123 0.000 1.071 23 L CA 2.074 56.998 54.840 0.141 0.000 0.749 23 L CB -1.035 41.067 42.059 0.072 0.000 0.890 23 L HN 0.034 nan 8.230 nan 0.000 0.431 24 P HA -0.219 nan 4.420 nan 0.000 0.215 24 P C 1.542 178.866 177.300 0.039 0.000 1.157 24 P CA 1.340 64.466 63.100 0.043 0.000 0.874 24 P CB -0.154 31.566 31.700 0.033 0.000 0.790 25 Q N -1.420 118.429 119.800 0.083 0.000 2.167 25 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 25 Q C 2.090 178.133 176.000 0.072 0.000 0.970 25 Q CA 1.439 57.295 55.803 0.088 0.000 0.855 25 Q CB -0.686 28.137 28.738 0.141 0.000 0.911 25 Q HN 0.268 nan 8.270 nan 0.000 0.438 26 Y N 0.745 121.037 120.300 -0.013 0.000 2.163 26 Y HA -0.154 4.396 4.550 -0.000 0.000 0.288 26 Y C 1.995 177.758 175.900 -0.228 0.000 1.136 26 Y CA 1.400 59.339 58.100 -0.268 0.000 1.147 26 Y CB -0.454 37.710 38.460 -0.495 0.000 0.987 26 Y HN 0.035 nan 8.280 nan 0.000 0.509 27 L N 0.119 121.148 121.223 -0.323 0.000 2.083 27 L HA -0.265 4.075 4.340 -0.000 0.000 0.209 27 L C 2.481 179.172 176.870 -0.298 0.000 1.083 27 L CA 1.668 56.300 54.840 -0.348 0.000 0.752 27 L CB -0.653 41.344 42.059 -0.104 0.000 0.899 27 L HN 0.320 nan 8.230 nan 0.000 0.433 28 Q N -0.696 118.989 119.800 -0.191 0.000 2.050 28 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 28 Q C 2.229 178.130 176.000 -0.166 0.000 0.980 28 Q CA 2.072 57.796 55.803 -0.133 0.000 0.840 28 Q CB -0.257 28.442 28.738 -0.066 0.000 0.898 28 Q HN 0.449 nan 8.270 nan 0.000 0.424 29 T N 0.861 115.293 114.554 -0.204 0.000 2.708 29 T HA -0.204 4.146 4.350 -0.000 0.000 0.266 29 T C 1.637 176.184 174.700 -0.255 0.000 1.037 29 T CA 1.410 63.404 62.100 -0.176 0.000 1.146 29 T CB -0.223 68.586 68.868 -0.099 0.000 0.865 29 T HN 0.365 nan 8.240 nan 0.000 0.435 30 E N 1.001 120.908 120.200 -0.488 0.000 2.085 30 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 30 E C 2.254 178.717 176.600 -0.229 0.000 0.994 30 E CA 1.330 57.472 56.400 -0.431 0.000 0.801 30 E CB -0.072 29.218 29.700 -0.683 0.000 0.743 30 E HN 0.419 nan 8.360 nan 0.000 0.453 31 K N 0.345 120.620 120.400 -0.208 0.000 2.025 31 K HA -0.114 4.205 4.320 -0.000 0.000 0.207 31 K C 2.327 178.868 176.600 -0.099 0.000 1.049 31 K CA 1.104 57.314 56.287 -0.129 0.000 0.933 31 K CB -0.102 32.331 32.500 -0.111 0.000 0.714 31 K HN 0.160 nan 8.250 nan 0.000 0.438 32 L N 0.570 121.733 121.223 -0.100 0.000 2.131 32 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 32 L C 2.576 179.403 176.870 -0.072 0.000 1.092 32 L CA 1.031 55.824 54.840 -0.078 0.000 0.759 32 L CB -0.564 41.453 42.059 -0.071 0.000 0.903 32 L HN 0.315 nan 8.230 nan 0.000 0.435 33 A N 1.059 123.834 122.820 -0.074 0.000 2.019 33 A HA -0.202 4.117 4.320 -0.000 0.000 0.219 33 A C 2.379 179.943 177.584 -0.033 0.000 1.164 33 A CA 1.751 53.760 52.037 -0.047 0.000 0.644 33 A CB -0.417 18.565 19.000 -0.030 0.000 0.805 33 A HN 0.579 nan 8.150 nan 0.000 0.449 34 R N -1.090 119.383 120.500 -0.044 0.000 2.128 34 R HA -0.007 4.332 4.340 -0.000 0.000 0.211 34 R C 1.897 178.172 176.300 -0.041 0.000 1.067 34 R CA 1.498 57.578 56.100 -0.033 0.000 1.010 34 R CB -1.116 29.163 30.300 -0.034 0.000 0.922 34 R HN 0.400 nan 8.270 nan 0.000 0.457 35 T N -1.590 112.933 114.554 -0.051 0.000 3.067 35 T HA 0.052 4.402 4.350 -0.000 0.000 0.261 35 T C 1.499 176.162 174.700 -0.061 0.000 1.110 35 T CA 0.495 62.564 62.100 -0.052 0.000 1.113 35 T CB 0.150 68.987 68.868 -0.051 0.000 0.917 35 T HN 0.343 nan 8.240 nan 0.000 0.499 36 Q N -0.255 119.503 119.800 -0.069 0.000 2.217 36 Q HA 0.511 4.851 4.340 -0.000 0.000 0.217 36 Q C 2.282 178.214 176.000 -0.114 0.000 0.844 36 Q CA 0.223 55.973 55.803 -0.087 0.000 0.957 36 Q CB 0.388 29.076 28.738 -0.084 0.000 1.127 36 Q HN 0.607 nan 8.270 nan 0.000 0.503 37 A N 1.588 124.354 122.820 -0.092 0.000 1.865 37 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 37 A C 2.284 179.757 177.584 -0.184 0.000 1.191 37 A CA 1.949 53.929 52.037 -0.096 0.000 0.623 37 A CB -0.623 18.358 19.000 -0.032 0.000 0.826 37 A HN 0.384 nan 8.150 nan 0.000 0.444 38 A N -0.426 122.302 122.820 -0.154 0.000 1.930 38 A HA 0.204 4.524 4.320 -0.000 0.000 0.217 38 A C 2.490 179.939 177.584 -0.225 0.000 1.175 38 A CA 1.997 53.923 52.037 -0.185 0.000 0.627 38 A CB -0.963 17.968 19.000 -0.115 0.000 0.815 38 A HN 1.071 nan 8.150 nan 0.000 0.443 39 A N 0.148 122.858 122.820 -0.184 0.000 1.877 39 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 39 A C 2.098 179.532 177.584 -0.250 0.000 1.186 39 A CA 1.600 53.535 52.037 -0.170 0.000 0.620 39 A CB -0.628 18.298 19.000 -0.124 0.000 0.822 39 A HN 0.497 nan 8.150 nan 0.000 0.443 40 I N -0.697 119.666 120.570 -0.344 0.000 2.226 40 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 40 I C 2.534 178.180 176.117 -0.785 0.000 1.100 40 I CA 1.763 62.727 61.300 -0.561 0.000 1.374 40 I CB -0.314 37.371 38.000 -0.525 0.000 1.057 40 I HN 0.533 nan 8.210 nan 0.000 0.413 41 E N 1.294 120.931 120.200 -0.938 0.000 2.077 41 E HA -0.276 4.074 4.350 -0.000 0.000 0.193 41 E C 2.411 178.697 176.600 -0.524 0.000 0.989 41 E CA 1.116 56.719 56.400 -1.328 0.000 0.800 41 E CB -0.017 28.983 29.700 -1.167 0.000 0.746 41 E HN 0.299 nan 8.360 nan 0.000 0.452 42 R N 0.631 120.940 120.500 -0.319 0.000 2.092 42 R HA -0.164 4.176 4.340 -0.000 0.000 0.231 42 R C 2.297 178.570 176.300 -0.045 0.000 1.119 42 R CA 1.684 57.701 56.100 -0.138 0.000 0.970 42 R CB -0.177 30.058 30.300 -0.108 0.000 0.864 42 R HN 0.229 nan 8.270 nan 0.000 0.440 43 E N -0.514 119.660 120.200 -0.043 0.000 2.106 43 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 43 E C 1.138 177.945 176.600 0.344 0.000 0.984 43 E CA 0.998 57.468 56.400 0.117 0.000 0.806 43 E CB 0.004 29.774 29.700 0.118 0.000 0.750 43 E HN 0.306 nan 8.360 nan 0.000 0.458 44 F N 0.501 120.456 119.950 0.009 0.000 2.780 44 F HA 0.243 4.770 4.527 -0.000 0.000 0.299 44 F C 1.737 177.596 175.800 0.098 0.000 1.146 44 F CA 0.677 58.735 58.000 0.096 0.000 1.428 44 F CB -0.627 38.525 39.000 0.252 0.000 1.115 44 F HN 0.188 nan 8.300 nan 0.000 0.583 45 G N 1.077 110.015 108.800 0.231 0.000 2.594 45 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.297 45 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.297 45 G C 1.411 176.425 174.900 0.190 0.000 1.273 45 G CA 0.752 45.943 45.100 0.151 0.000 0.974 45 G HN 0.556 nan 8.290 nan 0.000 0.552 46 A N -1.023 121.881 122.820 0.140 0.000 2.125 46 A HA 0.051 4.371 4.320 -0.000 0.000 0.219 46 A C 2.194 179.876 177.584 0.164 0.000 1.156 46 A CA 2.315 54.435 52.037 0.138 0.000 0.671 46 A CB -0.275 18.780 19.000 0.092 0.000 0.794 46 A HN 0.670 nan 8.150 nan 0.000 0.459 47 Q N -1.671 118.236 119.800 0.179 0.000 2.360 47 Q HA 0.149 4.489 4.340 -0.000 0.000 0.202 47 Q C -0.232 175.924 176.000 0.260 0.000 0.915 47 Q CA -0.547 55.352 55.803 0.160 0.000 0.943 47 Q CB 0.070 28.854 28.738 0.076 0.000 1.064 47 Q HN 0.644 nan 8.270 nan 0.000 0.511 48 F N 1.245 121.320 119.950 0.209 0.000 2.607 48 F HA 0.103 4.630 4.527 -0.000 0.000 0.374 48 F C 0.509 176.440 175.800 0.219 0.000 1.104 48 F CA 0.086 58.257 58.000 0.284 0.000 1.296 48 F CB 0.684 39.801 39.000 0.195 0.000 1.085 48 F HN -0.086 nan 8.300 nan 0.000 0.584 49 A N 4.504 127.022 122.820 -0.503 0.000 2.594 49 A HA 0.621 4.940 4.320 -0.000 0.000 0.292 49 A C 0.469 177.738 177.584 -0.525 0.000 1.026 49 A CA 0.220 52.030 52.037 -0.378 0.000 0.983 49 A CB -0.839 18.134 19.000 -0.043 0.000 1.233 49 A HN 1.904 nan 8.150 nan 0.000 0.519 50 G N -0.480 107.445 108.800 -1.458 0.000 2.662 50 G HA2 0.399 4.359 3.960 -0.000 0.000 0.686 50 G HA3 0.399 4.359 3.960 -0.000 0.000 0.686 50 G C -0.347 174.501 174.900 -0.088 0.000 1.271 50 G CA -0.090 44.666 45.100 -0.573 0.000 0.816 50 G HN 1.953 nan 8.290 nan 0.000 0.608 51 S N -0.798 115.061 115.700 0.265 0.000 2.564 51 S HA 0.938 5.408 4.470 -0.000 0.000 0.274 51 S C -0.812 173.978 174.600 0.318 0.000 1.124 51 S CA 0.246 58.504 58.200 0.096 0.000 0.869 51 S CB 2.312 65.571 63.200 0.099 0.000 1.105 51 S HN 2.426 nan 8.310 nan 0.000 0.472 52 W N 0.087 121.429 121.300 0.069 0.000 2.989 52 W HA 0.759 5.419 4.660 -0.000 0.000 0.344 52 W C -2.314 174.253 176.519 0.080 0.000 1.233 52 W CA -1.292 56.095 57.345 0.069 0.000 1.187 52 W CB 0.162 29.663 29.460 0.067 0.000 1.443 52 W HN 0.650 nan 8.180 nan 0.000 0.573 53 I N 2.152 122.925 120.570 0.338 0.000 2.385 53 I HA 0.338 4.508 4.170 -0.000 0.000 0.294 53 I C 0.031 176.402 176.117 0.425 0.000 0.988 53 I CA -0.588 60.876 61.300 0.272 0.000 1.265 53 I CB 1.445 39.597 38.000 0.254 0.000 1.388 53 I HN 0.449 nan 8.210 nan 0.000 0.480 54 E N 4.584 124.994 120.200 0.350 0.000 2.317 54 E HA 0.397 4.747 4.350 -0.000 0.000 0.270 54 E C -1.033 175.696 176.600 0.214 0.000 0.885 54 E CA -1.097 55.497 56.400 0.323 0.000 0.760 54 E CB 2.688 32.568 29.700 0.299 0.000 1.227 54 E HN 0.380 nan 8.360 nan 0.000 0.434 55 R N 2.462 122.995 120.500 0.054 0.000 2.221 55 R HA 0.178 4.518 4.340 -0.000 0.000 0.327 55 R C -0.051 176.131 176.300 -0.197 0.000 1.033 55 R CA -0.391 55.512 56.100 -0.329 0.000 0.887 55 R CB 0.327 30.367 30.300 -0.434 0.000 1.057 55 R HN 0.378 nan 8.270 nan 0.000 0.455 56 N N 2.289 120.866 118.700 -0.205 0.000 2.340 56 N HA -0.075 4.665 4.740 -0.000 0.000 0.236 56 N C 0.485 175.933 175.510 -0.104 0.000 1.296 56 N CA 0.225 53.217 53.050 -0.096 0.000 0.896 56 N CB 0.760 39.211 38.487 -0.059 0.000 1.127 56 N HN 0.614 nan 8.380 nan 0.000 0.442 57 E N -0.184 119.983 120.200 -0.054 0.000 2.204 57 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 57 E C 0.457 177.025 176.600 -0.055 0.000 0.989 57 E CA 1.015 57.387 56.400 -0.047 0.000 0.824 57 E CB 0.041 29.726 29.700 -0.024 0.000 0.756 57 E HN 0.556 nan 8.360 nan 0.000 0.477 58 D N -1.413 118.955 120.400 -0.053 0.000 2.328 58 D HA 0.044 4.684 4.640 -0.000 0.000 0.226 58 D C 1.238 177.500 176.300 -0.063 0.000 1.066 58 D CA 0.713 54.685 54.000 -0.047 0.000 0.861 58 D CB 0.192 40.976 40.800 -0.027 0.000 0.912 58 D HN 0.206 nan 8.370 nan 0.000 0.521 59 G N 0.175 108.910 108.800 -0.108 0.000 2.217 59 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.246 59 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.246 59 G C 0.556 175.335 174.900 -0.202 0.000 0.990 59 G CA 0.465 45.480 45.100 -0.142 0.000 0.627 59 G HN 0.803 nan 8.290 nan 0.000 0.522 60 S N -0.289 115.339 115.700 -0.119 0.000 2.640 60 S HA 0.805 5.275 4.470 -0.000 0.000 0.262 60 S C 0.010 174.499 174.600 -0.185 0.000 1.232 60 S CA -0.214 57.990 58.200 0.006 0.000 0.988 60 S CB 1.131 64.374 63.200 0.072 0.000 1.034 60 S HN 0.552 nan 8.310 nan 0.000 0.569 61 F N 0.110 120.125 119.950 0.109 0.000 2.618 61 F HA 0.732 5.258 4.527 -0.000 0.000 0.332 61 F C 0.155 175.994 175.800 0.064 0.000 1.061 61 F CA -0.827 57.244 58.000 0.118 0.000 0.974 61 F CB 2.142 41.259 39.000 0.195 0.000 1.310 61 F HN 0.850 nan 8.300 nan 0.000 0.491 62 K N 0.417 120.966 120.400 0.247 0.000 2.551 62 K HA 0.688 5.008 4.320 -0.000 0.000 0.269 62 K C -2.236 174.401 176.600 0.061 0.000 0.949 62 K CA -1.044 55.310 56.287 0.111 0.000 0.849 62 K CB 2.231 34.764 32.500 0.056 0.000 1.411 62 K HN 0.487 nan 8.250 nan 0.000 0.432 63 L N 2.176 123.392 121.223 -0.011 0.000 2.257 63 L HA 0.427 4.767 4.340 -0.000 0.000 0.290 63 L C -1.326 175.437 176.870 -0.179 0.000 1.044 63 L CA -0.266 54.524 54.840 -0.083 0.000 0.810 63 L CB 1.504 43.519 42.059 -0.072 0.000 1.193 63 L HN 0.561 nan 8.230 nan 0.000 0.425 64 V N 4.747 124.431 119.914 -0.384 0.000 2.547 64 V HA 0.906 5.026 4.120 -0.000 0.000 0.299 64 V C 0.139 175.798 176.094 -0.725 0.000 1.040 64 V CA -0.291 61.659 62.300 -0.584 0.000 0.913 64 V CB 1.296 32.592 31.823 -0.877 0.000 0.992 64 V HN 0.997 nan 8.190 nan 0.000 0.449 65 A N 3.219 125.777 122.820 -0.436 0.000 2.393 65 A HA 0.944 5.264 4.320 -0.000 0.000 0.306 65 A C -0.361 177.204 177.584 -0.032 0.000 1.050 65 A CA -0.309 51.585 52.037 -0.237 0.000 0.724 65 A CB 1.660 20.602 19.000 -0.097 0.000 1.248 65 A HN 1.311 nan 8.150 nan 0.000 0.424 66 A N 0.920 123.750 122.820 0.016 0.000 2.320 66 A HA 0.926 5.246 4.320 -0.000 0.000 0.334 66 A C -0.023 177.705 177.584 0.239 0.000 1.147 66 A CA -0.229 51.893 52.037 0.142 0.000 0.820 66 A CB 1.390 20.516 19.000 0.209 0.000 1.218 66 A HN 1.541 nan 8.150 nan 0.000 0.482 67 T N -0.686 113.952 114.554 0.140 0.000 2.933 67 T HA 0.432 4.782 4.350 -0.000 0.000 0.305 67 T C 0.693 175.398 174.700 0.008 0.000 1.092 67 T CA 0.223 62.365 62.100 0.070 0.000 1.008 67 T CB 1.160 69.892 68.868 -0.226 0.000 1.102 67 T HN 1.285 nan 8.240 nan 0.000 0.469 68 S N 2.191 117.903 115.700 0.019 0.000 2.593 68 S HA 0.349 4.819 4.470 -0.000 0.000 0.217 68 S C 1.090 175.671 174.600 -0.031 0.000 0.966 68 S CA 0.015 58.212 58.200 -0.004 0.000 0.914 68 S CB -0.093 63.121 63.200 0.024 0.000 0.776 68 S HN 0.907 nan 8.310 nan 0.000 0.523 69 G N 0.334 109.101 108.800 -0.056 0.000 2.531 69 G HA2 0.626 4.586 3.960 -0.000 0.000 0.281 69 G HA3 0.626 4.586 3.960 -0.000 0.000 0.281 69 G C 0.729 175.573 174.900 -0.093 0.000 1.382 69 G CA -0.335 44.719 45.100 -0.077 0.000 1.045 69 G HN 0.421 nan 8.290 nan 0.000 0.533 70 A N -1.566 121.198 122.820 -0.094 0.000 2.220 70 A HA 0.571 4.891 4.320 -0.000 0.000 0.211 70 A C 1.818 179.338 177.584 -0.106 0.000 1.176 70 A CA 1.169 53.156 52.037 -0.083 0.000 0.834 70 A CB -0.734 18.230 19.000 -0.059 0.000 0.868 70 A HN 1.209 nan 8.150 nan 0.000 0.488 71 R N -0.429 119.975 120.500 -0.160 0.000 2.587 71 R HA 0.351 4.691 4.340 -0.000 0.000 0.268 71 R C 0.770 176.979 176.300 -0.152 0.000 0.978 71 R CA 1.199 57.186 56.100 -0.187 0.000 1.097 71 R CB -1.012 29.082 30.300 -0.343 0.000 0.917 71 R HN 0.956 nan 8.270 nan 0.000 0.414 72 K N 0.172 120.516 120.400 -0.092 0.000 2.402 72 K HA 0.465 4.785 4.320 -0.000 0.000 0.204 72 K C 0.647 177.238 176.600 -0.015 0.000 1.056 72 K CA 0.792 57.050 56.287 -0.049 0.000 1.069 72 K CB 0.662 33.143 32.500 -0.031 0.000 0.888 72 K HN 0.912 nan 8.250 nan 0.000 0.546 73 S N -1.085 114.610 115.700 -0.009 0.000 2.596 73 S HA 0.642 5.112 4.470 -0.000 0.000 0.270 73 S C -1.540 173.126 174.600 0.109 0.000 1.155 73 S CA 0.043 58.271 58.200 0.046 0.000 0.827 73 S CB 1.771 64.988 63.200 0.029 0.000 1.130 73 S HN 0.498 nan 8.310 nan 0.000 0.467 74 S N 0.266 116.053 115.700 0.145 0.000 2.532 74 S HA 0.482 4.952 4.470 -0.000 0.000 0.301 74 S C 1.159 175.816 174.600 0.096 0.000 1.083 74 S CA 0.172 58.489 58.200 0.195 0.000 1.025 74 S CB 1.222 64.536 63.200 0.191 0.000 1.056 74 S HN 0.945 nan 8.310 nan 0.000 0.494 75 T N 2.714 117.320 114.554 0.085 0.000 3.098 75 T HA 0.041 4.391 4.350 -0.000 0.000 0.266 75 T C 1.559 176.272 174.700 0.022 0.000 1.145 75 T CA 0.824 62.950 62.100 0.044 0.000 1.092 75 T CB -0.521 68.370 68.868 0.037 0.000 0.908 75 T HN 0.563 nan 8.240 nan 0.000 0.526 76 L N 0.608 121.841 121.223 0.017 0.000 2.209 76 L HA 0.366 4.706 4.340 -0.000 0.000 0.207 76 L C 1.636 178.504 176.870 -0.003 0.000 1.094 76 L CA 0.474 55.310 54.840 -0.006 0.000 0.790 76 L CB -1.047 40.994 42.059 -0.030 0.000 0.932 76 L HN 0.635 nan 8.230 nan 0.000 0.447 77 G N -0.981 107.824 108.800 0.009 0.000 2.733 77 G HA2 0.077 4.037 3.960 -0.000 0.000 0.686 77 G HA3 0.077 4.037 3.960 -0.000 0.000 0.686 77 G C 0.639 175.539 174.900 -0.001 0.000 1.373 77 G CA -0.377 44.728 45.100 0.008 0.000 0.838 77 G HN 0.691 nan 8.290 nan 0.000 0.588 78 G N -2.188 106.613 108.800 0.002 0.000 2.175 78 G HA2 0.051 4.011 3.960 -0.000 0.000 0.265 78 G HA3 0.051 4.011 3.960 -0.000 0.000 0.265 78 G C 0.520 175.414 174.900 -0.010 0.000 0.979 78 G CA 1.142 46.240 45.100 -0.003 0.000 0.663 78 G HN 1.953 nan 8.290 nan 0.000 0.533 79 V N 0.633 120.543 119.914 -0.007 0.000 2.384 79 V HA 0.478 4.598 4.120 -0.000 0.000 0.287 79 V C 0.410 176.502 176.094 -0.003 0.000 1.020 79 V CA -0.720 61.568 62.300 -0.020 0.000 0.850 79 V CB 1.806 33.616 31.823 -0.021 0.000 0.987 79 V HN 0.410 nan 8.190 nan 0.000 0.436 80 E N 3.992 124.173 120.200 -0.032 0.000 2.223 80 E HA 0.392 4.742 4.350 -0.000 0.000 0.282 80 E C -1.060 175.530 176.600 -0.017 0.000 1.046 80 E CA -0.380 56.008 56.400 -0.020 0.000 0.857 80 E CB 1.337 31.017 29.700 -0.034 0.000 1.055 80 E HN 0.508 nan 8.360 nan 0.000 0.409 81 V N 5.688 125.623 119.914 0.035 0.000 2.439 81 V HA 0.355 4.475 4.120 -0.000 0.000 0.282 81 V C 0.222 176.338 176.094 0.037 0.000 1.039 81 V CA -0.438 61.908 62.300 0.077 0.000 0.913 81 V CB 1.343 33.227 31.823 0.103 0.000 0.983 81 V HN 0.665 nan 8.190 nan 0.000 0.460 82 R N 3.196 123.724 120.500 0.047 0.000 2.387 82 R HA 0.434 4.774 4.340 -0.000 0.000 0.314 82 R C -0.634 175.699 176.300 0.054 0.000 0.958 82 R CA -0.563 55.572 56.100 0.058 0.000 0.846 82 R CB 1.148 31.513 30.300 0.109 0.000 1.147 82 R HN 0.759 nan 8.270 nan 0.000 0.447 83 N N 2.111 120.827 118.700 0.026 0.000 2.422 83 N HA 0.218 4.958 4.740 -0.000 0.000 0.264 83 N C -0.569 174.948 175.510 0.011 0.000 1.063 83 N CA -0.431 52.619 53.050 0.000 0.000 0.959 83 N CB 1.525 39.997 38.487 -0.024 0.000 1.087 83 N HN 0.248 nan 8.380 nan 0.000 0.483 84 V N 0.333 120.252 119.914 0.009 0.000 3.158 84 V HA 0.589 4.709 4.120 -0.000 0.000 0.315 84 V C 1.206 177.257 176.094 -0.072 0.000 1.148 84 V CA -0.920 61.379 62.300 -0.003 0.000 1.042 84 V CB 2.062 33.916 31.823 0.052 0.000 1.101 84 V HN 0.464 nan 8.190 nan 0.000 0.448 85 R N 0.280 120.684 120.500 -0.160 0.000 2.062 85 R HA 0.183 4.523 4.340 -0.000 0.000 0.226 85 R C 0.045 176.094 176.300 -0.418 0.000 1.125 85 R CA 1.201 57.077 56.100 -0.375 0.000 0.966 85 R CB -0.506 29.409 30.300 -0.643 0.000 0.861 85 R HN 0.745 nan 8.270 nan 0.000 0.433 86 Y N 0.154 120.459 120.300 0.008 0.000 2.457 86 Y HA 0.396 4.946 4.550 -0.000 0.000 0.333 86 Y C 0.579 176.487 175.900 0.013 0.000 1.119 86 Y CA -0.880 57.224 58.100 0.008 0.000 1.143 86 Y CB 1.507 39.968 38.460 0.001 0.000 1.230 86 Y HN 0.092 nan 8.280 nan 0.000 0.469 87 S N 1.132 116.948 115.700 0.193 0.000 2.669 87 S HA 0.215 4.684 4.470 -0.000 0.000 0.270 87 S C 0.760 175.422 174.600 0.103 0.000 1.225 87 S CA -0.687 57.587 58.200 0.123 0.000 0.991 87 S CB 0.952 64.225 63.200 0.121 0.000 0.987 87 S HN 0.713 nan 8.310 nan 0.000 0.552 88 L N 1.575 122.839 121.223 0.068 0.000 2.083 88 L HA 0.057 4.397 4.340 -0.000 0.000 0.209 88 L C 2.913 179.835 176.870 0.087 0.000 1.083 88 L CA 2.610 57.486 54.840 0.060 0.000 0.752 88 L CB -1.549 40.543 42.059 0.056 0.000 0.899 88 L HN 0.980 nan 8.230 nan 0.000 0.433 89 K N -0.901 119.563 120.400 0.106 0.000 2.063 89 K HA -0.229 4.091 4.320 -0.000 0.000 0.208 89 K C 2.003 178.638 176.600 0.059 0.000 1.048 89 K CA 2.028 58.368 56.287 0.089 0.000 0.928 89 K CB -0.979 31.577 32.500 0.093 0.000 0.713 89 K HN 0.678 nan 8.250 nan 0.000 0.442 90 Q N -0.303 119.533 119.800 0.061 0.000 2.050 90 Q HA 0.027 4.367 4.340 -0.000 0.000 0.202 90 Q C 2.385 178.365 176.000 -0.032 0.000 0.980 90 Q CA 1.526 57.343 55.803 0.023 0.000 0.840 90 Q CB -0.253 28.525 28.738 0.067 0.000 0.898 90 Q HN 0.564 nan 8.270 nan 0.000 0.424 91 L N 0.346 121.559 121.223 -0.016 0.000 2.083 91 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 91 L C 2.548 179.412 176.870 -0.009 0.000 1.083 91 L CA 0.963 55.778 54.840 -0.042 0.000 0.752 91 L CB -0.379 41.678 42.059 -0.003 0.000 0.899 91 L HN 0.259 nan 8.230 nan 0.000 0.433 92 Q N -0.153 119.663 119.800 0.027 0.000 2.170 92 Q HA -0.183 4.157 4.340 -0.000 0.000 0.203 92 Q C 2.360 178.376 176.000 0.028 0.000 0.976 92 Q CA 1.992 57.822 55.803 0.046 0.000 0.858 92 Q CB -0.249 28.529 28.738 0.065 0.000 0.907 92 Q HN 0.304 nan 8.270 nan 0.000 0.433 93 S N -0.926 114.778 115.700 0.006 0.000 2.368 93 S HA -0.088 4.382 4.470 -0.000 0.000 0.224 93 S C 1.862 176.440 174.600 -0.037 0.000 1.029 93 S CA 1.207 59.402 58.200 -0.009 0.000 0.988 93 S CB -0.480 62.710 63.200 -0.016 0.000 0.838 93 S HN 0.562 nan 8.310 nan 0.000 0.462 94 A N 1.158 123.938 122.820 -0.068 0.000 1.898 94 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 94 A C 2.161 179.693 177.584 -0.086 0.000 1.181 94 A CA 1.900 53.870 52.037 -0.110 0.000 0.620 94 A CB -0.737 18.170 19.000 -0.156 0.000 0.819 94 A HN 0.630 nan 8.150 nan 0.000 0.442 95 M N 0.125 119.715 119.600 -0.017 0.000 2.086 95 M HA -0.156 4.324 4.480 -0.000 0.000 0.261 95 M C 1.704 178.057 176.300 0.088 0.000 1.067 95 M CA 2.255 57.597 55.300 0.071 0.000 1.116 95 M CB -0.518 32.154 32.600 0.120 0.000 1.348 95 M HN 0.499 nan 8.290 nan 0.000 0.407 96 E N -0.605 119.629 120.200 0.056 0.000 2.110 96 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 96 E C 2.095 178.709 176.600 0.024 0.000 0.988 96 E CA 1.614 58.050 56.400 0.060 0.000 0.804 96 E CB -0.140 29.585 29.700 0.042 0.000 0.745 96 E HN 0.676 nan 8.360 nan 0.000 0.458 97 Q N 0.039 119.816 119.800 -0.038 0.000 2.124 97 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 97 Q C 2.240 178.151 176.000 -0.149 0.000 0.977 97 Q CA 0.945 56.694 55.803 -0.089 0.000 0.850 97 Q CB 0.004 28.663 28.738 -0.131 0.000 0.901 97 Q HN 0.323 nan 8.270 nan 0.000 0.429 98 L N 0.433 121.521 121.223 -0.226 0.000 2.056 98 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 98 L C 1.833 178.662 176.870 -0.069 0.000 1.078 98 L CA 0.795 55.366 54.840 -0.449 0.000 0.749 98 L CB -0.389 41.221 42.059 -0.749 0.000 0.901 98 L HN 0.185 nan 8.230 nan 0.000 0.433 99 D N 0.398 120.915 120.400 0.195 0.000 2.123 99 D HA -0.167 4.473 4.640 -0.000 0.000 0.196 99 D C 2.210 178.647 176.300 0.227 0.000 0.992 99 D CA 1.587 55.823 54.000 0.394 0.000 0.833 99 D CB 0.054 41.046 40.800 0.321 0.000 0.954 99 D HN 0.296 nan 8.370 nan 0.000 0.455 100 A N 0.512 123.402 122.820 0.118 0.000 1.930 100 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 100 A C 2.357 179.987 177.584 0.077 0.000 1.175 100 A CA 1.994 54.078 52.037 0.079 0.000 0.627 100 A CB -0.944 18.077 19.000 0.035 0.000 0.815 100 A HN 0.305 nan 8.150 nan 0.000 0.443 101 G N -0.525 108.315 108.800 0.066 0.000 2.418 101 G HA2 0.025 3.985 3.960 -0.000 0.000 0.217 101 G HA3 0.025 3.985 3.960 -0.000 0.000 0.217 101 G C 1.673 176.677 174.900 0.174 0.000 1.158 101 G CA 1.300 46.461 45.100 0.102 0.000 0.771 101 G HN 0.779 nan 8.290 nan 0.000 0.545 102 A N 0.389 123.341 122.820 0.220 0.000 2.014 102 A HA 0.266 4.586 4.320 -0.000 0.000 0.218 102 A C 1.663 179.325 177.584 0.130 0.000 1.163 102 A CA 1.433 53.555 52.037 0.142 0.000 0.652 102 A CB -1.026 18.133 19.000 0.264 0.000 0.808 102 A HN 0.691 nan 8.150 nan 0.000 0.449 114 D N 0.936 121.310 120.400 -0.044 0.000 2.493 114 D HA 0.384 5.024 4.640 -0.000 0.000 0.240 114 D C 1.285 177.575 176.300 -0.016 0.000 1.142 114 D CA 2.005 55.992 54.000 -0.022 0.000 0.872 114 D CB 1.301 42.093 40.800 -0.013 0.000 1.173 114 D HN 0.539 nan 8.370 nan 0.000 0.467 115 G N 0.999 109.797 108.800 -0.004 0.000 2.258 115 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.233 115 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.233 115 G C 0.249 175.163 174.900 0.024 0.000 1.006 115 G CA 0.047 45.153 45.100 0.009 0.000 0.620 115 G HN 0.531 nan 8.290 nan 0.000 0.511 116 V N 2.010 121.933 119.914 0.014 0.000 2.432 116 V HA 0.392 4.512 4.120 -0.000 0.000 0.275 116 V C 1.287 177.442 176.094 0.101 0.000 1.043 116 V CA 0.348 62.685 62.300 0.062 0.000 0.925 116 V CB 1.463 33.273 31.823 -0.023 0.000 0.985 116 V HN 0.459 nan 8.190 nan 0.000 0.466 117 Q N 2.570 122.445 119.800 0.125 0.000 2.107 117 Q HA 0.138 4.478 4.340 -0.000 0.000 0.195 117 Q C 0.609 176.650 176.000 0.068 0.000 0.964 117 Q CA 1.150 57.004 55.803 0.084 0.000 0.833 117 Q CB 0.611 29.392 28.738 0.072 0.000 0.910 117 Q HN 0.932 nan 8.270 nan 0.000 0.465 118 S N -1.614 114.182 115.700 0.161 0.000 2.636 118 S HA 0.552 5.022 4.470 -0.000 0.000 0.266 118 S C -2.100 172.711 174.600 0.352 0.000 1.147 118 S CA -1.118 57.102 58.200 0.034 0.000 0.815 118 S CB 0.578 63.780 63.200 0.004 0.000 1.119 118 S HN 0.409 nan 8.310 nan 0.000 0.470 119 W N -0.606 120.799 121.300 0.176 0.000 3.167 119 W HA 0.854 5.513 4.660 -0.000 0.000 0.324 119 W C -1.784 174.852 176.519 0.195 0.000 1.230 119 W CA -1.159 56.242 57.345 0.093 0.000 1.184 119 W CB 0.364 29.897 29.460 0.122 0.000 1.414 119 W HN 1.094 nan 8.180 nan 0.000 0.551 120 Y N -0.850 119.580 120.300 0.216 0.000 2.620 120 Y HA 0.597 5.147 4.550 -0.000 0.000 0.331 120 Y C -1.435 174.516 175.900 0.084 0.000 1.173 120 Y CA -2.155 56.008 58.100 0.104 0.000 1.076 120 Y CB 0.231 38.703 38.460 0.022 0.000 1.336 120 Y HN 0.439 nan 8.280 nan 0.000 0.459 121 V N 2.299 122.357 119.914 0.240 0.000 2.572 121 V HA 0.157 4.277 4.120 -0.000 0.000 0.291 121 V C -0.528 175.691 176.094 0.207 0.000 1.039 121 V CA 0.562 62.943 62.300 0.136 0.000 1.055 121 V CB 0.937 32.827 31.823 0.113 0.000 0.969 121 V HN 0.765 nan 8.190 nan 0.000 0.482 122 D N 6.096 126.552 120.400 0.094 0.000 2.404 122 D HA 0.409 5.049 4.640 -0.000 0.000 0.267 122 D C -1.759 174.504 176.300 -0.062 0.000 1.194 122 D CA -1.854 52.195 54.000 0.082 0.000 0.910 122 D CB 1.930 42.772 40.800 0.070 0.000 1.090 122 D HN 0.173 nan 8.370 nan 0.000 0.511 123 P HA -0.183 nan 4.420 nan 0.000 0.216 123 P C 1.315 178.333 177.300 -0.471 0.000 1.153 123 P CA 0.924 63.951 63.100 -0.121 0.000 0.858 123 P CB 0.226 31.970 31.700 0.072 0.000 0.789 124 R N 0.262 120.176 120.500 -0.976 0.000 2.159 124 R HA -0.103 4.236 4.340 -0.000 0.000 0.237 124 R C 1.548 177.593 176.300 -0.426 0.000 1.131 124 R CA 1.929 57.293 56.100 -1.228 0.000 0.982 124 R CB -0.402 29.245 30.300 -1.088 0.000 0.868 124 R HN 0.264 nan 8.270 nan 0.000 0.453 125 S N -1.217 114.340 115.700 -0.239 0.000 2.650 125 S HA 0.069 4.539 4.470 -0.000 0.000 0.240 125 S C 0.127 174.710 174.600 -0.028 0.000 1.007 125 S CA -0.185 57.959 58.200 -0.094 0.000 0.984 125 S CB -0.086 63.070 63.200 -0.073 0.000 0.910 125 S HN 0.512 nan 8.310 nan 0.000 0.509 126 N N 1.213 119.902 118.700 -0.019 0.000 2.705 126 N HA -0.227 4.513 4.740 -0.000 0.000 0.255 126 N C -0.224 175.337 175.510 0.085 0.000 1.008 126 N CA 0.691 53.778 53.050 0.062 0.000 0.742 126 N CB -1.259 37.290 38.487 0.102 0.000 0.906 126 N HN 0.887 nan 8.380 nan 0.000 0.541 127 A N -0.562 122.266 122.820 0.013 0.000 2.586 127 A HA 0.564 4.884 4.320 -0.000 0.000 0.290 127 A C -0.724 176.818 177.584 -0.070 0.000 1.086 127 A CA -0.485 51.538 52.037 -0.024 0.000 0.665 127 A CB 1.558 20.542 19.000 -0.026 0.000 1.279 127 A HN 0.086 nan 8.150 nan 0.000 0.423 128 V N 1.253 121.106 119.914 -0.102 0.000 2.406 128 V HA 0.399 4.519 4.120 -0.000 0.000 0.272 128 V C -0.002 175.985 176.094 -0.177 0.000 1.043 128 V CA -0.369 61.863 62.300 -0.114 0.000 0.915 128 V CB 1.120 32.889 31.823 -0.091 0.000 0.988 128 V HN 0.623 nan 8.190 nan 0.000 0.466 129 V N 6.155 125.864 119.914 -0.343 0.000 2.509 129 V HA 0.368 4.488 4.120 -0.000 0.000 0.284 129 V C 0.018 175.947 176.094 -0.275 0.000 1.047 129 V CA -0.347 61.711 62.300 -0.403 0.000 0.952 129 V CB 1.839 33.226 31.823 -0.726 0.000 0.988 129 V HN 0.595 nan 8.190 nan 0.000 0.469 130 V N 5.790 125.648 119.914 -0.092 0.000 2.376 130 V HA 0.365 4.485 4.120 -0.000 0.000 0.287 130 V C 0.048 176.191 176.094 0.082 0.000 1.015 130 V CA -0.914 61.438 62.300 0.087 0.000 0.834 130 V CB 1.417 33.301 31.823 0.102 0.000 1.001 130 V HN 0.797 nan 8.190 nan 0.000 0.428 131 K N 3.719 124.198 120.400 0.130 0.000 2.201 131 K HA 0.712 5.032 4.320 -0.000 0.000 0.278 131 K C -0.465 176.210 176.600 0.124 0.000 1.027 131 K CA -0.398 55.956 56.287 0.112 0.000 0.909 131 K CB 1.990 34.571 32.500 0.134 0.000 1.062 131 K HN 0.604 nan 8.250 nan 0.000 0.465 132 V N -1.074 118.891 119.914 0.086 0.000 3.001 132 V HA 0.396 4.516 4.120 -0.000 0.000 0.314 132 V C -0.435 175.689 176.094 0.051 0.000 1.099 132 V CA -1.254 61.089 62.300 0.073 0.000 0.989 132 V CB 1.836 33.698 31.823 0.064 0.000 1.040 132 V HN 0.555 nan 8.190 nan 0.000 0.434 133 D N 1.513 121.938 120.400 0.041 0.000 2.378 133 D HA 0.133 4.773 4.640 -0.000 0.000 0.238 133 D C -0.188 176.127 176.300 0.025 0.000 1.180 133 D CA 0.382 54.400 54.000 0.029 0.000 0.895 133 D CB 0.380 41.193 40.800 0.022 0.000 1.192 133 D HN 0.693 nan 8.370 nan 0.000 0.438 134 D N -0.218 120.195 120.400 0.021 0.000 2.450 134 D HA 0.281 4.921 4.640 -0.000 0.000 0.247 134 D C 1.436 177.745 176.300 0.015 0.000 1.162 134 D CA 0.857 54.867 54.000 0.018 0.000 0.879 134 D CB 0.823 41.632 40.800 0.015 0.000 1.163 134 D HN 0.587 nan 8.370 nan 0.000 0.472 135 G N 2.080 110.889 108.800 0.015 0.000 2.176 135 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.253 135 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.253 135 G C 0.683 175.591 174.900 0.014 0.000 0.979 135 G CA 0.343 45.450 45.100 0.012 0.000 0.641 135 G HN 0.739 nan 8.290 nan 0.000 0.530 136 A N -0.156 122.674 122.820 0.018 0.000 2.610 136 A HA 0.655 4.975 4.320 -0.000 0.000 0.286 136 A C 1.754 179.353 177.584 0.026 0.000 1.306 136 A CA 1.539 53.588 52.037 0.020 0.000 0.942 136 A CB -0.188 18.825 19.000 0.022 0.000 1.112 136 A HN 0.446 nan 8.150 nan 0.000 0.527 137 T N 0.500 115.067 114.554 0.022 0.000 2.720 137 T HA -0.146 4.203 4.350 -0.000 0.000 0.268 137 T C 1.418 176.131 174.700 0.022 0.000 1.037 137 T CA 1.996 64.110 62.100 0.022 0.000 1.144 137 T CB -0.250 68.627 68.868 0.015 0.000 0.864 137 T HN 0.482 nan 8.240 nan 0.000 0.444 138 D N 1.012 121.422 120.400 0.017 0.000 2.178 138 D HA 0.011 4.651 4.640 -0.000 0.000 0.201 138 D C 2.276 178.590 176.300 0.024 0.000 0.980 138 D CA 1.045 55.054 54.000 0.015 0.000 0.842 138 D CB -0.382 40.424 40.800 0.010 0.000 0.948 138 D HN 0.412 nan 8.370 nan 0.000 0.472 139 A N 0.590 123.427 122.820 0.028 0.000 1.933 139 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 139 A C 2.356 179.982 177.584 0.071 0.000 1.175 139 A CA 1.964 54.022 52.037 0.034 0.000 0.628 139 A CB -0.937 18.075 19.000 0.020 0.000 0.814 139 A HN 0.303 nan 8.150 nan 0.000 0.444 140 G N -0.590 108.256 108.800 0.076 0.000 2.402 140 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.216 140 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.216 140 G C 1.497 176.445 174.900 0.080 0.000 1.162 140 G CA 1.153 46.326 45.100 0.122 0.000 0.777 140 G HN 0.298 nan 8.290 nan 0.000 0.539 141 V N 1.474 121.407 119.914 0.031 0.000 2.295 141 V HA -0.170 3.950 4.120 -0.000 0.000 0.246 141 V C 2.589 178.678 176.094 -0.008 0.000 1.049 141 V CA 2.224 64.521 62.300 -0.006 0.000 1.024 141 V CB -0.446 31.373 31.823 -0.008 0.000 0.648 141 V HN 0.254 nan 8.190 nan 0.000 0.447 142 D N -0.444 119.970 120.400 0.025 0.000 2.123 142 D HA -0.179 4.461 4.640 -0.000 0.000 0.196 142 D C 1.857 178.190 176.300 0.056 0.000 0.992 142 D CA 1.259 55.275 54.000 0.028 0.000 0.833 142 D CB -0.364 40.458 40.800 0.037 0.000 0.954 142 D HN 0.438 nan 8.370 nan 0.000 0.455 143 F N 1.482 121.373 119.950 -0.098 0.000 2.102 143 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 143 F C 2.106 177.800 175.800 -0.177 0.000 1.105 143 F CA 0.920 58.830 58.000 -0.150 0.000 1.239 143 F CB -0.645 38.242 39.000 -0.188 0.000 0.991 143 F HN -0.189 nan 8.300 nan 0.000 0.474 144 V N 0.678 120.350 119.914 -0.403 0.000 2.358 144 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 144 V C 2.806 178.711 176.094 -0.316 0.000 1.047 144 V CA 1.802 63.798 62.300 -0.506 0.000 1.035 144 V CB -1.632 30.000 31.823 -0.318 0.000 0.658 144 V HN 0.479 nan 8.190 nan 0.000 0.452 145 A N -0.065 122.646 122.820 -0.183 0.000 1.898 145 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 145 A C 2.343 179.858 177.584 -0.116 0.000 1.181 145 A CA 2.186 54.148 52.037 -0.126 0.000 0.620 145 A CB -0.828 18.126 19.000 -0.076 0.000 0.819 145 A HN 0.657 nan 8.150 nan 0.000 0.442 146 L N -1.454 119.709 121.223 -0.100 0.000 2.201 146 L HA -0.014 4.326 4.340 -0.000 0.000 0.212 146 L C 2.605 179.416 176.870 -0.099 0.000 1.105 146 L CA 2.704 57.505 54.840 -0.066 0.000 0.775 146 L CB -1.836 40.217 42.059 -0.009 0.000 0.913 146 L HN 0.445 nan 8.230 nan 0.000 0.440 147 S N -0.757 114.826 115.700 -0.195 0.000 2.522 147 S HA 0.299 4.769 4.470 -0.000 0.000 0.227 147 S C 1.828 176.324 174.600 -0.174 0.000 0.986 147 S CA 0.855 58.921 58.200 -0.224 0.000 0.929 147 S CB -0.318 62.615 63.200 -0.445 0.000 0.769 147 S HN 1.691 nan 8.310 nan 0.000 0.529 148 G N 1.204 109.910 108.800 -0.156 0.000 2.162 148 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.260 148 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.260 148 G C 0.175 174.994 174.900 -0.134 0.000 0.976 148 G CA 0.094 45.123 45.100 -0.119 0.000 0.655 148 G HN 0.857 nan 8.290 nan 0.000 0.533 149 A N -0.097 122.612 122.820 -0.186 0.000 2.386 149 A HA 0.509 4.829 4.320 -0.000 0.000 0.248 149 A C 0.505 177.990 177.584 -0.166 0.000 1.082 149 A CA 0.480 52.403 52.037 -0.189 0.000 0.789 149 A CB 0.380 19.228 19.000 -0.254 0.000 1.025 149 A HN 0.475 nan 8.150 nan 0.000 0.490 150 D N 1.537 121.841 120.400 -0.160 0.000 2.342 150 D HA 0.089 4.728 4.640 -0.000 0.000 0.260 150 D C 1.605 177.809 176.300 -0.160 0.000 1.278 150 D CA 0.853 54.766 54.000 -0.145 0.000 0.910 150 D CB 0.484 41.187 40.800 -0.160 0.000 1.079 150 D HN 0.502 nan 8.370 nan 0.000 0.496 151 S N 3.074 118.699 115.700 -0.124 0.000 2.440 151 S HA -0.230 4.240 4.470 -0.000 0.000 0.240 151 S C 1.893 176.439 174.600 -0.090 0.000 1.014 151 S CA 0.872 59.005 58.200 -0.111 0.000 0.980 151 S CB -0.209 62.942 63.200 -0.082 0.000 0.775 151 S HN 0.466 nan 8.310 nan 0.000 0.499 152 A N 1.024 123.801 122.820 -0.073 0.000 2.066 152 A HA 0.051 4.370 4.320 -0.000 0.000 0.218 152 A C 2.121 179.666 177.584 -0.065 0.000 1.157 152 A CA 0.956 52.990 52.037 -0.006 0.000 0.670 152 A CB -0.412 18.643 19.000 0.093 0.000 0.804 152 A HN 0.700 nan 8.150 nan 0.000 0.453 153 Q N -0.673 118.962 119.800 -0.275 0.000 2.319 153 Q HA 0.241 4.581 4.340 -0.000 0.000 0.202 153 Q C -0.802 175.066 176.000 -0.219 0.000 0.896 153 Q CA -0.082 55.464 55.803 -0.429 0.000 0.942 153 Q CB 0.827 29.160 28.738 -0.675 0.000 1.083 153 Q HN 0.392 nan 8.270 nan 0.000 0.510 154 V N 0.894 120.715 119.914 -0.156 0.000 2.604 154 V HA 0.433 4.552 4.120 -0.000 0.000 0.305 154 V C -0.545 175.495 176.094 -0.090 0.000 1.043 154 V CA -0.897 61.323 62.300 -0.133 0.000 0.888 154 V CB 2.131 33.855 31.823 -0.163 0.000 0.995 154 V HN 0.068 nan 8.190 nan 0.000 0.429 155 R N 3.849 124.297 120.500 -0.087 0.000 2.409 155 R HA 0.639 4.979 4.340 -0.000 0.000 0.313 155 R C -1.322 174.942 176.300 -0.060 0.000 0.953 155 R CA -0.561 55.502 56.100 -0.062 0.000 0.849 155 R CB 1.196 31.463 30.300 -0.055 0.000 1.171 155 R HN 0.724 nan 8.270 nan 0.000 0.458 156 I N 3.300 123.848 120.570 -0.037 0.000 2.395 156 I HA 0.190 4.360 4.170 -0.000 0.000 0.289 156 I C 0.080 176.193 176.117 -0.006 0.000 1.023 156 I CA 0.071 61.363 61.300 -0.014 0.000 1.350 156 I CB 1.404 39.402 38.000 -0.002 0.000 1.409 156 I HN 0.590 nan 8.210 nan 0.000 0.507 157 E N 5.774 125.977 120.200 0.004 0.000 2.224 157 E HA 0.352 4.702 4.350 -0.000 0.000 0.265 157 E C -0.801 175.816 176.600 0.029 0.000 0.878 157 E CA -0.742 55.665 56.400 0.012 0.000 0.759 157 E CB 1.458 31.162 29.700 0.007 0.000 1.164 157 E HN 0.645 nan 8.360 nan 0.000 0.414 158 S N 2.984 118.700 115.700 0.025 0.000 2.564 158 S HA 0.314 4.784 4.470 -0.000 0.000 0.278 158 S C -0.103 174.517 174.600 0.033 0.000 1.333 158 S CA -0.603 57.614 58.200 0.029 0.000 1.048 158 S CB 1.438 64.651 63.200 0.022 0.000 0.900 158 S HN 0.339 nan 8.310 nan 0.000 0.505 159 S N 3.124 118.846 115.700 0.037 0.000 2.557 159 S HA 0.665 5.135 4.470 -0.000 0.000 0.291 159 S C -2.972 171.646 174.600 0.030 0.000 1.116 159 S CA -1.551 56.672 58.200 0.038 0.000 0.992 159 S CB 1.009 64.240 63.200 0.052 0.000 1.028 159 S HN 0.602 nan 8.310 nan 0.000 0.484 160 P HA 0.464 nan 4.420 nan 0.000 0.273 160 P C 0.809 178.119 177.300 0.017 0.000 1.250 160 P CA 0.794 63.905 63.100 0.018 0.000 0.793 160 P CB 0.085 31.794 31.700 0.015 0.000 1.011 161 G N 0.042 108.849 108.800 0.013 0.000 2.645 161 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.246 161 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.246 161 G C -1.199 173.708 174.900 0.011 0.000 1.322 161 G CA -0.396 44.710 45.100 0.010 0.000 0.898 161 G HN 0.650 nan 8.290 nan 0.000 0.573 162 K N -0.832 119.573 120.400 0.007 0.000 2.498 162 K HA 0.591 4.911 4.320 -0.000 0.000 0.254 162 K C -0.036 176.565 176.600 0.002 0.000 0.933 162 K CA -0.846 55.445 56.287 0.007 0.000 0.806 162 K CB 2.579 35.081 32.500 0.004 0.000 1.301 162 K HN 0.462 nan 8.250 nan 0.000 0.432 163 L N 0.000 121.223 121.223 0.000 0.000 2.949 163 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 163 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 163 L CB 0.000 42.050 42.059 -0.014 0.000 0.961 163 L HN 0.000 nan 8.230 nan 0.000 0.502