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 3jr6_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLXXXXXXX XXXXXXAAKS DATA SEQUENCE ELDKAIGRNT NGVITKDEAE KLFNQDVDAA VRGILRNAKL KPVYDSLDAV DATA SEQUENCE RRAALINMVF QMGETGVAGF TNSLRMLQQK RWDEAAVNLA KSRWYNQTPN DATA SEQUENCE RAKRVITTFR TGTWDAYKN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.775 176.300 -0.876 0.000 1.140 1 M CA 0.000 54.896 55.300 -0.674 0.000 0.988 1 M CB 0.000 32.042 32.600 -0.930 0.000 1.302 2 N N -0.741 117.324 118.700 -1.060 0.000 3.127 2 N HA 0.367 5.107 4.740 -0.000 0.000 0.239 2 N C -0.157 175.010 175.510 -0.572 0.000 1.407 2 N CA -0.651 51.958 53.050 -0.735 0.000 0.891 2 N CB 0.363 38.713 38.487 -0.228 0.000 1.447 2 N HN 0.637 nan 8.380 nan 0.000 0.507 3 I N -0.684 119.833 120.570 -0.089 0.000 2.091 3 I HA -0.322 3.847 4.170 -0.000 0.000 0.240 3 I C 2.016 178.113 176.117 -0.034 0.000 1.046 3 I CA 1.974 63.350 61.300 0.126 0.000 1.306 3 I CB -0.453 37.771 38.000 0.373 0.000 1.018 3 I HN 0.518 nan 8.210 nan 0.000 0.404 4 F N 2.318 122.204 119.950 -0.106 0.000 2.045 4 F HA -0.325 4.202 4.527 -0.000 0.000 0.297 4 F C 2.575 178.070 175.800 -0.509 0.000 1.114 4 F CA 2.154 59.874 58.000 -0.467 0.000 1.207 4 F CB -0.505 38.360 39.000 -0.224 0.000 0.964 4 F HN 0.064 nan 8.300 nan 0.000 0.486 5 E N 0.261 120.138 120.200 -0.538 0.000 2.171 5 E HA -0.290 4.060 4.350 -0.000 0.000 0.197 5 E C 2.319 178.617 176.600 -0.503 0.000 0.997 5 E CA 1.602 57.659 56.400 -0.571 0.000 0.810 5 E CB -0.800 28.670 29.700 -0.384 0.000 0.738 5 E HN 0.652 nan 8.360 nan 0.000 0.467 6 M N -0.017 119.294 119.600 -0.481 0.000 2.067 6 M HA -0.161 4.319 4.480 -0.000 0.000 0.260 6 M C 1.796 177.934 176.300 -0.272 0.000 1.069 6 M CA 1.402 56.449 55.300 -0.422 0.000 1.117 6 M CB 0.037 32.414 32.600 -0.372 0.000 1.334 6 M HN 0.049 nan 8.290 nan 0.000 0.407 7 L N 0.001 120.999 121.223 -0.376 0.000 2.156 7 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 7 L C 2.465 179.106 176.870 -0.382 0.000 1.095 7 L CA 1.426 56.068 54.840 -0.330 0.000 0.770 7 L CB -1.438 40.353 42.059 -0.447 0.000 0.914 7 L HN 0.481 nan 8.230 nan 0.000 0.439 8 R N -0.086 120.045 120.500 -0.615 0.000 2.211 8 R HA -0.162 4.177 4.340 -0.000 0.000 0.240 8 R C 2.085 178.209 176.300 -0.294 0.000 1.144 8 R CA 1.152 56.916 56.100 -0.561 0.000 0.992 8 R CB 0.075 29.906 30.300 -0.781 0.000 0.869 8 R HN 0.341 nan 8.270 nan 0.000 0.462 9 I N -0.452 119.993 120.570 -0.208 0.000 2.499 9 I HA -0.152 4.018 4.170 -0.000 0.000 0.243 9 I C 1.412 177.520 176.117 -0.014 0.000 1.085 9 I CA 0.719 61.981 61.300 -0.064 0.000 1.422 9 I CB -0.170 37.873 38.000 0.072 0.000 1.165 9 I HN 0.116 nan 8.210 nan 0.000 0.440 10 D N 0.552 120.972 120.400 0.033 0.000 2.149 10 D HA -0.169 4.471 4.640 -0.000 0.000 0.201 10 D C 1.792 178.108 176.300 0.026 0.000 0.972 10 D CA 1.282 55.319 54.000 0.062 0.000 0.835 10 D CB 0.115 40.996 40.800 0.136 0.000 0.966 10 D HN 0.260 nan 8.370 nan 0.000 0.476 11 E N 0.105 120.294 120.200 -0.019 0.000 2.057 11 E HA 0.269 4.619 4.350 -0.000 0.000 0.191 11 E C 0.412 176.998 176.600 -0.023 0.000 0.959 11 E CA 0.839 57.238 56.400 -0.003 0.000 0.828 11 E CB 0.429 30.120 29.700 -0.015 0.000 0.800 11 E HN 0.241 nan 8.360 nan 0.000 0.460 12 G N 0.157 108.904 108.800 -0.088 0.000 3.014 12 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.683 12 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.683 12 G C -1.527 173.325 174.900 -0.079 0.000 1.271 12 G CA -0.380 44.671 45.100 -0.082 0.000 0.843 12 G HN 0.251 nan 8.290 nan 0.000 0.612 13 L N 1.638 122.799 121.223 -0.104 0.000 2.276 13 L HA 0.912 5.251 4.340 -0.000 0.000 0.286 13 L C 0.425 177.270 176.870 -0.042 0.000 1.061 13 L CA -0.826 53.974 54.840 -0.066 0.000 0.807 13 L CB 1.147 43.154 42.059 -0.087 0.000 1.177 13 L HN 0.698 nan 8.230 nan 0.000 0.429 14 R N 4.482 124.974 120.500 -0.012 0.000 2.358 14 R HA 0.401 4.741 4.340 -0.000 0.000 0.309 14 R C -0.405 175.880 176.300 -0.026 0.000 1.026 14 R CA -0.203 55.848 56.100 -0.081 0.000 0.909 14 R CB 0.451 30.657 30.300 -0.155 0.000 1.153 14 R HN 0.854 nan 8.270 nan 0.000 0.515 15 L N 3.333 124.539 121.223 -0.030 0.000 2.627 15 L HA 0.186 4.525 4.340 -0.000 0.000 0.233 15 L C -0.089 176.786 176.870 0.009 0.000 1.144 15 L CA 0.572 55.416 54.840 0.007 0.000 0.892 15 L CB -0.294 41.768 42.059 0.005 0.000 1.039 15 L HN 0.386 nan 8.230 nan 0.000 0.442 16 K N 0.415 120.807 120.400 -0.013 0.000 2.482 16 K HA 0.477 4.797 4.320 -0.000 0.000 0.251 16 K C -0.275 176.360 176.600 0.058 0.000 0.936 16 K CA -0.812 55.483 56.287 0.015 0.000 0.791 16 K CB 2.440 34.933 32.500 -0.012 0.000 1.213 16 K HN -0.144 nan 8.250 nan 0.000 0.428 17 I N 2.028 122.684 120.570 0.144 0.000 3.515 17 I HA -0.174 3.996 4.170 -0.000 0.000 0.276 17 I C -0.030 176.365 176.117 0.462 0.000 1.311 17 I CA 0.660 62.137 61.300 0.296 0.000 1.319 17 I CB -0.504 37.605 38.000 0.182 0.000 1.346 17 I HN 0.758 nan 8.210 nan 0.000 0.617 18 Y N -0.453 119.973 120.300 0.211 0.000 2.916 18 Y HA 0.387 4.936 4.550 -0.000 0.000 0.397 18 Y C -1.698 174.325 175.900 0.205 0.000 1.135 18 Y CA -2.429 55.793 58.100 0.204 0.000 1.299 18 Y CB -0.187 38.340 38.460 0.111 0.000 1.515 18 Y HN 0.334 nan 8.280 nan 0.000 0.502 19 K N 2.276 122.677 120.400 0.001 0.000 2.276 19 K HA 0.392 4.712 4.320 -0.000 0.000 0.283 19 K C -0.477 175.861 176.600 -0.436 0.000 1.044 19 K CA -0.075 56.024 56.287 -0.314 0.000 0.944 19 K CB 0.347 32.694 32.500 -0.256 0.000 1.012 19 K HN 0.703 nan 8.250 nan 0.000 0.472 20 D N -0.031 120.107 120.400 -0.436 0.000 2.398 20 D HA -0.032 4.608 4.640 -0.000 0.000 0.247 20 D C 1.015 177.211 176.300 -0.173 0.000 1.227 20 D CA -0.439 53.361 54.000 -0.334 0.000 0.980 20 D CB 0.331 41.001 40.800 -0.215 0.000 1.106 20 D HN 0.552 nan 8.370 nan 0.000 0.493 21 T N -2.443 112.058 114.554 -0.089 0.000 2.869 21 T HA -0.222 4.128 4.350 -0.000 0.000 0.270 21 T C 0.888 175.559 174.700 -0.049 0.000 1.082 21 T CA 1.216 63.293 62.100 -0.039 0.000 1.123 21 T CB -0.382 68.488 68.868 0.003 0.000 0.856 21 T HN 0.535 nan 8.240 nan 0.000 0.499 22 E N 0.173 120.341 120.200 -0.054 0.000 2.501 22 E HA 0.341 4.691 4.350 -0.000 0.000 0.200 22 E C 1.556 178.051 176.600 -0.175 0.000 1.016 22 E CA 0.297 56.672 56.400 -0.042 0.000 0.921 22 E CB 0.485 30.226 29.700 0.068 0.000 1.034 22 E HN 0.684 nan 8.360 nan 0.000 0.468 23 G N 1.199 109.844 108.800 -0.258 0.000 2.454 23 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.225 23 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.225 23 G C 0.111 174.641 174.900 -0.616 0.000 1.138 23 G CA -0.037 44.788 45.100 -0.458 0.000 0.667 23 G HN 0.249 nan 8.290 nan 0.000 0.512 24 Y N 1.011 121.134 120.300 -0.294 0.000 2.379 24 Y HA 0.533 5.083 4.550 -0.000 0.000 0.337 24 Y C 1.064 176.709 175.900 -0.426 0.000 1.238 24 Y CA -0.549 57.330 58.100 -0.368 0.000 1.405 24 Y CB 0.126 38.474 38.460 -0.186 0.000 1.310 24 Y HN 0.256 nan 8.280 nan 0.000 0.569 25 Y N 0.673 121.017 120.300 0.073 0.000 2.511 25 Y HA 0.258 4.808 4.550 -0.000 0.000 0.332 25 Y C 0.666 176.540 175.900 -0.044 0.000 1.177 25 Y CA -0.037 58.056 58.100 -0.013 0.000 1.422 25 Y CB 0.186 38.670 38.460 0.041 0.000 1.271 25 Y HN 0.502 nan 8.280 nan 0.000 0.550 26 T N 3.896 118.475 114.554 0.041 0.000 2.838 26 T HA 0.777 5.127 4.350 -0.000 0.000 0.292 26 T C -1.092 173.811 174.700 0.338 0.000 1.113 26 T CA -0.740 61.407 62.100 0.077 0.000 1.008 26 T CB 2.199 71.017 68.868 -0.083 0.000 1.259 26 T HN 0.605 nan 8.240 nan 0.000 0.520 27 I N -1.169 119.626 120.570 0.374 0.000 3.078 27 I HA 0.502 4.672 4.170 -0.000 0.000 0.310 27 I C 0.201 176.512 176.117 0.322 0.000 1.483 27 I CA 0.245 61.774 61.300 0.382 0.000 0.929 27 I CB 1.138 39.315 38.000 0.295 0.000 1.320 27 I HN 1.026 nan 8.210 nan 0.000 0.552 28 G N 2.501 111.445 108.800 0.240 0.000 2.591 28 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.278 28 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.278 28 G C -0.054 174.982 174.900 0.226 0.000 1.293 28 G CA 0.200 45.433 45.100 0.222 0.000 0.930 28 G HN 0.817 nan 8.290 nan 0.000 0.562 29 I N 2.503 123.216 120.570 0.239 0.000 2.270 29 I HA 0.348 4.517 4.170 -0.000 0.000 0.294 29 I C 1.735 178.010 176.117 0.262 0.000 1.164 29 I CA 1.193 62.588 61.300 0.158 0.000 1.680 29 I CB -0.940 37.032 38.000 -0.047 0.000 1.494 29 I HN 1.632 nan 8.210 nan 0.000 0.767 30 G N 2.966 111.926 108.800 0.267 0.000 2.199 30 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.254 30 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.254 30 G C 0.474 175.547 174.900 0.288 0.000 0.982 30 G CA 0.010 45.273 45.100 0.271 0.000 0.632 30 G HN 0.714 nan 8.290 nan 0.000 0.529 31 H N 1.504 120.708 119.070 0.225 0.000 3.524 31 H HA 0.409 4.965 4.556 -0.000 0.000 0.242 31 H C 1.165 176.585 175.328 0.152 0.000 1.328 31 H CA 0.202 56.361 56.048 0.185 0.000 1.534 31 H CB -0.677 29.189 29.762 0.173 0.000 1.689 31 H HN 0.671 nan 8.280 nan 0.000 0.537 32 L N 2.771 123.920 121.223 -0.125 0.000 2.436 32 L HA 0.394 4.733 4.340 -0.000 0.000 0.265 32 L C -0.584 176.138 176.870 -0.247 0.000 1.168 32 L CA -0.442 54.326 54.840 -0.121 0.000 0.815 32 L CB 0.628 42.660 42.059 -0.044 0.000 1.109 32 L HN 0.382 nan 8.230 nan 0.000 0.462 48 A N 0.476 123.247 122.820 -0.080 0.000 1.978 48 A HA -0.101 4.219 4.320 -0.000 0.000 0.220 48 A C 1.910 179.455 177.584 -0.066 0.000 1.170 48 A CA 2.154 54.138 52.037 -0.089 0.000 0.636 48 A CB -0.493 18.301 19.000 -0.343 0.000 0.810 48 A HN 0.550 nan 8.150 nan 0.000 0.448 49 K N -0.748 119.601 120.400 -0.084 0.000 2.098 49 K HA 0.045 4.365 4.320 -0.000 0.000 0.203 49 K C 2.176 178.769 176.600 -0.012 0.000 1.051 49 K CA 1.070 57.332 56.287 -0.042 0.000 0.957 49 K CB -0.124 32.345 32.500 -0.051 0.000 0.738 49 K HN 0.338 nan 8.250 nan 0.000 0.447 50 S N 1.387 117.078 115.700 -0.015 0.000 2.442 50 S HA -0.178 4.292 4.470 -0.000 0.000 0.236 50 S C 1.819 176.425 174.600 0.011 0.000 1.007 50 S CA 1.258 59.457 58.200 -0.002 0.000 0.965 50 S CB -0.081 63.117 63.200 -0.003 0.000 0.773 50 S HN 0.359 nan 8.310 nan 0.000 0.504 51 E N 0.670 120.880 120.200 0.017 0.000 2.030 51 E HA -0.045 4.305 4.350 -0.000 0.000 0.189 51 E C 2.101 178.732 176.600 0.052 0.000 0.974 51 E CA 0.523 56.943 56.400 0.033 0.000 0.807 51 E CB -0.212 29.510 29.700 0.036 0.000 0.771 51 E HN 0.324 nan 8.360 nan 0.000 0.451 52 L N 1.800 123.058 121.223 0.058 0.000 1.970 52 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 52 L C 1.971 178.870 176.870 0.048 0.000 1.071 52 L CA 2.287 57.174 54.840 0.079 0.000 0.751 52 L CB -0.543 41.560 42.059 0.074 0.000 0.889 52 L HN 0.178 nan 8.230 nan 0.000 0.432 53 D N -0.218 120.199 120.400 0.028 0.000 2.126 53 D HA -0.285 4.355 4.640 -0.000 0.000 0.190 53 D C 2.157 178.467 176.300 0.016 0.000 1.001 53 D CA 2.072 56.082 54.000 0.016 0.000 0.841 53 D CB -0.166 40.638 40.800 0.007 0.000 0.949 53 D HN 0.574 nan 8.370 nan 0.000 0.446 54 K N 0.401 120.811 120.400 0.018 0.000 2.057 54 K HA 0.014 4.334 4.320 -0.000 0.000 0.206 54 K C 2.115 178.726 176.600 0.018 0.000 1.050 54 K CA 1.474 57.770 56.287 0.015 0.000 0.935 54 K CB -0.248 32.261 32.500 0.015 0.000 0.715 54 K HN 0.013 nan 8.250 nan 0.000 0.439 55 A N 1.559 124.399 122.820 0.033 0.000 1.940 55 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 55 A C 2.096 179.688 177.584 0.013 0.000 1.176 55 A CA 1.510 53.568 52.037 0.035 0.000 0.631 55 A CB -0.543 18.503 19.000 0.076 0.000 0.814 55 A HN 0.414 nan 8.150 nan 0.000 0.446 56 I N -1.672 118.906 120.570 0.013 0.000 3.226 56 I HA 0.129 4.299 4.170 -0.000 0.000 0.277 56 I C 1.691 177.805 176.117 -0.005 0.000 1.243 56 I CA 0.711 62.010 61.300 -0.002 0.000 1.459 56 I CB -0.071 37.931 38.000 0.004 0.000 1.093 56 I HN 0.465 nan 8.210 nan 0.000 0.453 57 G N 1.659 110.459 108.800 0.000 0.000 2.143 57 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.248 57 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.248 57 G C 0.244 175.142 174.900 -0.003 0.000 0.991 57 G CA -0.075 45.023 45.100 -0.002 0.000 0.689 57 G HN 0.213 nan 8.290 nan 0.000 0.522 58 R N -1.059 119.440 120.500 -0.001 0.000 2.817 58 R HA 0.392 4.732 4.340 -0.000 0.000 0.268 58 R C -0.381 175.918 176.300 -0.000 0.000 1.027 58 R CA -1.030 55.069 56.100 -0.002 0.000 0.928 58 R CB 0.398 30.695 30.300 -0.004 0.000 1.228 58 R HN 0.045 nan 8.270 nan 0.000 0.469 59 N N 0.992 119.691 118.700 -0.001 0.000 2.843 59 N HA 0.010 4.750 4.740 -0.000 0.000 0.284 59 N C -0.421 175.089 175.510 -0.001 0.000 1.274 59 N CA 0.164 53.213 53.050 -0.001 0.000 1.045 59 N CB 0.148 38.634 38.487 -0.002 0.000 1.370 59 N HN 0.434 nan 8.380 nan 0.000 0.525 60 T N -2.101 112.454 114.554 0.002 0.000 2.794 60 T HA 0.276 4.626 4.350 -0.000 0.000 0.304 60 T C 1.079 175.782 174.700 0.005 0.000 0.973 60 T CA -0.705 61.397 62.100 0.004 0.000 0.972 60 T CB 0.752 69.623 68.868 0.006 0.000 0.952 60 T HN -0.041 nan 8.240 nan 0.000 0.509 61 N N 3.922 122.623 118.700 0.001 0.000 2.062 61 N HA 0.025 4.764 4.740 -0.000 0.000 0.191 61 N C 1.865 177.373 175.510 -0.003 0.000 1.042 61 N CA 1.691 54.738 53.050 -0.004 0.000 0.845 61 N CB -0.440 38.042 38.487 -0.008 0.000 1.024 61 N HN 0.812 nan 8.380 nan 0.000 0.424 62 G N -0.198 108.604 108.800 0.003 0.000 2.815 62 G HA2 0.207 4.167 3.960 -0.000 0.000 0.215 62 G HA3 0.207 4.167 3.960 -0.000 0.000 0.215 62 G C -0.014 174.904 174.900 0.029 0.000 1.054 62 G CA -0.106 45.003 45.100 0.016 0.000 0.832 62 G HN 0.058 nan 8.290 nan 0.000 0.557 63 V N 2.519 122.445 119.914 0.019 0.000 2.406 63 V HA 0.442 4.562 4.120 -0.000 0.000 0.272 63 V C 0.071 176.176 176.094 0.019 0.000 1.043 63 V CA -0.357 61.954 62.300 0.018 0.000 0.915 63 V CB 1.138 32.965 31.823 0.008 0.000 0.988 63 V HN 0.137 nan 8.190 nan 0.000 0.466 64 I N 3.551 124.136 120.570 0.025 0.000 3.076 64 I HA 0.556 4.726 4.170 -0.000 0.000 0.313 64 I C 0.571 176.695 176.117 0.013 0.000 1.053 64 I CA -0.543 60.770 61.300 0.020 0.000 1.048 64 I CB 2.284 40.304 38.000 0.033 0.000 1.264 64 I HN 0.654 nan 8.210 nan 0.000 0.498 65 T N -1.622 112.934 114.554 0.004 0.000 2.925 65 T HA 0.283 4.633 4.350 -0.000 0.000 0.285 65 T C 0.663 175.364 174.700 0.002 0.000 1.021 65 T CA -0.876 61.224 62.100 -0.001 0.000 1.042 65 T CB 2.063 70.924 68.868 -0.012 0.000 1.037 65 T HN 0.604 nan 8.240 nan 0.000 0.481 66 K N 0.471 120.878 120.400 0.013 0.000 2.089 66 K HA -0.246 4.074 4.320 -0.000 0.000 0.210 66 K C 1.223 177.811 176.600 -0.021 0.000 1.048 66 K CA 2.094 58.407 56.287 0.042 0.000 0.926 66 K CB -0.280 32.254 32.500 0.055 0.000 0.714 66 K HN 0.616 nan 8.250 nan 0.000 0.448 67 D N 0.465 120.834 120.400 -0.052 0.000 2.097 67 D HA -0.139 4.501 4.640 -0.000 0.000 0.195 67 D C 1.733 177.953 176.300 -0.133 0.000 0.989 67 D CA 1.167 55.102 54.000 -0.108 0.000 0.827 67 D CB -0.097 40.658 40.800 -0.074 0.000 0.966 67 D HN 0.278 nan 8.370 nan 0.000 0.456 68 E N -0.119 120.034 120.200 -0.079 0.000 2.209 68 E HA -0.101 4.248 4.350 -0.000 0.000 0.196 68 E C 1.853 178.404 176.600 -0.082 0.000 0.993 68 E CA 1.094 57.452 56.400 -0.069 0.000 0.819 68 E CB -0.041 29.640 29.700 -0.032 0.000 0.745 68 E HN 0.243 nan 8.360 nan 0.000 0.477 69 A N 0.218 122.997 122.820 -0.068 0.000 2.016 69 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 69 A C 1.931 179.419 177.584 -0.159 0.000 1.162 69 A CA 0.959 52.983 52.037 -0.021 0.000 0.662 69 A CB -0.156 18.905 19.000 0.101 0.000 0.812 69 A HN 0.203 nan 8.150 nan 0.000 0.450 70 E N -0.208 119.702 120.200 -0.485 0.000 2.427 70 E HA -0.092 4.258 4.350 -0.000 0.000 0.196 70 E C 1.381 177.726 176.600 -0.425 0.000 1.028 70 E CA 0.566 56.365 56.400 -1.002 0.000 0.864 70 E CB 0.119 29.107 29.700 -1.187 0.000 0.813 70 E HN 0.422 nan 8.360 nan 0.000 0.514 71 K N 0.032 120.287 120.400 -0.241 0.000 2.168 71 K HA 0.026 4.346 4.320 -0.000 0.000 0.201 71 K C 2.193 178.722 176.600 -0.119 0.000 1.049 71 K CA 0.250 56.448 56.287 -0.148 0.000 0.974 71 K CB -0.126 32.299 32.500 -0.124 0.000 0.792 71 K HN 0.206 nan 8.250 nan 0.000 0.463 72 L N 0.309 121.447 121.223 -0.142 0.000 1.994 72 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 72 L C 2.534 179.354 176.870 -0.082 0.000 1.071 72 L CA 1.270 55.972 54.840 -0.229 0.000 0.745 72 L CB -0.588 41.240 42.059 -0.384 0.000 0.892 72 L HN -0.032 nan 8.230 nan 0.000 0.431 73 F N 1.775 121.669 119.950 -0.095 0.000 2.043 73 F HA -0.328 4.199 4.527 -0.000 0.000 0.297 73 F C 2.498 178.323 175.800 0.042 0.000 1.118 73 F CA 2.028 60.042 58.000 0.023 0.000 1.202 73 F CB -0.477 38.611 39.000 0.148 0.000 0.965 73 F HN 0.140 nan 8.300 nan 0.000 0.482 74 N N 0.432 119.154 118.700 0.037 0.000 2.137 74 N HA -0.232 4.508 4.740 -0.000 0.000 0.190 74 N C 1.805 177.266 175.510 -0.080 0.000 1.017 74 N CA 1.766 54.795 53.050 -0.035 0.000 0.859 74 N CB -0.696 37.799 38.487 0.014 0.000 1.002 74 N HN 0.567 nan 8.380 nan 0.000 0.428 75 Q N 0.050 119.808 119.800 -0.070 0.000 2.226 75 Q HA -0.110 4.229 4.340 -0.000 0.000 0.204 75 Q C 0.838 176.815 176.000 -0.038 0.000 0.975 75 Q CA 1.021 56.795 55.803 -0.050 0.000 0.866 75 Q CB 0.019 28.724 28.738 -0.055 0.000 0.915 75 Q HN 0.355 nan 8.270 nan 0.000 0.440 76 D N -0.557 119.808 120.400 -0.058 0.000 2.194 76 D HA -0.082 4.557 4.640 -0.000 0.000 0.204 76 D C 1.806 178.113 176.300 0.013 0.000 0.964 76 D CA 0.605 54.618 54.000 0.022 0.000 0.846 76 D CB 0.138 41.005 40.800 0.111 0.000 0.962 76 D HN 0.009 nan 8.370 nan 0.000 0.490 77 V N 1.148 121.008 119.914 -0.091 0.000 2.379 77 V HA -0.172 3.948 4.120 -0.000 0.000 0.245 77 V C 1.607 177.683 176.094 -0.029 0.000 1.044 77 V CA 1.488 63.775 62.300 -0.021 0.000 1.036 77 V CB -0.339 31.439 31.823 -0.074 0.000 0.664 77 V HN 0.083 nan 8.190 nan 0.000 0.453 78 D N 0.459 120.839 120.400 -0.032 0.000 2.218 78 D HA -0.091 4.548 4.640 -0.000 0.000 0.204 78 D C 2.132 178.405 176.300 -0.044 0.000 0.976 78 D CA 1.529 55.516 54.000 -0.022 0.000 0.853 78 D CB -0.135 40.657 40.800 -0.014 0.000 0.939 78 D HN 0.463 nan 8.370 nan 0.000 0.481 79 A N 0.810 123.597 122.820 -0.055 0.000 1.874 79 A HA 0.154 4.474 4.320 -0.000 0.000 0.214 79 A C 2.295 179.803 177.584 -0.126 0.000 1.189 79 A CA 1.572 53.566 52.037 -0.072 0.000 0.615 79 A CB -0.682 18.285 19.000 -0.054 0.000 0.830 79 A HN 0.192 nan 8.150 nan 0.000 0.443 80 A N -0.214 122.497 122.820 -0.182 0.000 1.883 80 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 80 A C 2.221 179.658 177.584 -0.246 0.000 1.186 80 A CA 2.035 53.902 52.037 -0.283 0.000 0.624 80 A CB -1.119 17.612 19.000 -0.448 0.000 0.822 80 A HN 0.424 nan 8.150 nan 0.000 0.444 81 V N 0.048 119.843 119.914 -0.199 0.000 2.287 81 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 81 V C 2.533 178.516 176.094 -0.186 0.000 1.053 81 V CA 2.487 64.642 62.300 -0.242 0.000 1.027 81 V CB -0.963 30.799 31.823 -0.102 0.000 0.646 81 V HN 0.704 nan 8.190 nan 0.000 0.447 82 R N 1.175 121.606 120.500 -0.116 0.000 2.256 82 R HA -0.171 4.168 4.340 -0.000 0.000 0.216 82 R C 2.316 178.556 176.300 -0.100 0.000 1.080 82 R CA 2.299 58.350 56.100 -0.082 0.000 0.848 82 R CB -1.534 28.727 30.300 -0.065 0.000 0.794 82 R HN 0.405 nan 8.270 nan 0.000 0.438 83 G N -0.047 108.689 108.800 -0.107 0.000 2.631 83 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.221 83 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.221 83 G C 1.251 176.078 174.900 -0.121 0.000 1.095 83 G CA 1.214 46.251 45.100 -0.105 0.000 0.727 83 G HN 0.372 nan 8.290 nan 0.000 0.587 84 I N 0.264 120.735 120.570 -0.166 0.000 2.500 84 I HA 0.064 4.233 4.170 -0.000 0.000 0.252 84 I C 2.402 178.449 176.117 -0.115 0.000 1.142 84 I CA 0.443 61.635 61.300 -0.181 0.000 1.451 84 I CB -0.014 37.786 38.000 -0.332 0.000 1.093 84 I HN 0.113 nan 8.210 nan 0.000 0.430 85 L N -0.236 120.932 121.223 -0.092 0.000 2.633 85 L HA -0.094 4.246 4.340 -0.000 0.000 0.235 85 L C 2.213 179.069 176.870 -0.025 0.000 1.163 85 L CA 0.646 55.465 54.840 -0.035 0.000 0.859 85 L CB -0.593 41.457 42.059 -0.015 0.000 0.973 85 L HN 0.233 nan 8.230 nan 0.000 0.451 86 R N -0.674 119.803 120.500 -0.039 0.000 2.087 86 R HA 0.039 4.379 4.340 -0.000 0.000 0.213 86 R C 1.018 177.302 176.300 -0.025 0.000 1.137 86 R CA -0.161 55.921 56.100 -0.029 0.000 1.022 86 R CB -0.243 30.036 30.300 -0.036 0.000 0.920 86 R HN 0.141 nan 8.270 nan 0.000 0.451 87 N N 2.191 120.870 118.700 -0.035 0.000 2.355 87 N HA -0.089 4.651 4.740 -0.000 0.000 0.282 87 N C 0.552 176.054 175.510 -0.014 0.000 1.374 87 N CA 0.211 53.244 53.050 -0.029 0.000 0.929 87 N CB 1.029 39.492 38.487 -0.041 0.000 1.278 87 N HN 0.269 nan 8.380 nan 0.000 0.491 88 A N 4.635 127.451 122.820 -0.008 0.000 1.972 88 A HA -0.147 4.172 4.320 -0.000 0.000 0.219 88 A C 1.939 179.526 177.584 0.006 0.000 1.169 88 A CA 1.179 53.217 52.037 0.001 0.000 0.635 88 A CB -0.229 18.770 19.000 -0.000 0.000 0.810 88 A HN 0.742 nan 8.150 nan 0.000 0.446 89 K N -0.680 119.721 120.400 0.002 0.000 2.551 89 K HA 0.216 4.536 4.320 -0.000 0.000 0.192 89 K C 0.724 177.332 176.600 0.014 0.000 1.027 89 K CA 0.372 56.663 56.287 0.008 0.000 1.059 89 K CB -0.104 32.401 32.500 0.007 0.000 0.831 89 K HN 0.531 nan 8.250 nan 0.000 0.508 90 L N -1.186 120.046 121.223 0.015 0.000 3.017 90 L HA 0.090 4.429 4.340 -0.000 0.000 0.265 90 L C 1.908 178.814 176.870 0.059 0.000 1.128 90 L CA -0.160 54.698 54.840 0.030 0.000 0.984 90 L CB -0.058 42.001 42.059 0.000 0.000 1.464 90 L HN -0.014 nan 8.230 nan 0.000 0.556 91 K N 1.725 122.149 120.400 0.041 0.000 2.015 91 K HA -0.195 4.124 4.320 -0.000 0.000 0.216 91 K C -0.560 176.098 176.600 0.096 0.000 1.052 91 K CA 2.296 58.621 56.287 0.064 0.000 0.937 91 K CB -0.765 31.757 32.500 0.036 0.000 0.719 91 K HN 0.165 nan 8.250 nan 0.000 0.446 92 P HA -0.138 nan 4.420 nan 0.000 0.215 92 P C 1.655 178.999 177.300 0.073 0.000 1.157 92 P CA 1.367 64.502 63.100 0.059 0.000 0.868 92 P CB -0.097 31.623 31.700 0.034 0.000 0.788 93 V N -0.226 119.738 119.914 0.083 0.000 2.220 93 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 93 V C 2.725 178.903 176.094 0.140 0.000 1.049 93 V CA 2.141 64.498 62.300 0.094 0.000 1.003 93 V CB -1.889 29.987 31.823 0.087 0.000 0.634 93 V HN -0.048 nan 8.190 nan 0.000 0.444 94 Y N 1.147 121.479 120.300 0.054 0.000 2.102 94 Y HA -0.321 4.229 4.550 -0.000 0.000 0.280 94 Y C 2.510 178.448 175.900 0.064 0.000 1.178 94 Y CA 2.230 60.370 58.100 0.066 0.000 1.146 94 Y CB -0.522 37.966 38.460 0.047 0.000 0.968 94 Y HN 0.308 nan 8.280 nan 0.000 0.504 95 D N -0.984 119.491 120.400 0.124 0.000 2.263 95 D HA -0.151 4.489 4.640 -0.000 0.000 0.208 95 D C 2.209 178.504 176.300 -0.008 0.000 0.971 95 D CA 1.473 55.494 54.000 0.036 0.000 0.867 95 D CB -0.150 40.697 40.800 0.078 0.000 0.929 95 D HN 0.520 nan 8.370 nan 0.000 0.492 96 S N -0.779 114.930 115.700 0.016 0.000 2.501 96 S HA 0.045 4.514 4.470 -0.000 0.000 0.220 96 S C 1.100 175.729 174.600 0.048 0.000 0.997 96 S CA -0.239 57.979 58.200 0.030 0.000 0.919 96 S CB 0.035 63.259 63.200 0.041 0.000 0.778 96 S HN 0.065 nan 8.310 nan 0.000 0.523 97 L N 2.631 123.858 121.223 0.007 0.000 2.439 97 L HA 0.403 4.742 4.340 -0.000 0.000 0.261 97 L C 0.385 177.220 176.870 -0.059 0.000 1.153 97 L CA -0.857 53.998 54.840 0.025 0.000 0.808 97 L CB 0.459 42.533 42.059 0.025 0.000 1.126 97 L HN 0.352 nan 8.230 nan 0.000 0.460 98 D N 0.591 120.971 120.400 -0.032 0.000 2.384 98 D HA 0.216 4.856 4.640 -0.000 0.000 0.244 98 D C 0.874 177.106 176.300 -0.114 0.000 1.251 98 D CA -0.043 53.919 54.000 -0.063 0.000 0.961 98 D CB 0.833 41.592 40.800 -0.068 0.000 1.116 98 D HN 0.539 nan 8.370 nan 0.000 0.484 99 A N 0.015 122.787 122.820 -0.081 0.000 2.015 99 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 99 A C 2.050 179.602 177.584 -0.053 0.000 1.163 99 A CA 1.054 53.061 52.037 -0.051 0.000 0.646 99 A CB -0.757 18.253 19.000 0.017 0.000 0.806 99 A HN 0.406 nan 8.150 nan 0.000 0.448 100 V N -0.356 119.465 119.914 -0.155 0.000 2.331 100 V HA -0.160 3.960 4.120 -0.000 0.000 0.242 100 V C 2.531 178.363 176.094 -0.437 0.000 1.034 100 V CA 1.715 63.782 62.300 -0.389 0.000 1.027 100 V CB -0.715 30.717 31.823 -0.651 0.000 0.667 100 V HN 0.493 nan 8.190 nan 0.000 0.457 101 R N -0.177 120.114 120.500 -0.348 0.000 2.117 101 R HA -0.189 4.151 4.340 -0.000 0.000 0.243 101 R C 2.510 178.720 176.300 -0.150 0.000 1.143 101 R CA 1.589 57.517 56.100 -0.287 0.000 0.968 101 R CB -0.378 29.853 30.300 -0.115 0.000 0.863 101 R HN 0.481 nan 8.270 nan 0.000 0.444 102 R N 0.143 120.585 120.500 -0.098 0.000 2.080 102 R HA -0.153 4.186 4.340 -0.000 0.000 0.236 102 R C 2.400 178.800 176.300 0.167 0.000 1.137 102 R CA 1.580 57.685 56.100 0.007 0.000 0.943 102 R CB -0.540 29.631 30.300 -0.216 0.000 0.846 102 R HN 0.222 nan 8.270 nan 0.000 0.431 103 A N 1.352 124.227 122.820 0.091 0.000 1.884 103 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 103 A C 2.388 180.016 177.584 0.075 0.000 1.197 103 A CA 2.192 54.329 52.037 0.168 0.000 0.637 103 A CB -0.932 18.225 19.000 0.263 0.000 0.827 103 A HN 0.482 nan 8.150 nan 0.000 0.450 104 A N -1.404 121.322 122.820 -0.156 0.000 2.076 104 A HA -0.013 4.307 4.320 -0.000 0.000 0.220 104 A C 2.093 179.561 177.584 -0.194 0.000 1.160 104 A CA 1.804 53.633 52.037 -0.347 0.000 0.653 104 A CB -0.428 18.042 19.000 -0.882 0.000 0.801 104 A HN 0.691 nan 8.150 nan 0.000 0.455 105 L N -0.952 120.319 121.223 0.080 0.000 2.202 105 L HA 0.141 4.481 4.340 -0.000 0.000 0.205 105 L C 1.730 178.705 176.870 0.175 0.000 1.083 105 L CA 1.120 56.134 54.840 0.289 0.000 0.790 105 L CB -0.140 42.179 42.059 0.434 0.000 0.942 105 L HN 0.253 nan 8.230 nan 0.000 0.452 106 I N 0.306 121.000 120.570 0.207 0.000 3.111 106 I HA -0.120 4.050 4.170 -0.000 0.000 0.272 106 I C 2.011 178.324 176.117 0.326 0.000 1.268 106 I CA 0.664 62.076 61.300 0.186 0.000 1.467 106 I CB -1.545 36.594 38.000 0.230 0.000 1.087 106 I HN 0.433 nan 8.210 nan 0.000 0.467 107 N N 1.452 120.305 118.700 0.256 0.000 2.171 107 N HA -0.102 4.638 4.740 -0.000 0.000 0.184 107 N C 1.849 177.488 175.510 0.215 0.000 1.021 107 N CA 1.295 54.505 53.050 0.267 0.000 0.854 107 N CB 0.014 38.595 38.487 0.158 0.000 0.994 107 N HN 0.228 nan 8.380 nan 0.000 0.426 108 M N -0.158 119.485 119.600 0.073 0.000 2.132 108 M HA -0.095 4.385 4.480 -0.000 0.000 0.263 108 M C 2.121 178.378 176.300 -0.070 0.000 1.065 108 M CA 0.885 56.120 55.300 -0.109 0.000 1.122 108 M CB -0.086 32.308 32.600 -0.344 0.000 1.365 108 M HN -0.076 nan 8.290 nan 0.000 0.411 109 V N 0.051 119.940 119.914 -0.041 0.000 2.282 109 V HA -0.294 3.826 4.120 -0.000 0.000 0.249 109 V C 2.073 178.106 176.094 -0.102 0.000 1.057 109 V CA 2.069 64.301 62.300 -0.114 0.000 1.032 109 V CB -0.791 30.914 31.823 -0.196 0.000 0.645 109 V HN 0.317 nan 8.190 nan 0.000 0.447 110 F N -0.068 119.887 119.950 0.008 0.000 2.171 110 F HA -0.228 4.299 4.527 -0.000 0.000 0.300 110 F C 2.625 178.457 175.800 0.053 0.000 1.090 110 F CA 2.203 60.232 58.000 0.048 0.000 1.293 110 F CB -0.254 38.815 39.000 0.115 0.000 1.013 110 F HN 0.149 nan 8.300 nan 0.000 0.486 111 Q N 0.713 120.654 119.800 0.235 0.000 1.994 111 Q HA -0.188 4.152 4.340 -0.000 0.000 0.198 111 Q C 1.847 177.905 176.000 0.097 0.000 0.976 111 Q CA 2.007 57.914 55.803 0.174 0.000 0.828 111 Q CB -0.133 28.721 28.738 0.192 0.000 0.894 111 Q HN 0.494 nan 8.270 nan 0.000 0.432 112 M N -1.529 118.075 119.600 0.006 0.000 2.475 112 M HA 0.436 4.916 4.480 -0.000 0.000 0.283 112 M C 0.273 176.563 176.300 -0.015 0.000 1.165 112 M CA 0.288 55.587 55.300 -0.000 0.000 0.976 112 M CB 0.895 33.468 32.600 -0.046 0.000 1.428 112 M HN 0.199 nan 8.290 nan 0.000 0.495 113 G N 1.820 110.599 108.800 -0.036 0.000 2.755 113 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.686 113 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.686 113 G C -0.097 174.758 174.900 -0.074 0.000 1.427 113 G CA 0.142 45.208 45.100 -0.056 0.000 0.873 113 G HN 0.650 nan 8.290 nan 0.000 0.580 114 E N -0.594 119.555 120.200 -0.085 0.000 2.077 114 E HA -0.117 4.232 4.350 -0.000 0.000 0.193 114 E C 2.603 179.177 176.600 -0.044 0.000 0.989 114 E CA 1.931 58.282 56.400 -0.083 0.000 0.800 114 E CB -0.114 29.532 29.700 -0.090 0.000 0.746 114 E HN 0.600 nan 8.360 nan 0.000 0.452 115 T N -0.356 114.184 114.554 -0.024 0.000 2.821 115 T HA -0.079 4.270 4.350 -0.000 0.000 0.267 115 T C 1.614 176.337 174.700 0.038 0.000 1.046 115 T CA 0.948 63.051 62.100 0.004 0.000 1.139 115 T CB -0.472 68.398 68.868 0.004 0.000 0.871 115 T HN 0.398 nan 8.240 nan 0.000 0.454 116 G N 1.526 110.348 108.800 0.036 0.000 2.459 116 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 116 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 116 G C 1.691 176.677 174.900 0.144 0.000 1.183 116 G CA 1.202 46.360 45.100 0.096 0.000 0.776 116 G HN 0.445 nan 8.290 nan 0.000 0.552 117 V N 1.742 121.636 119.914 -0.033 0.000 2.324 117 V HA -0.198 3.922 4.120 -0.000 0.000 0.250 117 V C 3.324 179.448 176.094 0.050 0.000 1.060 117 V CA 2.141 64.351 62.300 -0.150 0.000 1.042 117 V CB -1.149 30.574 31.823 -0.168 0.000 0.650 117 V HN 0.495 nan 8.190 nan 0.000 0.450 118 A N 0.756 123.617 122.820 0.068 0.000 1.972 118 A HA -0.051 4.269 4.320 -0.000 0.000 0.219 118 A C 2.401 180.067 177.584 0.136 0.000 1.169 118 A CA 1.684 53.770 52.037 0.081 0.000 0.635 118 A CB -1.177 17.845 19.000 0.037 0.000 0.810 118 A HN 0.565 nan 8.150 nan 0.000 0.446 119 G N -1.098 107.813 108.800 0.185 0.000 2.479 119 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.220 119 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.220 119 G C 0.441 175.365 174.900 0.041 0.000 1.115 119 G CA 0.364 45.526 45.100 0.105 0.000 0.757 119 G HN 0.393 nan 8.290 nan 0.000 0.560 120 F N 2.351 122.290 119.950 -0.018 0.000 2.659 120 F HA 0.266 4.792 4.527 -0.000 0.000 0.360 120 F C 1.890 177.679 175.800 -0.018 0.000 1.218 120 F CA -0.546 57.447 58.000 -0.010 0.000 1.317 120 F CB -0.649 38.337 39.000 -0.024 0.000 1.697 120 F HN -0.106 nan 8.300 nan 0.000 0.637 121 T N -0.097 114.499 114.554 0.070 0.000 2.502 121 T HA -0.259 4.091 4.350 -0.000 0.000 0.258 121 T C 2.070 176.793 174.700 0.038 0.000 1.146 121 T CA 1.739 63.864 62.100 0.042 0.000 1.208 121 T CB -0.145 68.727 68.868 0.006 0.000 0.864 121 T HN 0.397 nan 8.240 nan 0.000 0.402 122 N N 1.206 119.917 118.700 0.019 0.000 2.137 122 N HA -0.100 4.640 4.740 -0.000 0.000 0.190 122 N C 2.182 177.705 175.510 0.023 0.000 1.017 122 N CA 1.374 54.431 53.050 0.012 0.000 0.859 122 N CB -0.467 38.021 38.487 0.003 0.000 1.002 122 N HN 0.331 nan 8.380 nan 0.000 0.428 123 S N 1.626 117.365 115.700 0.064 0.000 2.348 123 S HA -0.039 4.431 4.470 -0.000 0.000 0.221 123 S C 2.225 176.828 174.600 0.006 0.000 1.033 123 S CA 0.653 58.891 58.200 0.063 0.000 1.010 123 S CB -0.466 62.832 63.200 0.164 0.000 0.891 123 S HN 0.239 nan 8.310 nan 0.000 0.442 124 L N 0.952 122.191 121.223 0.026 0.000 2.129 124 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 124 L C 2.766 179.624 176.870 -0.020 0.000 1.087 124 L CA 1.324 56.160 54.840 -0.007 0.000 0.757 124 L CB -0.340 41.733 42.059 0.024 0.000 0.896 124 L HN 0.256 nan 8.230 nan 0.000 0.434 125 R N -0.124 120.365 120.500 -0.018 0.000 2.075 125 R HA -0.176 4.163 4.340 -0.000 0.000 0.230 125 R C 2.407 178.666 176.300 -0.069 0.000 1.140 125 R CA 1.791 57.870 56.100 -0.035 0.000 0.928 125 R CB -0.209 30.074 30.300 -0.029 0.000 0.834 125 R HN 0.198 nan 8.270 nan 0.000 0.429 126 M N 0.531 120.087 119.600 -0.073 0.000 2.082 126 M HA -0.249 4.230 4.480 -0.000 0.000 0.258 126 M C 2.261 178.438 176.300 -0.206 0.000 1.069 126 M CA 1.745 56.971 55.300 -0.123 0.000 1.102 126 M CB -0.500 32.052 32.600 -0.079 0.000 1.336 126 M HN 0.211 nan 8.290 nan 0.000 0.404 127 L N -0.285 120.866 121.223 -0.120 0.000 2.129 127 L HA -0.275 4.064 4.340 -0.000 0.000 0.212 127 L C 2.687 179.481 176.870 -0.126 0.000 1.087 127 L CA 1.464 56.281 54.840 -0.039 0.000 0.757 127 L CB -0.675 41.394 42.059 0.016 0.000 0.896 127 L HN 0.499 nan 8.230 nan 0.000 0.434 128 Q N 0.037 119.768 119.800 -0.114 0.000 2.033 128 Q HA -0.193 4.147 4.340 -0.000 0.000 0.196 128 Q C 1.856 177.751 176.000 -0.174 0.000 0.970 128 Q CA 1.188 56.938 55.803 -0.089 0.000 0.828 128 Q CB 0.111 28.818 28.738 -0.051 0.000 0.895 128 Q HN 0.542 nan 8.270 nan 0.000 0.440 129 Q N 0.201 119.873 119.800 -0.212 0.000 2.431 129 Q HA -0.024 4.316 4.340 -0.000 0.000 0.210 129 Q C -0.442 175.322 176.000 -0.393 0.000 0.958 129 Q CA 0.357 56.022 55.803 -0.229 0.000 0.957 129 Q CB 0.234 28.871 28.738 -0.168 0.000 1.007 129 Q HN 0.172 nan 8.270 nan 0.000 0.511 130 K N -0.009 119.979 120.400 -0.687 0.000 3.160 130 K HA -0.175 4.145 4.320 -0.000 0.000 0.280 130 K C -0.588 175.185 176.600 -1.379 0.000 1.154 130 K CA 0.507 55.939 56.287 -1.424 0.000 0.822 130 K CB -1.074 30.935 32.500 -0.819 0.000 1.239 130 K HN 0.202 nan 8.250 nan 0.000 0.489 131 R N 0.322 120.359 120.500 -0.771 0.000 4.576 131 R HA 0.006 4.345 4.340 -0.000 0.000 0.185 131 R C 0.553 176.722 176.300 -0.218 0.000 1.837 131 R CA 0.170 56.033 56.100 -0.395 0.000 1.520 131 R CB -0.570 29.601 30.300 -0.215 0.000 1.403 131 R HN 0.401 nan 8.270 nan 0.000 0.831 132 W N 0.515 121.819 121.300 0.006 0.000 2.317 132 W HA -0.247 4.413 4.660 -0.000 0.000 0.318 132 W C 1.454 177.990 176.519 0.028 0.000 1.227 132 W CA 0.384 57.742 57.345 0.022 0.000 1.269 132 W CB -0.069 29.413 29.460 0.038 0.000 1.155 132 W HN 0.295 nan 8.180 nan 0.000 0.484 133 D N 0.067 120.615 120.400 0.245 0.000 2.144 133 D HA -0.155 4.484 4.640 -0.000 0.000 0.199 133 D C 1.794 178.160 176.300 0.110 0.000 0.984 133 D CA 1.607 55.701 54.000 0.158 0.000 0.834 133 D CB -0.569 40.296 40.800 0.109 0.000 0.955 133 D HN 0.398 nan 8.370 nan 0.000 0.465 134 E N 0.899 121.143 120.200 0.073 0.000 2.152 134 E HA 0.003 4.352 4.350 -0.000 0.000 0.192 134 E C 2.121 178.760 176.600 0.064 0.000 0.983 134 E CA 0.720 57.147 56.400 0.046 0.000 0.818 134 E CB -0.047 29.659 29.700 0.010 0.000 0.758 134 E HN 0.165 nan 8.360 nan 0.000 0.467 135 A N 2.369 125.241 122.820 0.087 0.000 1.849 135 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 135 A C 2.552 180.209 177.584 0.122 0.000 1.202 135 A CA 2.248 54.340 52.037 0.092 0.000 0.629 135 A CB -1.144 17.949 19.000 0.155 0.000 0.834 135 A HN 0.311 nan 8.150 nan 0.000 0.447 136 A N -0.873 122.048 122.820 0.168 0.000 1.903 136 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 136 A C 2.287 179.945 177.584 0.123 0.000 1.191 136 A CA 2.346 54.490 52.037 0.178 0.000 0.638 136 A CB -1.257 17.847 19.000 0.173 0.000 0.823 136 A HN 0.521 nan 8.150 nan 0.000 0.451 137 V N 0.665 120.629 119.914 0.084 0.000 2.220 137 V HA -0.335 3.785 4.120 -0.000 0.000 0.246 137 V C 2.390 178.509 176.094 0.043 0.000 1.049 137 V CA 2.365 64.690 62.300 0.040 0.000 1.003 137 V CB -1.102 30.739 31.823 0.031 0.000 0.634 137 V HN 0.832 nan 8.190 nan 0.000 0.444 138 N N -0.429 118.306 118.700 0.058 0.000 2.348 138 N HA -0.158 4.582 4.740 -0.000 0.000 0.185 138 N C 1.905 177.493 175.510 0.130 0.000 1.019 138 N CA 0.798 53.887 53.050 0.065 0.000 0.880 138 N CB -0.044 38.476 38.487 0.055 0.000 0.965 138 N HN 0.441 nan 8.380 nan 0.000 0.437 139 L N 0.551 121.887 121.223 0.189 0.000 2.027 139 L HA -0.039 4.301 4.340 -0.000 0.000 0.206 139 L C 1.820 178.889 176.870 0.331 0.000 1.074 139 L CA 0.859 55.910 54.840 0.352 0.000 0.745 139 L CB -0.332 41.956 42.059 0.382 0.000 0.898 139 L HN 0.177 nan 8.230 nan 0.000 0.433 140 A N -0.789 122.105 122.820 0.122 0.000 2.233 140 A HA -0.020 4.300 4.320 -0.000 0.000 0.230 140 A C 1.323 178.784 177.584 -0.205 0.000 1.347 140 A CA 0.534 52.475 52.037 -0.160 0.000 1.087 140 A CB -0.409 18.343 19.000 -0.414 0.000 0.871 140 A HN 0.251 nan 8.150 nan 0.000 0.519 141 K N 0.234 120.639 120.400 0.007 0.000 2.447 141 K HA 0.098 4.418 4.320 -0.000 0.000 0.205 141 K C 0.424 177.065 176.600 0.068 0.000 1.059 141 K CA 0.362 56.646 56.287 -0.004 0.000 1.065 141 K CB 0.612 33.109 32.500 -0.003 0.000 0.885 141 K HN 0.597 nan 8.250 nan 0.000 0.545 142 S N 0.247 116.061 115.700 0.191 0.000 2.645 142 S HA 0.250 4.720 4.470 -0.000 0.000 0.266 142 S C 1.038 175.795 174.600 0.261 0.000 1.258 142 S CA -0.503 57.847 58.200 0.250 0.000 0.990 142 S CB 1.909 65.473 63.200 0.606 0.000 0.967 142 S HN -0.006 nan 8.310 nan 0.000 0.556 143 R N -0.265 120.375 120.500 0.234 0.000 2.235 143 R HA 0.086 4.425 4.340 -0.000 0.000 0.213 143 R C 1.632 178.122 176.300 0.316 0.000 1.059 143 R CA 0.810 57.038 56.100 0.212 0.000 0.997 143 R CB -1.124 29.266 30.300 0.151 0.000 0.884 143 R HN 0.894 nan 8.270 nan 0.000 0.462 144 W N -0.174 121.279 121.300 0.256 0.000 2.354 144 W HA -0.246 4.414 4.660 -0.000 0.000 0.315 144 W C 1.738 178.395 176.519 0.229 0.000 1.206 144 W CA 1.658 59.164 57.345 0.268 0.000 1.290 144 W CB -1.117 28.574 29.460 0.385 0.000 1.152 144 W HN 0.198 nan 8.180 nan 0.000 0.489 145 Y N 1.697 121.933 120.300 -0.107 0.000 2.114 145 Y HA -0.271 4.279 4.550 -0.000 0.000 0.284 145 Y C 2.370 178.168 175.900 -0.170 0.000 1.143 145 Y CA 2.691 60.577 58.100 -0.357 0.000 1.135 145 Y CB -0.939 37.424 38.460 -0.163 0.000 0.980 145 Y HN -0.090 nan 8.280 nan 0.000 0.499 146 N N 0.237 119.076 118.700 0.232 0.000 2.069 146 N HA -0.218 4.522 4.740 -0.000 0.000 0.191 146 N C 1.746 177.275 175.510 0.032 0.000 1.031 146 N CA 2.081 55.219 53.050 0.147 0.000 0.852 146 N CB -0.422 38.155 38.487 0.150 0.000 1.018 146 N HN 0.525 nan 8.380 nan 0.000 0.423 147 Q N -1.406 118.427 119.800 0.055 0.000 2.124 147 Q HA -0.017 4.322 4.340 -0.000 0.000 0.202 147 Q C 0.223 176.205 176.000 -0.029 0.000 0.977 147 Q CA 1.073 56.901 55.803 0.042 0.000 0.850 147 Q CB 0.180 28.984 28.738 0.111 0.000 0.901 147 Q HN 0.137 nan 8.270 nan 0.000 0.429 148 T N -0.174 114.305 114.554 -0.125 0.000 3.298 148 T HA 0.237 4.587 4.350 -0.000 0.000 0.318 148 T C -2.493 171.933 174.700 -0.457 0.000 1.165 148 T CA -1.804 60.175 62.100 -0.203 0.000 1.557 148 T CB 0.719 69.537 68.868 -0.083 0.000 0.898 148 T HN -0.148 nan 8.240 nan 0.000 0.585 149 P HA -0.096 nan 4.420 nan 0.000 0.213 149 P C 1.275 178.106 177.300 -0.781 0.000 1.170 149 P CA 1.475 63.995 63.100 -0.967 0.000 0.902 149 P CB 0.167 31.507 31.700 -0.600 0.000 0.789 150 N N -0.987 117.455 118.700 -0.430 0.000 2.013 150 N HA -0.200 4.540 4.740 -0.000 0.000 0.195 150 N C 1.973 177.317 175.510 -0.278 0.000 1.051 150 N CA 0.939 53.812 53.050 -0.295 0.000 0.851 150 N CB -0.419 37.954 38.487 -0.189 0.000 1.044 150 N HN -0.017 nan 8.380 nan 0.000 0.422 151 R N 1.065 121.430 120.500 -0.224 0.000 2.115 151 R HA -0.231 4.109 4.340 -0.000 0.000 0.239 151 R C 2.246 178.440 176.300 -0.176 0.000 1.133 151 R CA 1.907 57.936 56.100 -0.118 0.000 0.935 151 R CB -0.480 29.813 30.300 -0.012 0.000 0.853 151 R HN 0.259 nan 8.270 nan 0.000 0.433 152 A N 0.923 123.439 122.820 -0.507 0.000 1.927 152 A HA -0.303 4.017 4.320 -0.000 0.000 0.220 152 A C 2.108 179.528 177.584 -0.273 0.000 1.185 152 A CA 2.180 53.715 52.037 -0.837 0.000 0.639 152 A CB -0.655 17.480 19.000 -1.441 0.000 0.820 152 A HN 0.468 nan 8.150 nan 0.000 0.451 153 K N -0.353 119.890 120.400 -0.263 0.000 2.103 153 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 153 K C 2.217 178.807 176.600 -0.017 0.000 1.048 153 K CA 1.765 58.028 56.287 -0.040 0.000 0.930 153 K CB -0.158 32.279 32.500 -0.104 0.000 0.716 153 K HN 0.528 nan 8.250 nan 0.000 0.444 154 R N -0.422 120.033 120.500 -0.075 0.000 2.062 154 R HA -0.012 4.328 4.340 -0.000 0.000 0.226 154 R C 2.303 178.671 176.300 0.113 0.000 1.125 154 R CA 1.256 57.303 56.100 -0.088 0.000 0.966 154 R CB -0.458 29.645 30.300 -0.328 0.000 0.861 154 R HN 0.028 nan 8.270 nan 0.000 0.433 155 V N 2.145 122.181 119.914 0.203 0.000 2.220 155 V HA -0.275 3.844 4.120 -0.000 0.000 0.246 155 V C 2.427 178.614 176.094 0.155 0.000 1.049 155 V CA 1.925 64.345 62.300 0.200 0.000 1.003 155 V CB -0.504 31.570 31.823 0.419 0.000 0.634 155 V HN 0.266 nan 8.190 nan 0.000 0.444 156 I N 0.142 120.923 120.570 0.352 0.000 2.181 156 I HA -0.356 3.814 4.170 -0.000 0.000 0.247 156 I C 2.467 178.738 176.117 0.257 0.000 1.081 156 I CA 2.240 63.792 61.300 0.421 0.000 1.340 156 I CB -0.834 37.370 38.000 0.340 0.000 1.036 156 I HN 0.364 nan 8.210 nan 0.000 0.417 157 T N -0.408 114.228 114.554 0.137 0.000 2.915 157 T HA -0.120 4.230 4.350 -0.000 0.000 0.269 157 T C 1.830 176.535 174.700 0.009 0.000 1.071 157 T CA 1.722 63.863 62.100 0.068 0.000 1.132 157 T CB -0.207 68.678 68.868 0.028 0.000 0.878 157 T HN 0.394 nan 8.240 nan 0.000 0.479 158 T N 1.267 115.805 114.554 -0.027 0.000 2.985 158 T HA 0.080 4.429 4.350 -0.000 0.000 0.266 158 T C 1.353 175.887 174.700 -0.276 0.000 1.076 158 T CA 0.597 62.589 62.100 -0.179 0.000 1.135 158 T CB -0.279 68.460 68.868 -0.215 0.000 0.890 158 T HN 0.283 nan 8.240 nan 0.000 0.480 159 F N 1.396 121.258 119.950 -0.147 0.000 2.367 159 F HA 0.208 4.735 4.527 -0.000 0.000 0.298 159 F C 2.445 178.018 175.800 -0.379 0.000 1.094 159 F CA 0.297 58.144 58.000 -0.255 0.000 1.409 159 F CB -0.254 38.726 39.000 -0.033 0.000 1.064 159 F HN -0.044 nan 8.300 nan 0.000 0.528 160 R N -0.506 119.997 120.500 0.005 0.000 2.115 160 R HA -0.075 4.264 4.340 -0.000 0.000 0.226 160 R C 1.787 177.971 176.300 -0.193 0.000 1.100 160 R CA 1.891 57.977 56.100 -0.023 0.000 0.980 160 R CB -0.338 30.003 30.300 0.069 0.000 0.875 160 R HN 0.380 nan 8.270 nan 0.000 0.445 161 T N -5.448 108.968 114.554 -0.229 0.000 2.955 161 T HA 0.185 4.535 4.350 -0.000 0.000 0.251 161 T C 1.169 175.686 174.700 -0.304 0.000 1.002 161 T CA 0.419 62.387 62.100 -0.220 0.000 0.970 161 T CB 1.008 69.805 68.868 -0.117 0.000 1.091 161 T HN 0.249 nan 8.240 nan 0.000 0.495 162 G N 2.388 110.955 108.800 -0.388 0.000 2.246 162 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.273 162 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.273 162 G C 0.099 174.760 174.900 -0.397 0.000 1.055 162 G CA 0.492 45.335 45.100 -0.427 0.000 0.851 162 G HN 1.361 nan 8.290 nan 0.000 0.500 163 T N -4.360 109.974 114.554 -0.368 0.000 2.933 163 T HA 0.482 4.832 4.350 -0.000 0.000 0.305 163 T C 0.369 174.925 174.700 -0.239 0.000 1.092 163 T CA -0.759 61.165 62.100 -0.293 0.000 1.008 163 T CB 1.114 69.921 68.868 -0.101 0.000 1.102 163 T HN 0.362 nan 8.240 nan 0.000 0.469 164 W N 1.291 122.595 121.300 0.008 0.000 3.377 164 W HA 0.166 4.826 4.660 -0.000 0.000 0.284 164 W C 0.806 177.405 176.519 0.134 0.000 1.324 164 W CA -0.481 56.907 57.345 0.071 0.000 1.568 164 W CB -0.454 29.012 29.460 0.010 0.000 1.028 164 W HN 0.730 nan 8.180 nan 0.000 0.753 165 D N 0.626 121.155 120.400 0.215 0.000 2.178 165 D HA -0.134 4.506 4.640 -0.000 0.000 0.202 165 D C 2.146 178.502 176.300 0.094 0.000 0.974 165 D CA 1.285 55.366 54.000 0.135 0.000 0.841 165 D CB -0.346 40.490 40.800 0.061 0.000 0.953 165 D HN 0.228 nan 8.370 nan 0.000 0.478 166 A N -0.634 122.236 122.820 0.083 0.000 2.239 166 A HA -0.078 4.242 4.320 -0.000 0.000 0.209 166 A C 0.629 177.966 177.584 -0.411 0.000 1.171 166 A CA 0.581 52.531 52.037 -0.145 0.000 0.768 166 A CB -0.421 18.467 19.000 -0.186 0.000 0.790 166 A HN 0.251 nan 8.150 nan 0.000 0.478 167 Y N -2.044 118.302 120.300 0.076 0.000 2.610 167 Y HA 0.152 4.702 4.550 -0.000 0.000 0.254 167 Y C 1.657 177.576 175.900 0.032 0.000 1.110 167 Y CA -0.277 57.860 58.100 0.060 0.000 1.238 167 Y CB 0.237 38.767 38.460 0.117 0.000 1.322 167 Y HN 0.225 nan 8.280 nan 0.000 0.547 168 K N 1.689 122.176 120.400 0.146 0.000 2.007 168 K HA -0.237 4.083 4.320 -0.000 0.000 0.231 168 K C 0.326 176.954 176.600 0.046 0.000 1.044 168 K CA 2.253 58.593 56.287 0.088 0.000 0.996 168 K CB -0.344 32.186 32.500 0.050 0.000 0.738 168 K HN 0.204 nan 8.250 nan 0.000 0.447 169 N N 0.000 118.711 118.700 0.018 0.000 1.763 169 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 169 N CA 0.000 53.050 53.050 0.001 0.000 0.885 169 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 169 N HN 0.000 nan 8.380 nan 0.000 0.667