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 2qmu_1_C DATA FIRST_RESID 3 DATA SEQUENCE SEKEYVEMLD RLYSKLPEKG XXXXXQSLPN MIILNIGNTT IIRNFAEYCD DATA SEQUENCE RIRREDKICM KYLLKELAAP GNVDDKGELV IQGKFSSQVI NTLMERFLKA DATA SEQUENCE YVECSTCKSL DTILKKEKKS WYIVCLACGA QTPVKPL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.642 174.600 0.070 0.000 1.055 3 S CA 0.000 58.223 58.200 0.038 0.000 1.107 3 S CB 0.000 63.222 63.200 0.036 0.000 0.593 4 E N 2.235 122.478 120.200 0.072 0.000 2.130 4 E HA -0.218 4.132 4.350 0.000 0.000 0.196 4 E C 1.639 178.327 176.600 0.147 0.000 0.998 4 E CA 1.621 58.099 56.400 0.131 0.000 0.806 4 E CB -0.179 29.582 29.700 0.102 0.000 0.738 4 E HN 0.662 nan 8.360 nan 0.000 0.459 5 K N 0.858 121.310 120.400 0.086 0.000 2.034 5 K HA -0.276 4.044 4.320 0.000 0.000 0.214 5 K C 2.241 178.879 176.600 0.063 0.000 1.051 5 K CA 1.722 58.046 56.287 0.061 0.000 0.931 5 K CB -0.261 32.263 32.500 0.040 0.000 0.715 5 K HN 0.166 nan 8.250 nan 0.000 0.446 6 E N 0.081 120.325 120.200 0.073 0.000 2.049 6 E HA -0.265 4.085 4.350 0.000 0.000 0.198 6 E C 2.069 178.727 176.600 0.096 0.000 1.007 6 E CA 1.523 57.966 56.400 0.071 0.000 0.809 6 E CB -0.178 29.565 29.700 0.072 0.000 0.749 6 E HN 0.331 nan 8.360 nan 0.000 0.450 7 Y N 0.904 121.208 120.300 0.007 0.000 2.070 7 Y HA -0.236 4.314 4.550 0.000 0.000 0.279 7 Y C 2.194 178.104 175.900 0.015 0.000 1.134 7 Y CA 1.734 59.838 58.100 0.008 0.000 1.113 7 Y CB -0.714 37.751 38.460 0.008 0.000 0.981 7 Y HN -0.101 nan 8.280 nan 0.000 0.487 8 V N 1.004 120.888 119.914 -0.049 0.000 2.370 8 V HA -0.387 3.733 4.120 0.000 0.000 0.252 8 V C 2.368 178.380 176.094 -0.135 0.000 1.068 8 V CA 2.353 64.573 62.300 -0.132 0.000 1.061 8 V CB -0.913 30.922 31.823 0.019 0.000 0.656 8 V HN 0.510 nan 8.190 nan 0.000 0.455 9 E N -0.187 119.971 120.200 -0.071 0.000 2.058 9 E HA -0.256 4.094 4.350 0.000 0.000 0.194 9 E C 2.247 178.795 176.600 -0.086 0.000 0.997 9 E CA 1.933 58.302 56.400 -0.052 0.000 0.801 9 E CB -0.149 29.539 29.700 -0.020 0.000 0.746 9 E HN 0.632 nan 8.360 nan 0.000 0.450 10 M N 0.023 119.545 119.600 -0.130 0.000 2.175 10 M HA -0.108 4.372 4.480 0.000 0.000 0.264 10 M C 2.451 178.625 176.300 -0.210 0.000 1.063 10 M CA 0.747 55.961 55.300 -0.143 0.000 1.119 10 M CB -0.270 32.254 32.600 -0.126 0.000 1.377 10 M HN 0.170 nan 8.290 nan 0.000 0.415 11 L N 1.220 122.235 121.223 -0.347 0.000 1.956 11 L HA -0.263 4.077 4.340 0.000 0.000 0.216 11 L C 2.016 178.827 176.870 -0.098 0.000 1.073 11 L CA 2.019 56.659 54.840 -0.333 0.000 0.762 11 L CB -0.574 41.243 42.059 -0.403 0.000 0.889 11 L HN 0.240 nan 8.230 nan 0.000 0.433 12 D N -0.802 119.601 120.400 0.005 0.000 2.190 12 D HA -0.246 4.394 4.640 0.000 0.000 0.200 12 D C 2.218 178.556 176.300 0.063 0.000 0.992 12 D CA 1.246 55.311 54.000 0.110 0.000 0.854 12 D CB -0.257 40.568 40.800 0.041 0.000 0.936 12 D HN 0.391 nan 8.370 nan 0.000 0.462 13 R N 0.583 121.072 120.500 -0.019 0.000 2.081 13 R HA -0.082 4.258 4.340 0.000 0.000 0.235 13 R C 2.469 178.742 176.300 -0.046 0.000 1.131 13 R CA 0.643 56.726 56.100 -0.028 0.000 0.960 13 R CB -0.427 29.845 30.300 -0.046 0.000 0.856 13 R HN 0.203 nan 8.270 nan 0.000 0.436 14 L N -0.068 121.084 121.223 -0.118 0.000 2.027 14 L HA -0.181 4.160 4.340 0.000 0.000 0.206 14 L C 1.933 178.722 176.870 -0.136 0.000 1.074 14 L CA 1.352 56.091 54.840 -0.167 0.000 0.745 14 L CB -0.399 41.490 42.059 -0.283 0.000 0.898 14 L HN 0.257 nan 8.230 nan 0.000 0.433 15 Y N 0.362 120.635 120.300 -0.044 0.000 2.040 15 Y HA -0.363 4.188 4.550 0.000 0.000 0.275 15 Y C 2.788 178.672 175.900 -0.026 0.000 1.171 15 Y CA 1.766 59.846 58.100 -0.034 0.000 1.123 15 Y CB -0.512 37.926 38.460 -0.037 0.000 0.963 15 Y HN 0.360 nan 8.280 nan 0.000 0.493 16 S N -0.389 115.396 115.700 0.141 0.000 2.805 16 S HA -0.021 4.449 4.470 0.000 0.000 0.230 16 S C 1.091 175.712 174.600 0.036 0.000 0.968 16 S CA 0.427 58.669 58.200 0.070 0.000 0.976 16 S CB -0.141 63.087 63.200 0.047 0.000 0.787 16 S HN 0.267 nan 8.310 nan 0.000 0.533 17 K N 0.251 120.666 120.400 0.025 0.000 2.402 17 K HA 0.413 4.734 4.320 0.000 0.000 0.203 17 K C 0.417 177.020 176.600 0.004 0.000 1.077 17 K CA -0.133 56.155 56.287 0.001 0.000 1.051 17 K CB 0.161 32.648 32.500 -0.023 0.000 0.907 17 K HN 0.403 nan 8.250 nan 0.000 0.554 18 L N 1.499 122.737 121.223 0.025 0.000 2.456 18 L HA 0.085 4.425 4.340 0.000 0.000 0.246 18 L C -1.560 175.324 176.870 0.024 0.000 1.238 18 L CA -1.219 53.639 54.840 0.029 0.000 0.826 18 L CB -0.128 41.975 42.059 0.074 0.000 1.150 18 L HN -0.143 nan 8.230 nan 0.000 0.514 19 P HA 0.230 nan 4.420 nan 0.000 0.209 19 P C -0.642 176.666 177.300 0.014 0.000 1.843 19 P CA -0.167 62.941 63.100 0.013 0.000 0.985 19 P CB 0.675 32.379 31.700 0.007 0.000 1.904 20 E N 0.060 120.271 120.200 0.017 0.000 6.260 20 E HA -0.251 4.099 4.350 0.000 0.000 0.174 20 E C 0.018 176.626 176.600 0.013 0.000 1.475 20 E CA 1.093 57.501 56.400 0.013 0.000 2.515 20 E CB -0.352 29.351 29.700 0.006 0.000 1.897 20 E HN 0.096 nan 8.360 nan 0.000 0.457 21 K N -1.040 119.363 120.400 0.006 0.000 2.531 21 K HA 0.766 5.087 4.320 0.000 0.000 0.265 21 K C 0.238 176.838 176.600 -0.001 0.000 1.045 21 K CA 0.073 56.362 56.287 0.003 0.000 1.040 21 K CB 0.669 33.167 32.500 -0.003 0.000 1.436 21 K HN 0.546 nan 8.250 nan 0.000 0.571 29 S N 0.206 115.904 115.700 -0.002 0.000 2.607 29 S HA 0.615 5.085 4.470 0.000 0.000 0.272 29 S C -0.002 174.600 174.600 0.004 0.000 1.166 29 S CA -0.432 57.772 58.200 0.006 0.000 1.021 29 S CB 0.663 63.871 63.200 0.014 0.000 1.113 29 S HN 0.504 nan 8.310 nan 0.000 0.531 30 L N 1.820 123.057 121.223 0.023 0.000 2.322 30 L HA 0.432 4.772 4.340 0.000 0.000 0.281 30 L C -2.379 174.538 176.870 0.078 0.000 1.014 30 L CA -2.082 52.776 54.840 0.030 0.000 0.815 30 L CB 1.430 43.520 42.059 0.052 0.000 1.247 30 L HN 0.390 nan 8.230 nan 0.000 0.421 31 P HA -0.004 nan 4.420 nan 0.000 0.264 31 P C -0.790 176.594 177.300 0.139 0.000 1.183 31 P CA -0.103 63.057 63.100 0.100 0.000 0.763 31 P CB 0.264 32.025 31.700 0.102 0.000 0.807 32 N N 2.548 121.299 118.700 0.086 0.000 2.447 32 N HA 0.010 4.750 4.740 0.000 0.000 0.263 32 N C 0.183 175.721 175.510 0.048 0.000 1.226 32 N CA 0.242 53.331 53.050 0.064 0.000 0.906 32 N CB 0.282 38.793 38.487 0.040 0.000 1.060 32 N HN 0.522 nan 8.380 nan 0.000 0.468 33 M N 4.986 124.584 119.600 -0.004 0.000 2.266 33 M HA 0.186 4.667 4.480 0.000 0.000 0.340 33 M C -0.526 175.746 176.300 -0.046 0.000 1.486 33 M CA -0.215 55.028 55.300 -0.096 0.000 1.209 33 M CB -0.117 32.296 32.600 -0.311 0.000 1.714 33 M HN 0.340 nan 8.290 nan 0.000 0.459 34 I N 6.746 127.309 120.570 -0.011 0.000 2.452 34 I HA 0.227 4.397 4.170 0.000 0.000 0.287 34 I C -0.309 175.813 176.117 0.009 0.000 1.079 34 I CA -0.011 61.292 61.300 0.006 0.000 1.387 34 I CB 0.021 38.033 38.000 0.020 0.000 1.404 34 I HN 0.679 nan 8.210 nan 0.000 0.522 35 I N 7.010 127.586 120.570 0.010 0.000 2.689 35 I HA 0.584 4.754 4.170 0.000 0.000 0.299 35 I C -0.325 175.803 176.117 0.019 0.000 1.059 35 I CA -0.708 60.603 61.300 0.019 0.000 1.055 35 I CB 2.087 40.099 38.000 0.020 0.000 1.243 35 I HN 0.495 nan 8.210 nan 0.000 0.425 36 L N 3.329 124.563 121.223 0.019 0.000 2.510 36 L HA 0.699 5.039 4.340 0.000 0.000 0.252 36 L C -1.185 175.688 176.870 0.004 0.000 1.091 36 L CA -1.054 53.792 54.840 0.011 0.000 0.888 36 L CB 1.599 43.663 42.059 0.008 0.000 1.507 36 L HN 0.383 nan 8.230 nan 0.000 0.407 37 N N 0.411 119.108 118.700 -0.005 0.000 2.225 37 N HA 0.705 5.445 4.740 0.000 0.000 0.298 37 N C -1.427 174.070 175.510 -0.022 0.000 1.076 37 N CA -0.307 52.732 53.050 -0.019 0.000 0.792 37 N CB 3.037 41.511 38.487 -0.023 0.000 1.498 37 N HN 0.572 nan 8.380 nan 0.000 0.474 38 I N 1.490 122.041 120.570 -0.032 0.000 2.714 38 I HA 0.257 4.427 4.170 0.000 0.000 0.274 38 I C 0.864 176.957 176.117 -0.040 0.000 1.261 38 I CA -0.292 60.991 61.300 -0.030 0.000 1.008 38 I CB 0.840 38.825 38.000 -0.024 0.000 1.289 38 I HN 0.797 nan 8.210 nan 0.000 0.529 39 G N 4.812 113.587 108.800 -0.041 0.000 4.269 39 G HA2 -0.277 3.683 3.960 0.000 0.000 0.290 39 G HA3 -0.277 3.683 3.960 0.000 0.000 0.290 39 G C 0.347 175.205 174.900 -0.069 0.000 1.570 39 G CA 0.221 45.292 45.100 -0.048 0.000 1.072 39 G HN 0.489 nan 8.290 nan 0.000 0.681 40 N N 1.987 120.637 118.700 -0.083 0.000 2.588 40 N HA 0.401 5.141 4.740 0.000 0.000 0.298 40 N C -0.292 175.131 175.510 -0.145 0.000 1.718 40 N CA 0.840 53.815 53.050 -0.124 0.000 0.888 40 N CB 1.171 39.587 38.487 -0.119 0.000 1.389 40 N HN 1.073 nan 8.380 nan 0.000 0.491 41 T N -2.470 112.014 114.554 -0.116 0.000 2.906 41 T HA 0.623 4.973 4.350 0.000 0.000 0.295 41 T C -0.312 174.342 174.700 -0.078 0.000 1.061 41 T CA -0.488 61.552 62.100 -0.100 0.000 1.000 41 T CB 2.369 71.199 68.868 -0.063 0.000 1.103 41 T HN -0.129 nan 8.240 nan 0.000 0.486 42 T N 2.487 117.013 114.554 -0.047 0.000 2.812 42 T HA 0.641 4.992 4.350 0.000 0.000 0.282 42 T C -0.414 174.297 174.700 0.017 0.000 0.990 42 T CA -0.628 61.475 62.100 0.005 0.000 0.960 42 T CB 0.559 69.470 68.868 0.073 0.000 0.948 42 T HN 0.655 nan 8.240 nan 0.000 0.438 43 I N 3.182 123.763 120.570 0.019 0.000 2.436 43 I HA 0.449 4.620 4.170 0.000 0.000 0.289 43 I C -0.385 175.759 176.117 0.045 0.000 1.010 43 I CA -0.884 60.428 61.300 0.021 0.000 1.098 43 I CB 2.012 40.016 38.000 0.007 0.000 1.266 43 I HN 0.518 nan 8.210 nan 0.000 0.434 44 I N 6.705 127.322 120.570 0.078 0.000 2.268 44 I HA 0.242 4.412 4.170 0.000 0.000 0.290 44 I C 1.609 177.795 176.117 0.114 0.000 1.125 44 I CA -0.340 61.028 61.300 0.115 0.000 1.236 44 I CB 0.235 38.386 38.000 0.251 0.000 1.469 44 I HN 0.647 nan 8.210 nan 0.000 0.512 45 R N 3.212 123.753 120.500 0.069 0.000 2.159 45 R HA -0.229 4.112 4.340 0.000 0.000 0.252 45 R C 1.007 177.360 176.300 0.088 0.000 1.144 45 R CA 1.939 58.077 56.100 0.063 0.000 0.961 45 R CB -0.287 30.040 30.300 0.044 0.000 0.877 45 R HN 0.703 nan 8.270 nan 0.000 0.444 46 N N -0.525 118.233 118.700 0.097 0.000 2.275 46 N HA -0.043 4.697 4.740 0.000 0.000 0.236 46 N C 0.898 176.508 175.510 0.168 0.000 1.154 46 N CA -0.163 52.957 53.050 0.117 0.000 0.866 46 N CB -0.680 37.864 38.487 0.095 0.000 1.093 46 N HN 0.116 nan 8.380 nan 0.000 0.515 47 F N 1.590 121.562 119.950 0.037 0.000 2.184 47 F HA -0.278 4.249 4.527 0.000 0.000 0.301 47 F C 2.118 177.984 175.800 0.110 0.000 1.076 47 F CA 1.594 59.624 58.000 0.049 0.000 1.295 47 F CB 0.168 39.170 39.000 0.004 0.000 1.026 47 F HN 0.263 nan 8.300 nan 0.000 0.494 48 A N -0.212 122.802 122.820 0.324 0.000 1.854 48 A HA -0.129 4.191 4.320 0.000 0.000 0.214 48 A C 1.935 179.612 177.584 0.154 0.000 1.192 48 A CA 1.561 53.736 52.037 0.230 0.000 0.611 48 A CB -0.784 18.310 19.000 0.156 0.000 0.832 48 A HN 0.380 nan 8.150 nan 0.000 0.442 49 E N -1.014 119.264 120.200 0.130 0.000 2.038 49 E HA -0.206 4.144 4.350 0.000 0.000 0.195 49 E C 1.756 178.413 176.600 0.094 0.000 1.000 49 E CA 1.631 58.087 56.400 0.094 0.000 0.803 49 E CB -0.575 29.177 29.700 0.087 0.000 0.750 49 E HN 0.692 nan 8.360 nan 0.000 0.448 50 Y N 0.896 121.181 120.300 -0.026 0.000 1.993 50 Y HA -0.405 4.145 4.550 0.000 0.000 0.267 50 Y C 2.391 178.251 175.900 -0.067 0.000 1.155 50 Y CA 1.974 60.030 58.100 -0.072 0.000 1.105 50 Y CB -0.779 37.581 38.460 -0.167 0.000 0.960 50 Y HN 0.116 nan 8.280 nan 0.000 0.486 51 C N 0.730 120.067 119.300 0.061 0.000 2.401 51 C HA -0.252 4.208 4.460 0.000 0.000 0.276 51 C C 2.529 177.510 174.990 -0.016 0.000 1.233 51 C CA 1.224 60.248 59.018 0.010 0.000 1.753 51 C CB -1.243 26.563 27.740 0.110 0.000 2.029 51 C HN 0.651 nan 8.230 nan 0.000 0.478 52 D N -0.141 120.269 120.400 0.016 0.000 2.133 52 D HA -0.124 4.516 4.640 0.000 0.000 0.195 52 D C 1.789 178.071 176.300 -0.030 0.000 0.997 52 D CA 1.194 55.200 54.000 0.009 0.000 0.840 52 D CB -0.369 40.447 40.800 0.027 0.000 0.947 52 D HN 0.296 nan 8.370 nan 0.000 0.452 53 R N 0.855 121.309 120.500 -0.076 0.000 4.031 53 R HA 0.134 4.475 4.340 0.000 0.000 0.269 53 R C 0.682 176.889 176.300 -0.156 0.000 1.668 53 R CA -0.058 55.983 56.100 -0.100 0.000 1.432 53 R CB -1.069 29.175 30.300 -0.093 0.000 1.374 53 R HN 0.408 nan 8.270 nan 0.000 0.681 54 I N -3.328 117.167 120.570 -0.126 0.000 4.032 54 I HA 0.212 4.382 4.170 0.000 0.000 0.366 54 I C -0.493 175.596 176.117 -0.047 0.000 1.207 54 I CA -0.633 60.596 61.300 -0.119 0.000 1.105 54 I CB 0.305 38.191 38.000 -0.189 0.000 2.309 54 I HN -0.036 nan 8.210 nan 0.000 0.757 55 R N 1.382 121.864 120.500 -0.029 0.000 3.405 55 R HA -0.119 4.222 4.340 0.000 0.000 0.258 55 R C -0.732 175.585 176.300 0.029 0.000 1.030 55 R CA 0.575 56.675 56.100 -0.000 0.000 0.691 55 R CB -1.416 28.881 30.300 -0.004 0.000 1.093 55 R HN 0.431 nan 8.270 nan 0.000 0.448 56 R N 0.985 121.517 120.500 0.053 0.000 2.561 56 R HA 0.231 4.571 4.340 0.000 0.000 0.297 56 R C -0.181 176.190 176.300 0.118 0.000 0.969 56 R CA -1.031 55.138 56.100 0.115 0.000 0.879 56 R CB 1.389 31.818 30.300 0.215 0.000 1.178 56 R HN 0.219 nan 8.270 nan 0.000 0.445 57 E N 1.235 121.500 120.200 0.108 0.000 2.417 57 E HA -0.056 4.295 4.350 0.000 0.000 0.261 57 E C 0.038 176.719 176.600 0.135 0.000 1.000 57 E CA 0.092 56.548 56.400 0.093 0.000 0.919 57 E CB 0.621 30.353 29.700 0.054 0.000 0.955 57 E HN 0.363 nan 8.360 nan 0.000 0.455 58 D N 4.130 124.621 120.400 0.151 0.000 2.133 58 D HA -0.260 4.381 4.640 0.000 0.000 0.195 58 D C 1.184 177.579 176.300 0.158 0.000 0.997 58 D CA 1.538 55.677 54.000 0.233 0.000 0.840 58 D CB 0.056 40.973 40.800 0.196 0.000 0.947 58 D HN 0.438 nan 8.370 nan 0.000 0.452 59 K N 0.537 120.985 120.400 0.080 0.000 2.063 59 K HA -0.112 4.208 4.320 0.000 0.000 0.208 59 K C 2.259 178.893 176.600 0.056 0.000 1.048 59 K CA 0.967 57.278 56.287 0.040 0.000 0.928 59 K CB -0.257 32.264 32.500 0.035 0.000 0.713 59 K HN 0.278 nan 8.250 nan 0.000 0.442 60 I N 1.526 122.149 120.570 0.088 0.000 2.113 60 I HA -0.308 3.862 4.170 0.000 0.000 0.238 60 I C 2.667 178.766 176.117 -0.030 0.000 1.070 60 I CA 1.211 62.572 61.300 0.102 0.000 1.332 60 I CB -0.826 37.283 38.000 0.183 0.000 1.044 60 I HN 0.240 nan 8.210 nan 0.000 0.402 61 C N 0.330 119.564 119.300 -0.110 0.000 2.425 61 C HA -0.181 4.279 4.460 0.000 0.000 0.277 61 C C 2.830 177.758 174.990 -0.103 0.000 1.280 61 C CA 0.390 59.073 59.018 -0.558 0.000 1.744 61 C CB -0.999 26.570 27.740 -0.285 0.000 1.989 61 C HN 0.532 nan 8.230 nan 0.000 0.491 62 M N 1.251 120.912 119.600 0.101 0.000 2.059 62 M HA -0.173 4.307 4.480 0.000 0.000 0.259 62 M C 2.449 178.718 176.300 -0.051 0.000 1.072 62 M CA 1.861 57.149 55.300 -0.020 0.000 1.117 62 M CB -0.574 31.942 32.600 -0.141 0.000 1.320 62 M HN 0.399 nan 8.290 nan 0.000 0.408 63 K N -0.775 119.610 120.400 -0.024 0.000 2.015 63 K HA -0.276 4.044 4.320 0.000 0.000 0.216 63 K C 1.954 178.540 176.600 -0.024 0.000 1.052 63 K CA 2.394 58.675 56.287 -0.010 0.000 0.937 63 K CB -0.593 31.931 32.500 0.040 0.000 0.719 63 K HN 0.331 nan 8.250 nan 0.000 0.446 64 Y N 0.959 121.180 120.300 -0.131 0.000 2.036 64 Y HA -0.280 4.270 4.550 0.000 0.000 0.273 64 Y C 2.015 177.856 175.900 -0.098 0.000 1.135 64 Y CA 1.963 59.992 58.100 -0.118 0.000 1.106 64 Y CB -0.912 37.447 38.460 -0.170 0.000 0.976 64 Y HN 0.148 nan 8.280 nan 0.000 0.483 65 L N -0.342 120.760 121.223 -0.201 0.000 2.137 65 L HA -0.243 4.097 4.340 0.000 0.000 0.213 65 L C 2.123 178.870 176.870 -0.205 0.000 1.085 65 L CA 1.616 56.339 54.840 -0.195 0.000 0.760 65 L CB -0.949 41.113 42.059 0.004 0.000 0.893 65 L HN 0.424 nan 8.230 nan 0.000 0.434 66 L N -0.386 120.743 121.223 -0.156 0.000 2.007 66 L HA -0.172 4.168 4.340 0.000 0.000 0.205 66 L C 2.559 179.336 176.870 -0.156 0.000 1.073 66 L CA 1.984 56.748 54.840 -0.125 0.000 0.744 66 L CB -1.094 40.911 42.059 -0.089 0.000 0.898 66 L HN 0.360 nan 8.230 nan 0.000 0.435 67 K N -0.583 119.717 120.400 -0.167 0.000 2.059 67 K HA -0.243 4.077 4.320 0.000 0.000 0.212 67 K C 1.858 178.334 176.600 -0.206 0.000 1.050 67 K CA 1.832 58.024 56.287 -0.159 0.000 0.927 67 K CB -0.026 32.387 32.500 -0.144 0.000 0.714 67 K HN 0.293 nan 8.250 nan 0.000 0.447 68 E N 0.685 120.686 120.200 -0.331 0.000 2.077 68 E HA -0.185 4.165 4.350 0.000 0.000 0.193 68 E C 2.177 178.621 176.600 -0.260 0.000 0.989 68 E CA 1.029 57.237 56.400 -0.319 0.000 0.800 68 E CB -0.188 29.239 29.700 -0.454 0.000 0.746 68 E HN 0.415 nan 8.360 nan 0.000 0.452 69 L N 0.040 121.092 121.223 -0.286 0.000 2.201 69 L HA -0.050 4.290 4.340 0.000 0.000 0.212 69 L C 1.131 177.854 176.870 -0.244 0.000 1.105 69 L CA 0.710 55.325 54.840 -0.375 0.000 0.775 69 L CB -0.255 41.559 42.059 -0.409 0.000 0.913 69 L HN 0.119 nan 8.230 nan 0.000 0.440 70 A N -0.453 122.286 122.820 -0.136 0.000 2.930 70 A HA -0.032 4.289 4.320 0.000 0.000 0.273 70 A C 0.369 177.963 177.584 0.017 0.000 1.435 70 A CA 0.614 52.617 52.037 -0.057 0.000 0.780 70 A CB -2.054 16.917 19.000 -0.048 0.000 1.034 70 A HN 0.479 nan 8.150 nan 0.000 0.562 71 A N -0.517 122.323 122.820 0.033 0.000 2.469 71 A HA 0.973 5.293 4.320 0.000 0.000 0.299 71 A C -2.712 174.901 177.584 0.049 0.000 1.098 71 A CA -1.116 50.990 52.037 0.115 0.000 0.737 71 A CB 1.536 20.741 19.000 0.342 0.000 1.312 71 A HN 0.534 nan 8.150 nan 0.000 0.414 72 P HA 0.699 nan 4.420 nan 0.000 0.283 72 P C -0.055 177.237 177.300 -0.012 0.000 1.271 72 P CA -0.137 62.963 63.100 0.000 0.000 0.841 72 P CB 1.917 33.614 31.700 -0.006 0.000 1.122 73 G N 0.398 109.175 108.800 -0.039 0.000 2.328 73 G HA2 0.421 4.381 3.960 0.000 0.000 0.299 73 G HA3 0.421 4.381 3.960 0.000 0.000 0.299 73 G C -1.890 172.956 174.900 -0.090 0.000 1.435 73 G CA -0.743 44.319 45.100 -0.064 0.000 0.865 73 G HN 0.644 nan 8.290 nan 0.000 0.601 74 N N -2.115 116.519 118.700 -0.110 0.000 3.316 74 N HA 0.712 5.452 4.740 0.000 0.000 0.300 74 N C -1.308 174.107 175.510 -0.157 0.000 1.567 74 N CA -0.728 52.250 53.050 -0.119 0.000 0.821 74 N CB 1.481 39.923 38.487 -0.076 0.000 1.748 74 N HN 0.554 nan 8.380 nan 0.000 0.603 75 V N 0.279 120.111 119.914 -0.137 0.000 2.513 75 V HA 0.310 4.430 4.120 0.000 0.000 0.299 75 V C -0.062 175.991 176.094 -0.069 0.000 1.035 75 V CA -0.609 61.612 62.300 -0.133 0.000 0.889 75 V CB 1.486 33.232 31.823 -0.129 0.000 0.988 75 V HN 0.668 nan 8.190 nan 0.000 0.440 76 D N 2.218 122.587 120.400 -0.052 0.000 2.383 76 D HA -0.077 4.563 4.640 0.000 0.000 0.233 76 D C 1.089 177.381 176.300 -0.013 0.000 1.233 76 D CA 0.650 54.636 54.000 -0.025 0.000 0.881 76 D CB 0.634 41.429 40.800 -0.009 0.000 1.212 76 D HN 0.809 nan 8.370 nan 0.000 0.467 77 D N 0.732 121.127 120.400 -0.007 0.000 2.355 77 D HA -0.104 4.536 4.640 0.000 0.000 0.218 77 D C -0.003 176.302 176.300 0.007 0.000 1.004 77 D CA 0.584 54.583 54.000 -0.001 0.000 0.880 77 D CB 0.040 40.839 40.800 -0.002 0.000 0.911 77 D HN 0.276 nan 8.370 nan 0.000 0.528 78 K N 0.744 121.150 120.400 0.010 0.000 3.174 78 K HA 0.341 4.662 4.320 0.000 0.000 0.207 78 K C 0.435 177.054 176.600 0.032 0.000 1.190 78 K CA -0.208 56.091 56.287 0.020 0.000 1.054 78 K CB 0.894 33.405 32.500 0.017 0.000 1.154 78 K HN 0.078 nan 8.250 nan 0.000 0.495 79 G N 2.069 110.891 108.800 0.037 0.000 2.424 79 G HA2 -0.297 3.663 3.960 0.000 0.000 0.294 79 G HA3 -0.297 3.663 3.960 0.000 0.000 0.294 79 G C -0.457 174.491 174.900 0.081 0.000 0.939 79 G CA 0.575 45.713 45.100 0.064 0.000 1.143 79 G HN 0.502 nan 8.290 nan 0.000 0.507 80 E N -1.284 118.937 120.200 0.035 0.000 2.212 80 E HA 0.549 4.899 4.350 0.000 0.000 0.268 80 E C -0.491 176.081 176.600 -0.048 0.000 0.902 80 E CA -1.125 55.296 56.400 0.035 0.000 0.779 80 E CB 2.121 31.834 29.700 0.022 0.000 1.172 80 E HN 0.153 nan 8.360 nan 0.000 0.409 81 L N 3.106 124.291 121.223 -0.064 0.000 2.264 81 L HA 0.245 4.585 4.340 0.000 0.000 0.289 81 L C -1.179 175.620 176.870 -0.118 0.000 1.044 81 L CA -0.506 54.189 54.840 -0.242 0.000 0.807 81 L CB 1.134 42.890 42.059 -0.506 0.000 1.192 81 L HN 0.259 nan 8.230 nan 0.000 0.425 82 V N 7.074 126.915 119.914 -0.121 0.000 2.294 82 V HA 0.353 4.473 4.120 0.000 0.000 0.272 82 V C 0.254 176.309 176.094 -0.066 0.000 1.027 82 V CA -0.436 61.822 62.300 -0.070 0.000 0.823 82 V CB 0.795 32.584 31.823 -0.058 0.000 1.030 82 V HN 0.554 nan 8.190 nan 0.000 0.457 83 I N 4.139 124.690 120.570 -0.032 0.000 2.312 83 I HA 0.230 4.401 4.170 0.000 0.000 0.291 83 I C 0.771 176.878 176.117 -0.016 0.000 1.031 83 I CA -0.114 61.191 61.300 0.009 0.000 1.293 83 I CB 1.054 39.124 38.000 0.116 0.000 1.403 83 I HN 0.615 nan 8.210 nan 0.000 0.484 84 Q N 5.760 125.547 119.800 -0.021 0.000 2.962 84 Q HA 0.340 4.680 4.340 0.000 0.000 0.251 84 Q C 0.198 176.141 176.000 -0.096 0.000 1.380 84 Q CA -0.296 55.475 55.803 -0.053 0.000 0.926 84 Q CB 0.238 28.954 28.738 -0.037 0.000 1.704 84 Q HN 0.867 nan 8.270 nan 0.000 0.563 85 G N 0.962 109.631 108.800 -0.218 0.000 2.443 85 G HA2 0.070 4.030 3.960 0.000 0.000 0.303 85 G HA3 0.070 4.030 3.960 0.000 0.000 0.303 85 G C -1.738 172.729 174.900 -0.721 0.000 1.613 85 G CA -0.946 43.829 45.100 -0.541 0.000 0.879 85 G HN 0.181 nan 8.290 nan 0.000 0.632 86 K N 2.096 122.085 120.400 -0.684 0.000 2.257 86 K HA 0.543 4.864 4.320 0.000 0.000 0.270 86 K C -0.880 175.425 176.600 -0.492 0.000 1.098 86 K CA -0.465 55.559 56.287 -0.438 0.000 0.943 86 K CB 0.088 32.448 32.500 -0.233 0.000 1.316 86 K HN 0.285 nan 8.250 nan 0.000 0.447 87 F N 1.097 121.038 119.950 -0.014 0.000 2.470 87 F HA 0.214 4.741 4.527 0.000 0.000 0.329 87 F C 0.861 176.656 175.800 -0.009 0.000 1.072 87 F CA -1.104 56.889 58.000 -0.012 0.000 0.989 87 F CB 1.591 40.582 39.000 -0.015 0.000 1.193 87 F HN 0.382 nan 8.300 nan 0.000 0.481 88 S N 0.291 116.119 115.700 0.214 0.000 2.516 88 S HA -0.000 4.470 4.470 0.000 0.000 0.282 88 S C 1.148 175.801 174.600 0.089 0.000 1.286 88 S CA -0.270 57.996 58.200 0.109 0.000 1.066 88 S CB 1.322 64.571 63.200 0.082 0.000 0.884 88 S HN 0.809 nan 8.310 nan 0.000 0.491 89 S N 3.038 118.775 115.700 0.061 0.000 2.393 89 S HA -0.322 4.149 4.470 0.000 0.000 0.234 89 S C 1.851 176.470 174.600 0.033 0.000 1.064 89 S CA 2.254 60.480 58.200 0.043 0.000 1.088 89 S CB -0.597 62.620 63.200 0.028 0.000 0.939 89 S HN 0.861 nan 8.310 nan 0.000 0.448 90 Q N -0.124 119.695 119.800 0.031 0.000 1.975 90 Q HA -0.109 4.231 4.340 0.000 0.000 0.205 90 Q C 2.305 178.316 176.000 0.018 0.000 0.990 90 Q CA 2.052 57.869 55.803 0.023 0.000 0.845 90 Q CB -0.592 28.160 28.738 0.023 0.000 0.913 90 Q HN 0.525 nan 8.270 nan 0.000 0.420 91 V N 1.325 121.249 119.914 0.016 0.000 2.527 91 V HA -0.295 3.825 4.120 0.000 0.000 0.255 91 V C 2.152 178.233 176.094 -0.022 0.000 1.081 91 V CA 1.658 63.953 62.300 -0.009 0.000 1.092 91 V CB -0.772 31.031 31.823 -0.032 0.000 0.673 91 V HN 0.344 nan 8.190 nan 0.000 0.470 92 I N 0.309 120.875 120.570 -0.007 0.000 2.163 92 I HA -0.239 3.931 4.170 0.000 0.000 0.243 92 I C 2.471 178.588 176.117 -0.001 0.000 1.085 92 I CA 1.716 63.010 61.300 -0.010 0.000 1.347 92 I CB -0.558 37.452 38.000 0.015 0.000 1.044 92 I HN 0.412 nan 8.210 nan 0.000 0.408 93 N N 0.394 119.096 118.700 0.003 0.000 2.043 93 N HA -0.163 4.577 4.740 0.000 0.000 0.193 93 N C 1.834 177.372 175.510 0.046 0.000 1.037 93 N CA 2.138 55.197 53.050 0.015 0.000 0.851 93 N CB -0.729 37.767 38.487 0.016 0.000 1.027 93 N HN 0.330 nan 8.380 nan 0.000 0.422 94 T N 2.657 117.233 114.554 0.037 0.000 2.653 94 T HA -0.120 4.230 4.350 0.000 0.000 0.268 94 T C 2.111 176.856 174.700 0.075 0.000 1.035 94 T CA 1.028 63.156 62.100 0.046 0.000 1.154 94 T CB -0.290 68.593 68.868 0.025 0.000 0.862 94 T HN 0.190 nan 8.240 nan 0.000 0.441 95 L N -0.662 120.599 121.223 0.063 0.000 2.240 95 L HA 0.065 4.406 4.340 0.000 0.000 0.211 95 L C 2.514 179.526 176.870 0.237 0.000 1.106 95 L CA 0.548 55.451 54.840 0.105 0.000 0.793 95 L CB -0.424 41.630 42.059 -0.009 0.000 0.927 95 L HN 0.247 nan 8.230 nan 0.000 0.446 96 M N 0.362 120.067 119.600 0.176 0.000 2.123 96 M HA -0.147 4.333 4.480 0.000 0.000 0.263 96 M C 2.111 178.592 176.300 0.301 0.000 1.069 96 M CA 1.766 57.210 55.300 0.240 0.000 1.133 96 M CB -0.308 32.344 32.600 0.087 0.000 1.356 96 M HN 0.107 nan 8.290 nan 0.000 0.415 97 E N -0.792 119.525 120.200 0.196 0.000 2.058 97 E HA -0.262 4.089 4.350 0.000 0.000 0.194 97 E C 2.175 178.866 176.600 0.152 0.000 0.997 97 E CA 0.993 57.486 56.400 0.156 0.000 0.801 97 E CB -0.452 29.310 29.700 0.103 0.000 0.746 97 E HN 0.301 nan 8.360 nan 0.000 0.450 98 R N 0.872 121.482 120.500 0.183 0.000 2.133 98 R HA -0.187 4.153 4.340 0.000 0.000 0.247 98 R C 2.091 178.498 176.300 0.179 0.000 1.151 98 R CA 1.262 57.475 56.100 0.189 0.000 0.971 98 R CB -0.746 29.709 30.300 0.258 0.000 0.866 98 R HN 0.238 nan 8.270 nan 0.000 0.447 99 F N 0.874 120.903 119.950 0.131 0.000 2.146 99 F HA -0.127 4.400 4.527 0.000 0.000 0.298 99 F C 2.039 177.818 175.800 -0.035 0.000 1.096 99 F CA 1.208 59.127 58.000 -0.136 0.000 1.275 99 F CB -0.449 38.586 39.000 0.058 0.000 1.008 99 F HN -0.044 nan 8.300 nan 0.000 0.480 100 L N 0.160 121.313 121.223 -0.117 0.000 1.994 100 L HA -0.243 4.097 4.340 0.000 0.000 0.208 100 L C 2.702 179.457 176.870 -0.192 0.000 1.071 100 L CA 1.394 56.124 54.840 -0.184 0.000 0.745 100 L CB -0.850 41.207 42.059 -0.002 0.000 0.892 100 L HN -0.047 nan 8.230 nan 0.000 0.431 101 K N 0.153 120.492 120.400 -0.101 0.000 2.015 101 K HA -0.218 4.102 4.320 0.000 0.000 0.216 101 K C 2.104 178.610 176.600 -0.156 0.000 1.052 101 K CA 2.044 58.276 56.287 -0.092 0.000 0.937 101 K CB -0.599 31.878 32.500 -0.038 0.000 0.719 101 K HN 0.351 nan 8.250 nan 0.000 0.446 102 A N -0.929 121.775 122.820 -0.192 0.000 2.016 102 A HA -0.088 4.232 4.320 0.000 0.000 0.217 102 A C 1.369 178.627 177.584 -0.543 0.000 1.162 102 A CA 1.111 52.964 52.037 -0.307 0.000 0.662 102 A CB -0.214 18.648 19.000 -0.229 0.000 0.812 102 A HN 0.357 nan 8.150 nan 0.000 0.450 103 Y N -3.162 116.842 120.300 -0.492 0.000 2.527 103 Y HA 0.308 4.858 4.550 0.000 0.000 0.247 103 Y C 1.700 177.378 175.900 -0.371 0.000 1.138 103 Y CA 0.390 58.214 58.100 -0.461 0.000 1.228 103 Y CB 1.102 39.169 38.460 -0.655 0.000 1.252 103 Y HN 0.118 nan 8.280 nan 0.000 0.531 104 V N -0.933 118.834 119.914 -0.244 0.000 3.159 104 V HA 0.174 4.294 4.120 0.000 0.000 0.234 104 V C 0.325 176.355 176.094 -0.107 0.000 1.313 104 V CA 0.112 62.320 62.300 -0.154 0.000 1.271 104 V CB 0.587 32.305 31.823 -0.175 0.000 1.053 104 V HN 0.160 nan 8.190 nan 0.000 0.476 105 E N 1.052 121.184 120.200 -0.115 0.000 2.376 105 E HA 0.080 4.431 4.350 0.000 0.000 0.266 105 E C -0.140 176.419 176.600 -0.069 0.000 1.009 105 E CA 0.015 56.368 56.400 -0.079 0.000 0.902 105 E CB 0.713 30.370 29.700 -0.072 0.000 0.972 105 E HN 0.617 nan 8.360 nan 0.000 0.439 106 C N 4.272 123.544 119.300 -0.048 0.000 2.644 106 C HA 0.112 4.572 4.460 0.000 0.000 0.417 106 C C 1.915 176.883 174.990 -0.036 0.000 1.304 106 C CA 0.073 59.069 59.018 -0.036 0.000 2.035 106 C CB 0.345 28.070 27.740 -0.024 0.000 2.673 106 C HN 0.966 nan 8.230 nan 0.000 0.602 107 S N 2.417 118.097 115.700 -0.034 0.000 2.371 107 S HA -0.088 4.382 4.470 0.000 0.000 0.224 107 S C 1.908 176.494 174.600 -0.023 0.000 1.029 107 S CA 2.094 60.275 58.200 -0.032 0.000 0.978 107 S CB -0.176 63.006 63.200 -0.031 0.000 0.833 107 S HN 0.974 nan 8.310 nan 0.000 0.466 108 T N 0.750 115.293 114.554 -0.018 0.000 2.708 108 T HA -0.124 4.226 4.350 0.000 0.000 0.266 108 T C 1.886 176.578 174.700 -0.014 0.000 1.037 108 T CA 1.680 63.772 62.100 -0.014 0.000 1.146 108 T CB -0.293 68.568 68.868 -0.011 0.000 0.865 108 T HN 0.780 nan 8.240 nan 0.000 0.435 109 C N -0.341 118.950 119.300 -0.016 0.000 3.882 109 C HA 0.538 4.998 4.460 0.000 0.000 0.340 109 C C 0.691 175.671 174.990 -0.017 0.000 1.563 109 C CA -0.625 58.384 59.018 -0.015 0.000 1.870 109 C CB -0.272 27.460 27.740 -0.013 0.000 2.795 109 C HN 0.601 nan 8.230 nan 0.000 0.692 110 K N 0.762 121.149 120.400 -0.022 0.000 3.339 110 K HA -0.203 4.117 4.320 0.000 0.000 0.299 110 K C 0.989 177.574 176.600 -0.025 0.000 1.270 110 K CA 0.724 56.996 56.287 -0.025 0.000 0.875 110 K CB -2.318 30.169 32.500 -0.021 0.000 1.298 110 K HN 0.471 nan 8.250 nan 0.000 0.485 111 S N 0.230 115.916 115.700 -0.024 0.000 2.374 111 S HA -0.054 4.416 4.470 0.000 0.000 0.227 111 S C 1.346 175.929 174.600 -0.029 0.000 1.037 111 S CA 1.787 59.973 58.200 -0.023 0.000 1.024 111 S CB -0.112 63.076 63.200 -0.020 0.000 0.861 111 S HN 0.473 nan 8.310 nan 0.000 0.456 112 L N -0.998 120.203 121.223 -0.037 0.000 5.044 112 L HA -0.218 4.122 4.340 0.000 0.000 0.412 112 L C -0.518 176.326 176.870 -0.044 0.000 0.971 112 L CA 0.599 55.411 54.840 -0.048 0.000 1.411 112 L CB -1.414 40.615 42.059 -0.049 0.000 1.884 112 L HN 0.246 nan 8.230 nan 0.000 0.631 113 D N 1.198 121.578 120.400 -0.032 0.000 2.767 113 D HA 0.327 4.967 4.640 0.000 0.000 0.241 113 D C 0.555 176.843 176.300 -0.019 0.000 1.187 113 D CA 0.658 54.642 54.000 -0.026 0.000 0.999 113 D CB 0.406 41.194 40.800 -0.020 0.000 1.042 113 D HN 0.330 nan 8.370 nan 0.000 0.510 114 T N -2.216 112.326 114.554 -0.020 0.000 2.907 114 T HA 0.640 4.991 4.350 0.000 0.000 0.290 114 T C 0.262 174.963 174.700 0.002 0.000 1.066 114 T CA -0.826 61.269 62.100 -0.008 0.000 1.012 114 T CB 1.381 70.243 68.868 -0.010 0.000 1.184 114 T HN -0.036 nan 8.240 nan 0.000 0.522 115 I N 0.123 120.701 120.570 0.014 0.000 3.501 115 I HA 0.628 4.799 4.170 0.000 0.000 0.297 115 I C -1.024 175.119 176.117 0.043 0.000 1.199 115 I CA -1.329 59.983 61.300 0.021 0.000 0.987 115 I CB 1.708 39.718 38.000 0.017 0.000 1.365 115 I HN 0.469 nan 8.210 nan 0.000 0.574 116 L N 2.528 123.777 121.223 0.044 0.000 2.534 116 L HA 0.366 4.706 4.340 0.000 0.000 0.259 116 L C -0.549 176.333 176.870 0.021 0.000 1.108 116 L CA -0.387 54.497 54.840 0.074 0.000 0.905 116 L CB 0.391 42.507 42.059 0.096 0.000 1.138 116 L HN 0.398 nan 8.230 nan 0.000 0.475 117 K N 2.712 123.162 120.400 0.084 0.000 2.156 117 K HA 0.442 4.762 4.320 0.000 0.000 0.242 117 K C -0.599 175.989 176.600 -0.019 0.000 1.033 117 K CA -0.206 56.122 56.287 0.069 0.000 0.878 117 K CB 0.642 33.263 32.500 0.202 0.000 1.057 117 K HN 0.440 nan 8.250 nan 0.000 0.505 118 K N 0.617 120.989 120.400 -0.047 0.000 2.572 118 K HA 0.225 4.545 4.320 0.000 0.000 0.263 118 K C -1.312 175.305 176.600 0.028 0.000 0.932 118 K CA -0.447 55.738 56.287 -0.170 0.000 0.838 118 K CB 2.138 34.287 32.500 -0.584 0.000 1.366 118 K HN 0.569 nan 8.250 nan 0.000 0.425 119 E N 0.770 121.054 120.200 0.139 0.000 2.421 119 E HA 0.259 4.609 4.350 0.000 0.000 0.265 119 E C 0.037 176.730 176.600 0.155 0.000 0.990 119 E CA -0.932 55.554 56.400 0.144 0.000 0.874 119 E CB 0.811 30.635 29.700 0.206 0.000 1.646 119 E HN 0.183 nan 8.360 nan 0.000 0.451 120 K N 1.063 121.538 120.400 0.126 0.000 2.005 120 K HA -0.197 4.123 4.320 0.000 0.000 0.229 120 K C 0.691 177.379 176.600 0.148 0.000 1.050 120 K CA 1.936 58.291 56.287 0.114 0.000 0.994 120 K CB -0.186 32.367 32.500 0.088 0.000 0.736 120 K HN 0.319 nan 8.250 nan 0.000 0.448 121 K N -0.517 119.969 120.400 0.143 0.000 2.734 121 K HA 0.188 4.508 4.320 0.000 0.000 0.200 121 K C -0.971 175.681 176.600 0.086 0.000 1.120 121 K CA -0.060 56.304 56.287 0.128 0.000 1.067 121 K CB 1.214 33.752 32.500 0.063 0.000 0.771 121 K HN -0.081 nan 8.250 nan 0.000 0.481 122 S N 0.733 116.526 115.700 0.155 0.000 2.733 122 S HA 0.385 4.855 4.470 0.000 0.000 0.294 122 S C -1.251 173.342 174.600 -0.012 0.000 1.149 122 S CA -0.825 57.352 58.200 -0.037 0.000 1.034 122 S CB 0.782 63.968 63.200 -0.022 0.000 1.015 122 S HN 0.157 nan 8.310 nan 0.000 0.486 123 W N 2.340 123.369 121.300 -0.451 0.000 2.516 123 W HA 0.665 5.326 4.660 0.000 0.000 0.343 123 W C -0.700 175.447 176.519 -0.619 0.000 1.094 123 W CA -1.289 55.865 57.345 -0.318 0.000 1.250 123 W CB 0.160 29.571 29.460 -0.081 0.000 1.308 123 W HN 0.527 nan 8.180 nan 0.000 0.588 124 Y N 1.429 121.870 120.300 0.235 0.000 2.492 124 Y HA 0.480 5.031 4.550 0.000 0.000 0.346 124 Y C 0.155 176.101 175.900 0.076 0.000 0.997 124 Y CA -1.308 56.857 58.100 0.108 0.000 1.025 124 Y CB 1.284 39.781 38.460 0.063 0.000 1.263 124 Y HN 0.058 nan 8.280 nan 0.000 0.454 125 I N 3.355 124.030 120.570 0.176 0.000 2.441 125 I HA 0.346 4.516 4.170 0.000 0.000 0.287 125 I C -0.703 175.465 176.117 0.086 0.000 1.049 125 I CA -0.747 60.607 61.300 0.090 0.000 1.381 125 I CB 0.815 38.825 38.000 0.016 0.000 1.409 125 I HN 0.266 nan 8.210 nan 0.000 0.523 126 V N 6.255 126.203 119.914 0.057 0.000 2.380 126 V HA 0.122 4.242 4.120 0.000 0.000 0.286 126 V C -0.044 176.058 176.094 0.013 0.000 1.015 126 V CA -0.695 61.626 62.300 0.034 0.000 0.834 126 V CB 1.514 33.356 31.823 0.031 0.000 1.009 126 V HN 0.903 nan 8.190 nan 0.000 0.428 127 C N 5.759 125.062 119.300 0.005 0.000 2.648 127 C HA 0.275 4.736 4.460 0.000 0.000 0.419 127 C C 1.755 176.743 174.990 -0.003 0.000 1.352 127 C CA 0.019 59.035 59.018 -0.003 0.000 1.816 127 C CB -0.659 27.077 27.740 -0.007 0.000 2.598 127 C HN 0.923 nan 8.230 nan 0.000 0.598 128 L N 4.828 126.048 121.223 -0.004 0.000 2.509 128 L HA 0.132 4.472 4.340 0.000 0.000 0.222 128 L C 2.081 178.949 176.870 -0.003 0.000 1.123 128 L CA 0.922 55.761 54.840 -0.002 0.000 0.856 128 L CB -0.416 41.642 42.059 -0.002 0.000 0.985 128 L HN 0.911 nan 8.230 nan 0.000 0.456 129 A N -0.163 122.653 122.820 -0.006 0.000 1.982 129 A HA -0.124 4.196 4.320 0.000 0.000 0.217 129 A C 2.312 179.892 177.584 -0.006 0.000 1.457 129 A CA 0.711 52.744 52.037 -0.007 0.000 0.654 129 A CB -1.061 17.934 19.000 -0.009 0.000 1.150 129 A HN 0.473 nan 8.150 nan 0.000 0.509 130 C N -1.324 117.971 119.300 -0.008 0.000 2.446 130 C HA 0.430 4.890 4.460 0.000 0.000 0.279 130 C C 2.106 177.092 174.990 -0.008 0.000 1.366 130 C CA 0.637 59.650 59.018 -0.008 0.000 1.763 130 C CB -0.778 26.956 27.740 -0.009 0.000 1.929 130 C HN 1.940 nan 8.230 nan 0.000 0.509 131 G N 0.315 109.111 108.800 -0.007 0.000 2.176 131 G HA2 0.109 4.069 3.960 0.000 0.000 0.253 131 G HA3 0.109 4.069 3.960 0.000 0.000 0.253 131 G C 0.234 175.128 174.900 -0.011 0.000 0.979 131 G CA 0.347 45.442 45.100 -0.009 0.000 0.641 131 G HN 1.528 nan 8.290 nan 0.000 0.530 132 A N -0.400 122.415 122.820 -0.009 0.000 2.286 132 A HA 0.762 5.082 4.320 0.000 0.000 0.286 132 A C 0.345 177.930 177.584 0.001 0.000 1.097 132 A CA -0.002 52.030 52.037 -0.008 0.000 0.821 132 A CB 0.501 19.497 19.000 -0.007 0.000 1.076 132 A HN 0.486 nan 8.150 nan 0.000 0.490 133 Q N 0.961 120.765 119.800 0.007 0.000 2.456 133 Q HA 0.290 4.630 4.340 0.000 0.000 0.252 133 Q C -1.078 174.982 176.000 0.100 0.000 1.042 133 Q CA -0.240 55.590 55.803 0.046 0.000 0.766 133 Q CB 1.293 30.026 28.738 -0.008 0.000 1.196 133 Q HN 0.669 nan 8.270 nan 0.000 0.504 134 T N 5.331 119.931 114.554 0.077 0.000 2.750 134 T HA 0.149 4.499 4.350 0.000 0.000 0.286 134 T C -2.110 172.636 174.700 0.075 0.000 0.911 134 T CA -1.008 61.121 62.100 0.048 0.000 1.130 134 T CB -0.046 68.807 68.868 -0.025 0.000 0.873 134 T HN 0.327 nan 8.240 nan 0.000 0.536 135 P HA 0.184 nan 4.420 nan 0.000 0.267 135 P C -0.402 176.791 177.300 -0.178 0.000 1.209 135 P CA -0.253 62.834 63.100 -0.022 0.000 0.763 135 P CB 0.677 32.416 31.700 0.065 0.000 0.816 136 V N 0.730 120.476 119.914 -0.280 0.000 2.864 136 V HA 0.461 4.581 4.120 0.000 0.000 0.314 136 V C 0.290 176.158 176.094 -0.376 0.000 1.073 136 V CA -1.464 60.617 62.300 -0.365 0.000 0.956 136 V CB 1.934 33.439 31.823 -0.529 0.000 1.023 136 V HN 0.434 nan 8.190 nan 0.000 0.435 137 K N 4.690 124.872 120.400 -0.363 0.000 2.245 137 K HA 0.186 4.506 4.320 0.000 0.000 0.281 137 K C -2.053 174.281 176.600 -0.444 0.000 1.079 137 K CA -1.268 54.834 56.287 -0.309 0.000 1.000 137 K CB 0.170 32.562 32.500 -0.180 0.000 1.038 137 K HN 0.652 nan 8.250 nan 0.000 0.430 138 P HA -0.092 nan 4.420 nan 0.000 0.247 138 P C -1.040 175.669 177.300 -0.985 0.000 1.141 138 P CA 0.433 62.489 63.100 -1.741 0.000 0.858 138 P CB 0.257 31.061 31.700 -1.492 0.000 0.804 139 L N 0.000 120.703 121.223 -0.867 0.000 2.949 139 L HA 0.000 4.340 4.340 0.000 0.000 0.249 139 L CA 0.000 54.678 54.840 -0.271 0.000 0.813 139 L CB 0.000 42.017 42.059 -0.071 0.000 0.961 139 L HN 0.000 nan 8.230 nan 0.000 0.502