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 3fm5_1_B DATA FIRST_RESID 4 DATA SEQUENCE SQALSDDIGF LLSRVGGXVL GAVNKALVPT GLRVRSYSVL VLACEQAEGV DATA SEQUENCE NQRGVAATXG LDPSQIVGLV DELEERGLVV RTLDPXXRRN KLIAATEEGR DATA SEQUENCE RLRDDAKARV DAAHGRYFEG IPDTVVNQXR DTLQSIAFPT FV 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.594 174.600 -0.009 0.000 1.055 4 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 4 S CB 0.000 63.200 63.200 0.001 0.000 0.593 5 Q N 1.511 121.302 119.800 -0.015 0.000 2.319 5 Q HA 0.335 4.675 4.340 -0.000 0.000 0.202 5 Q C 0.638 176.615 176.000 -0.037 0.000 0.896 5 Q CA 0.401 56.190 55.803 -0.023 0.000 0.942 5 Q CB 0.714 29.439 28.738 -0.021 0.000 1.083 5 Q HN 0.720 nan 8.270 nan 0.000 0.510 6 A N 1.056 123.855 122.820 -0.035 0.000 2.328 6 A HA 0.227 4.547 4.320 -0.000 0.000 0.284 6 A C 1.034 178.568 177.584 -0.083 0.000 1.160 6 A CA -0.355 51.651 52.037 -0.053 0.000 0.818 6 A CB 0.400 19.381 19.000 -0.032 0.000 1.087 6 A HN 0.259 nan 8.150 nan 0.000 0.504 7 L N 3.411 124.539 121.223 -0.158 0.000 2.079 7 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 7 L C 2.545 179.263 176.870 -0.254 0.000 1.081 7 L CA 2.939 57.601 54.840 -0.297 0.000 0.752 7 L CB -0.544 41.204 42.059 -0.519 0.000 0.896 7 L HN 0.812 nan 8.230 nan 0.000 0.433 8 S N -2.107 113.517 115.700 -0.126 0.000 2.500 8 S HA -0.119 4.351 4.470 -0.000 0.000 0.239 8 S C 1.390 176.058 174.600 0.114 0.000 0.989 8 S CA 1.045 59.288 58.200 0.072 0.000 0.951 8 S CB -0.544 62.698 63.200 0.069 0.000 0.759 8 S HN 0.521 nan 8.310 nan 0.000 0.523 9 D N 1.224 121.657 120.400 0.056 0.000 2.360 9 D HA 0.087 4.727 4.640 -0.000 0.000 0.210 9 D C -0.027 176.319 176.300 0.076 0.000 1.047 9 D CA 0.207 54.243 54.000 0.061 0.000 0.854 9 D CB -0.194 40.624 40.800 0.030 0.000 0.936 9 D HN 0.397 nan 8.370 nan 0.000 0.514 10 D N 1.432 121.888 120.400 0.093 0.000 2.342 10 D HA -0.056 4.584 4.640 -0.000 0.000 0.260 10 D C 1.340 177.735 176.300 0.159 0.000 1.278 10 D CA -0.242 53.824 54.000 0.110 0.000 0.910 10 D CB 0.840 41.698 40.800 0.097 0.000 1.079 10 D HN -0.057 nan 8.370 nan 0.000 0.496 11 I N 4.387 125.016 120.570 0.097 0.000 2.361 11 I HA -0.103 4.067 4.170 -0.000 0.000 0.251 11 I C 2.104 178.262 176.117 0.069 0.000 1.133 11 I CA 1.636 62.981 61.300 0.076 0.000 1.413 11 I CB -0.140 37.887 38.000 0.045 0.000 1.073 11 I HN 0.541 nan 8.210 nan 0.000 0.424 12 G N -0.393 108.456 108.800 0.080 0.000 2.402 12 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.216 12 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.216 12 G C 1.651 176.601 174.900 0.083 0.000 1.162 12 G CA 0.776 45.915 45.100 0.065 0.000 0.777 12 G HN 0.473 nan 8.290 nan 0.000 0.539 13 F N 1.348 121.301 119.950 0.005 0.000 2.102 13 F HA 0.015 4.542 4.527 -0.000 0.000 0.298 13 F C 2.373 178.178 175.800 0.009 0.000 1.105 13 F CA 1.206 59.209 58.000 0.006 0.000 1.239 13 F CB -0.271 38.732 39.000 0.006 0.000 0.991 13 F HN 0.048 nan 8.300 nan 0.000 0.474 14 L N -0.112 121.071 121.223 -0.067 0.000 2.046 14 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 14 L C 2.565 179.331 176.870 -0.173 0.000 1.077 14 L CA 1.311 56.054 54.840 -0.162 0.000 0.747 14 L CB -0.836 41.238 42.059 0.026 0.000 0.896 14 L HN 0.247 nan 8.230 nan 0.000 0.432 15 L N -1.041 120.127 121.223 -0.091 0.000 2.046 15 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 15 L C 2.705 179.509 176.870 -0.110 0.000 1.077 15 L CA 1.274 56.071 54.840 -0.071 0.000 0.747 15 L CB -0.439 41.600 42.059 -0.033 0.000 0.896 15 L HN 0.202 nan 8.230 nan 0.000 0.432 16 S N -0.795 114.819 115.700 -0.144 0.000 2.368 16 S HA -0.177 4.293 4.470 -0.000 0.000 0.224 16 S C 1.988 176.464 174.600 -0.207 0.000 1.029 16 S CA 1.052 59.166 58.200 -0.143 0.000 0.988 16 S CB -0.185 62.951 63.200 -0.108 0.000 0.838 16 S HN 0.252 nan 8.310 nan 0.000 0.462 17 R N 1.552 121.830 120.500 -0.370 0.000 2.070 17 R HA -0.013 4.327 4.340 -0.000 0.000 0.232 17 R C 2.043 178.215 176.300 -0.214 0.000 1.138 17 R CA 1.627 57.502 56.100 -0.376 0.000 0.936 17 R CB -1.067 28.824 30.300 -0.680 0.000 0.839 17 R HN 0.253 nan 8.270 nan 0.000 0.429 18 V N 0.140 119.945 119.914 -0.182 0.000 2.358 18 V HA -0.102 4.018 4.120 -0.000 0.000 0.246 18 V C 2.278 178.285 176.094 -0.145 0.000 1.047 18 V CA 2.003 64.230 62.300 -0.122 0.000 1.035 18 V CB -1.122 30.670 31.823 -0.053 0.000 0.658 18 V HN 0.653 nan 8.190 nan 0.000 0.452 19 G N 0.056 108.787 108.800 -0.115 0.000 2.440 19 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.218 19 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.218 19 G C 0.958 175.787 174.900 -0.117 0.000 1.154 19 G CA 0.840 45.882 45.100 -0.097 0.000 0.767 19 G HN 0.664 nan 8.290 nan 0.000 0.552 23 L N 1.396 122.531 121.223 -0.148 0.000 2.013 23 L HA -0.116 4.224 4.340 -0.000 0.000 0.212 23 L C 2.541 179.367 176.870 -0.073 0.000 1.073 23 L CA 2.531 57.328 54.840 -0.072 0.000 0.753 23 L CB -0.754 41.275 42.059 -0.050 0.000 0.890 23 L HN 0.585 nan 8.230 nan 0.000 0.432 24 G N -0.838 107.909 108.800 -0.088 0.000 2.418 24 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 24 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 24 G C 1.745 176.620 174.900 -0.042 0.000 1.158 24 G CA 0.774 45.843 45.100 -0.052 0.000 0.771 24 G HN 0.487 nan 8.290 nan 0.000 0.545 25 A N 0.049 122.829 122.820 -0.067 0.000 1.933 25 A HA 0.084 4.404 4.320 -0.000 0.000 0.218 25 A C 2.589 180.151 177.584 -0.037 0.000 1.175 25 A CA 1.853 53.886 52.037 -0.006 0.000 0.628 25 A CB -0.533 18.485 19.000 0.029 0.000 0.814 25 A HN 0.266 nan 8.150 nan 0.000 0.444 26 V N 0.748 120.620 119.914 -0.070 0.000 2.379 26 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 26 V C 2.260 178.297 176.094 -0.095 0.000 1.044 26 V CA 1.912 64.152 62.300 -0.100 0.000 1.036 26 V CB -0.915 30.851 31.823 -0.096 0.000 0.664 26 V HN 0.530 nan 8.190 nan 0.000 0.453 27 N N 0.466 119.129 118.700 -0.062 0.000 2.166 27 N HA -0.156 4.584 4.740 -0.000 0.000 0.186 27 N C 1.841 177.326 175.510 -0.042 0.000 1.019 27 N CA 1.330 54.352 53.050 -0.046 0.000 0.856 27 N CB -0.223 38.248 38.487 -0.027 0.000 0.993 27 N HN 0.518 nan 8.380 nan 0.000 0.426 28 K N 0.659 121.038 120.400 -0.034 0.000 2.057 28 K HA 0.017 4.337 4.320 -0.000 0.000 0.207 28 K C 2.031 178.609 176.600 -0.037 0.000 1.049 28 K CA 1.214 57.486 56.287 -0.025 0.000 0.931 28 K CB -0.096 32.398 32.500 -0.010 0.000 0.714 28 K HN 0.110 nan 8.250 nan 0.000 0.440 29 A N 1.071 123.858 122.820 -0.054 0.000 1.969 29 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 29 A C 1.950 179.483 177.584 -0.086 0.000 1.169 29 A CA 1.107 53.101 52.037 -0.071 0.000 0.635 29 A CB -0.441 18.500 19.000 -0.098 0.000 0.810 29 A HN 0.176 nan 8.150 nan 0.000 0.445 30 L N -0.401 120.763 121.223 -0.099 0.000 2.552 30 L HA -0.062 4.278 4.340 -0.000 0.000 0.227 30 L C 2.188 179.027 176.870 -0.052 0.000 1.146 30 L CA -0.021 54.760 54.840 -0.099 0.000 0.858 30 L CB -0.276 41.713 42.059 -0.117 0.000 0.969 30 L HN 0.207 nan 8.230 nan 0.000 0.451 31 V N 1.308 121.199 119.914 -0.039 0.000 2.250 31 V HA -0.248 3.872 4.120 -0.000 0.000 0.253 31 V C 0.001 176.085 176.094 -0.016 0.000 1.065 31 V CA 2.421 64.707 62.300 -0.022 0.000 1.039 31 V CB -1.593 30.219 31.823 -0.018 0.000 0.647 31 V HN 0.461 nan 8.190 nan 0.000 0.446 32 P HA -0.069 nan 4.420 nan 0.000 0.233 32 P C 1.454 178.750 177.300 -0.006 0.000 1.167 32 P CA 1.660 64.754 63.100 -0.011 0.000 0.770 32 P CB -0.292 31.401 31.700 -0.013 0.000 0.837 33 T N -5.051 109.498 114.554 -0.008 0.000 3.088 33 T HA 0.256 4.606 4.350 -0.000 0.000 0.259 33 T C 1.688 176.396 174.700 0.013 0.000 1.122 33 T CA 0.799 62.902 62.100 0.005 0.000 1.095 33 T CB -0.893 67.980 68.868 0.007 0.000 0.930 33 T HN 0.205 nan 8.240 nan 0.000 0.508 34 G N 1.125 109.930 108.800 0.007 0.000 2.184 34 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.264 34 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.264 34 G C -0.020 174.892 174.900 0.020 0.000 0.975 34 G CA 0.462 45.569 45.100 0.012 0.000 0.642 34 G HN 0.641 nan 8.290 nan 0.000 0.536 35 L N -0.590 120.649 121.223 0.026 0.000 2.416 35 L HA 0.805 5.145 4.340 -0.000 0.000 0.262 35 L C 1.117 178.005 176.870 0.030 0.000 1.093 35 L CA -1.054 53.814 54.840 0.047 0.000 0.801 35 L CB 1.046 43.161 42.059 0.094 0.000 1.191 35 L HN 0.139 nan 8.230 nan 0.000 0.459 36 R N -0.416 120.112 120.500 0.047 0.000 2.960 36 R HA 0.392 4.732 4.340 -0.000 0.000 0.249 36 R C 0.812 177.156 176.300 0.074 0.000 1.192 36 R CA -0.943 55.178 56.100 0.033 0.000 1.035 36 R CB 1.430 31.744 30.300 0.024 0.000 1.234 36 R HN 0.270 nan 8.270 nan 0.000 0.493 37 V N 1.486 121.434 119.914 0.057 0.000 2.282 37 V HA -0.303 3.817 4.120 -0.000 0.000 0.249 37 V C 2.226 178.413 176.094 0.155 0.000 1.057 37 V CA 1.951 64.316 62.300 0.108 0.000 1.032 37 V CB -0.521 31.343 31.823 0.067 0.000 0.645 37 V HN 0.601 nan 8.190 nan 0.000 0.447 38 R N 0.530 121.086 120.500 0.093 0.000 2.081 38 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 38 R C 2.601 178.944 176.300 0.071 0.000 1.131 38 R CA 1.776 57.919 56.100 0.072 0.000 0.960 38 R CB -0.592 29.734 30.300 0.043 0.000 0.856 38 R HN 0.720 nan 8.270 nan 0.000 0.436 39 S N 0.200 115.947 115.700 0.077 0.000 2.383 39 S HA -0.200 4.270 4.470 -0.000 0.000 0.227 39 S C 1.972 176.623 174.600 0.086 0.000 1.026 39 S CA 0.904 59.143 58.200 0.065 0.000 0.981 39 S CB -0.668 62.566 63.200 0.057 0.000 0.818 39 S HN 0.456 nan 8.310 nan 0.000 0.472 40 Y N 2.900 123.205 120.300 0.009 0.000 2.165 40 Y HA -0.124 4.425 4.550 -0.000 0.000 0.286 40 Y C 2.446 178.356 175.900 0.016 0.000 1.155 40 Y CA 1.530 59.636 58.100 0.010 0.000 1.164 40 Y CB -0.805 37.659 38.460 0.006 0.000 0.978 40 Y HN 0.278 nan 8.280 nan 0.000 0.513 41 S N -0.371 115.312 115.700 -0.029 0.000 2.356 41 S HA -0.193 4.277 4.470 -0.000 0.000 0.223 41 S C 2.099 176.618 174.600 -0.136 0.000 1.032 41 S CA 1.510 59.639 58.200 -0.119 0.000 1.005 41 S CB -0.749 62.475 63.200 0.040 0.000 0.867 41 S HN 0.357 nan 8.310 nan 0.000 0.449 42 V N 1.814 121.689 119.914 -0.066 0.000 2.407 42 V HA -0.138 3.982 4.120 -0.000 0.000 0.248 42 V C 2.236 178.279 176.094 -0.085 0.000 1.055 42 V CA 1.456 63.725 62.300 -0.052 0.000 1.049 42 V CB -0.649 31.163 31.823 -0.019 0.000 0.662 42 V HN 0.350 nan 8.190 nan 0.000 0.455 43 L N -0.048 121.105 121.223 -0.116 0.000 2.046 43 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 43 L C 2.374 179.139 176.870 -0.176 0.000 1.077 43 L CA 1.794 56.562 54.840 -0.121 0.000 0.747 43 L CB -0.539 41.464 42.059 -0.093 0.000 0.896 43 L HN 0.127 nan 8.230 nan 0.000 0.432 44 V N -0.271 119.448 119.914 -0.325 0.000 2.287 44 V HA -0.335 3.785 4.120 -0.000 0.000 0.248 44 V C 2.593 178.599 176.094 -0.147 0.000 1.053 44 V CA 2.144 64.269 62.300 -0.292 0.000 1.027 44 V CB -0.614 30.952 31.823 -0.427 0.000 0.646 44 V HN 0.442 nan 8.190 nan 0.000 0.447 45 L N 0.008 121.161 121.223 -0.116 0.000 2.042 45 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 45 L C 2.719 179.562 176.870 -0.045 0.000 1.076 45 L CA 1.642 56.448 54.840 -0.057 0.000 0.749 45 L CB -0.811 41.230 42.059 -0.031 0.000 0.893 45 L HN 0.377 nan 8.230 nan 0.000 0.432 46 A N -1.092 121.698 122.820 -0.051 0.000 1.933 46 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 46 A C 2.309 179.872 177.584 -0.035 0.000 1.175 46 A CA 1.767 53.783 52.037 -0.036 0.000 0.628 46 A CB -1.034 17.947 19.000 -0.033 0.000 0.814 46 A HN 0.559 nan 8.150 nan 0.000 0.444 47 C N -0.483 118.788 119.300 -0.047 0.000 2.468 47 C HA 0.019 4.479 4.460 -0.000 0.000 0.277 47 C C 2.390 177.361 174.990 -0.033 0.000 1.400 47 C CA 0.588 59.583 59.018 -0.038 0.000 1.770 47 C CB -1.213 26.500 27.740 -0.045 0.000 1.905 47 C HN 0.647 nan 8.230 nan 0.000 0.519 48 E N 0.207 120.385 120.200 -0.037 0.000 2.160 48 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 48 E C 0.602 177.188 176.600 -0.024 0.000 0.991 48 E CA 0.837 57.219 56.400 -0.031 0.000 0.810 48 E CB 0.053 29.734 29.700 -0.031 0.000 0.742 48 E HN 0.644 nan 8.360 nan 0.000 0.466 49 Q N -1.474 118.313 119.800 -0.021 0.000 2.365 49 Q HA 0.377 4.717 4.340 -0.000 0.000 0.269 49 Q C 0.237 176.228 176.000 -0.015 0.000 1.061 49 Q CA -0.163 55.630 55.803 -0.017 0.000 0.816 49 Q CB 1.890 30.619 28.738 -0.014 0.000 1.325 49 Q HN 0.024 nan 8.270 nan 0.000 0.446 50 A N 2.592 125.404 122.820 -0.013 0.000 1.898 50 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 50 A C 1.602 179.180 177.584 -0.010 0.000 1.181 50 A CA 1.685 53.716 52.037 -0.011 0.000 0.620 50 A CB -0.143 18.851 19.000 -0.010 0.000 0.819 50 A HN 0.816 nan 8.150 nan 0.000 0.442 51 E N -1.018 119.177 120.200 -0.010 0.000 2.031 51 E HA 0.262 4.612 4.350 -0.000 0.000 0.193 51 E C 1.213 177.809 176.600 -0.008 0.000 0.994 51 E CA 0.562 56.957 56.400 -0.008 0.000 0.800 51 E CB -0.160 29.535 29.700 -0.008 0.000 0.752 51 E HN 0.699 nan 8.360 nan 0.000 0.447 52 G N -0.545 108.250 108.800 -0.009 0.000 2.278 52 G HA2 0.154 4.114 3.960 -0.000 0.000 0.265 52 G HA3 0.154 4.114 3.960 -0.000 0.000 0.265 52 G C -1.398 173.497 174.900 -0.008 0.000 1.329 52 G CA -0.554 44.540 45.100 -0.009 0.000 1.017 52 G HN 0.551 nan 8.290 nan 0.000 0.472 53 V N -2.659 117.251 119.914 -0.006 0.000 2.932 53 V HA 0.800 4.920 4.120 -0.000 0.000 0.307 53 V C -0.302 175.792 176.094 -0.000 0.000 1.147 53 V CA -0.985 61.314 62.300 -0.003 0.000 0.951 53 V CB 1.656 33.477 31.823 -0.003 0.000 1.031 53 V HN 1.244 nan 8.190 nan 0.000 0.426 54 N N 2.517 121.219 118.700 0.003 0.000 2.492 54 N HA 0.104 4.844 4.740 -0.000 0.000 0.260 54 N C 0.791 176.303 175.510 0.005 0.000 1.215 54 N CA 0.562 53.614 53.050 0.004 0.000 0.923 54 N CB 1.659 40.150 38.487 0.006 0.000 1.092 54 N HN 0.994 nan 8.380 nan 0.000 0.448 55 Q N 2.705 122.507 119.800 0.003 0.000 2.167 55 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 55 Q C 1.582 177.585 176.000 0.005 0.000 0.970 55 Q CA 1.142 56.947 55.803 0.003 0.000 0.855 55 Q CB 0.197 28.936 28.738 0.002 0.000 0.911 55 Q HN 0.565 nan 8.270 nan 0.000 0.438 56 R N -0.899 119.604 120.500 0.006 0.000 2.080 56 R HA -0.140 4.200 4.340 -0.000 0.000 0.236 56 R C 2.284 178.590 176.300 0.009 0.000 1.137 56 R CA 1.383 57.487 56.100 0.007 0.000 0.943 56 R CB -0.610 29.694 30.300 0.007 0.000 0.846 56 R HN 0.359 nan 8.270 nan 0.000 0.431 57 G N 0.100 108.908 108.800 0.013 0.000 2.432 57 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.219 57 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.219 57 G C 1.439 176.352 174.900 0.021 0.000 1.135 57 G CA 0.699 45.811 45.100 0.020 0.000 0.767 57 G HN 0.141 nan 8.290 nan 0.000 0.550 58 V N 1.570 121.493 119.914 0.014 0.000 2.261 58 V HA -0.145 3.975 4.120 -0.000 0.000 0.246 58 V C 3.330 179.430 176.094 0.011 0.000 1.047 58 V CA 2.042 64.349 62.300 0.013 0.000 1.015 58 V CB -1.060 30.766 31.823 0.005 0.000 0.642 58 V HN 0.463 nan 8.190 nan 0.000 0.446 59 A N 0.167 122.991 122.820 0.007 0.000 1.892 59 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 59 A C 2.443 180.026 177.584 -0.001 0.000 1.188 59 A CA 2.575 54.614 52.037 0.003 0.000 0.631 59 A CB -0.985 18.016 19.000 0.001 0.000 0.822 59 A HN 0.612 nan 8.150 nan 0.000 0.447 60 A N -1.055 121.765 122.820 0.001 0.000 1.883 60 A HA 0.036 4.356 4.320 -0.000 0.000 0.217 60 A C 1.752 179.327 177.584 -0.015 0.000 1.186 60 A CA 1.848 53.880 52.037 -0.007 0.000 0.624 60 A CB -1.293 17.708 19.000 0.001 0.000 0.822 60 A HN 0.461 nan 8.150 nan 0.000 0.444 64 L N 0.281 121.498 121.223 -0.009 0.000 2.323 64 L HA 0.574 4.914 4.340 -0.000 0.000 0.265 64 L C -0.577 176.291 176.870 -0.004 0.000 1.012 64 L CA -1.264 53.573 54.840 -0.004 0.000 0.820 64 L CB 1.832 43.892 42.059 0.001 0.000 1.334 64 L HN -0.056 nan 8.230 nan 0.000 0.427 65 D N 2.045 122.444 120.400 -0.002 0.000 2.362 65 D HA 0.089 4.729 4.640 -0.000 0.000 0.242 65 D C -1.496 174.804 176.300 0.000 0.000 1.132 65 D CA -1.297 52.702 54.000 -0.001 0.000 0.907 65 D CB 1.096 41.895 40.800 -0.001 0.000 1.195 65 D HN 0.276 nan 8.370 nan 0.000 0.429 66 P HA -0.196 nan 4.420 nan 0.000 0.216 66 P C 1.282 178.583 177.300 0.002 0.000 1.150 66 P CA 1.423 64.524 63.100 0.001 0.000 0.837 66 P CB 0.119 31.820 31.700 0.001 0.000 0.786 67 S N -0.430 115.271 115.700 0.002 0.000 2.419 67 S HA -0.213 4.257 4.470 -0.000 0.000 0.235 67 S C 2.123 176.725 174.600 0.003 0.000 1.019 67 S CA 1.062 59.264 58.200 0.002 0.000 0.982 67 S CB -1.137 62.064 63.200 0.002 0.000 0.789 67 S HN 0.229 nan 8.310 nan 0.000 0.490 68 Q N -0.031 119.771 119.800 0.003 0.000 2.137 68 Q HA 0.155 4.495 4.340 -0.000 0.000 0.198 68 Q C 2.000 178.004 176.000 0.006 0.000 0.960 68 Q CA 0.872 56.677 55.803 0.005 0.000 0.847 68 Q CB -0.142 28.599 28.738 0.005 0.000 0.915 68 Q HN 0.476 nan 8.270 nan 0.000 0.448 69 I N 0.232 120.804 120.570 0.005 0.000 2.394 69 I HA -0.191 3.979 4.170 -0.000 0.000 0.251 69 I C 2.179 178.299 176.117 0.004 0.000 1.136 69 I CA 1.046 62.349 61.300 0.005 0.000 1.425 69 I CB -0.930 37.072 38.000 0.003 0.000 1.079 69 I HN 0.058 nan 8.210 nan 0.000 0.425 70 V N 1.244 121.160 119.914 0.004 0.000 2.343 70 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 70 V C 2.679 178.775 176.094 0.004 0.000 1.051 70 V CA 2.015 64.317 62.300 0.004 0.000 1.036 70 V CB -1.397 30.428 31.823 0.003 0.000 0.654 70 V HN 0.491 nan 8.190 nan 0.000 0.451 71 G N -0.384 108.419 108.800 0.005 0.000 2.408 71 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 71 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 71 G C 1.591 176.496 174.900 0.008 0.000 1.150 71 G CA 0.804 45.908 45.100 0.006 0.000 0.776 71 G HN 0.459 nan 8.290 nan 0.000 0.542 72 L N 0.135 121.363 121.223 0.009 0.000 2.027 72 L HA -0.058 4.281 4.340 -0.000 0.000 0.206 72 L C 2.974 179.849 176.870 0.009 0.000 1.074 72 L CA 0.454 55.300 54.840 0.011 0.000 0.745 72 L CB -0.490 41.576 42.059 0.012 0.000 0.898 72 L HN 0.075 nan 8.230 nan 0.000 0.433 73 V N -0.307 119.610 119.914 0.006 0.000 2.427 73 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 73 V C 2.111 178.207 176.094 0.004 0.000 1.051 73 V CA 1.742 64.044 62.300 0.003 0.000 1.048 73 V CB -0.525 31.299 31.823 0.001 0.000 0.666 73 V HN 0.416 nan 8.190 nan 0.000 0.456 74 D N -0.141 120.262 120.400 0.005 0.000 2.116 74 D HA -0.223 4.417 4.640 -0.000 0.000 0.193 74 D C 2.162 178.466 176.300 0.007 0.000 0.998 74 D CA 1.719 55.722 54.000 0.005 0.000 0.836 74 D CB -0.203 40.600 40.800 0.005 0.000 0.951 74 D HN 0.643 nan 8.370 nan 0.000 0.449 75 E N 0.345 120.550 120.200 0.008 0.000 2.058 75 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 75 E C 2.288 178.895 176.600 0.011 0.000 0.997 75 E CA 0.792 57.198 56.400 0.011 0.000 0.801 75 E CB -0.149 29.559 29.700 0.014 0.000 0.746 75 E HN 0.239 nan 8.360 nan 0.000 0.450 76 L N 0.624 121.854 121.223 0.011 0.000 2.027 76 L HA -0.147 4.193 4.340 -0.000 0.000 0.206 76 L C 2.848 179.722 176.870 0.007 0.000 1.074 76 L CA 1.572 56.418 54.840 0.010 0.000 0.745 76 L CB -0.592 41.471 42.059 0.007 0.000 0.898 76 L HN 0.288 nan 8.230 nan 0.000 0.433 77 E N 0.617 120.820 120.200 0.005 0.000 2.085 77 E HA -0.313 4.037 4.350 -0.000 0.000 0.194 77 E C 2.080 178.683 176.600 0.005 0.000 0.994 77 E CA 1.609 58.011 56.400 0.004 0.000 0.801 77 E CB 0.022 29.723 29.700 0.003 0.000 0.743 77 E HN 0.458 nan 8.360 nan 0.000 0.453 78 E N 0.074 120.277 120.200 0.006 0.000 2.204 78 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 78 E C 1.819 178.423 176.600 0.006 0.000 0.990 78 E CA 0.686 57.090 56.400 0.006 0.000 0.821 78 E CB 0.118 29.822 29.700 0.006 0.000 0.750 78 E HN 0.170 nan 8.360 nan 0.000 0.477 79 R N -0.962 119.543 120.500 0.008 0.000 2.310 79 R HA 0.090 4.430 4.340 -0.000 0.000 0.202 79 R C 1.006 177.310 176.300 0.008 0.000 0.933 79 R CA 0.499 56.604 56.100 0.009 0.000 1.054 79 R CB 0.478 30.785 30.300 0.012 0.000 0.985 79 R HN 0.252 nan 8.270 nan 0.000 0.489 80 G N 1.240 110.043 108.800 0.006 0.000 2.176 80 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.252 80 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.252 80 G C 0.509 175.412 174.900 0.005 0.000 1.024 80 G CA 0.066 45.169 45.100 0.005 0.000 0.755 80 G HN 0.291 nan 8.290 nan 0.000 0.507 81 L N -1.060 120.167 121.223 0.006 0.000 2.354 81 L HA 0.379 4.719 4.340 -0.000 0.000 0.212 81 L C 1.413 178.284 176.870 0.001 0.000 1.091 81 L CA 0.986 55.830 54.840 0.006 0.000 0.828 81 L CB 0.093 42.158 42.059 0.011 0.000 0.973 81 L HN 0.488 nan 8.230 nan 0.000 0.461 82 V N -3.644 116.270 119.914 0.000 0.000 3.130 82 V HA 0.681 4.801 4.120 -0.000 0.000 0.310 82 V C -0.636 175.457 176.094 -0.001 0.000 1.158 82 V CA -0.830 61.468 62.300 -0.003 0.000 1.029 82 V CB 2.519 34.339 31.823 -0.006 0.000 1.057 82 V HN -0.265 nan 8.190 nan 0.000 0.436 83 V N 2.104 122.017 119.914 -0.002 0.000 2.604 83 V HA 0.619 4.739 4.120 -0.000 0.000 0.305 83 V C -0.022 176.071 176.094 -0.002 0.000 1.043 83 V CA -0.640 61.659 62.300 -0.001 0.000 0.888 83 V CB 1.737 33.559 31.823 -0.001 0.000 0.995 83 V HN 1.053 nan 8.190 nan 0.000 0.429 84 R N 2.074 122.573 120.500 -0.001 0.000 2.368 84 R HA 0.687 5.027 4.340 -0.000 0.000 0.302 84 R C -0.360 175.940 176.300 -0.001 0.000 1.002 84 R CA 0.036 56.136 56.100 -0.001 0.000 0.929 84 R CB 1.521 31.821 30.300 -0.000 0.000 1.073 84 R HN 0.858 nan 8.270 nan 0.000 0.464 85 T N 3.018 117.571 114.554 -0.001 0.000 2.838 85 T HA 0.467 4.817 4.350 -0.000 0.000 0.292 85 T C -1.249 173.450 174.700 -0.001 0.000 1.113 85 T CA -0.720 61.379 62.100 -0.001 0.000 1.008 85 T CB 0.916 69.784 68.868 -0.001 0.000 1.259 85 T HN 0.391 nan 8.240 nan 0.000 0.520 86 L N 2.562 123.785 121.223 -0.001 0.000 2.309 86 L HA 0.445 4.785 4.340 -0.000 0.000 0.282 86 L C -0.366 176.504 176.870 -0.000 0.000 1.036 86 L CA -0.955 53.884 54.840 -0.000 0.000 0.806 86 L CB 1.501 43.560 42.059 -0.000 0.000 1.220 86 L HN 0.699 nan 8.230 nan 0.000 0.429 87 D N 4.710 125.110 120.400 -0.000 0.000 2.338 87 D HA 0.212 4.852 4.640 -0.000 0.000 0.255 87 D C -2.203 174.097 176.300 -0.000 0.000 1.237 87 D CA -1.181 52.819 54.000 -0.000 0.000 0.883 87 D CB 0.914 41.714 40.800 0.000 0.000 1.087 87 D HN 0.127 nan 8.370 nan 0.000 0.485 92 R N 0.999 121.500 120.500 0.001 0.000 2.189 92 R HA 0.115 4.455 4.340 -0.000 0.000 0.218 92 R C -0.118 176.183 176.300 0.002 0.000 1.074 92 R CA 0.843 56.944 56.100 0.001 0.000 0.991 92 R CB 0.179 30.480 30.300 0.002 0.000 0.883 92 R HN 0.013 nan 8.270 nan 0.000 0.457 93 N N 1.561 120.262 118.700 0.002 0.000 2.422 93 N HA 0.084 4.824 4.740 -0.000 0.000 0.266 93 N C -1.231 174.280 175.510 0.001 0.000 1.007 93 N CA 0.015 53.066 53.050 0.002 0.000 0.941 93 N CB 1.706 40.194 38.487 0.002 0.000 1.115 93 N HN 0.024 nan 8.380 nan 0.000 0.492 94 K N 2.175 122.576 120.400 0.001 0.000 2.211 94 K HA 0.439 4.759 4.320 -0.000 0.000 0.275 94 K C -0.244 176.356 176.600 0.000 0.000 1.024 94 K CA -0.380 55.908 56.287 0.001 0.000 0.887 94 K CB 1.316 33.817 32.500 0.001 0.000 1.084 94 K HN 0.289 nan 8.250 nan 0.000 0.463 95 L N 4.862 126.084 121.223 -0.000 0.000 2.309 95 L HA 0.505 4.845 4.340 -0.000 0.000 0.282 95 L C -0.305 176.564 176.870 -0.002 0.000 1.036 95 L CA -0.831 54.008 54.840 -0.001 0.000 0.806 95 L CB 1.001 43.059 42.059 -0.002 0.000 1.220 95 L HN 0.465 nan 8.230 nan 0.000 0.429 96 I N 2.779 123.347 120.570 -0.004 0.000 2.355 96 I HA 0.586 4.756 4.170 -0.000 0.000 0.288 96 I C -0.088 176.024 176.117 -0.008 0.000 0.999 96 I CA -0.296 61.001 61.300 -0.005 0.000 1.163 96 I CB 1.745 39.741 38.000 -0.006 0.000 1.316 96 I HN 0.620 nan 8.210 nan 0.000 0.454 97 A N 5.003 127.819 122.820 -0.007 0.000 2.343 97 A HA 0.860 5.180 4.320 -0.000 0.000 0.308 97 A C -0.089 177.490 177.584 -0.009 0.000 1.092 97 A CA -0.636 51.396 52.037 -0.009 0.000 0.751 97 A CB 1.264 20.260 19.000 -0.007 0.000 1.203 97 A HN 0.794 nan 8.150 nan 0.000 0.452 98 A N 2.154 124.967 122.820 -0.012 0.000 2.462 98 A HA 0.545 4.865 4.320 -0.000 0.000 0.243 98 A C 0.992 178.572 177.584 -0.007 0.000 1.076 98 A CA 0.657 52.687 52.037 -0.011 0.000 0.773 98 A CB -0.338 18.653 19.000 -0.016 0.000 1.010 98 A HN 1.618 nan 8.150 nan 0.000 0.493 99 T N -0.548 114.004 114.554 -0.004 0.000 2.862 99 T HA 0.367 4.717 4.350 -0.000 0.000 0.276 99 T C 0.961 175.661 174.700 -0.000 0.000 0.974 99 T CA 0.340 62.439 62.100 -0.001 0.000 0.966 99 T CB 0.877 69.745 68.868 0.000 0.000 1.072 99 T HN 0.664 nan 8.240 nan 0.000 0.538 100 E N 0.424 120.625 120.200 0.001 0.000 2.118 100 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 100 E C 1.773 178.376 176.600 0.004 0.000 0.992 100 E CA 1.658 58.059 56.400 0.002 0.000 0.804 100 E CB -0.458 29.243 29.700 0.002 0.000 0.741 100 E HN 0.748 nan 8.360 nan 0.000 0.458 101 E N -0.389 119.814 120.200 0.005 0.000 2.072 101 E HA 0.001 4.351 4.350 -0.000 0.000 0.191 101 E C 1.986 178.592 176.600 0.010 0.000 0.985 101 E CA 1.266 57.670 56.400 0.008 0.000 0.801 101 E CB -0.818 28.887 29.700 0.007 0.000 0.750 101 E HN 0.425 nan 8.360 nan 0.000 0.452 102 G N 0.772 109.576 108.800 0.008 0.000 2.446 102 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.217 102 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.217 102 G C 1.502 176.407 174.900 0.009 0.000 1.168 102 G CA 0.816 45.921 45.100 0.008 0.000 0.771 102 G HN 0.143 nan 8.290 nan 0.000 0.551 103 R N -0.327 120.176 120.500 0.005 0.000 2.096 103 R HA 0.033 4.372 4.340 -0.000 0.000 0.235 103 R C 2.668 178.977 176.300 0.015 0.000 1.127 103 R CA 1.049 57.153 56.100 0.005 0.000 0.968 103 R CB -0.247 30.054 30.300 0.001 0.000 0.861 103 R HN 0.253 nan 8.270 nan 0.000 0.440 104 R N 0.590 121.099 120.500 0.015 0.000 2.075 104 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 104 R C 2.205 178.522 176.300 0.027 0.000 1.126 104 R CA 1.085 57.196 56.100 0.018 0.000 0.963 104 R CB -0.241 30.067 30.300 0.014 0.000 0.858 104 R HN 0.084 nan 8.270 nan 0.000 0.435 105 L N 1.074 122.316 121.223 0.031 0.000 2.056 105 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 105 L C 2.379 179.295 176.870 0.075 0.000 1.078 105 L CA 1.687 56.554 54.840 0.045 0.000 0.749 105 L CB -0.485 41.600 42.059 0.044 0.000 0.901 105 L HN 0.093 nan 8.230 nan 0.000 0.433 106 R N -0.440 120.104 120.500 0.072 0.000 2.091 106 R HA -0.193 4.147 4.340 -0.000 0.000 0.238 106 R C 1.793 178.164 176.300 0.119 0.000 1.136 106 R CA 1.988 58.150 56.100 0.104 0.000 0.959 106 R CB -0.391 29.925 30.300 0.026 0.000 0.856 106 R HN 0.451 nan 8.270 nan 0.000 0.437 107 D N 0.223 120.664 120.400 0.068 0.000 2.097 107 D HA -0.164 4.476 4.640 -0.000 0.000 0.195 107 D C 1.517 177.849 176.300 0.054 0.000 0.989 107 D CA 1.498 55.532 54.000 0.056 0.000 0.827 107 D CB -0.502 40.318 40.800 0.033 0.000 0.966 107 D HN 0.336 nan 8.370 nan 0.000 0.456 108 D N 0.251 120.678 120.400 0.045 0.000 2.097 108 D HA -0.105 4.535 4.640 -0.000 0.000 0.195 108 D C 1.954 178.265 176.300 0.019 0.000 0.989 108 D CA 1.805 55.821 54.000 0.027 0.000 0.827 108 D CB -0.063 40.749 40.800 0.020 0.000 0.966 108 D HN 0.088 nan 8.370 nan 0.000 0.456 109 A N 0.145 122.994 122.820 0.049 0.000 1.908 109 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 109 A C 2.104 179.651 177.584 -0.062 0.000 1.181 109 A CA 2.101 54.135 52.037 -0.005 0.000 0.627 109 A CB -0.715 18.355 19.000 0.117 0.000 0.818 109 A HN 0.208 nan 8.150 nan 0.000 0.445 110 K N 0.435 120.900 120.400 0.108 0.000 2.063 110 K HA -0.045 4.275 4.320 -0.000 0.000 0.208 110 K C 1.924 178.522 176.600 -0.004 0.000 1.048 110 K CA 1.831 58.181 56.287 0.105 0.000 0.928 110 K CB -0.649 31.944 32.500 0.155 0.000 0.713 110 K HN 0.331 nan 8.250 nan 0.000 0.442 111 A N 0.839 123.656 122.820 -0.005 0.000 1.902 111 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 111 A C 2.121 179.671 177.584 -0.057 0.000 1.181 111 A CA 1.651 53.677 52.037 -0.019 0.000 0.623 111 A CB -0.447 18.550 19.000 -0.006 0.000 0.818 111 A HN 0.396 nan 8.150 nan 0.000 0.443 112 R N -0.697 119.751 120.500 -0.085 0.000 2.092 112 R HA -0.041 4.299 4.340 -0.000 0.000 0.231 112 R C 1.997 178.188 176.300 -0.181 0.000 1.119 112 R CA 1.319 57.351 56.100 -0.113 0.000 0.970 112 R CB -0.571 29.659 30.300 -0.116 0.000 0.864 112 R HN 0.381 nan 8.270 nan 0.000 0.440 113 V N 1.743 121.497 119.914 -0.268 0.000 2.295 113 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 113 V C 1.584 177.390 176.094 -0.480 0.000 1.049 113 V CA 1.939 63.986 62.300 -0.421 0.000 1.024 113 V CB -0.434 31.098 31.823 -0.486 0.000 0.648 113 V HN 0.230 nan 8.190 nan 0.000 0.447 114 D N 0.449 120.708 120.400 -0.235 0.000 2.144 114 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 114 D C 2.195 178.476 176.300 -0.031 0.000 0.984 114 D CA 1.661 55.609 54.000 -0.087 0.000 0.834 114 D CB -0.303 40.504 40.800 0.011 0.000 0.955 114 D HN 0.448 nan 8.370 nan 0.000 0.465 115 A N 0.856 123.646 122.820 -0.051 0.000 1.930 115 A HA 0.029 4.349 4.320 -0.000 0.000 0.217 115 A C 2.297 179.884 177.584 0.006 0.000 1.175 115 A CA 1.918 53.950 52.037 -0.008 0.000 0.627 115 A CB -0.598 18.390 19.000 -0.019 0.000 0.815 115 A HN 0.223 nan 8.150 nan 0.000 0.443 116 A N -0.397 122.391 122.820 -0.055 0.000 1.877 116 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 116 A C 1.904 179.563 177.584 0.125 0.000 1.186 116 A CA 1.731 53.764 52.037 -0.007 0.000 0.620 116 A CB -1.110 17.836 19.000 -0.090 0.000 0.822 116 A HN 0.751 nan 8.150 nan 0.000 0.443 117 H N -1.073 118.064 119.070 0.110 0.000 2.352 117 H HA -0.107 4.449 4.556 -0.000 0.000 0.299 117 H C 2.426 177.927 175.328 0.288 0.000 1.097 117 H CA 0.504 56.691 56.048 0.231 0.000 1.311 117 H CB -0.142 29.785 29.762 0.275 0.000 1.377 117 H HN 0.544 nan 8.280 nan 0.000 0.504 118 G N 0.756 109.741 108.800 0.308 0.000 2.446 118 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 118 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 118 G C 1.662 176.660 174.900 0.164 0.000 1.168 118 G CA 0.625 45.858 45.100 0.222 0.000 0.771 118 G HN 0.321 nan 8.290 nan 0.000 0.551 119 R N -1.169 119.398 120.500 0.112 0.000 2.081 119 R HA -0.075 4.265 4.340 -0.000 0.000 0.235 119 R C 2.341 178.633 176.300 -0.013 0.000 1.131 119 R CA 1.307 57.431 56.100 0.040 0.000 0.960 119 R CB -0.489 29.823 30.300 0.020 0.000 0.856 119 R HN 0.479 nan 8.270 nan 0.000 0.436 120 Y N -0.630 119.620 120.300 -0.084 0.000 2.314 120 Y HA -0.093 4.457 4.550 -0.000 0.000 0.293 120 Y C 1.167 176.841 175.900 -0.377 0.000 1.129 120 Y CA 1.316 59.251 58.100 -0.274 0.000 1.201 120 Y CB 0.253 38.455 38.460 -0.429 0.000 0.999 120 Y HN -0.067 nan 8.280 nan 0.000 0.541 121 F N -0.103 119.945 119.950 0.164 0.000 2.641 121 F HA 0.145 4.672 4.527 -0.000 0.000 0.302 121 F C 0.653 176.481 175.800 0.046 0.000 1.098 121 F CA -0.523 57.536 58.000 0.097 0.000 1.318 121 F CB -0.092 38.959 39.000 0.086 0.000 1.035 121 F HN -0.172 nan 8.300 nan 0.000 0.551 122 E N 0.850 121.128 120.200 0.129 0.000 2.558 122 E HA 0.269 4.619 4.350 -0.000 0.000 0.255 122 E C 1.234 177.868 176.600 0.058 0.000 0.968 122 E CA 1.192 57.635 56.400 0.070 0.000 0.939 122 E CB 0.314 30.020 29.700 0.010 0.000 0.921 122 E HN 0.462 nan 8.360 nan 0.000 0.477 123 G N 3.957 112.792 108.800 0.058 0.000 2.258 123 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.233 123 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.233 123 G C 0.282 175.218 174.900 0.062 0.000 1.006 123 G CA 0.035 45.162 45.100 0.046 0.000 0.620 123 G HN 0.538 nan 8.290 nan 0.000 0.511 124 I N 3.010 123.639 120.570 0.099 0.000 2.331 124 I HA 0.349 4.519 4.170 -0.000 0.000 0.292 124 I C -1.911 174.242 176.117 0.060 0.000 0.998 124 I CA -2.190 59.166 61.300 0.094 0.000 1.267 124 I CB 1.442 39.537 38.000 0.157 0.000 1.386 124 I HN -0.115 nan 8.210 nan 0.000 0.476 125 P HA 0.012 nan 4.420 nan 0.000 0.266 125 P C 0.032 177.330 177.300 -0.003 0.000 1.195 125 P CA -0.037 63.072 63.100 0.015 0.000 0.768 125 P CB 0.591 32.296 31.700 0.009 0.000 0.838 126 D N 0.873 121.270 120.400 -0.004 0.000 2.133 126 D HA -0.162 4.478 4.640 -0.000 0.000 0.195 126 D C 1.822 178.099 176.300 -0.039 0.000 0.997 126 D CA 2.178 56.164 54.000 -0.022 0.000 0.840 126 D CB -0.754 40.040 40.800 -0.009 0.000 0.947 126 D HN 0.504 nan 8.370 nan 0.000 0.452 127 T N -1.600 112.939 114.554 -0.025 0.000 2.833 127 T HA -0.091 4.259 4.350 -0.000 0.000 0.269 127 T C 2.161 176.839 174.700 -0.037 0.000 1.054 127 T CA 0.940 63.024 62.100 -0.027 0.000 1.135 127 T CB -0.629 68.230 68.868 -0.015 0.000 0.869 127 T HN -0.004 nan 8.240 nan 0.000 0.466 128 V N 1.206 121.098 119.914 -0.036 0.000 2.379 128 V HA -0.088 4.032 4.120 -0.000 0.000 0.245 128 V C 2.942 178.987 176.094 -0.082 0.000 1.044 128 V CA 1.204 63.480 62.300 -0.040 0.000 1.036 128 V CB -0.569 31.244 31.823 -0.017 0.000 0.664 128 V HN 0.388 nan 8.190 nan 0.000 0.453 129 V N 0.865 120.702 119.914 -0.129 0.000 2.343 129 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 129 V C 2.320 178.295 176.094 -0.199 0.000 1.051 129 V CA 2.148 64.293 62.300 -0.258 0.000 1.036 129 V CB -0.923 30.676 31.823 -0.373 0.000 0.654 129 V HN 0.563 nan 8.190 nan 0.000 0.451 130 N N -0.102 118.521 118.700 -0.128 0.000 2.166 130 N HA -0.125 4.615 4.740 -0.000 0.000 0.186 130 N C 1.278 176.745 175.510 -0.071 0.000 1.019 130 N CA 0.775 53.770 53.050 -0.091 0.000 0.856 130 N CB -0.303 38.149 38.487 -0.060 0.000 0.993 130 N HN 0.728 nan 8.380 nan 0.000 0.426 134 D N 0.911 121.296 120.400 -0.025 0.000 2.104 134 D HA -0.119 4.521 4.640 -0.000 0.000 0.194 134 D C 1.386 177.688 176.300 0.005 0.000 0.994 134 D CA 2.343 56.338 54.000 -0.008 0.000 0.830 134 D CB -0.391 40.401 40.800 -0.013 0.000 0.959 134 D HN 0.318 nan 8.370 nan 0.000 0.452 135 T N 1.230 115.782 114.554 -0.004 0.000 2.652 135 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 135 T C 2.243 176.950 174.700 0.011 0.000 1.039 135 T CA 0.749 62.850 62.100 0.001 0.000 1.153 135 T CB -0.405 68.460 68.868 -0.005 0.000 0.863 135 T HN 0.127 nan 8.240 nan 0.000 0.428 136 L N 0.642 121.872 121.223 0.013 0.000 2.083 136 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 136 L C 2.922 179.831 176.870 0.065 0.000 1.083 136 L CA 1.289 56.144 54.840 0.025 0.000 0.752 136 L CB -0.602 41.468 42.059 0.019 0.000 0.899 136 L HN 0.316 nan 8.230 nan 0.000 0.433 137 Q N -0.302 119.556 119.800 0.095 0.000 2.170 137 Q HA -0.192 4.148 4.340 -0.000 0.000 0.203 137 Q C 2.417 178.512 176.000 0.158 0.000 0.976 137 Q CA 1.825 57.744 55.803 0.192 0.000 0.858 137 Q CB -0.140 28.670 28.738 0.121 0.000 0.907 137 Q HN 0.612 nan 8.270 nan 0.000 0.433 138 S N -0.223 115.520 115.700 0.072 0.000 2.474 138 S HA -0.082 4.388 4.470 -0.000 0.000 0.235 138 S C 1.717 176.330 174.600 0.022 0.000 0.997 138 S CA 0.709 58.933 58.200 0.040 0.000 0.949 138 S CB -0.163 63.046 63.200 0.015 0.000 0.766 138 S HN 0.302 nan 8.310 nan 0.000 0.517 139 I N 1.017 121.596 120.570 0.015 0.000 2.729 139 I HA 0.200 4.370 4.170 -0.000 0.000 0.256 139 I C 2.889 178.961 176.117 -0.075 0.000 1.115 139 I CA 0.730 62.016 61.300 -0.024 0.000 1.446 139 I CB -0.481 37.504 38.000 -0.025 0.000 1.176 139 I HN 0.373 nan 8.210 nan 0.000 0.446 140 A N 0.540 123.300 122.820 -0.100 0.000 2.066 140 A HA 0.019 4.339 4.320 -0.000 0.000 0.218 140 A C 0.676 177.874 177.584 -0.643 0.000 1.157 140 A CA 1.107 52.936 52.037 -0.346 0.000 0.670 140 A CB -0.376 18.414 19.000 -0.349 0.000 0.804 140 A HN 0.402 nan 8.150 nan 0.000 0.453 141 F N -0.644 119.294 119.950 -0.021 0.000 2.769 141 F HA 0.310 4.837 4.527 -0.000 0.000 0.358 141 F C -1.778 173.989 175.800 -0.055 0.000 1.285 141 F CA -1.667 56.318 58.000 -0.025 0.000 1.199 141 F CB 1.534 40.531 39.000 -0.006 0.000 1.558 141 F HN 0.023 nan 8.300 nan 0.000 0.583 142 P HA -0.096 nan 4.420 nan 0.000 0.223 142 P C 1.189 178.423 177.300 -0.110 0.000 1.151 142 P CA 1.412 64.490 63.100 -0.036 0.000 0.787 142 P CB 0.228 31.895 31.700 -0.057 0.000 0.788 143 T N -3.616 110.847 114.554 -0.153 0.000 3.571 143 T HA 0.244 4.594 4.350 -0.000 0.000 0.217 143 T C 0.418 174.756 174.700 -0.604 0.000 0.925 143 T CA -0.044 61.766 62.100 -0.484 0.000 1.376 143 T CB -0.366 68.192 68.868 -0.516 0.000 1.375 143 T HN -0.117 nan 8.240 nan 0.000 0.404 144 F N 0.413 120.411 119.950 0.081 0.000 2.579 144 F HA 0.758 5.285 4.527 -0.000 0.000 0.324 144 F C 0.109 175.933 175.800 0.041 0.000 1.058 144 F CA -1.428 56.599 58.000 0.044 0.000 0.944 144 F CB 2.003 41.017 39.000 0.023 0.000 1.245 144 F HN 0.072 nan 8.300 nan 0.000 0.477 145 V N 0.000 119.989 119.914 0.125 0.000 2.409 145 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 145 V CA 0.000 62.194 62.300 -0.177 0.000 1.235 145 V CB 0.000 31.657 31.823 -0.277 0.000 1.184 145 V HN 0.000 nan 8.190 nan 0.000 0.556