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 1lnw_1_H DATA FIRST_RESID 2 DATA SEQUENCE NYPVNPDLXP ALXAVFQHVR TRIQSELDCQ RLDLTPPDVH VLKLIDEQRG DATA SEQUENCE LNLQDLGRQX CRDKALITRK IRELEGRNLV RRERNPSDQR SFQLFLTDEG DATA SEQUENCE LAIHQHAEAI XSRVHDELFA PLTPVEQATL VHLLDQCLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.420 175.510 -0.149 0.000 1.280 2 N CA 0.000 52.979 53.050 -0.118 0.000 0.885 2 N CB 0.000 38.453 38.487 -0.056 0.000 1.341 3 Y N 0.684 120.985 120.300 0.001 0.000 2.335 3 Y HA 0.253 4.803 4.550 -0.000 0.000 0.348 3 Y C -1.471 174.430 175.900 0.001 0.000 1.280 3 Y CA -1.041 57.060 58.100 0.001 0.000 1.504 3 Y CB -0.469 37.992 38.460 0.002 0.000 1.366 3 Y HN 0.284 nan 8.280 nan 0.000 0.621 4 P HA 0.105 nan 4.420 nan 0.000 0.268 4 P C -1.201 176.146 177.300 0.080 0.000 1.204 4 P CA -0.166 62.986 63.100 0.087 0.000 0.768 4 P CB 0.477 32.219 31.700 0.070 0.000 0.842 5 V N 3.719 123.665 119.914 0.052 0.000 2.364 5 V HA 0.124 4.244 4.120 -0.000 0.000 0.272 5 V C 0.595 176.703 176.094 0.024 0.000 1.036 5 V CA -0.699 61.624 62.300 0.039 0.000 0.880 5 V CB 0.593 32.435 31.823 0.033 0.000 0.991 5 V HN 0.604 nan 8.190 nan 0.000 0.460 6 N N 7.528 126.238 118.700 0.016 0.000 2.411 6 N HA 0.093 4.833 4.740 -0.000 0.000 0.261 6 N C -1.540 173.973 175.510 0.004 0.000 1.248 6 N CA -0.892 52.163 53.050 0.007 0.000 0.885 6 N CB 1.196 39.682 38.487 -0.001 0.000 1.062 6 N HN 0.277 nan 8.380 nan 0.000 0.471 7 P HA -0.067 nan 4.420 nan 0.000 0.221 7 P C 0.078 177.376 177.300 -0.002 0.000 1.145 7 P CA 0.909 64.011 63.100 0.003 0.000 0.795 7 P CB 0.266 31.968 31.700 0.004 0.000 0.775 8 D N -1.222 119.174 120.400 -0.006 0.000 2.277 8 D HA 0.008 4.648 4.640 -0.000 0.000 0.208 8 D C 1.170 177.459 176.300 -0.019 0.000 0.962 8 D CA 0.332 54.325 54.000 -0.012 0.000 0.865 8 D CB -0.364 40.428 40.800 -0.014 0.000 0.939 8 D HN 0.186 nan 8.370 nan 0.000 0.510 12 A N 0.409 123.202 122.820 -0.047 0.000 1.902 12 A HA 0.032 4.352 4.320 -0.000 0.000 0.217 12 A C 1.252 178.767 177.584 -0.116 0.000 1.181 12 A CA 1.141 53.139 52.037 -0.065 0.000 0.623 12 A CB -0.774 18.190 19.000 -0.059 0.000 0.818 12 A HN 0.251 nan 8.150 nan 0.000 0.443 16 V N 0.537 120.436 119.914 -0.026 0.000 2.261 16 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 16 V C 2.233 178.413 176.094 0.143 0.000 1.047 16 V CA 2.470 64.783 62.300 0.022 0.000 1.015 16 V CB -1.134 30.630 31.823 -0.098 0.000 0.642 16 V HN 0.579 nan 8.190 nan 0.000 0.446 17 F N -0.579 119.410 119.950 0.066 0.000 2.120 17 F HA -0.262 4.265 4.527 0.000 0.000 0.300 17 F C 2.863 178.686 175.800 0.038 0.000 1.095 17 F CA 1.394 59.422 58.000 0.045 0.000 1.249 17 F CB -0.230 38.789 39.000 0.032 0.000 0.995 17 F HN 0.157 nan 8.300 nan 0.000 0.480 18 Q N 0.114 120.063 119.800 0.249 0.000 2.050 18 Q HA -0.260 4.080 4.340 -0.000 0.000 0.202 18 Q C 2.014 178.097 176.000 0.138 0.000 0.980 18 Q CA 1.942 57.838 55.803 0.155 0.000 0.840 18 Q CB -0.665 28.146 28.738 0.123 0.000 0.898 18 Q HN 0.488 nan 8.270 nan 0.000 0.424 19 H N -0.108 118.996 119.070 0.056 0.000 2.321 19 H HA -0.062 4.494 4.556 -0.000 0.000 0.300 19 H C 2.005 177.344 175.328 0.019 0.000 1.087 19 H CA 1.963 58.025 56.048 0.024 0.000 1.319 19 H CB -0.241 29.525 29.762 0.007 0.000 1.379 19 H HN 0.012 nan 8.280 nan 0.000 0.501 20 V N 1.046 120.910 119.914 -0.084 0.000 2.287 20 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 20 V C 2.750 178.782 176.094 -0.102 0.000 1.053 20 V CA 2.335 64.551 62.300 -0.139 0.000 1.027 20 V CB -0.648 31.202 31.823 0.044 0.000 0.646 20 V HN 0.434 nan 8.190 nan 0.000 0.447 21 R N -0.331 120.157 120.500 -0.020 0.000 2.091 21 R HA -0.183 4.157 4.340 -0.000 0.000 0.238 21 R C 2.347 178.620 176.300 -0.045 0.000 1.136 21 R CA 2.189 58.276 56.100 -0.021 0.000 0.959 21 R CB -0.509 29.795 30.300 0.007 0.000 0.856 21 R HN 0.570 nan 8.270 nan 0.000 0.437 22 T N 0.938 115.462 114.554 -0.050 0.000 2.708 22 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 22 T C 1.848 176.498 174.700 -0.082 0.000 1.037 22 T CA 1.144 63.216 62.100 -0.046 0.000 1.146 22 T CB -0.131 68.732 68.868 -0.009 0.000 0.865 22 T HN 0.266 nan 8.240 nan 0.000 0.435 23 R N 0.553 120.955 120.500 -0.164 0.000 2.075 23 R HA 0.110 4.450 4.340 -0.000 0.000 0.232 23 R C 2.518 178.753 176.300 -0.109 0.000 1.126 23 R CA 0.908 56.913 56.100 -0.158 0.000 0.963 23 R CB -0.818 29.321 30.300 -0.268 0.000 0.858 23 R HN 0.439 nan 8.270 nan 0.000 0.435 24 I N 1.089 121.599 120.570 -0.100 0.000 2.163 24 I HA -0.309 3.860 4.170 -0.000 0.000 0.243 24 I C 2.733 178.815 176.117 -0.058 0.000 1.085 24 I CA 1.308 62.568 61.300 -0.066 0.000 1.347 24 I CB -0.321 37.655 38.000 -0.039 0.000 1.044 24 I HN 0.142 nan 8.210 nan 0.000 0.408 25 Q N 0.489 120.260 119.800 -0.050 0.000 2.030 25 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 25 Q C 2.478 178.453 176.000 -0.040 0.000 0.986 25 Q CA 1.895 57.674 55.803 -0.039 0.000 0.843 25 Q CB -0.401 28.320 28.738 -0.029 0.000 0.904 25 Q HN 0.409 nan 8.270 nan 0.000 0.420 26 S N 0.978 116.654 115.700 -0.041 0.000 2.383 26 S HA -0.138 4.332 4.470 -0.000 0.000 0.229 26 S C 1.656 176.232 174.600 -0.041 0.000 1.030 26 S CA 1.040 59.219 58.200 -0.035 0.000 1.002 26 S CB -0.034 63.148 63.200 -0.031 0.000 0.829 26 S HN 0.332 nan 8.310 nan 0.000 0.467 27 E N 1.134 121.302 120.200 -0.053 0.000 2.107 27 E HA 0.038 4.388 4.350 -0.000 0.000 0.191 27 E C 2.086 178.641 176.600 -0.074 0.000 0.982 27 E CA 0.498 56.863 56.400 -0.059 0.000 0.809 27 E CB -0.372 29.287 29.700 -0.068 0.000 0.756 27 E HN 0.475 nan 8.360 nan 0.000 0.459 28 L N 1.155 122.331 121.223 -0.078 0.000 2.093 28 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 28 L C 1.830 178.657 176.870 -0.072 0.000 1.085 28 L CA 1.005 55.789 54.840 -0.093 0.000 0.755 28 L CB -0.320 41.693 42.059 -0.076 0.000 0.904 28 L HN -0.035 nan 8.230 nan 0.000 0.435 29 D N -0.589 119.782 120.400 -0.049 0.000 2.219 29 D HA -0.122 4.518 4.640 -0.000 0.000 0.205 29 D C 2.235 178.518 176.300 -0.028 0.000 0.970 29 D CA 0.955 54.935 54.000 -0.033 0.000 0.851 29 D CB -0.169 40.616 40.800 -0.024 0.000 0.943 29 D HN 0.371 nan 8.370 nan 0.000 0.488 30 C N 0.856 120.137 119.300 -0.031 0.000 2.446 30 C HA -0.057 4.403 4.460 -0.000 0.000 0.277 30 C C 2.147 177.129 174.990 -0.013 0.000 1.275 30 C CA 0.349 59.356 59.018 -0.019 0.000 1.727 30 C CB -0.498 27.232 27.740 -0.018 0.000 2.010 30 C HN 0.340 nan 8.230 nan 0.000 0.486 31 Q N 1.109 120.890 119.800 -0.031 0.000 2.415 31 Q HA -0.002 4.338 4.340 -0.000 0.000 0.206 31 Q C 0.830 176.823 176.000 -0.011 0.000 0.946 31 Q CA 0.249 56.044 55.803 -0.013 0.000 0.951 31 Q CB -0.664 28.010 28.738 -0.106 0.000 1.026 31 Q HN 0.845 nan 8.270 nan 0.000 0.510 32 R N -0.041 120.447 120.500 -0.019 0.000 3.225 32 R HA -0.193 4.147 4.340 -0.000 0.000 0.245 32 R C -0.266 176.026 176.300 -0.013 0.000 0.928 32 R CA 0.432 56.525 56.100 -0.012 0.000 0.632 32 R CB -2.532 27.769 30.300 0.002 0.000 1.038 32 R HN 0.281 nan 8.270 nan 0.000 0.461 33 L N -0.178 121.022 121.223 -0.038 0.000 2.509 33 L HA 0.057 4.397 4.340 -0.000 0.000 0.222 33 L C 0.964 177.822 176.870 -0.019 0.000 1.123 33 L CA 0.605 55.424 54.840 -0.035 0.000 0.856 33 L CB -0.307 41.702 42.059 -0.083 0.000 0.985 33 L HN 0.519 nan 8.230 nan 0.000 0.456 34 D N 1.576 121.964 120.400 -0.019 0.000 2.689 34 D HA -0.202 4.438 4.640 -0.000 0.000 0.237 34 D C -0.542 175.752 176.300 -0.010 0.000 1.148 34 D CA 0.742 54.734 54.000 -0.012 0.000 0.656 34 D CB -0.761 40.037 40.800 -0.004 0.000 1.050 34 D HN 0.227 nan 8.370 nan 0.000 0.426 35 L N 0.101 121.314 121.223 -0.017 0.000 2.370 35 L HA 0.512 4.852 4.340 -0.000 0.000 0.266 35 L C 1.002 177.865 176.870 -0.012 0.000 1.002 35 L CA -0.750 54.084 54.840 -0.010 0.000 0.818 35 L CB 2.145 44.199 42.059 -0.008 0.000 1.325 35 L HN 0.045 nan 8.230 nan 0.000 0.418 36 T N -2.448 112.104 114.554 -0.003 0.000 2.944 36 T HA 0.403 4.753 4.350 -0.000 0.000 0.284 36 T C -2.213 172.491 174.700 0.007 0.000 1.010 36 T CA -1.998 60.100 62.100 -0.003 0.000 1.025 36 T CB 1.919 70.787 68.868 -0.000 0.000 1.079 36 T HN 0.258 nan 8.240 nan 0.000 0.516 37 P HA -0.001 nan 4.420 nan 0.000 0.216 37 P C -1.583 175.745 177.300 0.047 0.000 1.150 37 P CA 1.084 64.191 63.100 0.012 0.000 0.843 37 P CB -1.071 30.625 31.700 -0.007 0.000 0.787 38 P HA -0.137 nan 4.420 nan 0.000 0.216 38 P C 1.135 178.485 177.300 0.083 0.000 1.153 38 P CA 1.437 64.586 63.100 0.082 0.000 0.848 38 P CB -0.372 31.352 31.700 0.040 0.000 0.787 39 D N -0.758 119.671 120.400 0.049 0.000 2.097 39 D HA -0.112 4.528 4.640 -0.000 0.000 0.195 39 D C 2.046 178.386 176.300 0.067 0.000 0.989 39 D CA 1.070 55.094 54.000 0.040 0.000 0.827 39 D CB -0.894 39.920 40.800 0.024 0.000 0.966 39 D HN -0.029 nan 8.370 nan 0.000 0.456 40 V N 0.763 120.725 119.914 0.080 0.000 2.332 40 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 40 V C 2.372 178.573 176.094 0.179 0.000 1.055 40 V CA 1.770 64.137 62.300 0.112 0.000 1.038 40 V CB -0.680 31.186 31.823 0.072 0.000 0.651 40 V HN 0.391 nan 8.190 nan 0.000 0.450 41 H N -0.647 118.447 119.070 0.040 0.000 2.353 41 H HA -0.143 4.413 4.556 -0.000 0.000 0.300 41 H C 2.272 177.609 175.328 0.015 0.000 1.090 41 H CA 1.616 57.685 56.048 0.034 0.000 1.327 41 H CB 0.286 30.057 29.762 0.016 0.000 1.383 41 H HN 0.278 nan 8.280 nan 0.000 0.508 42 V N 1.256 121.184 119.914 0.024 0.000 2.261 42 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 42 V C 2.716 178.772 176.094 -0.064 0.000 1.047 42 V CA 1.646 63.898 62.300 -0.080 0.000 1.015 42 V CB -0.549 31.242 31.823 -0.054 0.000 0.642 42 V HN 0.414 nan 8.190 nan 0.000 0.446 43 L N -0.069 121.146 121.223 -0.015 0.000 2.079 43 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 43 L C 2.562 179.293 176.870 -0.232 0.000 1.081 43 L CA 2.141 56.939 54.840 -0.070 0.000 0.752 43 L CB -0.707 41.379 42.059 0.045 0.000 0.896 43 L HN 0.361 nan 8.230 nan 0.000 0.433 44 K N 0.837 121.201 120.400 -0.060 0.000 2.025 44 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 44 K C 2.154 178.717 176.600 -0.062 0.000 1.049 44 K CA 1.204 57.480 56.287 -0.018 0.000 0.933 44 K CB -0.074 32.584 32.500 0.264 0.000 0.714 44 K HN 0.188 nan 8.250 nan 0.000 0.438 45 L N 0.786 121.979 121.223 -0.050 0.000 2.046 45 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 45 L C 2.445 179.246 176.870 -0.115 0.000 1.077 45 L CA 1.104 55.893 54.840 -0.085 0.000 0.747 45 L CB -0.404 41.557 42.059 -0.164 0.000 0.896 45 L HN 0.254 nan 8.230 nan 0.000 0.432 46 I N -0.194 120.291 120.570 -0.142 0.000 2.142 46 I HA -0.332 3.838 4.170 -0.000 0.000 0.240 46 I C 2.463 178.488 176.117 -0.153 0.000 1.078 46 I CA 1.663 62.871 61.300 -0.154 0.000 1.343 46 I CB -0.484 37.431 38.000 -0.141 0.000 1.046 46 I HN 0.399 nan 8.210 nan 0.000 0.405 47 D N 0.797 121.076 120.400 -0.202 0.000 2.149 47 D HA -0.250 4.390 4.640 -0.000 0.000 0.198 47 D C 1.975 178.221 176.300 -0.091 0.000 0.990 47 D CA 1.429 55.318 54.000 -0.185 0.000 0.839 47 D CB 0.114 40.659 40.800 -0.425 0.000 0.948 47 D HN 0.413 nan 8.370 nan 0.000 0.460 48 E N -0.424 119.729 120.200 -0.079 0.000 2.047 48 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 48 E C 0.384 176.968 176.600 -0.028 0.000 0.987 48 E CA 0.752 57.138 56.400 -0.023 0.000 0.799 48 E CB 0.225 29.923 29.700 -0.003 0.000 0.752 48 E HN 0.331 nan 8.360 nan 0.000 0.449 49 Q N 1.107 120.874 119.800 -0.056 0.000 2.626 49 Q HA 0.203 4.543 4.340 -0.000 0.000 0.239 49 Q C -0.933 175.007 176.000 -0.100 0.000 1.101 49 Q CA -0.337 55.429 55.803 -0.062 0.000 0.918 49 Q CB 1.312 30.011 28.738 -0.065 0.000 1.151 49 Q HN 0.047 nan 8.270 nan 0.000 0.531 50 R N 0.716 121.175 120.500 -0.068 0.000 2.538 50 R HA -0.015 4.325 4.340 -0.000 0.000 0.273 50 R C 0.839 177.017 176.300 -0.203 0.000 0.967 50 R CA 1.721 57.769 56.100 -0.086 0.000 1.101 50 R CB -0.002 30.329 30.300 0.053 0.000 0.908 50 R HN 0.886 nan 8.270 nan 0.000 0.411 51 G N 3.266 111.709 108.800 -0.594 0.000 2.168 51 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.263 51 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.263 51 G C 0.075 174.738 174.900 -0.395 0.000 0.977 51 G CA 0.232 44.922 45.100 -0.684 0.000 0.659 51 G HN 0.639 nan 8.290 nan 0.000 0.533 52 L N 1.661 122.690 121.223 -0.323 0.000 2.615 52 L HA 0.255 4.595 4.340 -0.000 0.000 0.284 52 L C 0.784 177.554 176.870 -0.165 0.000 1.237 52 L CA 0.153 54.877 54.840 -0.193 0.000 0.905 52 L CB 0.260 42.217 42.059 -0.170 0.000 1.149 52 L HN 0.516 nan 8.230 nan 0.000 0.499 53 N N 4.070 122.714 118.700 -0.094 0.000 2.493 53 N HA 0.002 4.742 4.740 -0.000 0.000 0.275 53 N C 0.758 176.253 175.510 -0.026 0.000 1.186 53 N CA -0.543 52.483 53.050 -0.041 0.000 0.978 53 N CB 1.013 39.490 38.487 -0.015 0.000 1.184 53 N HN 0.747 nan 8.380 nan 0.000 0.487 54 L N 1.425 122.659 121.223 0.018 0.000 2.042 54 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 54 L C 2.557 179.421 176.870 -0.010 0.000 1.076 54 L CA 1.776 56.616 54.840 -0.001 0.000 0.749 54 L CB -0.908 41.162 42.059 0.018 0.000 0.893 54 L HN 0.747 nan 8.230 nan 0.000 0.432 55 Q N -0.585 119.221 119.800 0.009 0.000 2.135 55 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 55 Q C 1.583 177.573 176.000 -0.016 0.000 0.981 55 Q CA 2.107 57.909 55.803 -0.000 0.000 0.856 55 Q CB -0.168 28.577 28.738 0.011 0.000 0.902 55 Q HN 0.618 nan 8.270 nan 0.000 0.425 56 D N 0.458 120.844 120.400 -0.024 0.000 2.137 56 D HA -0.118 4.522 4.640 -0.000 0.000 0.202 56 D C 2.052 178.322 176.300 -0.050 0.000 0.970 56 D CA 0.449 54.428 54.000 -0.034 0.000 0.837 56 D CB -0.224 40.554 40.800 -0.038 0.000 0.981 56 D HN 0.211 nan 8.370 nan 0.000 0.475 57 L N 1.470 122.656 121.223 -0.062 0.000 2.042 57 L HA -0.049 4.291 4.340 -0.000 0.000 0.210 57 L C 2.176 179.000 176.870 -0.078 0.000 1.076 57 L CA 2.054 56.843 54.840 -0.085 0.000 0.749 57 L CB -0.948 41.056 42.059 -0.091 0.000 0.893 57 L HN 0.037 nan 8.230 nan 0.000 0.432 58 G N -1.214 107.553 108.800 -0.056 0.000 2.422 58 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.218 58 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.218 58 G C 1.750 176.627 174.900 -0.038 0.000 1.146 58 G CA 0.787 45.859 45.100 -0.046 0.000 0.769 58 G HN 0.351 nan 8.290 nan 0.000 0.547 59 R N 0.481 120.961 120.500 -0.034 0.000 2.066 59 R HA 0.087 4.427 4.340 -0.000 0.000 0.232 59 R C 1.855 178.139 176.300 -0.027 0.000 1.131 59 R CA 0.628 56.712 56.100 -0.025 0.000 0.955 59 R CB -0.589 29.698 30.300 -0.020 0.000 0.851 59 R HN 0.460 nan 8.270 nan 0.000 0.432 63 R N 1.650 122.138 120.500 -0.021 0.000 2.673 63 R HA 0.412 4.752 4.340 -0.000 0.000 0.281 63 R C -0.704 175.582 176.300 -0.022 0.000 0.991 63 R CA -0.351 55.737 56.100 -0.021 0.000 0.896 63 R CB 1.756 32.041 30.300 -0.025 0.000 1.201 63 R HN 0.655 nan 8.270 nan 0.000 0.457 64 D N 1.403 121.792 120.400 -0.019 0.000 2.362 64 D HA -0.042 4.598 4.640 -0.000 0.000 0.238 64 D C 0.589 176.875 176.300 -0.023 0.000 1.212 64 D CA -0.256 53.733 54.000 -0.018 0.000 0.902 64 D CB 1.472 42.263 40.800 -0.015 0.000 1.180 64 D HN 0.384 nan 8.370 nan 0.000 0.445 65 K N 0.450 120.837 120.400 -0.021 0.000 2.026 65 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 65 K C 2.102 178.681 176.600 -0.035 0.000 1.048 65 K CA 1.417 57.688 56.287 -0.027 0.000 0.929 65 K CB -0.365 32.124 32.500 -0.019 0.000 0.713 65 K HN 0.545 nan 8.250 nan 0.000 0.439 66 A N 1.512 124.315 122.820 -0.029 0.000 1.865 66 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 66 A C 2.141 179.704 177.584 -0.035 0.000 1.191 66 A CA 1.531 53.549 52.037 -0.033 0.000 0.623 66 A CB -0.784 18.202 19.000 -0.024 0.000 0.826 66 A HN 0.423 nan 8.150 nan 0.000 0.444 67 L N -0.840 120.366 121.223 -0.029 0.000 2.017 67 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 67 L C 2.431 179.280 176.870 -0.035 0.000 1.073 67 L CA 1.282 56.105 54.840 -0.029 0.000 0.745 67 L CB -0.203 41.842 42.059 -0.023 0.000 0.894 67 L HN 0.349 nan 8.230 nan 0.000 0.432 68 I N -0.178 120.369 120.570 -0.038 0.000 2.252 68 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 68 I C 2.409 178.492 176.117 -0.056 0.000 1.102 68 I CA 1.635 62.908 61.300 -0.046 0.000 1.385 68 I CB -0.881 37.090 38.000 -0.047 0.000 1.064 68 I HN 0.314 nan 8.210 nan 0.000 0.414 69 T N 0.133 114.649 114.554 -0.063 0.000 2.788 69 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 69 T C 2.022 176.675 174.700 -0.079 0.000 1.044 69 T CA 1.264 63.312 62.100 -0.087 0.000 1.139 69 T CB -0.237 68.569 68.868 -0.103 0.000 0.867 69 T HN 0.271 nan 8.240 nan 0.000 0.454 70 R N 0.787 121.251 120.500 -0.060 0.000 2.092 70 R HA -0.050 4.290 4.340 -0.000 0.000 0.231 70 R C 2.366 178.641 176.300 -0.042 0.000 1.119 70 R CA 1.217 57.288 56.100 -0.050 0.000 0.970 70 R CB -0.051 30.226 30.300 -0.038 0.000 0.864 70 R HN 0.079 nan 8.270 nan 0.000 0.440 71 K N 0.609 120.985 120.400 -0.040 0.000 2.097 71 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 71 K C 1.696 178.274 176.600 -0.036 0.000 1.050 71 K CA 1.211 57.478 56.287 -0.033 0.000 0.938 71 K CB -0.161 32.319 32.500 -0.032 0.000 0.718 71 K HN 0.106 nan 8.250 nan 0.000 0.442 72 I N 0.714 121.256 120.570 -0.048 0.000 2.252 72 I HA -0.162 4.008 4.170 -0.000 0.000 0.245 72 I C 2.299 178.390 176.117 -0.044 0.000 1.102 72 I CA 1.182 62.453 61.300 -0.049 0.000 1.385 72 I CB -0.785 37.175 38.000 -0.066 0.000 1.064 72 I HN 0.228 nan 8.210 nan 0.000 0.414 73 R N 0.639 121.107 120.500 -0.054 0.000 2.091 73 R HA -0.213 4.127 4.340 -0.000 0.000 0.238 73 R C 2.296 178.579 176.300 -0.029 0.000 1.136 73 R CA 1.696 57.767 56.100 -0.048 0.000 0.959 73 R CB -0.256 30.011 30.300 -0.055 0.000 0.856 73 R HN 0.394 nan 8.270 nan 0.000 0.437 74 E N 0.517 120.701 120.200 -0.026 0.000 2.058 74 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 74 E C 1.843 178.436 176.600 -0.011 0.000 0.997 74 E CA 1.475 57.864 56.400 -0.017 0.000 0.801 74 E CB -0.104 29.586 29.700 -0.016 0.000 0.746 74 E HN 0.350 nan 8.360 nan 0.000 0.450 75 L N 0.594 121.810 121.223 -0.011 0.000 2.131 75 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 75 L C 2.526 179.397 176.870 0.002 0.000 1.092 75 L CA 1.137 55.976 54.840 -0.003 0.000 0.759 75 L CB -0.357 41.699 42.059 -0.005 0.000 0.903 75 L HN 0.186 nan 8.230 nan 0.000 0.435 76 E N 0.188 120.386 120.200 -0.003 0.000 2.051 76 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 76 E C 2.253 178.856 176.600 0.005 0.000 0.991 76 E CA 1.094 57.496 56.400 0.004 0.000 0.799 76 E CB -0.336 29.362 29.700 -0.003 0.000 0.748 76 E HN 0.547 nan 8.360 nan 0.000 0.449 77 G N 1.039 109.839 108.800 -0.001 0.000 2.485 77 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.221 77 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.221 77 G C 1.443 176.346 174.900 0.005 0.000 1.115 77 G CA 0.424 45.524 45.100 0.000 0.000 0.751 77 G HN 0.123 nan 8.290 nan 0.000 0.567 78 R N -0.351 120.153 120.500 0.006 0.000 2.334 78 R HA 0.117 4.456 4.340 -0.000 0.000 0.220 78 R C 0.930 177.239 176.300 0.015 0.000 0.917 78 R CA 0.300 56.406 56.100 0.010 0.000 1.073 78 R CB -0.053 30.253 30.300 0.010 0.000 1.056 78 R HN 0.324 nan 8.270 nan 0.000 0.506 79 N N 0.376 119.086 118.700 0.016 0.000 2.725 79 N HA -0.188 4.552 4.740 -0.000 0.000 0.249 79 N C 0.023 175.549 175.510 0.028 0.000 1.103 79 N CA 0.520 53.583 53.050 0.021 0.000 0.707 79 N CB -1.094 37.404 38.487 0.020 0.000 1.043 79 N HN 0.316 nan 8.380 nan 0.000 0.553 80 L N -1.793 119.447 121.223 0.027 0.000 2.470 80 L HA 0.281 4.621 4.340 -0.000 0.000 0.219 80 L C 0.999 177.891 176.870 0.037 0.000 1.071 80 L CA 0.704 55.565 54.840 0.034 0.000 0.850 80 L CB 0.162 42.240 42.059 0.031 0.000 1.040 80 L HN 0.266 nan 8.230 nan 0.000 0.475 81 V N -1.482 118.453 119.914 0.034 0.000 3.130 81 V HA 0.658 4.778 4.120 -0.000 0.000 0.310 81 V C -1.190 174.939 176.094 0.059 0.000 1.158 81 V CA -0.899 61.428 62.300 0.045 0.000 1.029 81 V CB 2.182 34.017 31.823 0.020 0.000 1.057 81 V HN 0.377 nan 8.190 nan 0.000 0.436 82 R N 1.561 122.120 120.500 0.099 0.000 2.574 82 R HA 0.692 5.032 4.340 -0.000 0.000 0.288 82 R C -0.926 175.475 176.300 0.167 0.000 1.004 82 R CA -0.896 55.272 56.100 0.112 0.000 0.895 82 R CB 2.229 32.594 30.300 0.108 0.000 1.191 82 R HN 0.793 nan 8.270 nan 0.000 0.444 83 R N 1.371 121.958 120.500 0.145 0.000 2.410 83 R HA 0.195 4.535 4.340 -0.000 0.000 0.288 83 R C -0.743 175.727 176.300 0.282 0.000 1.051 83 R CA -0.348 55.877 56.100 0.208 0.000 1.021 83 R CB 1.368 31.760 30.300 0.154 0.000 1.032 83 R HN 0.681 nan 8.270 nan 0.000 0.481 84 E N 1.980 122.382 120.200 0.336 0.000 2.281 84 E HA 0.125 4.474 4.350 -0.000 0.000 0.266 84 E C -0.958 175.719 176.600 0.129 0.000 0.893 84 E CA -0.880 55.671 56.400 0.252 0.000 0.798 84 E CB 1.023 30.891 29.700 0.280 0.000 1.245 84 E HN 0.155 nan 8.360 nan 0.000 0.410 85 R N 3.055 123.535 120.500 -0.035 0.000 2.486 85 R HA -0.023 4.317 4.340 -0.000 0.000 0.303 85 R C -0.228 175.967 176.300 -0.175 0.000 0.958 85 R CA 0.236 56.131 56.100 -0.340 0.000 1.077 85 R CB -0.171 29.959 30.300 -0.283 0.000 0.921 85 R HN 0.560 nan 8.270 nan 0.000 0.406 86 N N 6.555 125.135 118.700 -0.200 0.000 2.427 86 N HA -0.014 4.726 4.740 -0.000 0.000 0.269 86 N C -1.583 173.873 175.510 -0.089 0.000 1.235 86 N CA -1.129 51.870 53.050 -0.086 0.000 0.934 86 N CB 1.020 39.461 38.487 -0.076 0.000 1.121 86 N HN 0.342 nan 8.380 nan 0.000 0.480 87 P HA -0.093 nan 4.420 nan 0.000 0.221 87 P C 1.262 178.539 177.300 -0.037 0.000 1.150 87 P CA 0.685 63.758 63.100 -0.044 0.000 0.800 87 P CB 0.489 32.173 31.700 -0.026 0.000 0.787 88 S N 1.274 116.957 115.700 -0.029 0.000 2.335 88 S HA -0.140 4.330 4.470 -0.000 0.000 0.216 88 S C 1.530 176.111 174.600 -0.030 0.000 1.032 88 S CA 1.915 60.102 58.200 -0.023 0.000 1.000 88 S CB -0.943 62.249 63.200 -0.013 0.000 0.928 88 S HN 0.216 nan 8.310 nan 0.000 0.434 89 D N -0.213 120.164 120.400 -0.038 0.000 2.349 89 D HA 0.028 4.668 4.640 -0.000 0.000 0.215 89 D C 0.658 176.924 176.300 -0.057 0.000 1.016 89 D CA 0.270 54.246 54.000 -0.041 0.000 0.870 89 D CB -0.758 40.020 40.800 -0.037 0.000 0.917 89 D HN 0.585 nan 8.370 nan 0.000 0.524 90 Q N -1.260 118.494 119.800 -0.078 0.000 2.450 90 Q HA -0.311 4.029 4.340 -0.000 0.000 0.255 90 Q C 0.820 176.746 176.000 -0.124 0.000 1.003 90 Q CA 1.199 56.942 55.803 -0.099 0.000 1.097 90 Q CB -1.168 27.531 28.738 -0.064 0.000 1.544 90 Q HN 0.460 nan 8.270 nan 0.000 0.531 91 R N -0.723 119.698 120.500 -0.132 0.000 2.342 91 R HA 0.127 4.467 4.340 -0.000 0.000 0.179 91 R C 0.739 176.944 176.300 -0.157 0.000 0.989 91 R CA 0.747 56.780 56.100 -0.112 0.000 1.125 91 R CB 0.348 30.621 30.300 -0.044 0.000 1.211 91 R HN 0.246 nan 8.270 nan 0.000 0.568 92 S N 0.320 115.944 115.700 -0.127 0.000 2.645 92 S HA 0.381 4.851 4.470 -0.000 0.000 0.266 92 S C -0.373 174.098 174.600 -0.214 0.000 1.258 92 S CA -0.494 57.674 58.200 -0.054 0.000 0.990 92 S CB 0.592 63.794 63.200 0.004 0.000 0.967 92 S HN 0.032 nan 8.310 nan 0.000 0.556 93 F N 0.852 120.797 119.950 -0.009 0.000 2.427 93 F HA 0.389 4.916 4.527 -0.001 0.000 0.348 93 F C 0.617 176.401 175.800 -0.026 0.000 1.125 93 F CA -0.666 57.334 58.000 0.001 0.000 0.989 93 F CB 1.452 40.453 39.000 0.001 0.000 1.165 93 F HN 0.567 nan 8.300 nan 0.000 0.442 94 Q N 3.658 123.522 119.800 0.106 0.000 2.373 94 Q HA 0.513 4.853 4.340 -0.000 0.000 0.255 94 Q C -0.850 175.089 176.000 -0.101 0.000 0.980 94 Q CA -0.286 55.485 55.803 -0.053 0.000 0.882 94 Q CB 1.341 30.078 28.738 -0.001 0.000 1.249 94 Q HN 0.573 nan 8.270 nan 0.000 0.438 95 L N 2.705 123.712 121.223 -0.360 0.000 2.329 95 L HA 0.596 4.936 4.340 -0.000 0.000 0.279 95 L C -0.892 175.646 176.870 -0.554 0.000 1.014 95 L CA -0.543 54.142 54.840 -0.259 0.000 0.814 95 L CB 0.670 42.633 42.059 -0.160 0.000 1.257 95 L HN 0.536 nan 8.230 nan 0.000 0.424 96 F N 1.867 121.820 119.950 0.004 0.000 2.599 96 F HA 0.544 5.071 4.527 0.000 0.000 0.311 96 F C -0.153 175.641 175.800 -0.010 0.000 1.076 96 F CA -0.695 57.301 58.000 -0.006 0.000 0.937 96 F CB 1.760 40.761 39.000 0.002 0.000 1.282 96 F HN 0.156 nan 8.300 nan 0.000 0.460 97 L N 1.482 122.806 121.223 0.169 0.000 2.399 97 L HA 0.499 4.839 4.340 -0.000 0.000 0.266 97 L C 0.517 177.447 176.870 0.100 0.000 1.114 97 L CA -0.602 54.292 54.840 0.090 0.000 0.804 97 L CB 1.607 43.690 42.059 0.040 0.000 1.146 97 L HN 0.801 nan 8.230 nan 0.000 0.451 98 T N -3.230 111.367 114.554 0.071 0.000 2.810 98 T HA 0.127 4.477 4.350 -0.000 0.000 0.277 98 T C 0.736 175.466 174.700 0.050 0.000 0.973 98 T CA -0.794 61.339 62.100 0.055 0.000 0.949 98 T CB 1.094 69.988 68.868 0.044 0.000 1.075 98 T HN 0.485 nan 8.240 nan 0.000 0.537 99 D N -0.108 120.314 120.400 0.037 0.000 2.149 99 D HA -0.121 4.519 4.640 -0.000 0.000 0.198 99 D C 1.782 178.108 176.300 0.043 0.000 0.990 99 D CA 1.330 55.352 54.000 0.036 0.000 0.839 99 D CB -0.057 40.758 40.800 0.025 0.000 0.948 99 D HN 0.819 nan 8.370 nan 0.000 0.460 100 E N 0.204 120.428 120.200 0.041 0.000 2.152 100 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 100 E C 2.110 178.745 176.600 0.059 0.000 0.983 100 E CA 0.845 57.272 56.400 0.045 0.000 0.818 100 E CB -0.045 29.677 29.700 0.037 0.000 0.758 100 E HN 0.217 nan 8.360 nan 0.000 0.467 101 G N 1.378 110.214 108.800 0.060 0.000 2.402 101 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.216 101 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.216 101 G C 1.491 176.454 174.900 0.105 0.000 1.162 101 G CA 0.687 45.830 45.100 0.071 0.000 0.777 101 G HN 0.280 nan 8.290 nan 0.000 0.539 102 L N 1.410 122.692 121.223 0.097 0.000 2.046 102 L HA 0.131 4.471 4.340 -0.000 0.000 0.208 102 L C 3.056 180.016 176.870 0.150 0.000 1.077 102 L CA 2.136 57.056 54.840 0.133 0.000 0.747 102 L CB -0.727 41.391 42.059 0.097 0.000 0.896 102 L HN 0.239 nan 8.230 nan 0.000 0.432 103 A N -0.061 122.820 122.820 0.101 0.000 1.851 103 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 103 A C 2.276 179.925 177.584 0.109 0.000 1.195 103 A CA 2.249 54.336 52.037 0.084 0.000 0.622 103 A CB -0.984 18.052 19.000 0.059 0.000 0.831 103 A HN 0.490 nan 8.150 nan 0.000 0.444 104 I N -1.043 119.595 120.570 0.113 0.000 2.361 104 I HA -0.278 3.892 4.170 -0.000 0.000 0.251 104 I C 2.505 178.690 176.117 0.114 0.000 1.133 104 I CA 1.878 63.245 61.300 0.113 0.000 1.413 104 I CB -0.524 37.526 38.000 0.083 0.000 1.073 104 I HN 0.627 nan 8.210 nan 0.000 0.424 105 H N 1.185 120.285 119.070 0.049 0.000 2.326 105 H HA -0.165 4.391 4.556 0.000 0.000 0.301 105 H C 2.244 177.601 175.328 0.049 0.000 1.081 105 H CA 1.853 57.925 56.048 0.040 0.000 1.334 105 H CB -0.052 29.733 29.762 0.038 0.000 1.385 105 H HN 0.291 nan 8.280 nan 0.000 0.504 106 Q N -0.892 118.843 119.800 -0.108 0.000 2.050 106 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 106 Q C 2.240 178.213 176.000 -0.046 0.000 0.980 106 Q CA 1.662 57.382 55.803 -0.139 0.000 0.840 106 Q CB -0.258 28.478 28.738 -0.003 0.000 0.898 106 Q HN 0.719 nan 8.270 nan 0.000 0.424 107 H N -0.457 118.560 119.070 -0.089 0.000 2.326 107 H HA -0.083 4.473 4.556 0.000 0.000 0.301 107 H C 1.991 177.266 175.328 -0.089 0.000 1.081 107 H CA 0.835 56.842 56.048 -0.069 0.000 1.334 107 H CB 0.191 29.932 29.762 -0.036 0.000 1.385 107 H HN 0.304 nan 8.280 nan 0.000 0.504 108 A N 0.801 123.570 122.820 -0.085 0.000 1.908 108 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 108 A C 2.213 179.707 177.584 -0.151 0.000 1.181 108 A CA 1.878 53.823 52.037 -0.154 0.000 0.627 108 A CB -0.485 18.466 19.000 -0.082 0.000 0.818 108 A HN 0.483 nan 8.150 nan 0.000 0.445 109 E N 0.012 120.091 120.200 -0.202 0.000 2.110 109 E HA -0.057 4.293 4.350 -0.000 0.000 0.193 109 E C 2.047 178.558 176.600 -0.149 0.000 0.988 109 E CA 1.374 57.650 56.400 -0.206 0.000 0.804 109 E CB -0.419 29.082 29.700 -0.331 0.000 0.745 109 E HN 0.512 nan 8.360 nan 0.000 0.458 110 A N 0.357 123.121 122.820 -0.095 0.000 1.898 110 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 110 A C 1.397 178.940 177.584 -0.068 0.000 1.181 110 A CA 0.627 52.634 52.037 -0.049 0.000 0.620 110 A CB -0.520 18.498 19.000 0.029 0.000 0.819 110 A HN 0.248 nan 8.150 nan 0.000 0.442 114 R N 1.974 122.408 120.500 -0.109 0.000 2.075 114 R HA 0.030 4.370 4.340 -0.000 0.000 0.232 114 R C 1.804 178.069 176.300 -0.058 0.000 1.126 114 R CA 1.756 57.822 56.100 -0.057 0.000 0.963 114 R CB -0.371 29.902 30.300 -0.045 0.000 0.858 114 R HN 0.285 nan 8.270 nan 0.000 0.435 115 V N 0.693 120.547 119.914 -0.100 0.000 2.407 115 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 115 V C 1.919 178.001 176.094 -0.020 0.000 1.055 115 V CA 2.113 64.368 62.300 -0.076 0.000 1.049 115 V CB -0.661 31.113 31.823 -0.082 0.000 0.662 115 V HN 0.514 nan 8.190 nan 0.000 0.455 116 H N -0.600 118.418 119.070 -0.087 0.000 2.387 116 H HA -0.158 4.397 4.556 -0.000 0.000 0.299 116 H C 2.205 177.497 175.328 -0.060 0.000 1.090 116 H CA 1.157 57.160 56.048 -0.075 0.000 1.332 116 H CB 0.068 29.903 29.762 0.122 0.000 1.386 116 H HN 0.435 nan 8.280 nan 0.000 0.516 117 D N 0.652 121.121 120.400 0.115 0.000 2.097 117 D HA -0.173 4.467 4.640 -0.000 0.000 0.195 117 D C 2.073 178.384 176.300 0.018 0.000 0.989 117 D CA 1.026 55.075 54.000 0.081 0.000 0.827 117 D CB -0.285 40.546 40.800 0.052 0.000 0.966 117 D HN 0.529 nan 8.370 nan 0.000 0.456 118 E N 0.495 120.678 120.200 -0.028 0.000 2.077 118 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 118 E C 2.358 178.903 176.600 -0.093 0.000 0.989 118 E CA 0.616 56.990 56.400 -0.044 0.000 0.800 118 E CB -0.098 29.574 29.700 -0.047 0.000 0.746 118 E HN 0.224 nan 8.360 nan 0.000 0.452 119 L N -0.612 120.458 121.223 -0.255 0.000 2.056 119 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 119 L C 1.992 178.608 176.870 -0.424 0.000 1.078 119 L CA 1.171 55.734 54.840 -0.461 0.000 0.749 119 L CB -0.220 41.275 42.059 -0.941 0.000 0.901 119 L HN 0.187 nan 8.230 nan 0.000 0.433 120 F N -1.666 118.317 119.950 0.055 0.000 2.704 120 F HA 0.253 4.780 4.527 -0.001 0.000 0.304 120 F C 2.321 178.140 175.800 0.032 0.000 1.094 120 F CA 0.152 58.173 58.000 0.036 0.000 1.275 120 F CB -0.267 38.745 39.000 0.019 0.000 1.073 120 F HN -0.089 nan 8.300 nan 0.000 0.586 121 A N 1.756 124.667 122.820 0.152 0.000 1.986 121 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 121 A C -0.173 177.461 177.584 0.083 0.000 1.171 121 A CA 1.412 53.511 52.037 0.104 0.000 0.640 121 A CB -1.934 17.105 19.000 0.064 0.000 0.811 121 A HN 0.197 nan 8.150 nan 0.000 0.451 122 P HA 0.080 nan 4.420 nan 0.000 0.239 122 P C -0.249 177.089 177.300 0.063 0.000 1.184 122 P CA 0.456 63.590 63.100 0.057 0.000 0.760 122 P CB -0.067 31.659 31.700 0.044 0.000 0.884 123 L N 0.869 122.147 121.223 0.092 0.000 2.309 123 L HA 0.285 4.624 4.340 -0.000 0.000 0.282 123 L C 1.154 178.056 176.870 0.054 0.000 1.036 123 L CA -0.329 54.555 54.840 0.073 0.000 0.806 123 L CB 1.213 43.329 42.059 0.095 0.000 1.220 123 L HN -0.137 nan 8.230 nan 0.000 0.429 124 T N 0.196 114.768 114.554 0.031 0.000 2.813 124 T HA 0.223 4.573 4.350 -0.000 0.000 0.297 124 T C -1.891 172.818 174.700 0.015 0.000 1.036 124 T CA -1.310 60.803 62.100 0.022 0.000 1.044 124 T CB 0.620 69.494 68.868 0.011 0.000 0.993 124 T HN 0.415 nan 8.240 nan 0.000 0.535 125 P HA -0.066 nan 4.420 nan 0.000 0.218 125 P C 1.658 178.952 177.300 -0.009 0.000 1.148 125 P CA 0.432 63.533 63.100 0.003 0.000 0.822 125 P CB -0.110 31.593 31.700 0.005 0.000 0.784 126 V N -0.084 119.825 119.914 -0.009 0.000 2.358 126 V HA -0.222 3.897 4.120 -0.000 0.000 0.246 126 V C 2.232 178.313 176.094 -0.020 0.000 1.047 126 V CA 1.775 64.065 62.300 -0.017 0.000 1.035 126 V CB -1.060 30.752 31.823 -0.017 0.000 0.658 126 V HN 0.186 nan 8.190 nan 0.000 0.452 127 E N -0.246 119.946 120.200 -0.013 0.000 2.077 127 E HA -0.271 4.078 4.350 -0.000 0.000 0.193 127 E C 2.325 178.910 176.600 -0.025 0.000 0.989 127 E CA 1.358 57.750 56.400 -0.013 0.000 0.800 127 E CB -0.168 29.532 29.700 -0.001 0.000 0.746 127 E HN 0.661 nan 8.360 nan 0.000 0.452 128 Q N 0.288 120.070 119.800 -0.031 0.000 2.061 128 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 128 Q C 2.247 178.203 176.000 -0.073 0.000 0.984 128 Q CA 1.498 57.257 55.803 -0.073 0.000 0.846 128 Q CB -0.202 28.490 28.738 -0.076 0.000 0.902 128 Q HN 0.244 nan 8.270 nan 0.000 0.421 129 A N 0.321 123.114 122.820 -0.044 0.000 1.930 129 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 129 A C 2.215 179.797 177.584 -0.004 0.000 1.175 129 A CA 1.767 53.788 52.037 -0.028 0.000 0.627 129 A CB -0.757 18.229 19.000 -0.023 0.000 0.815 129 A HN 0.323 nan 8.150 nan 0.000 0.443 130 T N 0.151 114.696 114.554 -0.014 0.000 2.746 130 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 130 T C 1.818 176.532 174.700 0.024 0.000 1.039 130 T CA 1.474 63.575 62.100 0.002 0.000 1.142 130 T CB -0.346 68.511 68.868 -0.018 0.000 0.866 130 T HN 0.302 nan 8.240 nan 0.000 0.444 131 L N 1.440 122.654 121.223 -0.015 0.000 2.046 131 L HA -0.009 4.331 4.340 -0.000 0.000 0.208 131 L C 2.412 179.262 176.870 -0.034 0.000 1.077 131 L CA 1.433 56.253 54.840 -0.032 0.000 0.747 131 L CB -0.843 41.176 42.059 -0.067 0.000 0.896 131 L HN 0.075 nan 8.230 nan 0.000 0.432 132 V N -0.691 119.199 119.914 -0.041 0.000 2.343 132 V HA -0.337 3.783 4.120 -0.000 0.000 0.247 132 V C 2.529 178.621 176.094 -0.002 0.000 1.051 132 V CA 2.062 64.337 62.300 -0.041 0.000 1.036 132 V CB -0.861 30.935 31.823 -0.046 0.000 0.654 132 V HN 0.677 nan 8.190 nan 0.000 0.451 133 H N -0.426 118.616 119.070 -0.046 0.000 2.387 133 H HA -0.084 4.472 4.556 0.000 0.000 0.299 133 H C 2.077 177.388 175.328 -0.028 0.000 1.090 133 H CA 1.761 57.789 56.048 -0.033 0.000 1.332 133 H CB -0.071 29.672 29.762 -0.031 0.000 1.386 133 H HN 0.317 nan 8.280 nan 0.000 0.516 134 L N -0.374 120.879 121.223 0.050 0.000 2.056 134 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 134 L C 2.399 179.239 176.870 -0.051 0.000 1.078 134 L CA 0.890 55.731 54.840 0.002 0.000 0.749 134 L CB -0.359 41.712 42.059 0.020 0.000 0.901 134 L HN 0.318 nan 8.230 nan 0.000 0.433 135 L N -0.515 120.682 121.223 -0.044 0.000 2.017 135 L HA -0.253 4.086 4.340 -0.000 0.000 0.208 135 L C 2.293 179.131 176.870 -0.054 0.000 1.073 135 L CA 1.246 56.064 54.840 -0.037 0.000 0.745 135 L CB -0.666 41.378 42.059 -0.025 0.000 0.894 135 L HN 0.291 nan 8.230 nan 0.000 0.432 136 D N -0.442 119.903 120.400 -0.090 0.000 2.144 136 D HA -0.207 4.433 4.640 -0.000 0.000 0.199 136 D C 2.250 178.472 176.300 -0.130 0.000 0.984 136 D CA 1.042 54.977 54.000 -0.107 0.000 0.834 136 D CB -0.084 40.634 40.800 -0.136 0.000 0.955 136 D HN 0.399 nan 8.370 nan 0.000 0.465 137 Q N -0.207 119.480 119.800 -0.187 0.000 2.096 137 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 137 Q C 2.427 178.389 176.000 -0.064 0.000 0.982 137 Q CA 1.184 56.896 55.803 -0.151 0.000 0.850 137 Q CB -0.040 28.608 28.738 -0.150 0.000 0.901 137 Q HN 0.321 nan 8.270 nan 0.000 0.422 138 C N -0.159 119.115 119.300 -0.044 0.000 2.429 138 C HA -0.120 4.340 4.460 -0.000 0.000 0.277 138 C C 2.400 177.386 174.990 -0.007 0.000 1.262 138 C CA 0.275 59.285 59.018 -0.012 0.000 1.733 138 C CB -0.816 26.922 27.740 -0.003 0.000 2.010 138 C HN 0.448 nan 8.230 nan 0.000 0.483 139 L N 0.953 122.167 121.223 -0.015 0.000 2.179 139 L HA 0.193 4.533 4.340 -0.000 0.000 0.208 139 L C 1.929 178.791 176.870 -0.013 0.000 1.096 139 L CA 0.911 55.746 54.840 -0.008 0.000 0.779 139 L CB -1.725 40.329 42.059 -0.008 0.000 0.922 139 L HN 0.295 nan 8.230 nan 0.000 0.443 140 A N 0.000 122.803 122.820 -0.028 0.000 2.254 140 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 140 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 140 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 140 A HN 0.000 nan 8.150 nan 0.000 0.486