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 3ech_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNYPVNPDLM PALMAVFQHV RTRIQSELDC QRLDLTPPDV HVLKLIDEQR DATA SEQUENCE GLNLQDLGRQ MXXXXXXITR KIRELEGRNL VRRERNPSDQ RSFQLFLTDE DATA SEQUENCE GLAIHLHAEL IMSRVHDELF APLTPVEQAT LVHLLDQCLA A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.244 176.300 -0.093 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 2 N N 1.210 119.833 118.700 -0.127 0.000 2.305 2 N HA 0.167 4.983 4.740 0.125 0.000 0.179 2 N C -1.047 174.131 175.510 -0.553 0.000 1.019 2 N CA 1.214 54.059 53.050 -0.343 0.000 0.869 2 N CB 0.369 38.655 38.487 -0.334 0.000 1.000 2 N HN 0.485 nan 8.380 nan 0.000 0.431 3 Y N -0.511 119.792 120.300 0.006 0.000 2.597 3 Y HA 0.398 5.022 4.550 0.123 0.000 0.340 3 Y C -2.236 173.667 175.900 0.005 0.000 1.097 3 Y CA -2.142 55.960 58.100 0.004 0.000 1.037 3 Y CB 0.649 39.111 38.460 0.004 0.000 1.305 3 Y HN -0.136 nan 8.280 nan 0.000 0.463 4 P HA 0.097 nan 4.420 nan 0.000 0.269 4 P C -0.543 176.810 177.300 0.089 0.000 1.209 4 P CA -0.219 62.940 63.100 0.098 0.000 0.776 4 P CB 0.734 32.478 31.700 0.073 0.000 0.876 5 V N 3.103 123.053 119.914 0.060 0.000 2.715 5 V HA 0.040 4.235 4.120 0.125 0.000 0.299 5 V C 0.649 176.761 176.094 0.030 0.000 1.054 5 V CA -0.544 61.784 62.300 0.047 0.000 1.077 5 V CB 0.386 32.231 31.823 0.037 0.000 0.972 5 V HN 0.599 nan 8.190 nan 0.000 0.484 6 N N 7.356 126.067 118.700 0.018 0.000 2.365 6 N HA 0.056 4.871 4.740 0.125 0.000 0.265 6 N C -1.690 173.823 175.510 0.005 0.000 1.288 6 N CA -0.851 52.202 53.050 0.004 0.000 0.869 6 N CB 1.438 39.922 38.487 -0.006 0.000 1.071 6 N HN 0.484 nan 8.380 nan 0.000 0.480 7 P HA -0.004 nan 4.420 nan 0.000 0.226 7 P C 0.098 177.398 177.300 -0.001 0.000 1.153 7 P CA 0.871 63.974 63.100 0.004 0.000 0.777 7 P CB 0.400 32.102 31.700 0.004 0.000 0.794 8 D N -1.341 119.055 120.400 -0.007 0.000 2.350 8 D HA 0.007 4.722 4.640 0.125 0.000 0.213 8 D C 1.651 177.940 176.300 -0.019 0.000 1.031 8 D CA 0.091 54.083 54.000 -0.013 0.000 0.861 8 D CB -0.105 40.685 40.800 -0.017 0.000 0.926 8 D HN 0.060 nan 8.370 nan 0.000 0.520 9 L N 0.693 121.906 121.223 -0.016 0.000 2.044 9 L HA 0.023 4.439 4.340 0.125 0.000 0.205 9 L C 2.156 179.009 176.870 -0.028 0.000 1.075 9 L CA 1.428 56.254 54.840 -0.023 0.000 0.747 9 L CB -0.614 41.437 42.059 -0.013 0.000 0.903 9 L HN -0.043 nan 8.230 nan 0.000 0.435 10 M N -0.473 119.121 119.600 -0.010 0.000 2.086 10 M HA -0.117 4.438 4.480 0.125 0.000 0.261 10 M C -0.567 175.724 176.300 -0.015 0.000 1.067 10 M CA 1.890 57.187 55.300 -0.004 0.000 1.116 10 M CB -1.048 31.563 32.600 0.018 0.000 1.348 10 M HN 0.111 nan 8.290 nan 0.000 0.407 11 P HA -0.074 nan 4.420 nan 0.000 0.216 11 P C 1.094 178.370 177.300 -0.040 0.000 1.153 11 P CA 2.135 65.226 63.100 -0.015 0.000 0.848 11 P CB -0.320 31.376 31.700 -0.008 0.000 0.787 12 A N -0.640 122.149 122.820 -0.052 0.000 1.902 12 A HA -0.186 4.209 4.320 0.125 0.000 0.217 12 A C 2.153 179.659 177.584 -0.131 0.000 1.181 12 A CA 1.513 53.505 52.037 -0.074 0.000 0.623 12 A CB -1.674 17.288 19.000 -0.064 0.000 0.818 12 A HN 0.150 nan 8.150 nan 0.000 0.443 13 L N -0.636 120.485 121.223 -0.170 0.000 2.027 13 L HA -0.095 4.320 4.340 0.125 0.000 0.206 13 L C 2.544 179.138 176.870 -0.460 0.000 1.074 13 L CA 2.092 56.716 54.840 -0.360 0.000 0.745 13 L CB -0.491 41.371 42.059 -0.328 0.000 0.898 13 L HN 0.437 nan 8.230 nan 0.000 0.433 14 M N -1.182 118.310 119.600 -0.179 0.000 2.159 14 M HA -0.187 4.368 4.480 0.125 0.000 0.263 14 M C 2.258 178.565 176.300 0.012 0.000 1.063 14 M CA 1.689 56.989 55.300 -0.000 0.000 1.110 14 M CB -0.561 32.082 32.600 0.072 0.000 1.374 14 M HN 0.426 nan 8.290 nan 0.000 0.411 15 A N -0.209 122.591 122.820 -0.034 0.000 1.940 15 A HA -0.111 4.284 4.320 0.125 0.000 0.219 15 A C 2.234 179.819 177.584 0.001 0.000 1.176 15 A CA 1.649 53.682 52.037 -0.006 0.000 0.631 15 A CB -0.925 18.060 19.000 -0.025 0.000 0.814 15 A HN 0.312 nan 8.150 nan 0.000 0.446 16 V N -1.033 118.831 119.914 -0.083 0.000 2.358 16 V HA -0.190 4.005 4.120 0.125 0.000 0.246 16 V C 2.311 178.459 176.094 0.090 0.000 1.047 16 V CA 1.796 64.059 62.300 -0.061 0.000 1.035 16 V CB -0.954 30.779 31.823 -0.150 0.000 0.658 16 V HN 0.537 nan 8.190 nan 0.000 0.452 17 F N 0.526 120.510 119.950 0.056 0.000 2.126 17 F HA -0.220 4.371 4.527 0.106 0.000 0.299 17 F C 2.566 178.387 175.800 0.035 0.000 1.096 17 F CA 1.775 59.806 58.000 0.053 0.000 1.255 17 F CB -1.128 37.904 39.000 0.053 0.000 0.997 17 F HN 0.195 nan 8.300 nan 0.000 0.479 18 Q N -0.691 119.243 119.800 0.224 0.000 2.050 18 Q HA -0.250 4.165 4.340 0.125 0.000 0.202 18 Q C 2.238 178.287 176.000 0.082 0.000 0.980 18 Q CA 1.891 57.767 55.803 0.123 0.000 0.840 18 Q CB -0.361 28.433 28.738 0.092 0.000 0.898 18 Q HN 0.537 nan 8.270 nan 0.000 0.424 19 H N -0.819 118.250 119.070 -0.001 0.000 2.319 19 H HA -0.142 4.487 4.556 0.122 0.000 0.297 19 H C 1.713 176.997 175.328 -0.073 0.000 1.097 19 H CA 2.189 58.209 56.048 -0.046 0.000 1.285 19 H CB -0.211 29.506 29.762 -0.076 0.000 1.368 19 H HN 0.160 nan 8.280 nan 0.000 0.495 20 V N 0.682 120.571 119.914 -0.043 0.000 2.343 20 V HA -0.235 3.960 4.120 0.125 0.000 0.247 20 V C 2.696 178.701 176.094 -0.149 0.000 1.051 20 V CA 2.203 64.407 62.300 -0.159 0.000 1.036 20 V CB -0.619 31.146 31.823 -0.096 0.000 0.654 20 V HN 0.423 nan 8.190 nan 0.000 0.451 21 R N -0.277 120.188 120.500 -0.059 0.000 2.073 21 R HA -0.160 4.255 4.340 0.125 0.000 0.234 21 R C 2.393 178.639 176.300 -0.090 0.000 1.134 21 R CA 2.095 58.164 56.100 -0.052 0.000 0.952 21 R CB -0.457 29.839 30.300 -0.007 0.000 0.850 21 R HN 0.525 nan 8.270 nan 0.000 0.433 22 T N 0.940 115.428 114.554 -0.111 0.000 2.708 22 T HA -0.072 4.353 4.350 0.125 0.000 0.266 22 T C 1.822 176.423 174.700 -0.165 0.000 1.037 22 T CA 0.964 62.993 62.100 -0.118 0.000 1.146 22 T CB -0.091 68.714 68.868 -0.106 0.000 0.865 22 T HN 0.199 nan 8.240 nan 0.000 0.435 23 R N 0.703 121.034 120.500 -0.281 0.000 2.075 23 R HA 0.113 4.529 4.340 0.125 0.000 0.232 23 R C 2.454 178.648 176.300 -0.176 0.000 1.126 23 R CA 0.963 56.897 56.100 -0.277 0.000 0.963 23 R CB -0.996 29.029 30.300 -0.457 0.000 0.858 23 R HN 0.449 nan 8.270 nan 0.000 0.435 24 I N 0.836 121.309 120.570 -0.162 0.000 2.179 24 I HA -0.309 3.936 4.170 0.125 0.000 0.242 24 I C 2.643 178.710 176.117 -0.083 0.000 1.088 24 I CA 1.348 62.581 61.300 -0.111 0.000 1.357 24 I CB -0.298 37.646 38.000 -0.093 0.000 1.051 24 I HN 0.099 nan 8.210 nan 0.000 0.409 25 Q N 0.575 120.329 119.800 -0.077 0.000 2.096 25 Q HA -0.223 4.192 4.340 0.125 0.000 0.204 25 Q C 2.332 178.304 176.000 -0.046 0.000 0.982 25 Q CA 2.321 58.092 55.803 -0.053 0.000 0.850 25 Q CB -0.366 28.346 28.738 -0.045 0.000 0.901 25 Q HN 0.386 nan 8.270 nan 0.000 0.422 26 S N -0.625 115.040 115.700 -0.060 0.000 2.368 26 S HA -0.173 4.372 4.470 0.125 0.000 0.225 26 S C 1.680 176.258 174.600 -0.037 0.000 1.030 26 S CA 1.294 59.465 58.200 -0.048 0.000 0.999 26 S CB -0.273 62.890 63.200 -0.062 0.000 0.844 26 S HN 0.423 nan 8.310 nan 0.000 0.459 27 E N 1.151 121.324 120.200 -0.045 0.000 2.051 27 E HA -0.078 4.347 4.350 0.125 0.000 0.192 27 E C 2.209 178.808 176.600 -0.001 0.000 0.991 27 E CA 1.026 57.410 56.400 -0.026 0.000 0.799 27 E CB -0.610 29.064 29.700 -0.043 0.000 0.748 27 E HN 0.535 nan 8.360 nan 0.000 0.449 28 L N 1.227 122.445 121.223 -0.009 0.000 2.042 28 L HA -0.233 4.182 4.340 0.125 0.000 0.210 28 L C 2.092 178.969 176.870 0.010 0.000 1.076 28 L CA 1.297 56.144 54.840 0.011 0.000 0.749 28 L CB -0.400 41.657 42.059 -0.004 0.000 0.893 28 L HN 0.015 nan 8.230 nan 0.000 0.432 29 D N -0.748 119.650 120.400 -0.003 0.000 2.103 29 D HA -0.132 4.583 4.640 0.125 0.000 0.199 29 D C 2.293 178.593 176.300 -0.001 0.000 0.978 29 D CA 1.171 55.169 54.000 -0.003 0.000 0.829 29 D CB -0.431 40.363 40.800 -0.010 0.000 0.981 29 D HN 0.327 nan 8.370 nan 0.000 0.464 30 C N 0.801 120.100 119.300 -0.002 0.000 2.413 30 C HA -0.125 4.410 4.460 0.125 0.000 0.276 30 C C 2.354 177.348 174.990 0.007 0.000 1.248 30 C CA 0.673 59.691 59.018 0.000 0.000 1.742 30 C CB -0.900 26.839 27.740 -0.001 0.000 2.017 30 C HN 0.415 nan 8.230 nan 0.000 0.481 31 Q N -0.047 119.764 119.800 0.017 0.000 2.482 31 Q HA 0.040 4.455 4.340 0.125 0.000 0.209 31 Q C 0.322 176.327 176.000 0.009 0.000 0.961 31 Q CA 0.229 56.046 55.803 0.023 0.000 0.945 31 Q CB 0.115 28.892 28.738 0.065 0.000 1.012 31 Q HN 0.443 nan 8.270 nan 0.000 0.515 32 R N -0.960 119.544 120.500 0.006 0.000 3.776 32 R HA -0.195 4.220 4.340 0.125 0.000 0.312 32 R C 0.452 176.754 176.300 0.003 0.000 1.181 32 R CA 0.563 56.663 56.100 0.001 0.000 0.836 32 R CB -2.654 27.643 30.300 -0.005 0.000 1.324 32 R HN 0.361 nan 8.270 nan 0.000 0.501 33 L N -0.318 120.912 121.223 0.012 0.000 2.446 33 L HA 0.064 4.479 4.340 0.125 0.000 0.219 33 L C 0.578 177.456 176.870 0.014 0.000 1.116 33 L CA 0.480 55.331 54.840 0.017 0.000 0.844 33 L CB -0.056 42.028 42.059 0.042 0.000 0.970 33 L HN 0.110 nan 8.230 nan 0.000 0.457 34 D N 1.218 121.623 120.400 0.009 0.000 2.697 34 D HA -0.192 4.524 4.640 0.125 0.000 0.238 34 D C -0.669 175.636 176.300 0.008 0.000 1.152 34 D CA 0.734 54.737 54.000 0.006 0.000 0.666 34 D CB -0.899 39.903 40.800 0.004 0.000 1.037 34 D HN 0.137 nan 8.370 nan 0.000 0.423 35 L N 0.046 121.274 121.223 0.008 0.000 2.362 35 L HA 0.639 5.054 4.340 0.125 0.000 0.271 35 L C 0.950 177.819 176.870 -0.001 0.000 1.002 35 L CA -0.659 54.186 54.840 0.007 0.000 0.818 35 L CB 2.151 44.218 42.059 0.012 0.000 1.298 35 L HN 0.165 nan 8.230 nan 0.000 0.420 36 T N -1.959 112.594 114.554 -0.001 0.000 2.940 36 T HA 0.466 4.891 4.350 0.125 0.000 0.288 36 T C -2.279 172.414 174.700 -0.012 0.000 1.045 36 T CA -2.035 60.064 62.100 -0.003 0.000 1.018 36 T CB 2.058 70.931 68.868 0.008 0.000 1.151 36 T HN 0.223 nan 8.240 nan 0.000 0.529 37 P HA -0.005 nan 4.420 nan 0.000 0.216 37 P C -1.568 175.753 177.300 0.035 0.000 1.153 37 P CA 1.265 64.344 63.100 -0.034 0.000 0.858 37 P CB -1.221 30.490 31.700 0.019 0.000 0.789 38 P HA -0.167 nan 4.420 nan 0.000 0.215 38 P C 1.154 178.505 177.300 0.085 0.000 1.153 38 P CA 1.520 64.694 63.100 0.122 0.000 0.853 38 P CB -0.449 31.293 31.700 0.070 0.000 0.788 39 D N -0.693 119.732 120.400 0.040 0.000 2.104 39 D HA -0.114 4.601 4.640 0.125 0.000 0.194 39 D C 2.060 178.377 176.300 0.028 0.000 0.994 39 D CA 1.129 55.147 54.000 0.030 0.000 0.830 39 D CB -0.878 39.933 40.800 0.019 0.000 0.959 39 D HN -0.005 nan 8.370 nan 0.000 0.452 40 V N 1.513 121.419 119.914 -0.013 0.000 2.343 40 V HA -0.230 3.965 4.120 0.125 0.000 0.247 40 V C 2.345 178.424 176.094 -0.025 0.000 1.051 40 V CA 1.556 63.831 62.300 -0.041 0.000 1.036 40 V CB -0.551 31.190 31.823 -0.136 0.000 0.654 40 V HN 0.283 nan 8.190 nan 0.000 0.451 41 H N -0.530 118.560 119.070 0.033 0.000 2.353 41 H HA -0.079 4.550 4.556 0.122 0.000 0.300 41 H C 2.419 177.749 175.328 0.003 0.000 1.090 41 H CA 1.828 57.888 56.048 0.020 0.000 1.327 41 H CB -0.362 29.404 29.762 0.006 0.000 1.383 41 H HN 0.293 nan 8.280 nan 0.000 0.508 42 V N 1.391 121.379 119.914 0.122 0.000 2.295 42 V HA -0.234 3.962 4.120 0.125 0.000 0.246 42 V C 2.858 178.957 176.094 0.008 0.000 1.049 42 V CA 1.343 63.672 62.300 0.049 0.000 1.024 42 V CB -0.668 31.176 31.823 0.034 0.000 0.648 42 V HN 0.252 nan 8.190 nan 0.000 0.447 43 L N -0.162 121.069 121.223 0.014 0.000 2.042 43 L HA -0.243 4.172 4.340 0.125 0.000 0.210 43 L C 2.586 179.348 176.870 -0.180 0.000 1.076 43 L CA 2.089 56.908 54.840 -0.034 0.000 0.749 43 L CB -0.683 41.405 42.059 0.048 0.000 0.893 43 L HN 0.342 nan 8.230 nan 0.000 0.432 44 K N 0.762 121.108 120.400 -0.090 0.000 2.026 44 K HA -0.179 4.216 4.320 0.125 0.000 0.208 44 K C 2.158 178.680 176.600 -0.130 0.000 1.048 44 K CA 1.298 57.494 56.287 -0.152 0.000 0.929 44 K CB -0.077 32.495 32.500 0.119 0.000 0.713 44 K HN 0.220 nan 8.250 nan 0.000 0.439 45 L N 0.777 121.970 121.223 -0.050 0.000 2.046 45 L HA -0.170 4.245 4.340 0.125 0.000 0.208 45 L C 2.406 179.223 176.870 -0.089 0.000 1.077 45 L CA 1.084 55.894 54.840 -0.050 0.000 0.747 45 L CB -0.350 41.694 42.059 -0.026 0.000 0.896 45 L HN 0.225 nan 8.230 nan 0.000 0.432 46 I N -0.130 120.376 120.570 -0.106 0.000 2.315 46 I HA -0.278 3.967 4.170 0.125 0.000 0.248 46 I C 2.171 178.207 176.117 -0.136 0.000 1.117 46 I CA 1.385 62.612 61.300 -0.121 0.000 1.404 46 I CB -0.298 37.644 38.000 -0.097 0.000 1.071 46 I HN 0.282 nan 8.210 nan 0.000 0.419 47 D N 0.941 121.225 120.400 -0.193 0.000 2.117 47 D HA -0.183 4.532 4.640 0.125 0.000 0.198 47 D C 2.067 178.301 176.300 -0.109 0.000 0.982 47 D CA 1.320 55.209 54.000 -0.185 0.000 0.828 47 D CB 0.098 40.664 40.800 -0.391 0.000 0.967 47 D HN 0.292 nan 8.370 nan 0.000 0.464 48 E N -0.643 119.493 120.200 -0.106 0.000 2.152 48 E HA -0.060 4.365 4.350 0.125 0.000 0.192 48 E C 0.504 177.078 176.600 -0.045 0.000 0.983 48 E CA 0.594 56.964 56.400 -0.049 0.000 0.818 48 E CB 0.124 29.805 29.700 -0.031 0.000 0.758 48 E HN 0.405 nan 8.360 nan 0.000 0.467 49 Q N 1.055 120.815 119.800 -0.067 0.000 2.965 49 Q HA 0.214 4.629 4.340 0.125 0.000 0.288 49 Q C -0.856 175.075 176.000 -0.114 0.000 0.974 49 Q CA -0.298 55.462 55.803 -0.072 0.000 0.849 49 Q CB 1.259 29.955 28.738 -0.069 0.000 1.280 49 Q HN 0.004 nan 8.270 nan 0.000 0.441 50 R N 0.071 120.514 120.500 -0.096 0.000 2.583 50 R HA 0.072 4.487 4.340 0.125 0.000 0.274 50 R C 0.892 177.023 176.300 -0.283 0.000 0.998 50 R CA 1.718 57.731 56.100 -0.145 0.000 1.081 50 R CB 0.102 30.405 30.300 0.005 0.000 0.940 50 R HN 0.812 nan 8.270 nan 0.000 0.413 51 G N 3.266 111.615 108.800 -0.751 0.000 2.155 51 G HA2 -0.296 3.739 3.960 0.125 0.000 0.257 51 G HA3 -0.296 3.739 3.960 0.125 0.000 0.257 51 G C -0.015 174.637 174.900 -0.414 0.000 0.983 51 G CA 0.121 44.712 45.100 -0.848 0.000 0.676 51 G HN 0.570 nan 8.290 nan 0.000 0.528 52 L N 1.221 122.248 121.223 -0.327 0.000 2.653 52 L HA 0.169 4.584 4.340 0.125 0.000 0.288 52 L C 0.712 177.498 176.870 -0.140 0.000 1.243 52 L CA 0.433 55.164 54.840 -0.181 0.000 0.906 52 L CB -0.228 41.741 42.059 -0.149 0.000 1.154 52 L HN 0.410 nan 8.230 nan 0.000 0.498 53 N N 3.637 122.289 118.700 -0.080 0.000 2.503 53 N HA 0.095 4.910 4.740 0.125 0.000 0.267 53 N C 0.840 176.336 175.510 -0.023 0.000 1.214 53 N CA -0.772 52.256 53.050 -0.038 0.000 0.959 53 N CB 0.684 39.157 38.487 -0.024 0.000 1.142 53 N HN 0.645 nan 8.380 nan 0.000 0.455 54 L N 2.111 123.338 121.223 0.006 0.000 2.083 54 L HA -0.227 4.188 4.340 0.125 0.000 0.209 54 L C 2.489 179.359 176.870 0.001 0.000 1.083 54 L CA 1.638 56.484 54.840 0.011 0.000 0.752 54 L CB -0.646 41.436 42.059 0.039 0.000 0.899 54 L HN 0.678 nan 8.230 nan 0.000 0.433 55 Q N -1.574 118.226 119.800 0.001 0.000 2.172 55 Q HA -0.182 4.233 4.340 0.125 0.000 0.200 55 Q C 1.297 177.290 176.000 -0.012 0.000 0.964 55 Q CA 1.658 57.459 55.803 -0.003 0.000 0.855 55 Q CB -0.651 28.086 28.738 -0.001 0.000 0.918 55 Q HN 0.470 nan 8.270 nan 0.000 0.444 56 D N 1.162 121.551 120.400 -0.018 0.000 2.183 56 D HA -0.064 4.651 4.640 0.125 0.000 0.203 56 D C 2.044 178.327 176.300 -0.028 0.000 0.969 56 D CA 0.513 54.498 54.000 -0.025 0.000 0.842 56 D CB -0.135 40.646 40.800 -0.031 0.000 0.957 56 D HN 0.190 nan 8.370 nan 0.000 0.484 57 L N 1.206 122.412 121.223 -0.029 0.000 2.017 57 L HA 0.015 4.430 4.340 0.125 0.000 0.208 57 L C 2.230 179.086 176.870 -0.023 0.000 1.073 57 L CA 2.039 56.862 54.840 -0.028 0.000 0.745 57 L CB -1.025 41.018 42.059 -0.027 0.000 0.894 57 L HN 0.067 nan 8.230 nan 0.000 0.432 58 G N -0.616 108.174 108.800 -0.017 0.000 2.505 58 G HA2 -0.392 3.643 3.960 0.125 0.000 0.220 58 G HA3 -0.392 3.643 3.960 0.125 0.000 0.220 58 G C 1.826 176.714 174.900 -0.020 0.000 1.145 58 G CA 1.032 46.123 45.100 -0.015 0.000 0.761 58 G HN 0.466 nan 8.290 nan 0.000 0.571 59 R N 0.172 120.659 120.500 -0.021 0.000 2.092 59 R HA -0.036 4.379 4.340 0.125 0.000 0.231 59 R C 2.438 178.720 176.300 -0.030 0.000 1.119 59 R CA 1.536 57.622 56.100 -0.023 0.000 0.970 59 R CB -0.195 30.092 30.300 -0.021 0.000 0.864 59 R HN 0.460 nan 8.270 nan 0.000 0.440 60 Q N -0.737 119.043 119.800 -0.034 0.000 2.425 60 Q HA 0.092 4.507 4.340 0.125 0.000 0.204 60 Q C 0.229 176.194 176.000 -0.059 0.000 0.933 60 Q CA 0.037 55.813 55.803 -0.044 0.000 0.939 60 Q CB 0.490 29.204 28.738 -0.039 0.000 1.044 60 Q HN 0.214 nan 8.270 nan 0.000 0.513 69 T N 1.348 115.900 114.554 -0.003 0.000 2.788 69 T HA -0.161 4.264 4.350 0.125 0.000 0.268 69 T C 1.842 176.534 174.700 -0.014 0.000 1.044 69 T CA 2.141 64.237 62.100 -0.007 0.000 1.139 69 T CB -0.271 68.595 68.868 -0.003 0.000 0.867 69 T HN 0.296 nan 8.240 nan 0.000 0.454 70 R N 0.774 121.268 120.500 -0.009 0.000 2.075 70 R HA -0.079 4.336 4.340 0.125 0.000 0.232 70 R C 2.416 178.710 176.300 -0.010 0.000 1.126 70 R CA 1.435 57.528 56.100 -0.010 0.000 0.963 70 R CB -0.092 30.205 30.300 -0.006 0.000 0.858 70 R HN 0.079 nan 8.270 nan 0.000 0.435 71 K N 0.776 121.173 120.400 -0.005 0.000 2.057 71 K HA -0.080 4.315 4.320 0.125 0.000 0.207 71 K C 1.814 178.411 176.600 -0.006 0.000 1.049 71 K CA 1.403 57.689 56.287 -0.002 0.000 0.931 71 K CB -0.282 32.221 32.500 0.003 0.000 0.714 71 K HN 0.136 nan 8.250 nan 0.000 0.440 72 I N 1.116 121.679 120.570 -0.011 0.000 2.286 72 I HA -0.206 4.040 4.170 0.125 0.000 0.248 72 I C 2.454 178.555 176.117 -0.027 0.000 1.115 72 I CA 1.297 62.587 61.300 -0.017 0.000 1.392 72 I CB -0.967 37.021 38.000 -0.021 0.000 1.065 72 I HN 0.349 nan 8.210 nan 0.000 0.418 73 R N 1.151 121.631 120.500 -0.033 0.000 2.083 73 R HA -0.239 4.176 4.340 0.125 0.000 0.237 73 R C 2.285 178.569 176.300 -0.026 0.000 1.137 73 R CA 2.076 58.152 56.100 -0.039 0.000 0.951 73 R CB -0.251 30.027 30.300 -0.037 0.000 0.851 73 R HN 0.478 nan 8.270 nan 0.000 0.434 74 E N 0.542 120.732 120.200 -0.016 0.000 2.031 74 E HA -0.220 4.205 4.350 0.125 0.000 0.193 74 E C 2.093 178.689 176.600 -0.007 0.000 0.994 74 E CA 1.485 57.879 56.400 -0.010 0.000 0.800 74 E CB -0.198 29.499 29.700 -0.005 0.000 0.752 74 E HN 0.456 nan 8.360 nan 0.000 0.447 75 L N 0.716 121.937 121.223 -0.004 0.000 2.083 75 L HA -0.171 4.244 4.340 0.125 0.000 0.209 75 L C 2.807 179.677 176.870 0.000 0.000 1.083 75 L CA 1.614 56.456 54.840 0.002 0.000 0.752 75 L CB -0.490 41.573 42.059 0.006 0.000 0.899 75 L HN 0.332 nan 8.230 nan 0.000 0.433 76 E N 0.375 120.569 120.200 -0.010 0.000 2.077 76 E HA -0.184 4.241 4.350 0.125 0.000 0.193 76 E C 2.197 178.789 176.600 -0.014 0.000 0.989 76 E CA 1.181 57.572 56.400 -0.014 0.000 0.800 76 E CB -0.163 29.515 29.700 -0.037 0.000 0.746 76 E HN 0.433 nan 8.360 nan 0.000 0.452 77 G N 0.540 109.330 108.800 -0.016 0.000 2.432 77 G HA2 -0.246 3.789 3.960 0.125 0.000 0.219 77 G HA3 -0.246 3.789 3.960 0.125 0.000 0.219 77 G C 1.501 176.397 174.900 -0.007 0.000 1.135 77 G CA 0.463 45.555 45.100 -0.014 0.000 0.767 77 G HN 0.172 nan 8.290 nan 0.000 0.550 78 R N -0.282 120.216 120.500 -0.003 0.000 2.313 78 R HA 0.091 4.506 4.340 0.125 0.000 0.199 78 R C 0.974 177.277 176.300 0.005 0.000 0.958 78 R CA 0.382 56.483 56.100 0.001 0.000 1.047 78 R CB -0.099 30.203 30.300 0.004 0.000 0.955 78 R HN 0.327 nan 8.270 nan 0.000 0.481 79 N N -0.018 118.684 118.700 0.004 0.000 2.747 79 N HA -0.179 4.636 4.740 0.125 0.000 0.249 79 N C 0.033 175.553 175.510 0.018 0.000 1.107 79 N CA 0.526 53.581 53.050 0.009 0.000 0.707 79 N CB -1.120 37.371 38.487 0.006 0.000 1.054 79 N HN 0.286 nan 8.380 nan 0.000 0.555 80 L N -2.099 119.137 121.223 0.020 0.000 2.408 80 L HA 0.295 4.711 4.340 0.125 0.000 0.215 80 L C 0.449 177.341 176.870 0.037 0.000 1.081 80 L CA 0.399 55.257 54.840 0.030 0.000 0.840 80 L CB 0.262 42.338 42.059 0.029 0.000 1.002 80 L HN 0.019 nan 8.230 nan 0.000 0.468 81 V N 0.047 119.981 119.914 0.033 0.000 2.823 81 V HA 0.427 4.622 4.120 0.125 0.000 0.312 81 V C -0.544 175.584 176.094 0.056 0.000 1.072 81 V CA -0.722 61.606 62.300 0.047 0.000 0.937 81 V CB 2.681 34.521 31.823 0.028 0.000 1.013 81 V HN 0.134 nan 8.190 nan 0.000 0.430 82 R N 2.780 123.344 120.500 0.106 0.000 2.599 82 R HA 0.613 5.028 4.340 0.125 0.000 0.295 82 R C -0.766 175.651 176.300 0.195 0.000 0.963 82 R CA -0.766 55.401 56.100 0.112 0.000 0.883 82 R CB 1.587 31.945 30.300 0.097 0.000 1.171 82 R HN 0.708 nan 8.270 nan 0.000 0.450 83 R N 2.695 123.276 120.500 0.136 0.000 2.312 83 R HA 0.263 4.679 4.340 0.125 0.000 0.311 83 R C -0.659 175.847 176.300 0.343 0.000 1.004 83 R CA -0.496 55.730 56.100 0.211 0.000 0.902 83 R CB 1.728 32.002 30.300 -0.043 0.000 1.073 83 R HN 0.595 nan 8.270 nan 0.000 0.457 84 E N 2.263 122.754 120.200 0.485 0.000 2.256 84 E HA 0.302 4.727 4.350 0.125 0.000 0.267 84 E C -0.688 176.105 176.600 0.322 0.000 0.892 84 E CA -1.026 55.595 56.400 0.369 0.000 0.775 84 E CB 2.434 32.249 29.700 0.191 0.000 1.207 84 E HN 0.215 nan 8.360 nan 0.000 0.420 85 R N 1.760 122.304 120.500 0.073 0.000 2.570 85 R HA 0.035 4.450 4.340 0.125 0.000 0.277 85 R C 0.425 176.667 176.300 -0.096 0.000 1.039 85 R CA -0.219 55.720 56.100 -0.268 0.000 1.065 85 R CB 0.239 30.357 30.300 -0.303 0.000 0.964 85 R HN 0.398 nan 8.270 nan 0.000 0.428 86 N N 3.975 122.592 118.700 -0.137 0.000 2.411 86 N HA -0.039 4.776 4.740 0.125 0.000 0.265 86 N C -1.802 173.674 175.510 -0.056 0.000 1.266 86 N CA -1.116 51.901 53.050 -0.055 0.000 0.889 86 N CB 1.065 39.509 38.487 -0.072 0.000 1.069 86 N HN 0.288 nan 8.380 nan 0.000 0.476 87 P HA -0.041 nan 4.420 nan 0.000 0.221 87 P C 0.598 177.882 177.300 -0.027 0.000 1.145 87 P CA 1.084 64.173 63.100 -0.019 0.000 0.795 87 P CB 0.401 32.102 31.700 0.002 0.000 0.775 88 S N -2.011 113.672 115.700 -0.028 0.000 2.497 88 S HA 0.036 4.581 4.470 0.125 0.000 0.218 88 S C 0.524 175.101 174.600 -0.039 0.000 1.023 88 S CA 0.134 58.318 58.200 -0.027 0.000 0.913 88 S CB -0.103 63.086 63.200 -0.018 0.000 0.800 88 S HN 0.130 nan 8.310 nan 0.000 0.505 89 D N 0.869 121.236 120.400 -0.056 0.000 2.440 89 D HA 0.256 4.971 4.640 0.125 0.000 0.252 89 D C 0.576 176.803 176.300 -0.121 0.000 1.180 89 D CA -0.307 53.650 54.000 -0.070 0.000 0.894 89 D CB 0.715 41.480 40.800 -0.059 0.000 1.111 89 D HN -0.235 nan 8.370 nan 0.000 0.544 90 Q N 2.129 121.859 119.800 -0.117 0.000 2.436 90 Q HA 0.024 4.439 4.340 0.125 0.000 0.209 90 Q C 1.153 177.014 176.000 -0.233 0.000 0.965 90 Q CA 0.678 56.381 55.803 -0.167 0.000 0.910 90 Q CB 0.272 28.947 28.738 -0.105 0.000 0.980 90 Q HN 0.559 nan 8.270 nan 0.000 0.491 91 R N -0.318 120.083 120.500 -0.165 0.000 2.246 91 R HA 0.168 4.583 4.340 0.125 0.000 0.199 91 R C 0.537 176.747 176.300 -0.150 0.000 0.984 91 R CA 0.156 56.183 56.100 -0.122 0.000 1.015 91 R CB 0.497 30.774 30.300 -0.038 0.000 0.930 91 R HN -0.036 nan 8.270 nan 0.000 0.475 92 S N 0.133 115.700 115.700 -0.221 0.000 2.681 92 S HA 0.564 5.109 4.470 0.125 0.000 0.299 92 S C -0.735 173.643 174.600 -0.369 0.000 1.113 92 S CA -0.540 57.580 58.200 -0.134 0.000 1.013 92 S CB 1.188 64.366 63.200 -0.037 0.000 1.076 92 S HN -0.033 nan 8.310 nan 0.000 0.534 93 F N 1.030 120.995 119.950 0.025 0.000 2.540 93 F HA 0.429 5.031 4.527 0.125 0.000 0.317 93 F C 0.455 176.275 175.800 0.033 0.000 1.104 93 F CA -0.744 57.282 58.000 0.043 0.000 0.913 93 F CB 1.626 40.652 39.000 0.044 0.000 1.170 93 F HN 0.411 nan 8.300 nan 0.000 0.450 94 Q N 2.876 122.805 119.800 0.216 0.000 2.221 94 Q HA 0.685 5.100 4.340 0.125 0.000 0.242 94 Q C -1.135 174.897 176.000 0.054 0.000 0.940 94 Q CA -0.906 54.946 55.803 0.082 0.000 0.896 94 Q CB 2.146 30.905 28.738 0.035 0.000 1.226 94 Q HN 0.531 nan 8.270 nan 0.000 0.463 95 L N 1.667 122.754 121.223 -0.226 0.000 2.329 95 L HA 0.613 5.028 4.340 0.125 0.000 0.279 95 L C -1.009 175.563 176.870 -0.497 0.000 1.014 95 L CA -0.568 54.166 54.840 -0.177 0.000 0.814 95 L CB 0.711 42.707 42.059 -0.106 0.000 1.257 95 L HN 0.513 nan 8.230 nan 0.000 0.424 96 F N 1.723 121.683 119.950 0.016 0.000 2.588 96 F HA 0.504 5.106 4.527 0.126 0.000 0.310 96 F C -0.225 175.575 175.800 0.001 0.000 1.082 96 F CA -0.670 57.335 58.000 0.008 0.000 0.929 96 F CB 1.749 40.758 39.000 0.016 0.000 1.254 96 F HN 0.157 nan 8.300 nan 0.000 0.455 97 L N 2.169 123.484 121.223 0.154 0.000 2.371 97 L HA 0.391 4.806 4.340 0.125 0.000 0.272 97 L C 0.703 177.638 176.870 0.108 0.000 1.124 97 L CA -0.624 54.273 54.840 0.096 0.000 0.816 97 L CB 1.188 43.277 42.059 0.050 0.000 1.129 97 L HN 0.793 nan 8.230 nan 0.000 0.448 98 T N -2.311 112.289 114.554 0.077 0.000 2.766 98 T HA 0.019 4.444 4.350 0.125 0.000 0.295 98 T C 0.836 175.566 174.700 0.050 0.000 1.024 98 T CA -0.698 61.435 62.100 0.055 0.000 1.018 98 T CB 0.868 69.759 68.868 0.039 0.000 1.002 98 T HN 0.514 nan 8.240 nan 0.000 0.532 99 D N 0.064 120.486 120.400 0.037 0.000 2.116 99 D HA -0.143 4.572 4.640 0.125 0.000 0.193 99 D C 1.880 178.203 176.300 0.038 0.000 0.998 99 D CA 1.764 55.785 54.000 0.035 0.000 0.836 99 D CB -0.324 40.490 40.800 0.023 0.000 0.951 99 D HN 0.890 nan 8.370 nan 0.000 0.449 100 E N -0.001 120.217 120.200 0.031 0.000 2.110 100 E HA -0.121 4.304 4.350 0.125 0.000 0.193 100 E C 2.131 178.758 176.600 0.044 0.000 0.988 100 E CA 1.272 57.689 56.400 0.028 0.000 0.804 100 E CB -0.234 29.477 29.700 0.018 0.000 0.745 100 E HN 0.275 nan 8.360 nan 0.000 0.458 101 G N 1.088 109.918 108.800 0.051 0.000 2.402 101 G HA2 -0.236 3.800 3.960 0.125 0.000 0.216 101 G HA3 -0.236 3.800 3.960 0.125 0.000 0.216 101 G C 1.479 176.437 174.900 0.096 0.000 1.162 101 G CA 0.690 45.829 45.100 0.064 0.000 0.777 101 G HN 0.289 nan 8.290 nan 0.000 0.539 102 L N 1.535 122.813 121.223 0.092 0.000 2.017 102 L HA 0.118 4.533 4.340 0.125 0.000 0.208 102 L C 3.042 179.995 176.870 0.138 0.000 1.073 102 L CA 2.194 57.109 54.840 0.126 0.000 0.745 102 L CB -0.819 41.299 42.059 0.097 0.000 0.894 102 L HN 0.231 nan 8.230 nan 0.000 0.432 103 A N -0.373 122.502 122.820 0.091 0.000 1.908 103 A HA -0.184 4.211 4.320 0.125 0.000 0.218 103 A C 2.196 179.836 177.584 0.093 0.000 1.181 103 A CA 1.980 54.062 52.037 0.074 0.000 0.627 103 A CB -0.748 18.276 19.000 0.040 0.000 0.818 103 A HN 0.452 nan 8.150 nan 0.000 0.445 104 I N -0.688 119.941 120.570 0.097 0.000 2.286 104 I HA -0.180 4.065 4.170 0.125 0.000 0.245 104 I C 2.335 178.533 176.117 0.135 0.000 1.104 104 I CA 2.039 63.407 61.300 0.114 0.000 1.397 104 I CB -1.535 36.514 38.000 0.082 0.000 1.072 104 I HN 0.655 nan 8.210 nan 0.000 0.417 105 H N 1.561 120.663 119.070 0.053 0.000 2.319 105 H HA -0.156 4.475 4.556 0.125 0.000 0.299 105 H C 2.159 177.508 175.328 0.035 0.000 1.092 105 H CA 1.918 57.987 56.048 0.034 0.000 1.302 105 H CB -0.364 29.414 29.762 0.028 0.000 1.373 105 H HN 0.229 nan 8.280 nan 0.000 0.497 106 L N -0.834 120.298 121.223 -0.152 0.000 2.141 106 L HA -0.131 4.284 4.340 0.125 0.000 0.209 106 L C 2.549 179.358 176.870 -0.102 0.000 1.094 106 L CA 1.440 56.163 54.840 -0.196 0.000 0.763 106 L CB -0.531 41.515 42.059 -0.020 0.000 0.908 106 L HN 0.415 nan 8.230 nan 0.000 0.437 107 H N 0.251 119.270 119.070 -0.085 0.000 2.357 107 H HA -0.110 4.523 4.556 0.129 0.000 0.301 107 H C 2.161 177.446 175.328 -0.071 0.000 1.082 107 H CA 1.475 57.489 56.048 -0.058 0.000 1.342 107 H CB 0.088 29.833 29.762 -0.028 0.000 1.389 107 H HN 0.247 nan 8.280 nan 0.000 0.511 108 A N 1.082 123.822 122.820 -0.134 0.000 1.908 108 A HA -0.194 4.202 4.320 0.125 0.000 0.218 108 A C 2.269 179.729 177.584 -0.207 0.000 1.181 108 A CA 1.836 53.770 52.037 -0.172 0.000 0.627 108 A CB -0.383 18.575 19.000 -0.070 0.000 0.818 108 A HN 0.560 nan 8.150 nan 0.000 0.445 109 E N 0.001 120.057 120.200 -0.240 0.000 2.077 109 E HA -0.165 4.260 4.350 0.125 0.000 0.193 109 E C 2.073 178.584 176.600 -0.148 0.000 0.989 109 E CA 1.108 57.389 56.400 -0.199 0.000 0.800 109 E CB -0.437 29.104 29.700 -0.264 0.000 0.746 109 E HN 0.695 nan 8.360 nan 0.000 0.452 110 L N 0.553 121.670 121.223 -0.176 0.000 2.083 110 L HA -0.158 4.257 4.340 0.125 0.000 0.209 110 L C 2.578 179.350 176.870 -0.163 0.000 1.083 110 L CA 0.757 55.511 54.840 -0.144 0.000 0.752 110 L CB -0.390 41.587 42.059 -0.136 0.000 0.899 110 L HN 0.094 nan 8.230 nan 0.000 0.433 111 I N -0.441 119.966 120.570 -0.272 0.000 2.163 111 I HA -0.383 3.863 4.170 0.125 0.000 0.243 111 I C 2.684 178.743 176.117 -0.097 0.000 1.085 111 I CA 1.712 62.887 61.300 -0.208 0.000 1.347 111 I CB -0.184 37.667 38.000 -0.249 0.000 1.044 111 I HN 0.340 nan 8.210 nan 0.000 0.408 112 M N -0.108 119.452 119.600 -0.067 0.000 2.117 112 M HA -0.240 4.315 4.480 0.125 0.000 0.262 112 M C 2.455 178.851 176.300 0.160 0.000 1.065 112 M CA 2.087 57.412 55.300 0.043 0.000 1.114 112 M CB -0.131 32.496 32.600 0.045 0.000 1.361 112 M HN 0.125 nan 8.290 nan 0.000 0.408 113 S N -0.034 115.709 115.700 0.071 0.000 2.368 113 S HA -0.176 4.369 4.470 0.125 0.000 0.225 113 S C 2.062 176.720 174.600 0.096 0.000 1.030 113 S CA 1.644 59.898 58.200 0.090 0.000 0.999 113 S CB -0.370 62.844 63.200 0.024 0.000 0.844 113 S HN 0.633 nan 8.310 nan 0.000 0.459 114 R N 0.252 120.771 120.500 0.031 0.000 2.081 114 R HA -0.059 4.356 4.340 0.125 0.000 0.235 114 R C 2.094 178.395 176.300 0.001 0.000 1.131 114 R CA 1.730 57.838 56.100 0.013 0.000 0.960 114 R CB -0.519 29.770 30.300 -0.019 0.000 0.856 114 R HN 0.351 nan 8.270 nan 0.000 0.436 115 V N 0.461 120.358 119.914 -0.029 0.000 2.332 115 V HA -0.264 3.932 4.120 0.125 0.000 0.248 115 V C 1.883 177.873 176.094 -0.173 0.000 1.055 115 V CA 2.256 64.492 62.300 -0.108 0.000 1.038 115 V CB -0.618 31.101 31.823 -0.174 0.000 0.651 115 V HN 0.467 nan 8.190 nan 0.000 0.450 116 H N -0.268 118.749 119.070 -0.088 0.000 2.321 116 H HA -0.135 4.477 4.556 0.093 0.000 0.300 116 H C 2.241 177.473 175.328 -0.160 0.000 1.087 116 H CA 1.796 57.730 56.048 -0.189 0.000 1.319 116 H CB -0.238 29.539 29.762 0.025 0.000 1.379 116 H HN 0.381 nan 8.280 nan 0.000 0.501 117 D N 0.591 121.070 120.400 0.132 0.000 2.116 117 D HA -0.153 4.562 4.640 0.125 0.000 0.193 117 D C 1.917 178.246 176.300 0.048 0.000 0.998 117 D CA 1.367 55.446 54.000 0.131 0.000 0.836 117 D CB -0.241 40.618 40.800 0.099 0.000 0.951 117 D HN 0.532 nan 8.370 nan 0.000 0.449 118 E N -0.324 119.871 120.200 -0.009 0.000 2.150 118 E HA -0.137 4.288 4.350 0.125 0.000 0.193 118 E C 2.005 178.562 176.600 -0.072 0.000 0.985 118 E CA 0.154 56.542 56.400 -0.020 0.000 0.814 118 E CB -0.031 29.662 29.700 -0.011 0.000 0.752 118 E HN 0.118 nan 8.360 nan 0.000 0.466 119 L N -0.107 120.998 121.223 -0.197 0.000 2.017 119 L HA -0.128 4.287 4.340 0.125 0.000 0.208 119 L C 1.713 178.423 176.870 -0.267 0.000 1.073 119 L CA 1.764 56.382 54.840 -0.370 0.000 0.745 119 L CB -0.279 41.355 42.059 -0.708 0.000 0.894 119 L HN 0.076 nan 8.230 nan 0.000 0.432 120 F N -1.316 118.645 119.950 0.018 0.000 2.530 120 F HA 0.162 4.726 4.527 0.062 0.000 0.292 120 F C 2.384 178.188 175.800 0.006 0.000 1.109 120 F CA 0.296 58.305 58.000 0.015 0.000 1.450 120 F CB -0.559 38.466 39.000 0.042 0.000 1.114 120 F HN 0.110 nan 8.300 nan 0.000 0.560 121 A N 1.076 123.997 122.820 0.168 0.000 2.032 121 A HA -0.169 4.226 4.320 0.125 0.000 0.221 121 A C -0.383 177.239 177.584 0.064 0.000 1.165 121 A CA 1.505 53.602 52.037 0.100 0.000 0.645 121 A CB -1.892 17.148 19.000 0.065 0.000 0.807 121 A HN 0.245 nan 8.150 nan 0.000 0.453 122 P HA 0.041 nan 4.420 nan 0.000 0.226 122 P C 0.137 177.455 177.300 0.032 0.000 1.153 122 P CA 0.580 63.696 63.100 0.026 0.000 0.777 122 P CB -0.031 31.672 31.700 0.005 0.000 0.794 123 L N 0.103 121.359 121.223 0.055 0.000 2.371 123 L HA 0.189 4.604 4.340 0.125 0.000 0.272 123 L C 1.123 178.010 176.870 0.029 0.000 1.124 123 L CA -0.701 54.164 54.840 0.041 0.000 0.816 123 L CB 0.548 42.642 42.059 0.057 0.000 1.129 123 L HN -0.004 nan 8.230 nan 0.000 0.448 124 T N -0.416 114.147 114.554 0.014 0.000 2.856 124 T HA 0.101 4.526 4.350 0.125 0.000 0.306 124 T C -1.838 172.865 174.700 0.005 0.000 1.062 124 T CA -1.305 60.800 62.100 0.009 0.000 1.083 124 T CB 0.847 69.716 68.868 0.003 0.000 0.984 124 T HN 0.374 nan 8.240 nan 0.000 0.542 125 P HA -0.129 nan 4.420 nan 0.000 0.216 125 P C 1.887 179.182 177.300 -0.009 0.000 1.153 125 P CA 1.267 64.365 63.100 -0.003 0.000 0.858 125 P CB -0.398 31.302 31.700 0.000 0.000 0.789 126 V N -1.709 118.201 119.914 -0.007 0.000 2.343 126 V HA -0.250 3.946 4.120 0.125 0.000 0.247 126 V C 2.019 178.104 176.094 -0.017 0.000 1.051 126 V CA 1.780 64.074 62.300 -0.009 0.000 1.036 126 V CB -1.738 30.081 31.823 -0.006 0.000 0.654 126 V HN 0.090 nan 8.190 nan 0.000 0.451 127 E N 0.320 120.511 120.200 -0.016 0.000 2.077 127 E HA -0.243 4.182 4.350 0.125 0.000 0.193 127 E C 2.431 179.009 176.600 -0.036 0.000 0.989 127 E CA 1.726 58.112 56.400 -0.023 0.000 0.800 127 E CB -0.252 29.441 29.700 -0.012 0.000 0.746 127 E HN 0.725 nan 8.360 nan 0.000 0.452 128 Q N 0.114 119.892 119.800 -0.037 0.000 2.084 128 Q HA -0.135 4.280 4.340 0.125 0.000 0.202 128 Q C 2.269 178.216 176.000 -0.087 0.000 0.978 128 Q CA 1.266 57.022 55.803 -0.078 0.000 0.844 128 Q CB -0.159 28.536 28.738 -0.072 0.000 0.898 128 Q HN 0.238 nan 8.270 nan 0.000 0.426 129 A N 0.466 123.256 122.820 -0.050 0.000 1.933 129 A HA -0.171 4.224 4.320 0.125 0.000 0.218 129 A C 2.221 179.798 177.584 -0.012 0.000 1.175 129 A CA 1.811 53.831 52.037 -0.029 0.000 0.628 129 A CB -0.782 18.212 19.000 -0.009 0.000 0.814 129 A HN 0.303 nan 8.150 nan 0.000 0.444 130 T N 0.046 114.581 114.554 -0.031 0.000 2.777 130 T HA -0.120 4.305 4.350 0.125 0.000 0.266 130 T C 1.821 176.457 174.700 -0.107 0.000 1.040 130 T CA 1.468 63.528 62.100 -0.068 0.000 1.141 130 T CB -0.339 68.477 68.868 -0.087 0.000 0.868 130 T HN 0.309 nan 8.240 nan 0.000 0.444 131 L N 1.440 122.609 121.223 -0.089 0.000 2.046 131 L HA -0.026 4.389 4.340 0.125 0.000 0.208 131 L C 2.417 179.243 176.870 -0.072 0.000 1.077 131 L CA 1.447 56.232 54.840 -0.090 0.000 0.747 131 L CB -0.825 41.179 42.059 -0.092 0.000 0.896 131 L HN 0.072 nan 8.230 nan 0.000 0.432 132 V N -0.111 119.760 119.914 -0.071 0.000 2.287 132 V HA -0.346 3.849 4.120 0.125 0.000 0.248 132 V C 2.678 178.805 176.094 0.056 0.000 1.053 132 V CA 1.977 64.254 62.300 -0.039 0.000 1.027 132 V CB -1.134 30.659 31.823 -0.051 0.000 0.646 132 V HN 0.735 nan 8.190 nan 0.000 0.447 133 H N 0.447 119.493 119.070 -0.041 0.000 2.352 133 H HA -0.143 4.485 4.556 0.120 0.000 0.299 133 H C 1.968 177.287 175.328 -0.016 0.000 1.097 133 H CA 2.075 58.109 56.048 -0.024 0.000 1.311 133 H CB -0.616 29.133 29.762 -0.021 0.000 1.377 133 H HN 0.374 nan 8.280 nan 0.000 0.504 134 L N -0.277 120.986 121.223 0.067 0.000 2.056 134 L HA -0.107 4.308 4.340 0.125 0.000 0.207 134 L C 2.947 179.864 176.870 0.077 0.000 1.078 134 L CA 0.905 55.745 54.840 -0.001 0.000 0.749 134 L CB -0.387 41.572 42.059 -0.166 0.000 0.901 134 L HN 0.212 nan 8.230 nan 0.000 0.433 135 L N -0.495 120.758 121.223 0.051 0.000 2.046 135 L HA -0.228 4.187 4.340 0.125 0.000 0.208 135 L C 2.219 179.133 176.870 0.073 0.000 1.077 135 L CA 1.081 55.955 54.840 0.056 0.000 0.747 135 L CB -0.628 41.457 42.059 0.045 0.000 0.896 135 L HN 0.275 nan 8.230 nan 0.000 0.432 136 D N -0.461 119.986 120.400 0.078 0.000 2.144 136 D HA -0.231 4.484 4.640 0.125 0.000 0.199 136 D C 2.141 178.478 176.300 0.062 0.000 0.984 136 D CA 1.016 55.052 54.000 0.060 0.000 0.834 136 D CB -0.087 40.736 40.800 0.039 0.000 0.955 136 D HN 0.348 nan 8.370 nan 0.000 0.465 137 Q N -0.149 119.715 119.800 0.106 0.000 2.170 137 Q HA -0.127 4.289 4.340 0.125 0.000 0.203 137 Q C 2.033 178.075 176.000 0.071 0.000 0.976 137 Q CA 1.021 56.878 55.803 0.091 0.000 0.858 137 Q CB -0.014 28.832 28.738 0.180 0.000 0.907 137 Q HN 0.257 nan 8.270 nan 0.000 0.433 138 C N -0.000 119.343 119.300 0.073 0.000 2.413 138 C HA -0.134 4.401 4.460 0.125 0.000 0.277 138 C C 2.370 177.390 174.990 0.051 0.000 1.265 138 C CA 0.613 59.667 59.018 0.060 0.000 1.752 138 C CB -0.858 26.920 27.740 0.064 0.000 1.998 138 C HN 0.536 nan 8.230 nan 0.000 0.489 139 L N 0.076 121.329 121.223 0.049 0.000 2.316 139 L HA 0.087 4.503 4.340 0.125 0.000 0.207 139 L C 2.884 179.770 176.870 0.027 0.000 1.070 139 L CA 1.034 55.897 54.840 0.039 0.000 0.820 139 L CB -0.961 41.122 42.059 0.040 0.000 0.992 139 L HN 0.223 nan 8.230 nan 0.000 0.466 140 A N 0.798 123.632 122.820 0.023 0.000 1.917 140 A HA -0.047 4.348 4.320 0.125 0.000 0.219 140 A C 1.526 179.117 177.584 0.011 0.000 1.182 140 A CA 1.640 53.683 52.037 0.011 0.000 0.633 140 A CB -0.540 18.460 19.000 -0.000 0.000 0.819 140 A HN 0.377 nan 8.150 nan 0.000 0.448 141 A N 0.000 122.830 122.820 0.017 0.000 2.254 141 A HA 0.000 4.395 4.320 0.125 0.000 0.244 141 A CA 0.000 52.047 52.037 0.017 0.000 0.836 141 A CB 0.000 19.013 19.000 0.022 0.000 0.831 141 A HN 0.000 nan 8.150 nan 0.000 0.486