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 2cht_1_F DATA FIRST_RESID 2 DATA SEQUENCE MIRGIRGATT VERDTEEEIL QKTKQLLEKI IEENHTKPED VVQMLLSATP DATA SEQUENCE DLHAVFPAKA VRELSGWQYV PVTCMQEMDV TGGLKKCIRV MMTVQTDVPQ DATA SEQUENCE DQIRHVYLEK AVVLRPDL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.307 176.300 0.012 0.000 1.140 2 M CA 0.000 55.306 55.300 0.009 0.000 0.988 2 M CB 0.000 32.606 32.600 0.011 0.000 1.302 3 I N 2.352 122.931 120.570 0.015 0.000 2.377 3 I HA 0.698 nan 4.170 nan 0.000 0.293 3 I C -0.856 175.278 176.117 0.028 0.000 0.987 3 I CA -0.838 60.474 61.300 0.020 0.000 1.185 3 I CB 0.828 38.838 38.000 0.017 0.000 1.341 3 I HN 0.110 8.329 8.210 0.015 0.000 0.455 4 R N 5.406 125.928 120.500 0.037 0.000 2.725 4 R HA 0.465 nan 4.340 nan 0.000 0.277 4 R C -1.488 174.854 176.300 0.068 0.000 0.987 4 R CA -2.357 53.773 56.100 0.051 0.000 0.901 4 R CB 4.055 34.383 30.300 0.048 0.000 1.207 4 R HN 0.735 9.027 8.270 0.037 0.000 0.463 5 G N -0.343 108.510 108.800 0.089 0.000 2.400 5 G HA2 0.648 nan 3.960 nan 0.000 0.301 5 G HA3 0.648 nan 3.960 nan 0.000 0.301 5 G C -1.651 173.361 174.900 0.187 0.000 1.154 5 G CA -1.284 43.880 45.100 0.107 0.000 0.852 5 G HN 0.290 8.633 8.290 0.089 0.000 0.511 6 I N 1.597 122.273 120.570 0.178 0.000 2.466 6 I HA 0.251 nan 4.170 nan 0.000 0.279 6 I C -0.671 175.575 176.117 0.214 0.000 1.033 6 I CA -0.965 60.491 61.300 0.261 0.000 1.123 6 I CB 0.865 38.946 38.000 0.135 0.000 1.237 6 I HN 0.562 8.848 8.210 0.127 0.000 0.460 7 R N 6.555 127.187 120.500 0.221 0.000 2.738 7 R HA 0.310 nan 4.340 nan 0.000 0.268 7 R C -0.338 175.938 176.300 -0.040 0.000 1.062 7 R CA -1.055 55.051 56.100 0.009 0.000 1.158 7 R CB 0.359 30.582 30.300 -0.128 0.000 1.046 7 R HN -0.167 8.248 8.270 0.241 0.000 0.493 8 G N -3.513 105.148 108.800 -0.232 0.000 2.698 8 G HA2 0.767 nan 3.960 nan 0.000 0.293 8 G HA3 0.767 nan 3.960 nan 0.000 0.293 8 G C -3.021 171.596 174.900 -0.470 0.000 1.437 8 G CA 0.113 44.988 45.100 -0.375 0.000 0.852 8 G HN -0.374 7.796 8.290 -0.200 0.000 0.499 9 A N -0.593 121.911 122.820 -0.527 0.000 2.589 9 A HA 0.906 nan 4.320 nan 0.000 0.296 9 A C -2.765 174.726 177.584 -0.154 0.000 1.062 9 A CA -0.338 51.520 52.037 -0.298 0.000 0.686 9 A CB 3.283 22.120 19.000 -0.270 0.000 1.282 9 A HN 0.421 8.240 8.150 -0.552 0.000 0.404 10 T N -0.899 113.611 114.554 -0.074 0.000 2.731 10 T HA 0.575 nan 4.350 nan 0.000 0.300 10 T C -2.499 172.190 174.700 -0.019 0.000 1.283 10 T CA -1.159 60.919 62.100 -0.036 0.000 1.005 10 T CB 2.832 71.671 68.868 -0.047 0.000 1.420 10 T HN 0.145 8.345 8.240 -0.067 0.000 0.503 11 T N -1.353 113.194 114.554 -0.012 0.000 2.952 11 T HA 0.700 nan 4.350 nan 0.000 0.305 11 T C -1.183 173.509 174.700 -0.013 0.000 1.064 11 T CA -1.384 60.710 62.100 -0.010 0.000 1.008 11 T CB 2.253 71.121 68.868 0.000 0.000 1.078 11 T HN -0.210 8.023 8.240 -0.012 0.000 0.459 12 V N -1.359 118.544 119.914 -0.017 0.000 2.612 12 V HA 0.475 nan 4.120 nan 0.000 0.301 12 V C -0.808 175.278 176.094 -0.014 0.000 1.046 12 V CA -2.301 59.989 62.300 -0.017 0.000 0.946 12 V CB 1.088 32.898 31.823 -0.022 0.000 1.003 12 V HN 0.340 8.518 8.190 -0.020 0.000 0.459 13 E N 3.782 123.976 120.200 -0.011 0.000 2.216 13 E HA -0.098 nan 4.350 nan 0.000 0.192 13 E C -0.198 176.397 176.600 -0.008 0.000 0.988 13 E CA 2.002 58.397 56.400 -0.008 0.000 0.834 13 E CB 0.715 30.411 29.700 -0.006 0.000 0.772 13 E HN 0.384 8.821 8.360 -0.011 -0.084 0.479 14 R N -4.038 116.456 120.500 -0.010 0.000 2.740 14 R HA 0.167 nan 4.340 nan 0.000 0.273 14 R C -2.155 174.138 176.300 -0.012 0.000 0.998 14 R CA -1.300 54.795 56.100 -0.009 0.000 0.900 14 R CB 2.936 33.232 30.300 -0.007 0.000 1.223 14 R HN -0.739 7.590 8.270 -0.012 -0.066 0.466 15 D N 1.992 122.386 120.400 -0.010 0.000 2.470 15 D HA -0.044 nan 4.640 nan 0.000 0.226 15 D C -1.335 174.959 176.300 -0.009 0.000 1.196 15 D CA 0.512 54.504 54.000 -0.013 0.000 0.979 15 D CB -0.869 39.929 40.800 -0.003 0.000 1.059 15 D HN -0.019 8.348 8.370 -0.005 0.000 0.515 16 T N 3.885 118.431 114.554 -0.013 0.000 2.896 16 T HA 0.212 nan 4.350 nan 0.000 0.297 16 T C -0.285 174.407 174.700 -0.012 0.000 1.108 16 T CA -1.747 60.347 62.100 -0.010 0.000 1.004 16 T CB 2.062 70.925 68.868 -0.008 0.000 1.159 16 T HN -0.644 7.587 8.240 -0.016 0.000 0.499 17 E N 4.452 124.647 120.200 -0.009 0.000 2.110 17 E HA -0.297 nan 4.350 nan 0.000 0.193 17 E C 1.174 177.770 176.600 -0.006 0.000 0.988 17 E CA 4.254 60.650 56.400 -0.007 0.000 0.804 17 E CB 0.067 29.766 29.700 -0.002 0.000 0.745 17 E HN 0.530 8.885 8.360 -0.008 0.000 0.458 18 E N -1.806 118.390 120.200 -0.007 0.000 2.153 18 E HA -0.284 nan 4.350 nan 0.000 0.194 18 E C 2.129 178.722 176.600 -0.011 0.000 0.988 18 E CA 2.943 59.338 56.400 -0.008 0.000 0.811 18 E CB -0.055 29.641 29.700 -0.007 0.000 0.746 18 E HN 0.068 8.424 8.360 -0.006 0.000 0.466 19 E N 0.002 120.195 120.200 -0.012 0.000 2.042 19 E HA -0.158 nan 4.350 nan 0.000 0.189 19 E C 2.201 178.790 176.600 -0.017 0.000 0.974 19 E CA 2.527 58.918 56.400 -0.014 0.000 0.806 19 E CB 0.128 29.819 29.700 -0.014 0.000 0.769 19 E HN -0.838 7.375 8.360 -0.011 0.140 0.451 20 I N 0.215 120.775 120.570 -0.017 0.000 2.151 20 I HA -0.519 nan 4.170 nan 0.000 0.243 20 I C 2.185 178.293 176.117 -0.015 0.000 1.080 20 I CA 4.489 65.778 61.300 -0.018 0.000 1.339 20 I CB -0.005 37.984 38.000 -0.019 0.000 1.039 20 I HN 0.078 8.278 8.210 -0.016 0.000 0.409 21 L N -3.644 117.572 121.223 -0.011 0.000 2.217 21 L HA -0.308 nan 4.340 nan 0.000 0.211 21 L C 2.112 178.967 176.870 -0.025 0.000 1.107 21 L CA 2.802 57.634 54.840 -0.013 0.000 0.783 21 L CB -0.798 41.258 42.059 -0.006 0.000 0.919 21 L HN -0.358 7.867 8.230 -0.008 0.000 0.442 22 Q N -0.088 119.698 119.800 -0.024 0.000 2.123 22 Q HA -0.277 nan 4.340 nan 0.000 0.199 22 Q C 2.402 178.382 176.000 -0.033 0.000 0.966 22 Q CA 3.239 59.026 55.803 -0.028 0.000 0.845 22 Q CB -0.198 28.527 28.738 -0.022 0.000 0.907 22 Q HN -0.543 7.620 8.270 -0.019 0.095 0.439 23 K N -0.735 119.647 120.400 -0.031 0.000 2.044 23 K HA -0.121 nan 4.320 nan 0.000 0.204 23 K C 2.401 178.974 176.600 -0.045 0.000 1.049 23 K CA 2.431 58.698 56.287 -0.034 0.000 0.945 23 K CB -0.300 32.183 32.500 -0.029 0.000 0.724 23 K HN 0.131 8.365 8.250 -0.027 0.000 0.440 24 T N 2.993 117.520 114.554 -0.044 0.000 2.737 24 T HA -0.309 nan 4.350 nan 0.000 0.269 24 T C 1.724 176.378 174.700 -0.077 0.000 1.040 24 T CA 5.223 67.290 62.100 -0.054 0.000 1.142 24 T CB -0.740 68.104 68.868 -0.039 0.000 0.861 24 T HN -0.004 8.215 8.240 -0.035 0.000 0.456 25 K N 0.208 120.562 120.400 -0.076 0.000 2.217 25 K HA -0.334 nan 4.320 nan 0.000 0.202 25 K C 2.134 178.672 176.600 -0.103 0.000 1.051 25 K CA 3.296 59.522 56.287 -0.102 0.000 0.952 25 K CB -0.212 32.238 32.500 -0.083 0.000 0.736 25 K HN -0.221 7.989 8.250 -0.059 0.005 0.453 26 Q N -0.451 119.303 119.800 -0.076 0.000 2.083 26 Q HA -0.272 nan 4.340 nan 0.000 0.198 26 Q C 2.419 178.374 176.000 -0.075 0.000 0.969 26 Q CA 2.971 58.733 55.803 -0.067 0.000 0.838 26 Q CB -0.042 28.667 28.738 -0.047 0.000 0.900 26 Q HN -0.696 7.421 8.270 -0.064 0.114 0.436 27 L N 0.859 122.036 121.223 -0.077 0.000 1.989 27 L HA -0.334 nan 4.340 nan 0.000 0.211 27 L C 1.504 178.311 176.870 -0.105 0.000 1.071 27 L CA 3.404 58.194 54.840 -0.083 0.000 0.749 27 L CB -0.281 41.728 42.059 -0.084 0.000 0.890 27 L HN -0.169 8.018 8.230 -0.072 0.000 0.431 28 L N -2.967 118.170 121.223 -0.142 0.000 2.046 28 L HA -0.538 nan 4.340 nan 0.000 0.208 28 L C 2.138 178.870 176.870 -0.229 0.000 1.077 28 L CA 3.522 58.233 54.840 -0.214 0.000 0.747 28 L CB -0.729 41.147 42.059 -0.305 0.000 0.896 28 L HN 0.119 8.268 8.230 -0.135 0.000 0.432 29 E N -1.134 118.950 120.200 -0.194 0.000 2.110 29 E HA -0.424 nan 4.350 nan 0.000 0.193 29 E C 2.498 179.045 176.600 -0.088 0.000 0.988 29 E CA 3.321 59.629 56.400 -0.153 0.000 0.804 29 E CB -0.393 29.238 29.700 -0.116 0.000 0.745 29 E HN -0.318 7.936 8.360 -0.176 0.000 0.458 30 K N 0.064 120.422 120.400 -0.069 0.000 2.031 30 K HA -0.182 nan 4.320 nan 0.000 0.205 30 K C 2.132 178.720 176.600 -0.020 0.000 1.049 30 K CA 2.300 58.567 56.287 -0.034 0.000 0.939 30 K CB -0.478 32.004 32.500 -0.029 0.000 0.717 30 K HN -0.287 7.809 8.250 -0.082 0.105 0.438 31 I N 0.028 120.576 120.570 -0.036 0.000 2.151 31 I HA -0.577 nan 4.170 nan 0.000 0.243 31 I C 2.127 178.259 176.117 0.023 0.000 1.080 31 I CA 4.226 65.520 61.300 -0.009 0.000 1.339 31 I CB -0.032 37.954 38.000 -0.023 0.000 1.039 31 I HN -0.154 8.019 8.210 -0.061 0.000 0.409 32 I N -1.356 119.218 120.570 0.006 0.000 2.113 32 I HA -0.708 nan 4.170 nan 0.000 0.238 32 I C 1.474 177.639 176.117 0.079 0.000 1.070 32 I CA 4.513 65.854 61.300 0.069 0.000 1.332 32 I CB -0.334 37.678 38.000 0.020 0.000 1.044 32 I HN -0.129 8.045 8.210 -0.060 0.000 0.402 33 E N -0.292 119.934 120.200 0.043 0.000 2.048 33 E HA -0.528 nan 4.350 nan 0.000 0.202 33 E C 2.548 179.231 176.600 0.139 0.000 1.021 33 E CA 3.669 60.109 56.400 0.068 0.000 0.825 33 E CB -0.247 29.471 29.700 0.030 0.000 0.756 33 E HN -0.367 7.996 8.360 0.005 0.000 0.454 34 E N -3.328 116.922 120.200 0.084 0.000 2.204 34 E HA -0.245 nan 4.350 nan 0.000 0.194 34 E C 1.918 178.557 176.600 0.065 0.000 0.989 34 E CA 2.061 58.500 56.400 0.064 0.000 0.824 34 E CB -0.188 29.529 29.700 0.029 0.000 0.756 34 E HN 0.009 8.401 8.360 0.052 0.000 0.477 35 N N -3.859 114.897 118.700 0.094 0.000 2.184 35 N HA 0.054 nan 4.740 nan 0.000 0.206 35 N C -0.746 174.874 175.510 0.184 0.000 1.151 35 N CA -0.155 52.944 53.050 0.080 0.000 0.878 35 N CB 1.531 40.049 38.487 0.053 0.000 1.014 35 N HN -0.173 8.149 8.380 0.100 0.118 0.512 36 H N -4.270 114.823 119.070 0.038 0.000 2.791 36 H HA -0.274 nan 4.556 nan 0.000 0.302 36 H C -1.157 174.215 175.328 0.073 0.000 1.198 36 H CA 1.034 57.111 56.048 0.048 0.000 1.145 36 H CB -2.565 27.215 29.762 0.030 0.000 1.385 36 H HN 0.255 8.557 8.280 0.300 0.158 0.409 37 T N -1.167 113.500 114.554 0.189 0.000 2.832 37 T HA 0.047 nan 4.350 nan 0.000 0.296 37 T C -0.316 174.506 174.700 0.204 0.000 0.968 37 T CA 0.054 62.271 62.100 0.195 0.000 1.107 37 T CB 0.479 69.511 68.868 0.274 0.000 0.916 37 T HN -0.608 7.744 8.240 0.187 0.000 0.517 38 K N 4.703 125.151 120.400 0.081 0.000 2.183 38 K HA 0.494 nan 4.320 nan 0.000 0.274 38 K C 0.506 176.971 176.600 -0.225 0.000 1.009 38 K CA -2.761 53.520 56.287 -0.010 0.000 0.888 38 K CB -0.001 32.478 32.500 -0.035 0.000 1.078 38 K HN -0.506 7.992 8.250 0.055 -0.215 0.459 39 P HA -0.295 nan 4.420 nan 0.000 0.216 39 P C 1.259 178.215 177.300 -0.573 0.000 1.157 39 P CA 2.776 65.169 63.100 -1.178 0.000 0.880 39 P CB -0.131 30.771 31.700 -1.330 0.000 0.791 40 E N -2.554 117.457 120.200 -0.315 0.000 2.331 40 E HA -0.233 nan 4.350 nan 0.000 0.199 40 E C 1.090 177.603 176.600 -0.144 0.000 1.008 40 E CA 2.363 58.651 56.400 -0.186 0.000 0.843 40 E CB -1.388 28.239 29.700 -0.121 0.000 0.761 40 E HN 0.492 8.684 8.360 -0.280 0.000 0.507 41 D N -0.907 119.408 120.400 -0.141 0.000 2.234 41 D HA -0.015 nan 4.640 nan 0.000 0.205 41 D C 0.045 176.302 176.300 -0.071 0.000 0.962 41 D CA 1.121 55.074 54.000 -0.079 0.000 0.855 41 D CB 0.649 41.425 40.800 -0.040 0.000 0.951 41 D HN -0.188 7.901 8.370 -0.183 0.171 0.500 42 V N 1.290 121.129 119.914 -0.125 0.000 2.439 42 V HA -0.099 nan 4.120 nan 0.000 0.271 42 V C 1.055 177.116 176.094 -0.054 0.000 1.040 42 V CA 0.957 63.211 62.300 -0.075 0.000 1.002 42 V CB -0.488 31.260 31.823 -0.125 0.000 1.000 42 V HN -0.431 7.462 8.190 -0.217 0.167 0.477 43 V N 8.177 128.084 119.914 -0.012 0.000 2.295 43 V HA -0.187 nan 4.120 nan 0.000 0.246 43 V C -0.078 176.019 176.094 0.004 0.000 1.049 43 V CA 2.611 64.908 62.300 -0.006 0.000 1.024 43 V CB 0.255 32.083 31.823 0.007 0.000 0.648 43 V HN 0.920 9.113 8.190 0.003 0.000 0.447 44 Q N -8.701 111.115 119.800 0.025 0.000 2.959 44 Q HA 0.228 nan 4.340 nan 0.000 0.288 44 Q C -2.685 173.353 176.000 0.063 0.000 0.911 44 Q CA -0.550 55.277 55.803 0.039 0.000 0.800 44 Q CB 2.624 31.379 28.738 0.027 0.000 1.645 44 Q HN -0.810 7.481 8.270 0.035 0.000 0.454 45 M N -0.122 119.520 119.600 0.069 0.000 2.446 45 M HA 0.789 nan 4.480 nan 0.000 0.294 45 M C -2.380 173.951 176.300 0.051 0.000 1.158 45 M CA -0.749 54.598 55.300 0.079 0.000 0.899 45 M CB 4.484 37.159 32.600 0.125 0.000 1.687 45 M HN 0.373 8.698 8.290 0.058 0.000 0.455 46 L N 1.189 122.436 121.223 0.041 0.000 2.370 46 L HA 0.837 nan 4.340 nan 0.000 0.266 46 L C -1.792 175.094 176.870 0.025 0.000 1.002 46 L CA -1.046 53.812 54.840 0.029 0.000 0.818 46 L CB 3.597 45.671 42.059 0.025 0.000 1.325 46 L HN 0.766 9.022 8.230 0.044 0.000 0.418 47 L N 1.125 122.364 121.223 0.026 0.000 2.491 47 L HA 0.467 nan 4.340 nan 0.000 0.267 47 L C -1.826 175.062 176.870 0.031 0.000 0.971 47 L CA -0.362 54.491 54.840 0.022 0.000 0.857 47 L CB 3.067 45.143 42.059 0.028 0.000 1.226 47 L HN 0.159 8.407 8.230 0.031 0.000 0.408 48 S N 3.586 119.296 115.700 0.015 0.000 2.672 48 S HA 0.760 nan 4.470 nan 0.000 0.276 48 S C -1.233 173.369 174.600 0.004 0.000 1.207 48 S CA -1.782 56.427 58.200 0.016 0.000 1.002 48 S CB 1.774 64.979 63.200 0.008 0.000 0.998 48 S HN 0.591 8.903 8.310 0.003 0.000 0.542 49 A N -1.124 121.692 122.820 -0.007 0.000 2.449 49 A HA 0.680 nan 4.320 nan 0.000 0.302 49 A C -1.355 176.198 177.584 -0.050 0.000 1.048 49 A CA -1.237 50.778 52.037 -0.036 0.000 0.708 49 A CB 3.027 21.993 19.000 -0.057 0.000 1.274 49 A HN 0.015 8.165 8.150 0.000 0.000 0.410 50 T N -1.269 113.250 114.554 -0.059 0.000 2.855 50 T HA 0.137 nan 4.350 nan 0.000 0.314 50 T C -0.602 174.036 174.700 -0.104 0.000 1.077 50 T CA -1.008 61.056 62.100 -0.060 0.000 1.095 50 T CB -1.189 67.650 68.868 -0.048 0.000 0.987 50 T HN 0.073 8.281 8.240 -0.053 0.000 0.546 51 P HA -0.220 nan 4.420 nan 0.000 0.222 51 P C -0.684 176.507 177.300 -0.181 0.000 1.142 51 P CA 2.430 65.474 63.100 -0.092 0.000 0.788 51 P CB -0.114 31.576 31.700 -0.016 0.000 0.767 52 D N -6.341 113.964 120.400 -0.158 0.000 2.340 52 D HA -0.064 nan 4.640 nan 0.000 0.220 52 D C -0.608 175.540 176.300 -0.253 0.000 1.039 52 D CA -0.074 53.844 54.000 -0.136 0.000 0.866 52 D CB -0.602 40.171 40.800 -0.044 0.000 0.913 52 D HN 0.121 8.357 8.370 -0.113 0.065 0.523 53 L N -0.313 120.668 121.223 -0.403 0.000 2.313 53 L HA 0.161 nan 4.340 nan 0.000 0.283 53 L C -0.598 175.959 176.870 -0.521 0.000 1.013 53 L CA -0.601 54.047 54.840 -0.321 0.000 0.816 53 L CB 1.539 43.490 42.059 -0.181 0.000 1.236 53 L HN -0.386 7.533 8.230 -0.423 0.057 0.419 54 H N 4.217 123.236 119.070 -0.086 0.000 3.876 54 H HA 0.112 nan 4.556 nan 0.000 0.262 54 H C 0.514 175.759 175.328 -0.139 0.000 1.158 54 H CA 0.467 56.441 56.048 -0.122 0.000 1.170 54 H CB 1.849 31.555 29.762 -0.092 0.000 1.528 54 H HN 0.145 8.798 8.280 -0.084 -0.424 0.689 55 A N 0.598 123.410 122.820 -0.014 0.000 1.968 55 A HA -0.129 nan 4.320 nan 0.000 0.217 55 A C -1.076 176.466 177.584 -0.070 0.000 1.169 55 A CA 1.839 53.857 52.037 -0.032 0.000 0.638 55 A CB 0.869 19.857 19.000 -0.019 0.000 0.812 55 A HN -0.212 8.185 8.150 -0.028 -0.264 0.446 56 V N -4.373 115.481 119.914 -0.099 0.000 3.147 56 V HA 0.207 nan 4.120 nan 0.000 0.299 56 V C -1.967 174.066 176.094 -0.101 0.000 1.302 56 V CA -1.668 60.581 62.300 -0.084 0.000 1.015 56 V CB 2.834 34.658 31.823 0.002 0.000 1.086 56 V HN -0.546 7.583 8.190 -0.102 0.000 0.437 57 F N 4.739 124.692 119.950 0.005 0.000 2.495 57 F HA 0.281 nan 4.527 nan 0.000 0.365 57 F C -0.756 175.039 175.800 -0.009 0.000 1.090 57 F CA -1.339 56.660 58.000 -0.001 0.000 1.235 57 F CB 0.168 39.170 39.000 0.004 0.000 1.119 57 F HN 0.163 8.549 8.300 0.144 0.000 0.562 58 P HA -0.240 nan 4.420 nan 0.000 0.218 58 P C -0.009 177.336 177.300 0.076 0.000 1.149 58 P CA 2.070 65.218 63.100 0.079 0.000 0.817 58 P CB -0.074 31.653 31.700 0.046 0.000 0.785 59 A N -3.113 119.768 122.820 0.101 0.000 2.032 59 A HA -0.291 nan 4.320 nan 0.000 0.221 59 A C 2.092 179.698 177.584 0.037 0.000 1.165 59 A CA 2.762 54.828 52.037 0.048 0.000 0.645 59 A CB -0.889 18.113 19.000 0.002 0.000 0.807 59 A HN -0.281 7.951 8.150 0.151 0.009 0.453 60 K N -0.859 119.584 120.400 0.071 0.000 2.097 60 K HA -0.298 nan 4.320 nan 0.000 0.206 60 K C 1.926 178.539 176.600 0.021 0.000 1.049 60 K CA 2.618 58.934 56.287 0.049 0.000 0.933 60 K CB -0.084 32.465 32.500 0.082 0.000 0.717 60 K HN -0.410 7.778 8.250 0.130 0.140 0.442 61 A N -1.668 121.160 122.820 0.013 0.000 1.986 61 A HA -0.208 nan 4.320 nan 0.000 0.220 61 A C 2.406 179.965 177.584 -0.041 0.000 1.171 61 A CA 2.871 54.897 52.037 -0.018 0.000 0.640 61 A CB -0.845 18.137 19.000 -0.031 0.000 0.811 61 A HN 0.043 8.097 8.150 0.028 0.113 0.451 62 V N -0.759 119.138 119.914 -0.029 0.000 2.282 62 V HA -0.477 nan 4.120 nan 0.000 0.249 62 V C 2.432 178.524 176.094 -0.002 0.000 1.057 62 V CA 3.956 66.237 62.300 -0.031 0.000 1.032 62 V CB -0.926 30.922 31.823 0.042 0.000 0.645 62 V HN -0.523 7.519 8.190 -0.008 0.143 0.447 63 R N -2.612 117.894 120.500 0.011 0.000 2.193 63 R HA -0.305 nan 4.340 nan 0.000 0.229 63 R C 1.333 177.631 176.300 -0.004 0.000 1.110 63 R CA 2.663 58.769 56.100 0.010 0.000 0.988 63 R CB -0.335 29.963 30.300 -0.004 0.000 0.871 63 R HN -0.427 7.836 8.270 0.007 0.011 0.458 64 E N -3.386 116.800 120.200 -0.022 0.000 2.482 64 E HA -0.117 nan 4.350 nan 0.000 0.196 64 E C 0.144 176.716 176.600 -0.046 0.000 1.047 64 E CA 0.485 56.867 56.400 -0.031 0.000 0.869 64 E CB 0.212 29.890 29.700 -0.037 0.000 0.836 64 E HN -0.482 7.688 8.360 -0.029 0.173 0.520 65 L N 1.407 122.590 121.223 -0.067 0.000 2.265 65 L HA 0.105 nan 4.340 nan 0.000 0.288 65 L C -0.264 176.644 176.870 0.063 0.000 1.058 65 L CA -0.700 54.082 54.840 -0.097 0.000 0.809 65 L CB 0.262 42.097 42.059 -0.374 0.000 1.179 65 L HN -0.290 7.729 8.230 -0.058 0.176 0.429 66 S N 4.864 120.609 115.700 0.076 0.000 2.560 66 S HA -0.122 nan 4.470 nan 0.000 0.284 66 S C 0.687 175.424 174.600 0.228 0.000 1.327 66 S CA 1.839 60.105 58.200 0.110 0.000 1.055 66 S CB 0.376 63.615 63.200 0.065 0.000 0.868 66 S HN 0.658 8.988 8.310 0.032 0.000 0.506 67 G N 2.930 111.817 108.800 0.144 0.000 2.284 67 G HA2 -0.292 nan 3.960 nan 0.000 0.247 67 G HA3 -0.292 nan 3.960 nan 0.000 0.247 67 G C 1.019 175.949 174.900 0.051 0.000 1.012 67 G CA 0.244 45.404 45.100 0.100 0.000 0.618 67 G HN 0.428 8.763 8.290 0.075 0.000 0.521 68 W N 0.927 122.203 121.300 -0.040 0.000 3.377 68 W HA -0.001 nan 4.660 nan 0.000 0.277 68 W C 0.768 177.239 176.519 -0.079 0.000 1.311 68 W CA -0.291 57.034 57.345 -0.033 0.000 1.703 68 W CB -0.587 28.858 29.460 -0.025 0.000 1.095 68 W HN -0.469 7.947 8.180 0.542 0.089 0.715 69 Q N 0.819 120.589 119.800 -0.050 0.000 2.181 69 Q HA -0.390 nan 4.340 nan 0.000 0.205 69 Q C 0.548 176.352 176.000 -0.325 0.000 0.980 69 Q CA 3.028 58.668 55.803 -0.272 0.000 0.862 69 Q CB -0.425 27.981 28.738 -0.553 0.000 0.905 69 Q HN 0.090 8.216 8.270 -0.051 0.114 0.429 70 Y N -6.301 113.994 120.300 -0.008 0.000 2.507 70 Y HA 0.105 nan 4.550 nan 0.000 0.254 70 Y C -0.451 175.426 175.900 -0.039 0.000 1.171 70 Y CA -1.127 56.956 58.100 -0.027 0.000 1.238 70 Y CB 0.532 38.964 38.460 -0.047 0.000 1.148 70 Y HN -0.581 7.625 8.280 -0.069 0.033 0.525 71 V N 3.973 123.933 119.914 0.076 0.000 2.455 71 V HA 0.192 nan 4.120 nan 0.000 0.273 71 V C -1.701 174.439 176.094 0.077 0.000 1.045 71 V CA -2.323 60.002 62.300 0.042 0.000 0.976 71 V CB -0.410 31.431 31.823 0.031 0.000 0.993 71 V HN -0.502 7.662 8.190 0.065 0.065 0.475 72 P HA 0.236 nan 4.420 nan 0.000 0.287 72 P C -1.839 175.489 177.300 0.047 0.000 1.281 72 P CA -0.268 62.858 63.100 0.043 0.000 0.781 72 P CB 0.395 32.112 31.700 0.028 0.000 0.903 73 V N -5.260 114.674 119.914 0.033 0.000 3.001 73 V HA 0.710 nan 4.120 nan 0.000 0.314 73 V C -1.250 174.838 176.094 -0.010 0.000 1.099 73 V CA -2.678 59.639 62.300 0.028 0.000 0.989 73 V CB 3.288 35.133 31.823 0.036 0.000 1.040 73 V HN 0.001 8.201 8.190 0.017 0.000 0.434 74 T N 1.885 116.433 114.554 -0.011 0.000 2.886 74 T HA 0.354 nan 4.350 nan 0.000 0.330 74 T C -2.195 172.502 174.700 -0.005 0.000 1.488 74 T CA 0.104 62.181 62.100 -0.037 0.000 1.054 74 T CB 2.102 70.955 68.868 -0.026 0.000 1.348 74 T HN 0.211 8.456 8.240 0.009 0.000 0.489 75 C N 4.088 123.389 119.300 0.003 0.000 2.401 75 C HA 0.871 nan 4.460 nan 0.000 0.356 75 C C -1.047 173.995 174.990 0.086 0.000 1.192 75 C CA -1.748 57.318 59.018 0.081 0.000 2.028 75 C CB 2.136 30.010 27.740 0.223 0.000 2.344 75 C HN 0.299 8.507 8.230 -0.037 0.000 0.525 76 M N -1.790 117.861 119.600 0.084 0.000 2.721 76 M HA 0.421 nan 4.480 nan 0.000 0.271 76 M C -2.759 173.571 176.300 0.051 0.000 1.259 76 M CA -0.853 54.485 55.300 0.064 0.000 0.835 76 M CB 2.566 35.191 32.600 0.041 0.000 1.689 76 M HN 0.600 8.940 8.290 0.083 0.000 0.470 77 Q N -0.760 119.063 119.800 0.039 0.000 2.241 77 Q HA 0.205 nan 4.340 nan 0.000 0.254 77 Q C -0.939 175.068 176.000 0.012 0.000 0.917 77 Q CA -0.632 55.182 55.803 0.019 0.000 0.919 77 Q CB 1.806 30.555 28.738 0.019 0.000 1.237 77 Q HN 0.078 8.374 8.270 0.042 0.000 0.434 78 E N 6.016 126.217 120.200 0.001 0.000 2.354 78 E HA -0.016 nan 4.350 nan 0.000 0.269 78 E C -0.824 175.776 176.600 0.001 0.000 1.036 78 E CA -0.722 55.679 56.400 0.002 0.000 0.876 78 E CB 1.408 31.105 29.700 -0.004 0.000 1.009 78 E HN 0.459 8.718 8.360 -0.008 0.095 0.416 79 M N 2.039 121.642 119.600 0.005 0.000 2.232 79 M HA -0.026 nan 4.480 nan 0.000 0.321 79 M C -0.653 175.649 176.300 0.003 0.000 1.101 79 M CA -0.100 55.204 55.300 0.006 0.000 1.181 79 M CB 0.965 33.569 32.600 0.008 0.000 1.432 79 M HN -0.167 8.127 8.290 0.007 0.000 0.457 80 D N 0.814 121.217 120.400 0.005 0.000 2.428 80 D HA 0.119 nan 4.640 nan 0.000 0.221 80 D C -1.001 175.302 176.300 0.004 0.000 1.123 80 D CA -0.425 53.577 54.000 0.003 0.000 0.869 80 D CB 0.113 40.916 40.800 0.006 0.000 1.032 80 D HN 0.003 8.377 8.370 0.007 0.000 0.506 81 V N 5.018 124.934 119.914 0.003 0.000 2.483 81 V HA 0.165 nan 4.120 nan 0.000 0.295 81 V C 0.081 176.177 176.094 0.003 0.000 1.035 81 V CA -0.926 61.376 62.300 0.004 0.000 0.896 81 V CB 2.898 34.724 31.823 0.004 0.000 0.986 81 V HN 0.067 8.258 8.190 0.002 0.000 0.447 82 T N 8.621 123.177 114.554 0.003 0.000 2.738 82 T HA -0.131 nan 4.350 nan 0.000 0.277 82 T C 0.763 175.464 174.700 0.002 0.000 0.981 82 T CA 2.268 64.369 62.100 0.003 0.000 1.211 82 T CB -0.752 68.117 68.868 0.002 0.000 0.932 82 T HN 0.566 8.808 8.240 0.003 0.000 0.522 83 G N 6.509 115.311 108.800 0.002 0.000 2.137 83 G HA2 -0.333 nan 3.960 nan 0.000 0.237 83 G HA3 -0.333 nan 3.960 nan 0.000 0.237 83 G C -0.425 174.476 174.900 0.003 0.000 1.002 83 G CA -0.310 44.791 45.100 0.002 0.000 0.702 83 G HN 0.373 8.664 8.290 0.002 0.000 0.515 84 G N -0.604 108.198 108.800 0.003 0.000 2.467 84 G HA2 0.020 nan 3.960 nan 0.000 0.257 84 G HA3 0.020 nan 3.960 nan 0.000 0.257 84 G C -0.404 174.499 174.900 0.005 0.000 1.227 84 G CA -0.880 44.223 45.100 0.005 0.000 0.835 84 G HN -0.268 7.920 8.290 0.003 0.103 0.556 85 L N 1.328 122.557 121.223 0.010 0.000 2.615 85 L HA -0.180 nan 4.340 nan 0.000 0.271 85 L C -0.662 176.210 176.870 0.003 0.000 1.183 85 L CA 0.522 55.369 54.840 0.011 0.000 0.933 85 L CB 0.766 42.839 42.059 0.022 0.000 1.199 85 L HN 0.174 8.412 8.230 0.014 0.000 0.487 86 K N 4.745 125.145 120.400 -0.001 0.000 2.237 86 K HA 0.037 nan 4.320 nan 0.000 0.270 86 K C -0.105 176.487 176.600 -0.012 0.000 1.015 86 K CA -0.755 55.527 56.287 -0.008 0.000 0.949 86 K CB 0.279 32.775 32.500 -0.007 0.000 0.976 86 K HN -0.012 8.239 8.250 0.001 0.000 0.472 87 K N -2.568 117.817 120.400 -0.024 0.000 3.150 87 K HA -0.452 nan 4.320 nan 0.000 0.267 87 K C -1.355 175.230 176.600 -0.026 0.000 1.028 87 K CA 0.651 56.920 56.287 -0.031 0.000 0.753 87 K CB -2.253 30.233 32.500 -0.024 0.000 1.288 87 K HN 0.181 8.593 8.250 -0.030 -0.180 0.473 88 C N -2.278 117.007 119.300 -0.026 0.000 2.369 88 C HA 0.689 nan 4.460 nan 0.000 0.322 88 C C -1.335 173.639 174.990 -0.026 0.000 1.258 88 C CA -1.973 57.034 59.018 -0.019 0.000 1.487 88 C CB 1.737 29.474 27.740 -0.004 0.000 2.165 88 C HN -0.520 7.692 8.230 -0.030 0.000 0.483 89 I N 8.645 129.196 120.570 -0.031 0.000 2.330 89 I HA 0.383 nan 4.170 nan 0.000 0.289 89 I C -1.661 174.428 176.117 -0.046 0.000 1.001 89 I CA -0.585 60.695 61.300 -0.033 0.000 1.193 89 I CB 1.349 39.328 38.000 -0.033 0.000 1.345 89 I HN 0.695 8.777 8.210 -0.031 0.110 0.461 90 R N 6.214 126.689 120.500 -0.041 0.000 2.664 90 R HA 0.749 nan 4.340 nan 0.000 0.286 90 R C -2.180 174.088 176.300 -0.052 0.000 0.967 90 R CA -1.508 54.554 56.100 -0.064 0.000 0.933 90 R CB 2.947 33.223 30.300 -0.040 0.000 1.146 90 R HN -0.238 8.016 8.270 -0.027 0.000 0.468 91 V N 2.051 121.922 119.914 -0.071 0.000 2.864 91 V HA 0.819 nan 4.120 nan 0.000 0.314 91 V C -2.476 173.605 176.094 -0.022 0.000 1.073 91 V CA -2.946 59.333 62.300 -0.035 0.000 0.956 91 V CB 3.970 35.770 31.823 -0.037 0.000 1.023 91 V HN 0.498 8.514 8.190 -0.112 0.106 0.435 92 M N 7.879 127.483 119.600 0.007 0.000 2.046 92 M HA 0.591 nan 4.480 nan 0.000 0.309 92 M C -2.490 173.838 176.300 0.047 0.000 0.935 92 M CA -1.075 54.239 55.300 0.024 0.000 0.915 92 M CB 2.859 35.472 32.600 0.022 0.000 1.474 92 M HN 0.452 8.750 8.290 0.014 0.000 0.415 93 M N 7.800 127.440 119.600 0.067 0.000 2.180 93 M HA 0.558 nan 4.480 nan 0.000 0.350 93 M C -1.747 174.606 176.300 0.089 0.000 1.125 93 M CA -1.141 54.215 55.300 0.094 0.000 1.031 93 M CB 3.071 35.741 32.600 0.117 0.000 1.623 93 M HN 0.486 8.818 8.290 0.070 0.000 0.451 94 T N 8.799 123.399 114.554 0.076 0.000 2.733 94 T HA 0.589 nan 4.350 nan 0.000 0.294 94 T C -1.477 173.256 174.700 0.055 0.000 0.956 94 T CA -0.116 62.020 62.100 0.060 0.000 0.987 94 T CB -0.512 68.382 68.868 0.044 0.000 0.920 94 T HN 0.512 8.798 8.240 0.077 0.000 0.470 95 V N 0.872 120.818 119.914 0.054 0.000 3.001 95 V HA 0.831 nan 4.120 nan 0.000 0.314 95 V C -2.336 173.775 176.094 0.028 0.000 1.099 95 V CA -3.200 59.125 62.300 0.043 0.000 0.989 95 V CB 3.738 35.600 31.823 0.065 0.000 1.040 95 V HN 1.039 9.263 8.190 0.057 0.000 0.434 96 Q N 2.083 121.892 119.800 0.016 0.000 2.303 96 Q HA 0.581 nan 4.340 nan 0.000 0.257 96 Q C -1.064 174.945 176.000 0.015 0.000 0.941 96 Q CA -0.437 55.373 55.803 0.011 0.000 0.931 96 Q CB 1.457 30.195 28.738 -0.001 0.000 1.215 96 Q HN -0.023 8.253 8.270 0.009 0.000 0.437 97 T N 6.492 121.056 114.554 0.016 0.000 2.792 97 T HA 0.408 nan 4.350 nan 0.000 0.303 97 T C -1.943 172.764 174.700 0.010 0.000 1.310 97 T CA -0.702 61.407 62.100 0.016 0.000 1.007 97 T CB 2.538 71.418 68.868 0.019 0.000 1.335 97 T HN 0.512 8.761 8.240 0.015 0.000 0.504 98 D N 0.094 120.498 120.400 0.007 0.000 2.454 98 D HA 0.111 nan 4.640 nan 0.000 0.214 98 D C 0.410 176.710 176.300 -0.000 0.000 1.088 98 D CA 0.221 54.223 54.000 0.004 0.000 0.855 98 D CB 0.698 41.500 40.800 0.003 0.000 1.025 98 D HN 0.066 8.441 8.370 0.008 0.000 0.502 99 V N 4.019 123.930 119.914 -0.005 0.000 2.509 99 V HA -0.028 nan 4.120 nan 0.000 0.297 99 V C -1.740 174.349 176.094 -0.009 0.000 1.014 99 V CA -1.034 61.258 62.300 -0.014 0.000 1.127 99 V CB -0.550 31.258 31.823 -0.026 0.000 0.925 99 V HN -0.737 7.452 8.190 -0.001 0.000 0.480 100 P HA -0.030 nan 4.420 nan 0.000 0.270 100 P C 0.255 177.558 177.300 0.005 0.000 1.227 100 P CA -0.094 63.006 63.100 0.001 0.000 0.788 100 P CB 0.891 32.591 31.700 -0.000 0.000 0.926 101 Q N 1.055 120.866 119.800 0.018 0.000 2.077 101 Q HA -0.355 nan 4.340 nan 0.000 0.206 101 Q C 1.603 177.627 176.000 0.039 0.000 0.989 101 Q CA 4.100 59.926 55.803 0.038 0.000 0.853 101 Q CB -0.187 28.578 28.738 0.045 0.000 0.907 101 Q HN 0.539 8.820 8.270 0.018 0.000 0.418 102 D N -5.137 115.280 120.400 0.027 0.000 2.348 102 D HA -0.138 nan 4.640 nan 0.000 0.248 102 D C 0.606 176.906 176.300 0.001 0.000 1.142 102 D CA 1.377 55.392 54.000 0.025 0.000 0.904 102 D CB -0.980 39.831 40.800 0.020 0.000 0.901 102 D HN 0.153 8.537 8.370 0.022 0.000 0.523 103 Q N -3.559 116.229 119.800 -0.020 0.000 2.185 103 Q HA 0.122 nan 4.340 nan 0.000 0.234 103 Q C -0.217 175.734 176.000 -0.082 0.000 0.819 103 Q CA -0.510 55.268 55.803 -0.041 0.000 0.961 103 Q CB 2.192 30.910 28.738 -0.034 0.000 1.140 103 Q HN -0.188 7.885 8.270 -0.017 0.186 0.492 104 I N 1.729 122.222 120.570 -0.128 0.000 2.517 104 I HA -0.159 nan 4.170 nan 0.000 0.285 104 I C -0.531 175.348 176.117 -0.396 0.000 1.106 104 I CA -0.564 60.591 61.300 -0.241 0.000 1.402 104 I CB -0.957 36.879 38.000 -0.273 0.000 1.399 104 I HN -0.832 7.321 8.210 -0.095 0.000 0.535 105 R N 7.601 127.951 120.500 -0.249 0.000 2.291 105 R HA -0.032 nan 4.340 nan 0.000 0.333 105 R C -0.978 175.221 176.300 -0.168 0.000 1.082 105 R CA -0.685 55.317 56.100 -0.163 0.000 0.948 105 R CB -0.048 30.216 30.300 -0.060 0.000 1.009 105 R HN 0.123 8.612 8.270 -0.172 -0.322 0.460 106 H N 3.345 122.472 119.070 0.094 0.000 2.548 106 H HA 0.052 nan 4.556 nan 0.000 0.331 106 H C -0.466 174.953 175.328 0.152 0.000 1.093 106 H CA 0.155 56.282 56.048 0.132 0.000 1.367 106 H CB 1.324 31.231 29.762 0.242 0.000 1.455 106 H HN -0.031 8.257 8.280 0.013 0.000 0.519 107 V N 5.665 125.663 119.914 0.140 0.000 2.378 107 V HA 0.228 nan 4.120 nan 0.000 0.288 107 V C -1.741 174.265 176.094 -0.148 0.000 1.016 107 V CA -0.487 61.846 62.300 0.055 0.000 0.840 107 V CB 1.263 33.083 31.823 -0.005 0.000 0.994 107 V HN 0.022 8.250 8.190 0.062 0.000 0.431 108 Y N 6.217 126.537 120.300 0.034 0.000 2.447 108 Y HA 0.464 nan 4.550 nan 0.000 0.325 108 Y C -0.827 175.080 175.900 0.011 0.000 0.976 108 Y CA -1.029 57.082 58.100 0.018 0.000 1.280 108 Y CB 0.531 39.001 38.460 0.016 0.000 1.104 108 Y HN 0.205 8.672 8.280 0.312 0.000 0.486 109 L N 2.471 123.729 121.223 0.059 0.000 2.335 109 L HA 0.440 nan 4.340 nan 0.000 0.268 109 L C 0.355 177.248 176.870 0.038 0.000 1.016 109 L CA -0.861 54.004 54.840 0.042 0.000 0.805 109 L CB 2.409 44.471 42.059 0.004 0.000 1.311 109 L HN 0.383 8.610 8.230 -0.004 0.000 0.456 110 E N -2.240 117.975 120.200 0.026 0.000 3.259 110 E HA -0.445 nan 4.350 nan 0.000 0.332 110 E C 1.761 178.378 176.600 0.028 0.000 1.477 110 E CA 2.377 58.788 56.400 0.019 0.000 1.742 110 E CB -0.815 28.888 29.700 0.006 0.000 1.842 110 E HN 0.194 8.568 8.360 0.024 0.000 0.499 111 K N -0.164 120.251 120.400 0.025 0.000 2.432 111 K HA -0.088 nan 4.320 nan 0.000 0.196 111 K C 1.925 178.553 176.600 0.048 0.000 1.038 111 K CA 1.535 57.839 56.287 0.028 0.000 0.986 111 K CB 0.120 32.631 32.500 0.018 0.000 0.782 111 K HN 0.153 8.413 8.250 0.017 0.000 0.485 112 A N -0.483 122.378 122.820 0.068 0.000 2.121 112 A HA -0.086 nan 4.320 nan 0.000 0.218 112 A C 1.612 179.300 177.584 0.174 0.000 1.154 112 A CA 2.434 54.547 52.037 0.126 0.000 0.679 112 A CB -0.822 18.257 19.000 0.131 0.000 0.795 112 A HN -0.322 7.808 8.150 0.054 0.053 0.458 113 V N -4.379 115.610 119.914 0.125 0.000 2.428 113 V HA -0.458 nan 4.120 nan 0.000 0.255 113 V C 1.763 177.865 176.094 0.013 0.000 1.080 113 V CA 2.586 64.936 62.300 0.084 0.000 1.083 113 V CB -1.479 30.375 31.823 0.052 0.000 0.665 113 V HN -0.606 7.605 8.190 0.100 0.039 0.461 114 V N -0.164 119.762 119.914 0.020 0.000 2.828 114 V HA -0.351 nan 4.120 nan 0.000 0.260 114 V C 1.521 177.594 176.094 -0.035 0.000 1.101 114 V CA 2.681 64.978 62.300 -0.005 0.000 1.123 114 V CB -0.826 31.003 31.823 0.011 0.000 0.704 114 V HN -0.641 7.532 8.190 0.041 0.042 0.493 115 L N -1.883 119.307 121.223 -0.054 0.000 2.221 115 L HA -0.092 nan 4.340 nan 0.000 0.202 115 L C 0.629 177.351 176.870 -0.245 0.000 1.074 115 L CA 1.548 56.329 54.840 -0.099 0.000 0.795 115 L CB 0.808 42.887 42.059 0.034 0.000 0.960 115 L HN 0.027 8.073 8.230 -0.020 0.172 0.458 116 R N -2.864 117.356 120.500 -0.468 0.000 2.701 116 R HA 0.446 nan 4.340 nan 0.000 0.281 116 R C -2.464 173.655 176.300 -0.302 0.000 1.367 116 R CA -3.395 52.440 56.100 -0.442 0.000 1.510 116 R CB -0.029 29.848 30.300 -0.705 0.000 1.306 116 R HN -0.386 7.567 8.270 -0.529 0.000 0.682 117 P HA -0.076 nan 4.420 nan 0.000 0.263 117 P C -1.351 175.900 177.300 -0.082 0.000 1.276 117 P CA 1.093 64.132 63.100 -0.102 0.000 0.986 117 P CB -0.524 31.135 31.700 -0.068 0.000 1.105 118 D N -1.326 119.030 120.400 -0.073 0.000 4.120 118 D HA -0.115 nan 4.640 nan 0.000 0.323 118 D C -0.483 175.803 176.300 -0.023 0.000 0.450 118 D CA 0.489 54.463 54.000 -0.043 0.000 0.745 118 D CB 0.064 40.838 40.800 -0.044 0.000 1.601 118 D HN 0.071 8.393 8.370 -0.079 0.000 0.146 119 L N 0.000 121.203 121.223 -0.033 0.000 2.949 119 L HA 0.000 nan 4.340 nan 0.000 0.249 119 L CA 0.000 54.863 54.840 0.038 0.000 0.813 119 L CB 0.000 42.101 42.059 0.070 0.000 0.961 119 L HN 0.000 8.179 8.230 -0.086 0.000 0.502