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 3ota_1_J DATA FIRST_RESID 0 DATA SEQUENCE AXIVGLGTDI AEIERVEKAL ARSGENFARR ILTDSELEQF HASKQQGRFL DATA SEQUENCE AKRFAAKEAA SKALGTGIAQ GVTFHDFTIS HDKLGKPLLI LSGQAAELAS DATA SEQUENCE QLQVENIHLS ISDERHYAXA TVILER 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.592 177.584 0.014 0.000 1.274 0 A CA 0.000 52.046 52.037 0.015 0.000 0.836 0 A CB 0.000 19.007 19.000 0.012 0.000 0.831 3 V N 1.257 121.182 119.914 0.020 0.000 3.643 3 V HA 0.747 4.867 4.120 -0.000 0.000 0.280 3 V C 0.577 176.679 176.094 0.012 0.000 1.351 3 V CA 0.673 62.981 62.300 0.013 0.000 1.073 3 V CB 0.569 32.400 31.823 0.012 0.000 0.863 3 V HN 0.842 nan 8.190 nan 0.000 0.436 4 G N 0.320 109.129 108.800 0.016 0.000 2.667 4 G HA2 0.599 4.558 3.960 -0.000 0.000 0.294 4 G HA3 0.599 4.558 3.960 -0.000 0.000 0.294 4 G C -2.324 172.583 174.900 0.011 0.000 1.467 4 G CA -0.471 44.636 45.100 0.011 0.000 0.852 4 G HN 0.450 nan 8.290 nan 0.000 0.521 5 L N 0.853 122.076 121.223 0.001 0.000 2.436 5 L HA 0.943 5.283 4.340 -0.000 0.000 0.268 5 L C -0.058 176.802 176.870 -0.016 0.000 0.974 5 L CA -0.166 54.672 54.840 -0.004 0.000 0.826 5 L CB 2.151 44.207 42.059 -0.005 0.000 1.291 5 L HN 1.128 nan 8.230 nan 0.000 0.406 6 G N 1.266 110.051 108.800 -0.024 0.000 2.667 6 G HA2 0.635 4.595 3.960 -0.000 0.000 0.298 6 G HA3 0.635 4.595 3.960 -0.000 0.000 0.298 6 G C -1.581 173.294 174.900 -0.042 0.000 1.377 6 G CA -0.409 44.665 45.100 -0.043 0.000 0.964 6 G HN 0.678 nan 8.290 nan 0.000 0.493 7 T N -0.407 114.122 114.554 -0.042 0.000 2.900 7 T HA 0.634 4.984 4.350 -0.000 0.000 0.303 7 T C -2.052 172.629 174.700 -0.032 0.000 1.142 7 T CA -0.474 61.607 62.100 -0.032 0.000 1.007 7 T CB 2.302 71.157 68.868 -0.021 0.000 1.156 7 T HN 0.656 nan 8.240 nan 0.000 0.490 8 D N 1.636 122.025 120.400 -0.019 0.000 2.736 8 D HA 0.565 5.205 4.640 -0.000 0.000 0.223 8 D C -1.545 174.778 176.300 0.039 0.000 1.231 8 D CA -0.483 53.518 54.000 0.001 0.000 0.818 8 D CB 1.685 42.471 40.800 -0.024 0.000 1.587 8 D HN 0.599 nan 8.370 nan 0.000 0.463 9 I N 1.951 122.562 120.570 0.069 0.000 2.498 9 I HA 0.813 4.983 4.170 -0.000 0.000 0.290 9 I C -1.534 174.697 176.117 0.189 0.000 1.032 9 I CA -0.627 60.738 61.300 0.107 0.000 1.073 9 I CB 1.460 39.485 38.000 0.042 0.000 1.251 9 I HN 0.542 nan 8.210 nan 0.000 0.426 10 A N 6.073 129.043 122.820 0.250 0.000 2.343 10 A HA 0.441 4.761 4.320 -0.000 0.000 0.316 10 A C -0.754 176.999 177.584 0.282 0.000 1.104 10 A CA -0.599 51.606 52.037 0.279 0.000 0.768 10 A CB 1.227 20.419 19.000 0.320 0.000 1.213 10 A HN 0.785 nan 8.150 nan 0.000 0.456 11 E N 2.747 123.082 120.200 0.225 0.000 2.217 11 E HA 0.253 4.603 4.350 -0.000 0.000 0.279 11 E C 0.327 176.924 176.600 -0.005 0.000 1.068 11 E CA -0.299 56.145 56.400 0.072 0.000 0.882 11 E CB 0.300 30.044 29.700 0.074 0.000 1.039 11 E HN 0.626 nan 8.360 nan 0.000 0.418 12 I N 4.040 124.578 120.570 -0.053 0.000 2.226 12 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 12 I C 2.303 178.415 176.117 -0.008 0.000 1.100 12 I CA 1.122 62.416 61.300 -0.010 0.000 1.374 12 I CB -0.227 37.761 38.000 -0.021 0.000 1.057 12 I HN 0.695 nan 8.210 nan 0.000 0.413 13 E N 1.302 121.487 120.200 -0.026 0.000 2.130 13 E HA -0.257 4.093 4.350 -0.000 0.000 0.196 13 E C 2.330 178.921 176.600 -0.016 0.000 0.998 13 E CA 1.324 57.719 56.400 -0.009 0.000 0.806 13 E CB 0.072 29.768 29.700 -0.007 0.000 0.738 13 E HN 0.398 nan 8.360 nan 0.000 0.459 14 R N -0.272 120.210 120.500 -0.030 0.000 2.092 14 R HA -0.076 4.264 4.340 -0.000 0.000 0.231 14 R C 2.427 178.686 176.300 -0.068 0.000 1.119 14 R CA 1.185 57.254 56.100 -0.053 0.000 0.970 14 R CB -0.118 30.148 30.300 -0.056 0.000 0.864 14 R HN 0.117 nan 8.270 nan 0.000 0.440 15 V N 1.428 121.324 119.914 -0.029 0.000 2.358 15 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 15 V C 1.988 178.157 176.094 0.125 0.000 1.047 15 V CA 1.783 64.118 62.300 0.059 0.000 1.035 15 V CB -0.414 31.451 31.823 0.071 0.000 0.658 15 V HN 0.334 nan 8.190 nan 0.000 0.452 16 E N 0.075 120.319 120.200 0.075 0.000 2.077 16 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 16 E C 2.304 178.936 176.600 0.053 0.000 0.989 16 E CA 1.270 57.716 56.400 0.076 0.000 0.800 16 E CB -0.173 29.555 29.700 0.046 0.000 0.746 16 E HN 0.557 nan 8.360 nan 0.000 0.452 17 K N 0.475 120.881 120.400 0.011 0.000 2.057 17 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 17 K C 2.171 178.750 176.600 -0.034 0.000 1.049 17 K CA 1.123 57.401 56.287 -0.014 0.000 0.931 17 K CB -0.131 32.348 32.500 -0.036 0.000 0.714 17 K HN 0.058 nan 8.250 nan 0.000 0.440 18 A N 1.256 124.027 122.820 -0.082 0.000 1.902 18 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 18 A C 2.091 179.684 177.584 0.016 0.000 1.181 18 A CA 1.186 53.105 52.037 -0.196 0.000 0.623 18 A CB -0.573 18.027 19.000 -0.666 0.000 0.818 18 A HN 0.159 nan 8.150 nan 0.000 0.443 19 L N -0.803 120.541 121.223 0.201 0.000 2.083 19 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 19 L C 3.011 179.963 176.870 0.136 0.000 1.083 19 L CA 0.990 55.983 54.840 0.256 0.000 0.752 19 L CB -0.456 41.762 42.059 0.265 0.000 0.899 19 L HN 0.438 nan 8.230 nan 0.000 0.433 20 A N -0.156 122.712 122.820 0.080 0.000 2.067 20 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 20 A C 2.352 179.956 177.584 0.033 0.000 1.158 20 A CA 1.283 53.349 52.037 0.048 0.000 0.661 20 A CB -0.304 18.712 19.000 0.027 0.000 0.801 20 A HN 0.359 nan 8.150 nan 0.000 0.452 21 R N -1.583 118.930 120.500 0.022 0.000 2.087 21 R HA 0.143 4.483 4.340 -0.000 0.000 0.216 21 R C 1.640 177.953 176.300 0.022 0.000 1.114 21 R CA 1.321 57.424 56.100 0.005 0.000 1.002 21 R CB -0.019 30.264 30.300 -0.028 0.000 0.903 21 R HN 0.391 nan 8.270 nan 0.000 0.445 22 S N -0.781 114.945 115.700 0.043 0.000 2.559 22 S HA 0.231 4.701 4.470 -0.000 0.000 0.226 22 S C 0.824 175.500 174.600 0.127 0.000 1.030 22 S CA 0.230 58.471 58.200 0.068 0.000 0.956 22 S CB 1.224 64.451 63.200 0.043 0.000 0.900 22 S HN 0.606 nan 8.310 nan 0.000 0.510 23 G N 2.669 111.566 108.800 0.162 0.000 2.685 23 G HA2 -0.464 3.496 3.960 -0.000 0.000 0.329 23 G HA3 -0.464 3.496 3.960 -0.000 0.000 0.329 23 G C 0.791 175.803 174.900 0.187 0.000 1.271 23 G CA 1.154 46.362 45.100 0.179 0.000 1.003 23 G HN 0.456 nan 8.290 nan 0.000 0.549 24 E N 0.861 121.156 120.200 0.159 0.000 2.153 24 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 24 E C 2.374 179.033 176.600 0.099 0.000 0.988 24 E CA 1.882 58.370 56.400 0.147 0.000 0.811 24 E CB -0.315 29.475 29.700 0.149 0.000 0.746 24 E HN 0.464 nan 8.360 nan 0.000 0.466 25 N N -0.239 118.528 118.700 0.112 0.000 2.149 25 N HA -0.174 4.566 4.740 -0.000 0.000 0.188 25 N C 1.544 177.142 175.510 0.147 0.000 1.019 25 N CA 1.204 54.319 53.050 0.108 0.000 0.857 25 N CB -0.463 38.082 38.487 0.097 0.000 0.997 25 N HN 0.258 nan 8.380 nan 0.000 0.426 26 F N 1.751 121.690 119.950 -0.018 0.000 2.098 26 F HA 0.125 4.652 4.527 -0.000 0.000 0.294 26 F C 2.246 177.979 175.800 -0.112 0.000 1.107 26 F CA 0.998 58.962 58.000 -0.061 0.000 1.234 26 F CB -0.917 38.044 39.000 -0.064 0.000 1.002 26 F HN 0.002 nan 8.300 nan 0.000 0.472 27 A N 1.378 123.985 122.820 -0.355 0.000 1.908 27 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 27 A C 2.333 179.673 177.584 -0.408 0.000 1.181 27 A CA 1.764 53.406 52.037 -0.659 0.000 0.627 27 A CB -0.724 17.828 19.000 -0.745 0.000 0.818 27 A HN 0.445 nan 8.150 nan 0.000 0.445 28 R N -0.988 119.419 120.500 -0.155 0.000 2.189 28 R HA -0.036 4.304 4.340 -0.000 0.000 0.218 28 R C 2.250 178.624 176.300 0.123 0.000 1.074 28 R CA 1.077 57.170 56.100 -0.012 0.000 0.991 28 R CB -0.346 29.987 30.300 0.055 0.000 0.883 28 R HN 0.638 nan 8.270 nan 0.000 0.457 29 R N 0.768 121.284 120.500 0.026 0.000 2.090 29 R HA -0.027 4.313 4.340 -0.000 0.000 0.228 29 R C 1.836 178.118 176.300 -0.030 0.000 1.110 29 R CA 0.974 57.081 56.100 0.011 0.000 0.973 29 R CB 0.133 30.462 30.300 0.049 0.000 0.869 29 R HN 0.023 nan 8.270 nan 0.000 0.440 30 I N 0.743 121.217 120.570 -0.161 0.000 2.585 30 I HA 0.022 4.192 4.170 -0.000 0.000 0.254 30 I C 0.840 176.980 176.117 0.039 0.000 1.129 30 I CA 0.731 61.870 61.300 -0.269 0.000 1.455 30 I CB -0.469 37.241 38.000 -0.484 0.000 1.111 30 I HN 0.092 nan 8.210 nan 0.000 0.433 31 L N 1.042 122.266 121.223 0.001 0.000 2.325 31 L HA 0.304 4.644 4.340 -0.000 0.000 0.278 31 L C 0.771 177.590 176.870 -0.086 0.000 1.023 31 L CA -0.576 54.255 54.840 -0.015 0.000 0.811 31 L CB 1.569 43.525 42.059 -0.173 0.000 1.249 31 L HN 0.135 nan 8.230 nan 0.000 0.431 32 T N -2.997 111.468 114.554 -0.149 0.000 2.766 32 T HA 0.047 4.397 4.350 -0.000 0.000 0.295 32 T C 0.716 175.295 174.700 -0.201 0.000 1.024 32 T CA -0.587 61.312 62.100 -0.335 0.000 1.018 32 T CB 0.916 69.673 68.868 -0.184 0.000 1.002 32 T HN 0.514 nan 8.240 nan 0.000 0.532 33 D N 0.245 120.535 120.400 -0.183 0.000 2.144 33 D HA -0.082 4.558 4.640 -0.000 0.000 0.199 33 D C 2.244 178.515 176.300 -0.048 0.000 0.984 33 D CA 1.329 55.275 54.000 -0.090 0.000 0.834 33 D CB -0.536 40.228 40.800 -0.060 0.000 0.955 33 D HN 0.581 nan 8.370 nan 0.000 0.465 34 S N 0.049 115.725 115.700 -0.040 0.000 2.356 34 S HA -0.159 4.311 4.470 -0.000 0.000 0.223 34 S C 1.728 176.339 174.600 0.019 0.000 1.032 34 S CA 1.117 59.315 58.200 -0.003 0.000 1.005 34 S CB -0.029 63.173 63.200 0.003 0.000 0.867 34 S HN 0.238 nan 8.310 nan 0.000 0.449 35 E N 0.422 120.633 120.200 0.019 0.000 2.150 35 E HA -0.033 4.317 4.350 -0.000 0.000 0.193 35 E C 2.042 178.665 176.600 0.038 0.000 0.985 35 E CA 0.768 57.220 56.400 0.087 0.000 0.814 35 E CB -0.177 29.584 29.700 0.102 0.000 0.752 35 E HN 0.462 nan 8.360 nan 0.000 0.466 36 L N 1.045 122.220 121.223 -0.080 0.000 2.131 36 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 36 L C 2.176 178.885 176.870 -0.268 0.000 1.092 36 L CA 1.145 55.836 54.840 -0.248 0.000 0.759 36 L CB -0.261 41.645 42.059 -0.255 0.000 0.903 36 L HN 0.161 nan 8.230 nan 0.000 0.435 37 E N -0.330 119.831 120.200 -0.065 0.000 2.077 37 E HA -0.279 4.071 4.350 -0.000 0.000 0.193 37 E C 2.183 178.772 176.600 -0.018 0.000 0.989 37 E CA 1.324 57.733 56.400 0.014 0.000 0.800 37 E CB -0.103 29.622 29.700 0.040 0.000 0.746 37 E HN 0.600 nan 8.360 nan 0.000 0.452 38 Q N -0.053 119.742 119.800 -0.008 0.000 2.083 38 Q HA -0.137 4.203 4.340 -0.000 0.000 0.198 38 Q C 2.002 177.791 176.000 -0.352 0.000 0.969 38 Q CA 1.100 56.893 55.803 -0.017 0.000 0.838 38 Q CB -0.233 28.642 28.738 0.230 0.000 0.900 38 Q HN 0.234 nan 8.270 nan 0.000 0.436 39 F N 1.191 120.682 119.950 -0.765 0.000 2.069 39 F HA -0.259 4.269 4.527 0.000 0.000 0.298 39 F C 1.851 177.314 175.800 -0.561 0.000 1.113 39 F CA 2.001 59.310 58.000 -1.151 0.000 1.214 39 F CB -0.359 38.155 39.000 -0.810 0.000 0.978 39 F HN 0.122 nan 8.300 nan 0.000 0.474 40 H N -0.840 118.052 119.070 -0.298 0.000 2.456 40 H HA -0.033 4.522 4.556 -0.000 0.000 0.296 40 H C 2.157 177.308 175.328 -0.295 0.000 1.079 40 H CA 0.589 56.456 56.048 -0.301 0.000 1.322 40 H CB -0.169 29.536 29.762 -0.094 0.000 1.388 40 H HN 0.384 nan 8.280 nan 0.000 0.538 41 A N 0.444 123.181 122.820 -0.139 0.000 2.169 41 A HA 0.013 4.333 4.320 -0.000 0.000 0.212 41 A C 1.344 178.830 177.584 -0.164 0.000 1.153 41 A CA 0.082 52.049 52.037 -0.115 0.000 0.756 41 A CB 0.079 19.042 19.000 -0.061 0.000 0.813 41 A HN 0.243 nan 8.150 nan 0.000 0.471 42 S N -0.297 115.229 115.700 -0.289 0.000 2.576 42 S HA 0.235 4.705 4.470 -0.000 0.000 0.276 42 S C 0.706 175.182 174.600 -0.206 0.000 1.339 42 S CA -0.257 57.801 58.200 -0.237 0.000 1.039 42 S CB 0.533 63.532 63.200 -0.336 0.000 0.902 42 S HN 0.424 nan 8.310 nan 0.000 0.516 43 K N 1.731 122.062 120.400 -0.115 0.000 2.372 43 K HA 0.109 4.429 4.320 -0.000 0.000 0.200 43 K C 0.059 176.616 176.600 -0.071 0.000 1.022 43 K CA -0.002 56.228 56.287 -0.095 0.000 1.125 43 K CB 0.304 32.767 32.500 -0.061 0.000 0.855 43 K HN 0.735 nan 8.250 nan 0.000 0.524 44 Q N -0.012 119.754 119.800 -0.057 0.000 3.075 44 Q HA 0.220 4.560 4.340 -0.000 0.000 0.318 44 Q C 0.061 176.070 176.000 0.016 0.000 0.907 44 Q CA -0.257 55.539 55.803 -0.011 0.000 0.882 44 Q CB 0.824 29.577 28.738 0.024 0.000 1.386 44 Q HN 0.017 nan 8.270 nan 0.000 0.408 45 Q N 0.802 120.552 119.800 -0.084 0.000 2.167 45 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 45 Q C 1.844 177.979 176.000 0.225 0.000 0.970 45 Q CA 1.732 57.459 55.803 -0.126 0.000 0.855 45 Q CB 0.089 28.489 28.738 -0.562 0.000 0.911 45 Q HN 0.800 nan 8.270 nan 0.000 0.438 46 G N 1.149 110.042 108.800 0.155 0.000 2.418 46 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 46 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 46 G C 1.363 176.366 174.900 0.172 0.000 1.158 46 G CA 0.483 45.688 45.100 0.174 0.000 0.771 46 G HN 0.207 nan 8.290 nan 0.000 0.545 47 R N -0.741 119.845 120.500 0.144 0.000 2.075 47 R HA 0.033 4.373 4.340 -0.000 0.000 0.232 47 R C 2.330 178.739 176.300 0.182 0.000 1.126 47 R CA 1.095 57.271 56.100 0.126 0.000 0.963 47 R CB -0.612 29.737 30.300 0.081 0.000 0.858 47 R HN 0.441 nan 8.270 nan 0.000 0.435 48 F N 1.523 121.526 119.950 0.088 0.000 2.095 48 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 48 F C 2.095 177.978 175.800 0.138 0.000 1.104 48 F CA 1.225 59.298 58.000 0.122 0.000 1.232 48 F CB -0.127 38.964 39.000 0.151 0.000 0.987 48 F HN -0.054 nan 8.300 nan 0.000 0.475 49 L N 0.754 122.291 121.223 0.524 0.000 2.093 49 L HA -0.005 4.334 4.340 -0.000 0.000 0.208 49 L C 2.433 179.381 176.870 0.130 0.000 1.085 49 L CA 1.899 56.894 54.840 0.259 0.000 0.755 49 L CB -1.340 40.768 42.059 0.082 0.000 0.904 49 L HN 0.191 nan 8.230 nan 0.000 0.435 50 A N -0.719 122.183 122.820 0.137 0.000 1.902 50 A HA -0.230 4.089 4.320 -0.000 0.000 0.217 50 A C 2.358 180.034 177.584 0.153 0.000 1.181 50 A CA 1.885 54.005 52.037 0.137 0.000 0.623 50 A CB -0.462 18.603 19.000 0.108 0.000 0.818 50 A HN 0.476 nan 8.150 nan 0.000 0.443 51 K N -0.899 119.548 120.400 0.079 0.000 2.026 51 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 51 K C 2.328 178.933 176.600 0.010 0.000 1.048 51 K CA 1.177 57.480 56.287 0.028 0.000 0.929 51 K CB -0.159 32.316 32.500 -0.042 0.000 0.713 51 K HN 0.221 nan 8.250 nan 0.000 0.439 52 R N 0.251 120.736 120.500 -0.024 0.000 2.081 52 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 52 R C 2.166 178.506 176.300 0.068 0.000 1.131 52 R CA 1.200 57.293 56.100 -0.013 0.000 0.960 52 R CB -0.866 29.425 30.300 -0.016 0.000 0.856 52 R HN 0.239 nan 8.270 nan 0.000 0.436 53 F N 1.475 121.400 119.950 -0.041 0.000 2.102 53 F HA -0.185 4.343 4.527 0.000 0.000 0.298 53 F C 2.281 178.118 175.800 0.062 0.000 1.105 53 F CA 1.556 59.549 58.000 -0.012 0.000 1.239 53 F CB -0.350 38.637 39.000 -0.022 0.000 0.991 53 F HN 0.055 nan 8.300 nan 0.000 0.474 54 A N 0.287 123.207 122.820 0.167 0.000 1.902 54 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 54 A C 2.396 179.947 177.584 -0.055 0.000 1.181 54 A CA 1.802 53.873 52.037 0.055 0.000 0.623 54 A CB -1.567 17.499 19.000 0.110 0.000 0.818 54 A HN 0.504 nan 8.150 nan 0.000 0.443 55 A N -0.160 122.632 122.820 -0.047 0.000 1.902 55 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 55 A C 2.123 179.589 177.584 -0.196 0.000 1.181 55 A CA 1.794 53.775 52.037 -0.094 0.000 0.623 55 A CB -0.406 18.553 19.000 -0.069 0.000 0.818 55 A HN 0.547 nan 8.150 nan 0.000 0.443 56 K N -0.392 119.888 120.400 -0.200 0.000 2.103 56 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 56 K C 1.947 178.197 176.600 -0.583 0.000 1.052 56 K CA 1.288 57.327 56.287 -0.414 0.000 0.945 56 K CB -0.140 32.346 32.500 -0.024 0.000 0.722 56 K HN 0.574 nan 8.250 nan 0.000 0.443 57 E N 0.793 120.768 120.200 -0.375 0.000 2.077 57 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 57 E C 2.135 178.553 176.600 -0.302 0.000 0.989 57 E CA 1.009 57.187 56.400 -0.370 0.000 0.800 57 E CB -0.098 29.401 29.700 -0.335 0.000 0.746 57 E HN 0.300 nan 8.360 nan 0.000 0.452 58 A N 1.673 124.351 122.820 -0.236 0.000 1.908 58 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 58 A C 2.411 179.868 177.584 -0.213 0.000 1.181 58 A CA 1.874 53.808 52.037 -0.172 0.000 0.627 58 A CB -0.599 18.334 19.000 -0.112 0.000 0.818 58 A HN 0.294 nan 8.150 nan 0.000 0.445 59 A N 0.198 122.815 122.820 -0.338 0.000 1.930 59 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 59 A C 2.511 179.912 177.584 -0.306 0.000 1.175 59 A CA 2.285 54.120 52.037 -0.335 0.000 0.627 59 A CB -0.957 17.741 19.000 -0.503 0.000 0.815 59 A HN 1.053 nan 8.150 nan 0.000 0.443 60 S N -0.055 115.337 115.700 -0.513 0.000 2.402 60 S HA -0.158 4.312 4.470 -0.000 0.000 0.229 60 S C 1.793 176.332 174.600 -0.102 0.000 1.021 60 S CA 1.486 59.557 58.200 -0.215 0.000 0.974 60 S CB -0.331 62.687 63.200 -0.304 0.000 0.800 60 S HN 0.614 nan 8.310 nan 0.000 0.484 61 K N 1.355 121.676 120.400 -0.131 0.000 2.155 61 K HA 0.231 4.550 4.320 -0.000 0.000 0.203 61 K C 2.512 179.086 176.600 -0.044 0.000 1.052 61 K CA 0.905 57.147 56.287 -0.076 0.000 0.948 61 K CB -0.440 32.014 32.500 -0.077 0.000 0.728 61 K HN 0.483 nan 8.250 nan 0.000 0.448 62 A N 1.426 124.219 122.820 -0.046 0.000 1.972 62 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 62 A C 2.018 179.607 177.584 0.008 0.000 1.169 62 A CA 1.111 53.140 52.037 -0.014 0.000 0.635 62 A CB -0.512 18.483 19.000 -0.010 0.000 0.810 62 A HN 0.174 nan 8.150 nan 0.000 0.446 63 L N -1.671 119.567 121.223 0.025 0.000 2.291 63 L HA 0.017 4.357 4.340 -0.000 0.000 0.214 63 L C 1.875 178.755 176.870 0.016 0.000 1.120 63 L CA 0.903 55.767 54.840 0.040 0.000 0.799 63 L CB -0.276 41.835 42.059 0.086 0.000 0.925 63 L HN 0.639 nan 8.230 nan 0.000 0.446 64 G N -0.677 108.124 108.800 0.002 0.000 2.157 64 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.239 64 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.239 64 G C 0.800 175.695 174.900 -0.009 0.000 0.982 64 G CA 0.687 45.784 45.100 -0.006 0.000 0.650 64 G HN 0.378 nan 8.290 nan 0.000 0.527 65 T N -2.488 112.061 114.554 -0.008 0.000 2.978 65 T HA 0.531 4.881 4.350 -0.000 0.000 0.248 65 T C 2.182 176.864 174.700 -0.029 0.000 1.018 65 T CA 1.489 63.581 62.100 -0.013 0.000 1.026 65 T CB 0.742 69.608 68.868 -0.004 0.000 1.032 65 T HN 2.274 nan 8.240 nan 0.000 0.485 66 G N 2.334 111.107 108.800 -0.045 0.000 2.645 66 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.246 66 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.246 66 G C -0.342 174.498 174.900 -0.099 0.000 1.322 66 G CA -0.304 44.744 45.100 -0.086 0.000 0.898 66 G HN 0.520 nan 8.290 nan 0.000 0.573 67 I N 2.224 122.700 120.570 -0.157 0.000 2.243 67 I HA 0.560 4.730 4.170 -0.000 0.000 0.297 67 I C 1.029 177.092 176.117 -0.091 0.000 1.161 67 I CA 0.913 62.101 61.300 -0.186 0.000 1.298 67 I CB -1.070 36.716 38.000 -0.357 0.000 1.475 67 I HN 1.296 nan 8.210 nan 0.000 0.561 68 A N 4.925 127.709 122.820 -0.060 0.000 2.601 68 A HA 0.562 4.882 4.320 -0.000 0.000 0.291 68 A C 0.072 177.638 177.584 -0.030 0.000 1.075 68 A CA -0.435 51.580 52.037 -0.036 0.000 0.671 68 A CB 1.285 20.267 19.000 -0.029 0.000 1.277 68 A HN 0.475 nan 8.150 nan 0.000 0.417 69 Q N -0.725 119.062 119.800 -0.022 0.000 2.481 69 Q HA -0.269 4.071 4.340 -0.000 0.000 0.272 69 Q C 1.076 177.061 176.000 -0.026 0.000 1.157 69 Q CA 1.951 57.742 55.803 -0.020 0.000 0.935 69 Q CB -1.986 26.741 28.738 -0.019 0.000 1.338 69 Q HN 2.724 nan 8.270 nan 0.000 0.494 70 G N -1.951 106.831 108.800 -0.029 0.000 2.234 70 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.235 70 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.235 70 G C 0.239 175.108 174.900 -0.050 0.000 0.997 70 G CA -0.021 45.058 45.100 -0.034 0.000 0.623 70 G HN 0.332 nan 8.290 nan 0.000 0.514 71 V N 2.541 122.421 119.914 -0.056 0.000 2.637 71 V HA 0.565 4.685 4.120 -0.000 0.000 0.296 71 V C 1.000 177.048 176.094 -0.077 0.000 1.046 71 V CA 0.969 63.222 62.300 -0.078 0.000 1.066 71 V CB 1.099 32.899 31.823 -0.038 0.000 0.968 71 V HN 0.978 nan 8.190 nan 0.000 0.483 72 T N 1.091 115.592 114.554 -0.087 0.000 2.901 72 T HA 0.508 4.858 4.350 -0.000 0.000 0.293 72 T C 0.513 175.226 174.700 0.023 0.000 1.084 72 T CA -0.552 61.511 62.100 -0.061 0.000 1.008 72 T CB 1.125 69.968 68.868 -0.041 0.000 1.170 72 T HN 0.132 nan 8.240 nan 0.000 0.509 73 F N 0.245 120.261 119.950 0.110 0.000 2.250 73 F HA 0.001 4.529 4.527 0.000 0.000 0.301 73 F C 2.451 178.436 175.800 0.308 0.000 1.077 73 F CA 1.538 59.681 58.000 0.238 0.000 1.348 73 F CB -0.719 38.353 39.000 0.121 0.000 1.040 73 F HN 0.756 nan 8.300 nan 0.000 0.509 74 H N -1.305 117.903 119.070 0.230 0.000 2.546 74 H HA -0.095 4.461 4.556 -0.000 0.000 0.277 74 H C 1.097 176.414 175.328 -0.019 0.000 1.004 74 H CA 0.382 56.492 56.048 0.103 0.000 1.231 74 H CB -0.029 29.770 29.762 0.062 0.000 1.382 74 H HN 0.165 nan 8.280 nan 0.000 0.580 75 D N 0.140 120.505 120.400 -0.058 0.000 2.348 75 D HA -0.042 4.598 4.640 -0.000 0.000 0.216 75 D C -0.429 175.522 176.300 -0.581 0.000 0.970 75 D CA 0.778 54.527 54.000 -0.420 0.000 0.889 75 D CB 0.035 40.368 40.800 -0.777 0.000 0.912 75 D HN 0.203 nan 8.370 nan 0.000 0.524 76 F N -0.148 119.833 119.950 0.052 0.000 2.467 76 F HA 0.407 4.934 4.527 -0.000 0.000 0.336 76 F C 0.389 176.210 175.800 0.035 0.000 1.123 76 F CA -0.789 57.228 58.000 0.028 0.000 0.964 76 F CB 1.930 40.945 39.000 0.025 0.000 1.136 76 F HN -0.491 nan 8.300 nan 0.000 0.447 77 T N 4.917 119.564 114.554 0.155 0.000 2.812 77 T HA 0.538 4.887 4.350 -0.000 0.000 0.282 77 T C -0.429 174.301 174.700 0.050 0.000 0.990 77 T CA -0.489 61.662 62.100 0.086 0.000 0.960 77 T CB 0.966 69.855 68.868 0.034 0.000 0.948 77 T HN 0.207 nan 8.240 nan 0.000 0.438 78 I N 3.950 124.535 120.570 0.026 0.000 2.359 78 I HA 0.508 4.677 4.170 -0.000 0.000 0.294 78 I C 0.823 176.887 176.117 -0.089 0.000 0.987 78 I CA -0.406 60.858 61.300 -0.061 0.000 1.225 78 I CB 1.198 39.144 38.000 -0.090 0.000 1.366 78 I HN 0.760 nan 8.210 nan 0.000 0.466 79 S N 5.542 121.132 115.700 -0.182 0.000 2.851 79 S HA 0.741 5.211 4.470 -0.000 0.000 0.317 79 S C -0.961 173.396 174.600 -0.404 0.000 1.144 79 S CA -0.778 57.343 58.200 -0.131 0.000 0.862 79 S CB 2.338 65.527 63.200 -0.019 0.000 1.259 79 S HN 0.632 nan 8.310 nan 0.000 0.564 80 H N 0.169 119.248 119.070 0.014 0.000 2.930 80 H HA 0.567 5.122 4.556 -0.000 0.000 0.371 80 H C -1.128 174.208 175.328 0.013 0.000 1.169 80 H CA -0.548 55.507 56.048 0.010 0.000 1.157 80 H CB 1.277 31.046 29.762 0.011 0.000 1.789 80 H HN 0.816 nan 8.280 nan 0.000 0.547 81 D N 0.497 120.966 120.400 0.116 0.000 2.433 81 D HA 0.089 4.729 4.640 -0.000 0.000 0.255 81 D C 0.666 177.013 176.300 0.079 0.000 1.226 81 D CA -0.652 53.393 54.000 0.075 0.000 1.015 81 D CB 0.892 41.719 40.800 0.046 0.000 1.091 81 D HN 0.479 nan 8.370 nan 0.000 0.527 82 K N -0.903 119.528 120.400 0.051 0.000 2.209 82 K HA -0.005 4.315 4.320 -0.000 0.000 0.204 82 K C 1.627 178.248 176.600 0.036 0.000 1.048 82 K CA 0.880 57.191 56.287 0.040 0.000 0.940 82 K CB -0.233 32.284 32.500 0.029 0.000 0.729 82 K HN 0.373 nan 8.250 nan 0.000 0.451 83 L N -0.717 120.530 121.223 0.040 0.000 2.592 83 L HA 0.135 4.474 4.340 -0.000 0.000 0.227 83 L C 1.137 178.031 176.870 0.040 0.000 1.127 83 L CA 0.326 55.186 54.840 0.034 0.000 0.884 83 L CB 0.218 42.295 42.059 0.031 0.000 1.065 83 L HN 0.447 nan 8.230 nan 0.000 0.457 84 G N 0.565 109.403 108.800 0.063 0.000 2.176 84 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.232 84 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.232 84 G C 0.348 175.349 174.900 0.169 0.000 0.986 84 G CA -0.119 45.028 45.100 0.078 0.000 0.643 84 G HN 0.313 nan 8.290 nan 0.000 0.522 85 K N 2.144 122.618 120.400 0.124 0.000 2.447 85 K HA 0.330 4.650 4.320 -0.000 0.000 0.281 85 K C -1.916 174.737 176.600 0.089 0.000 1.031 85 K CA -1.025 55.323 56.287 0.102 0.000 1.019 85 K CB 0.793 33.328 32.500 0.058 0.000 0.918 85 K HN 0.174 nan 8.250 nan 0.000 0.476 86 P HA 0.138 nan 4.420 nan 0.000 0.278 86 P C -0.976 176.225 177.300 -0.165 0.000 1.238 86 P CA -0.129 62.832 63.100 -0.231 0.000 0.794 86 P CB 0.831 32.433 31.700 -0.163 0.000 0.955 87 L N 2.517 123.605 121.223 -0.225 0.000 2.386 87 L HA 0.522 4.862 4.340 -0.000 0.000 0.271 87 L C -0.303 176.503 176.870 -0.108 0.000 0.993 87 L CA -1.168 53.598 54.840 -0.123 0.000 0.819 87 L CB 2.130 44.134 42.059 -0.092 0.000 1.294 87 L HN 0.232 nan 8.230 nan 0.000 0.414 88 L N 4.251 125.435 121.223 -0.065 0.000 2.333 88 L HA 0.646 4.986 4.340 -0.000 0.000 0.280 88 L C -0.934 175.933 176.870 -0.005 0.000 1.004 88 L CA 0.025 54.853 54.840 -0.020 0.000 0.820 88 L CB 1.361 43.422 42.059 0.003 0.000 1.247 88 L HN 0.391 nan 8.230 nan 0.000 0.416 89 I N 5.888 126.467 120.570 0.014 0.000 2.465 89 I HA 0.391 4.560 4.170 -0.000 0.000 0.291 89 I C -0.698 175.420 176.117 0.002 0.000 1.014 89 I CA -0.660 60.640 61.300 -0.001 0.000 1.093 89 I CB 1.844 39.837 38.000 -0.013 0.000 1.267 89 I HN 0.483 nan 8.210 nan 0.000 0.431 90 L N 5.251 126.455 121.223 -0.031 0.000 2.360 90 L HA 0.657 4.997 4.340 -0.000 0.000 0.271 90 L C 0.200 177.001 176.870 -0.116 0.000 1.057 90 L CA -0.257 54.522 54.840 -0.101 0.000 0.803 90 L CB 1.761 43.762 42.059 -0.098 0.000 1.207 90 L HN 0.740 nan 8.230 nan 0.000 0.445 91 S N -0.234 115.360 115.700 -0.177 0.000 2.776 91 S HA 0.871 5.341 4.470 -0.000 0.000 0.292 91 S C 0.023 174.526 174.600 -0.162 0.000 1.187 91 S CA -0.254 57.868 58.200 -0.130 0.000 0.834 91 S CB 1.313 64.459 63.200 -0.089 0.000 1.199 91 S HN 1.162 nan 8.310 nan 0.000 0.514 92 G N 1.279 110.014 108.800 -0.107 0.000 2.581 92 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.291 92 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.291 92 G C 0.659 175.491 174.900 -0.114 0.000 1.277 92 G CA 1.191 46.231 45.100 -0.100 0.000 0.959 92 G HN 1.150 nan 8.290 nan 0.000 0.554 93 Q N 0.161 119.892 119.800 -0.116 0.000 2.170 93 Q HA 0.208 4.547 4.340 -0.000 0.000 0.203 93 Q C 2.972 178.896 176.000 -0.127 0.000 0.976 93 Q CA 3.104 58.846 55.803 -0.101 0.000 0.858 93 Q CB -0.821 27.868 28.738 -0.081 0.000 0.907 93 Q HN 1.374 nan 8.270 nan 0.000 0.433 94 A N 0.284 122.972 122.820 -0.219 0.000 1.883 94 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 94 A C 2.296 179.790 177.584 -0.149 0.000 1.186 94 A CA 2.056 53.948 52.037 -0.242 0.000 0.624 94 A CB -1.238 17.407 19.000 -0.592 0.000 0.822 94 A HN 0.528 nan 8.150 nan 0.000 0.444 95 A N -0.374 122.354 122.820 -0.152 0.000 1.930 95 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 95 A C 1.961 179.506 177.584 -0.065 0.000 1.175 95 A CA 2.111 54.091 52.037 -0.095 0.000 0.627 95 A CB -0.472 18.474 19.000 -0.090 0.000 0.815 95 A HN 0.593 nan 8.150 nan 0.000 0.443 96 E N 0.490 120.651 120.200 -0.066 0.000 2.058 96 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 96 E C 1.796 178.374 176.600 -0.038 0.000 0.997 96 E CA 1.581 57.953 56.400 -0.046 0.000 0.801 96 E CB -0.497 29.177 29.700 -0.045 0.000 0.746 96 E HN 0.578 nan 8.360 nan 0.000 0.450 97 L N -0.034 121.164 121.223 -0.041 0.000 2.046 97 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 97 L C 2.602 179.461 176.870 -0.019 0.000 1.077 97 L CA 1.161 55.985 54.840 -0.027 0.000 0.747 97 L CB -0.676 41.369 42.059 -0.024 0.000 0.896 97 L HN 0.261 nan 8.230 nan 0.000 0.432 98 A N 0.240 123.046 122.820 -0.023 0.000 1.933 98 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 98 A C 2.543 180.118 177.584 -0.015 0.000 1.175 98 A CA 2.083 54.112 52.037 -0.014 0.000 0.628 98 A CB -0.715 18.276 19.000 -0.015 0.000 0.814 98 A HN 0.541 nan 8.150 nan 0.000 0.444 99 S N -0.432 115.255 115.700 -0.021 0.000 2.368 99 S HA -0.261 4.209 4.470 -0.000 0.000 0.225 99 S C 1.956 176.548 174.600 -0.014 0.000 1.030 99 S CA 1.430 59.618 58.200 -0.018 0.000 0.999 99 S CB -0.618 62.569 63.200 -0.022 0.000 0.844 99 S HN 0.670 nan 8.310 nan 0.000 0.459 100 Q N 0.814 120.605 119.800 -0.014 0.000 2.135 100 Q HA 0.072 4.412 4.340 -0.000 0.000 0.204 100 Q C 2.021 178.017 176.000 -0.008 0.000 0.981 100 Q CA 1.457 57.253 55.803 -0.011 0.000 0.856 100 Q CB -0.473 28.258 28.738 -0.012 0.000 0.902 100 Q HN 0.573 nan 8.270 nan 0.000 0.425 101 L N 0.288 121.507 121.223 -0.007 0.000 2.599 101 L HA -0.035 4.305 4.340 -0.000 0.000 0.230 101 L C 0.192 177.061 176.870 -0.002 0.000 1.141 101 L CA 0.220 55.058 54.840 -0.003 0.000 0.877 101 L CB -0.058 42.001 42.059 0.000 0.000 1.009 101 L HN 0.263 nan 8.230 nan 0.000 0.447 102 Q N -0.760 119.037 119.800 -0.004 0.000 2.487 102 Q HA -0.169 4.171 4.340 -0.000 0.000 0.279 102 Q C -0.219 175.780 176.000 -0.002 0.000 1.228 102 Q CA -0.054 55.747 55.803 -0.004 0.000 0.873 102 Q CB -2.005 26.731 28.738 -0.002 0.000 1.260 102 Q HN 0.240 nan 8.270 nan 0.000 0.471 103 V N 0.779 120.690 119.914 -0.004 0.000 2.585 103 V HA -0.028 4.092 4.120 -0.000 0.000 0.296 103 V C 1.276 177.363 176.094 -0.011 0.000 1.035 103 V CA 1.561 63.859 62.300 -0.004 0.000 1.084 103 V CB 1.360 33.180 31.823 -0.004 0.000 0.953 103 V HN 0.391 nan 8.190 nan 0.000 0.483 104 E N 3.640 123.833 120.200 -0.010 0.000 2.474 104 E HA 0.197 4.547 4.350 -0.000 0.000 0.215 104 E C 0.053 176.633 176.600 -0.034 0.000 0.867 104 E CA 0.047 56.438 56.400 -0.016 0.000 1.135 104 E CB 0.574 30.272 29.700 -0.004 0.000 1.147 104 E HN 0.892 nan 8.360 nan 0.000 0.534 105 N N -0.243 118.431 118.700 -0.044 0.000 2.287 105 N HA 0.463 5.203 4.740 -0.000 0.000 0.289 105 N C -1.541 173.847 175.510 -0.202 0.000 1.066 105 N CA -0.470 52.506 53.050 -0.123 0.000 0.841 105 N CB 2.391 40.848 38.487 -0.050 0.000 1.599 105 N HN -0.080 nan 8.380 nan 0.000 0.476 106 I N 1.829 122.184 120.570 -0.360 0.000 2.498 106 I HA 0.358 4.528 4.170 -0.000 0.000 0.290 106 I C -0.874 174.942 176.117 -0.503 0.000 1.032 106 I CA -0.721 60.408 61.300 -0.285 0.000 1.073 106 I CB 1.417 39.341 38.000 -0.125 0.000 1.251 106 I HN 0.413 nan 8.210 nan 0.000 0.426 107 H N 6.132 125.199 119.070 -0.005 0.000 2.600 107 H HA 0.610 5.166 4.556 -0.000 0.000 0.357 107 H C -1.327 173.991 175.328 -0.017 0.000 1.106 107 H CA -0.794 55.248 56.048 -0.010 0.000 1.193 107 H CB 3.036 32.793 29.762 -0.008 0.000 1.594 107 H HN 0.321 nan 8.280 nan 0.000 0.526 108 L N 1.610 122.880 121.223 0.078 0.000 2.431 108 L HA 0.553 4.893 4.340 -0.000 0.000 0.266 108 L C -0.867 176.017 176.870 0.024 0.000 0.978 108 L CA -0.242 54.612 54.840 0.024 0.000 0.822 108 L CB 2.301 44.348 42.059 -0.021 0.000 1.310 108 L HN 0.530 nan 8.230 nan 0.000 0.409 109 S N 4.486 120.194 115.700 0.014 0.000 2.549 109 S HA 0.868 5.338 4.470 -0.000 0.000 0.280 109 S C -1.147 173.458 174.600 0.009 0.000 1.109 109 S CA -0.547 57.662 58.200 0.015 0.000 0.905 109 S CB 1.037 64.248 63.200 0.018 0.000 1.081 109 S HN 0.588 nan 8.310 nan 0.000 0.477 110 I N 2.120 122.700 120.570 0.016 0.000 2.769 110 I HA 0.602 4.772 4.170 -0.000 0.000 0.298 110 I C -0.565 175.568 176.117 0.027 0.000 1.128 110 I CA -0.586 60.725 61.300 0.018 0.000 1.031 110 I CB 2.380 40.389 38.000 0.016 0.000 1.235 110 I HN 0.575 nan 8.210 nan 0.000 0.423 111 S N 3.276 118.996 115.700 0.032 0.000 2.541 111 S HA 0.638 5.108 4.470 -0.000 0.000 0.271 111 S C -2.146 172.485 174.600 0.051 0.000 1.133 111 S CA -0.635 57.587 58.200 0.037 0.000 0.876 111 S CB 1.603 64.824 63.200 0.035 0.000 1.105 111 S HN 0.750 nan 8.310 nan 0.000 0.470 112 D N 1.800 122.229 120.400 0.048 0.000 2.581 112 D HA 0.602 5.242 4.640 -0.000 0.000 0.232 112 D C -0.378 175.955 176.300 0.055 0.000 1.143 112 D CA -0.530 53.508 54.000 0.063 0.000 0.881 112 D CB 1.244 42.076 40.800 0.054 0.000 1.500 112 D HN 0.409 nan 8.370 nan 0.000 0.458 113 E N -0.331 119.912 120.200 0.072 0.000 2.538 113 E HA 0.268 4.618 4.350 -0.000 0.000 0.232 113 E C 0.849 177.442 176.600 -0.012 0.000 0.830 113 E CA -0.679 55.749 56.400 0.046 0.000 0.916 113 E CB 1.751 31.505 29.700 0.089 0.000 1.567 113 E HN 0.364 nan 8.360 nan 0.000 0.389 114 R N 0.302 120.757 120.500 -0.075 0.000 2.083 114 R HA -0.145 4.195 4.340 -0.000 0.000 0.237 114 R C 1.717 177.772 176.300 -0.409 0.000 1.137 114 R CA 2.098 58.034 56.100 -0.272 0.000 0.951 114 R CB -0.356 29.705 30.300 -0.399 0.000 0.851 114 R HN 0.425 nan 8.270 nan 0.000 0.434 115 H N -2.604 116.408 119.070 -0.097 0.000 2.750 115 H HA 0.206 4.762 4.556 -0.000 0.000 0.263 115 H C -0.260 174.716 175.328 -0.586 0.000 0.964 115 H CA 0.256 56.090 56.048 -0.358 0.000 1.205 115 H CB 0.496 29.962 29.762 -0.495 0.000 1.454 115 H HN 0.098 nan 8.280 nan 0.000 0.503 116 Y N -0.114 120.259 120.300 0.122 0.000 2.477 116 Y HA 0.583 5.133 4.550 0.000 0.000 0.347 116 Y C 0.042 175.982 175.900 0.067 0.000 0.981 116 Y CA -0.995 57.161 58.100 0.094 0.000 1.033 116 Y CB 1.773 40.285 38.460 0.087 0.000 1.245 116 Y HN -0.001 nan 8.280 nan 0.000 0.455 120 T N 0.644 115.190 114.554 -0.013 0.000 2.912 120 T HA 0.659 5.009 4.350 -0.000 0.000 0.299 120 T C -1.137 173.557 174.700 -0.011 0.000 1.052 120 T CA -0.427 61.664 62.100 -0.015 0.000 0.996 120 T CB 1.662 70.526 68.868 -0.007 0.000 1.070 120 T HN 1.066 nan 8.240 nan 0.000 0.465 121 V N 3.823 123.728 119.914 -0.014 0.000 2.656 121 V HA 0.624 4.744 4.120 -0.000 0.000 0.307 121 V C -0.762 175.346 176.094 0.023 0.000 1.051 121 V CA -0.779 61.522 62.300 0.001 0.000 0.893 121 V CB 1.898 33.702 31.823 -0.033 0.000 0.999 121 V HN 0.777 nan 8.190 nan 0.000 0.426 122 I N 4.992 125.604 120.570 0.069 0.000 2.498 122 I HA 0.507 4.677 4.170 -0.000 0.000 0.290 122 I C -0.915 175.269 176.117 0.113 0.000 1.032 122 I CA -0.544 60.806 61.300 0.083 0.000 1.073 122 I CB 2.058 40.110 38.000 0.087 0.000 1.251 122 I HN 0.318 nan 8.210 nan 0.000 0.426 123 L N 6.195 127.462 121.223 0.073 0.000 2.307 123 L HA 0.558 4.898 4.340 -0.000 0.000 0.284 123 L C -0.312 176.598 176.870 0.067 0.000 1.023 123 L CA -0.516 54.358 54.840 0.058 0.000 0.810 123 L CB 1.507 43.586 42.059 0.033 0.000 1.231 123 L HN 0.648 nan 8.230 nan 0.000 0.423 124 E N 3.132 123.376 120.200 0.072 0.000 2.317 124 E HA 0.662 5.012 4.350 -0.000 0.000 0.270 124 E C -1.163 175.460 176.600 0.039 0.000 0.885 124 E CA -1.147 55.294 56.400 0.067 0.000 0.760 124 E CB 2.320 32.086 29.700 0.110 0.000 1.227 124 E HN 0.626 nan 8.360 nan 0.000 0.434 125 R N 0.000 120.517 120.500 0.029 0.000 2.786 125 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 125 R CA 0.000 56.111 56.100 0.018 0.000 0.921 125 R CB 0.000 30.307 30.300 0.011 0.000 0.687 125 R HN 0.000 nan 8.270 nan 0.000 0.535