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 3ees_1_B DATA FIRST_RESID 18 DATA SEQUENCE KGHWIPVVAG FLRKDGKILV GQRPXXXXXX GQWEFPGGKI ENGETPEEAL DATA SEQUENCE ARELNEELGI EAEVGELKLA CTHSYGDVGI LILFYEILYW KGEPRAKHHM DATA SEQUENCE MLEWIHPEEL KHRNIPEANR KILHKIYKAL GLEW 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 18 K HA 0.000 nan 4.320 nan 0.000 0.191 18 K C 0.000 176.635 176.600 0.058 0.000 0.988 18 K CA 0.000 56.301 56.287 0.023 0.000 0.838 18 K CB 0.000 32.501 32.500 0.002 0.000 1.064 19 G N 1.184 110.023 108.800 0.066 0.000 2.203 19 G HA2 -0.233 3.725 3.960 -0.002 0.000 0.231 19 G HA3 -0.233 3.725 3.960 -0.002 0.000 0.231 19 G C -0.969 174.026 174.900 0.158 0.000 1.058 19 G CA 0.288 45.492 45.100 0.175 0.000 0.781 19 G HN 0.596 nan 8.290 nan 0.000 0.496 20 H N -0.924 118.052 119.070 -0.156 0.000 2.504 20 H HA 0.611 5.166 4.556 -0.002 0.000 0.322 20 H C -0.936 174.174 175.328 -0.362 0.000 1.055 20 H CA -0.384 55.583 56.048 -0.135 0.000 1.231 20 H CB 0.803 30.492 29.762 -0.122 0.000 1.417 20 H HN 0.303 nan 8.280 nan 0.000 0.472 21 W N 5.304 126.614 121.300 0.016 0.000 2.998 21 W HA 0.454 5.114 4.660 -0.000 0.000 0.335 21 W C -0.723 175.823 176.519 0.045 0.000 1.110 21 W CA -0.616 56.761 57.345 0.054 0.000 1.230 21 W CB 1.488 30.946 29.460 -0.004 0.000 1.405 21 W HN 0.372 nan 8.180 nan 0.000 0.493 22 I N 4.743 125.513 120.570 0.334 0.000 2.390 22 I HA 0.273 4.441 4.170 -0.002 0.000 0.283 22 I C -2.297 173.937 176.117 0.195 0.000 1.016 22 I CA -2.120 59.310 61.300 0.217 0.000 1.151 22 I CB 1.228 39.335 38.000 0.179 0.000 1.293 22 I HN -0.079 nan 8.210 nan 0.000 0.458 23 P HA 0.236 nan 4.420 nan 0.000 0.276 23 P C -0.712 176.608 177.300 0.033 0.000 1.235 23 P CA -0.179 62.961 63.100 0.066 0.000 0.772 23 P CB 1.224 32.938 31.700 0.023 0.000 0.871 24 V N 4.082 123.998 119.914 0.003 0.000 2.735 24 V HA 0.483 4.601 4.120 -0.002 0.000 0.310 24 V C 0.088 176.127 176.094 -0.092 0.000 1.061 24 V CA -0.819 61.461 62.300 -0.033 0.000 0.913 24 V CB 2.458 34.266 31.823 -0.025 0.000 1.005 24 V HN 0.389 nan 8.190 nan 0.000 0.428 25 V N 1.144 121.005 119.914 -0.089 0.000 2.581 25 V HA 1.054 5.172 4.120 -0.002 0.000 0.303 25 V C -0.126 175.877 176.094 -0.151 0.000 1.041 25 V CA -0.673 61.565 62.300 -0.103 0.000 0.907 25 V CB 1.427 33.223 31.823 -0.045 0.000 0.994 25 V HN 1.220 nan 8.190 nan 0.000 0.442 26 A N 2.501 125.177 122.820 -0.241 0.000 2.449 26 A HA 0.961 5.279 4.320 -0.002 0.000 0.302 26 A C -0.058 177.411 177.584 -0.190 0.000 1.048 26 A CA -0.192 51.718 52.037 -0.212 0.000 0.708 26 A CB 1.763 20.559 19.000 -0.340 0.000 1.274 26 A HN 1.814 nan 8.150 nan 0.000 0.410 27 G N 0.187 108.938 108.800 -0.082 0.000 2.416 27 G HA2 0.576 4.534 3.960 -0.002 0.000 0.324 27 G HA3 0.576 4.534 3.960 -0.002 0.000 0.324 27 G C -0.830 174.054 174.900 -0.025 0.000 1.194 27 G CA -0.488 44.573 45.100 -0.065 0.000 0.922 27 G HN 0.506 nan 8.290 nan 0.000 0.467 28 F N 3.043 123.029 119.950 0.060 0.000 2.377 28 F HA 0.255 4.781 4.527 -0.002 0.000 0.360 28 F C 0.487 176.355 175.800 0.112 0.000 1.147 28 F CA -0.952 57.061 58.000 0.022 0.000 1.170 28 F CB 0.999 39.973 39.000 -0.043 0.000 1.339 28 F HN -0.109 nan 8.300 nan 0.000 0.552 29 L N 5.267 126.653 121.223 0.273 0.000 2.315 29 L HA 0.356 4.694 4.340 -0.002 0.000 0.283 29 L C 0.076 177.230 176.870 0.474 0.000 1.089 29 L CA 0.143 55.123 54.840 0.233 0.000 0.833 29 L CB 0.754 42.741 42.059 -0.119 0.000 1.170 29 L HN 0.616 nan 8.230 nan 0.000 0.442 30 R N 3.930 124.760 120.500 0.549 0.000 2.437 30 R HA 0.598 4.936 4.340 -0.002 0.000 0.310 30 R C -0.702 175.830 176.300 0.387 0.000 0.955 30 R CA -0.777 55.590 56.100 0.445 0.000 0.851 30 R CB 2.545 33.011 30.300 0.275 0.000 1.161 30 R HN 0.406 nan 8.270 nan 0.000 0.446 31 K N 2.021 122.550 120.400 0.215 0.000 2.589 31 K HA 0.088 4.407 4.320 -0.002 0.000 0.253 31 K C -1.212 175.290 176.600 -0.163 0.000 0.974 31 K CA -0.456 55.781 56.287 -0.084 0.000 0.835 31 K CB 1.103 33.398 32.500 -0.342 0.000 1.272 31 K HN 0.597 nan 8.250 nan 0.000 0.444 32 D N 3.019 123.345 120.400 -0.124 0.000 2.772 32 D HA -0.199 4.440 4.640 -0.002 0.000 0.233 32 D C 0.624 176.913 176.300 -0.019 0.000 1.143 32 D CA 1.998 55.942 54.000 -0.094 0.000 0.700 32 D CB -1.135 39.574 40.800 -0.151 0.000 1.076 32 D HN 1.107 nan 8.370 nan 0.000 0.430 33 G N -0.955 107.863 108.800 0.029 0.000 2.176 33 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.253 33 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.253 33 G C 0.349 175.331 174.900 0.137 0.000 0.979 33 G CA 0.781 45.937 45.100 0.092 0.000 0.641 33 G HN 0.504 nan 8.290 nan 0.000 0.530 34 K N -0.503 119.967 120.400 0.116 0.000 2.258 34 K HA 0.843 5.162 4.320 -0.002 0.000 0.236 34 K C -0.162 176.660 176.600 0.369 0.000 1.008 34 K CA -0.891 55.507 56.287 0.186 0.000 0.869 34 K CB 1.818 34.395 32.500 0.128 0.000 1.171 34 K HN 0.141 nan 8.250 nan 0.000 0.447 35 I N 1.635 122.434 120.570 0.381 0.000 2.785 35 I HA 0.248 4.417 4.170 -0.002 0.000 0.302 35 I C -1.110 175.090 176.117 0.138 0.000 1.069 35 I CA -1.222 60.292 61.300 0.356 0.000 1.045 35 I CB 2.013 40.162 38.000 0.249 0.000 1.236 35 I HN 0.323 nan 8.210 nan 0.000 0.429 36 L N 6.624 127.738 121.223 -0.182 0.000 2.292 36 L HA 0.543 4.881 4.340 -0.002 0.000 0.284 36 L C -0.454 176.283 176.870 -0.222 0.000 1.065 36 L CA -0.139 54.327 54.840 -0.624 0.000 0.806 36 L CB 1.326 42.732 42.059 -1.087 0.000 1.175 36 L HN 0.373 nan 8.230 nan 0.000 0.431 37 V N 1.768 121.535 119.914 -0.245 0.000 2.823 37 V HA 1.018 5.137 4.120 -0.002 0.000 0.312 37 V C -0.036 176.014 176.094 -0.074 0.000 1.072 37 V CA -0.310 61.911 62.300 -0.131 0.000 0.937 37 V CB 1.339 33.099 31.823 -0.106 0.000 1.013 37 V HN 0.863 nan 8.190 nan 0.000 0.430 38 G N 1.692 110.343 108.800 -0.249 0.000 2.452 38 G HA2 0.561 4.520 3.960 -0.002 0.000 0.324 38 G HA3 0.561 4.520 3.960 -0.002 0.000 0.324 38 G C -1.126 173.471 174.900 -0.504 0.000 1.214 38 G CA -0.727 43.993 45.100 -0.632 0.000 0.947 38 G HN 0.934 nan 8.290 nan 0.000 0.478 39 Q N 1.392 120.781 119.800 -0.684 0.000 2.294 39 Q HA 0.242 4.580 4.340 -0.002 0.000 0.257 39 Q C 0.306 176.052 176.000 -0.424 0.000 0.955 39 Q CA -0.481 54.709 55.803 -1.022 0.000 0.936 39 Q CB 0.786 28.617 28.738 -1.512 0.000 1.188 39 Q HN 0.472 nan 8.270 nan 0.000 0.420 40 R N 4.503 124.801 120.500 -0.336 0.000 2.585 40 R HA 0.073 4.412 4.340 -0.002 0.000 0.275 40 R C -1.988 174.167 176.300 -0.242 0.000 1.018 40 R CA -1.050 54.935 56.100 -0.191 0.000 1.072 40 R CB -0.237 29.977 30.300 -0.143 0.000 0.953 40 R HN 0.553 nan 8.270 nan 0.000 0.419 49 Q N 0.435 120.096 119.800 -0.230 0.000 2.306 49 Q HA 0.377 4.715 4.340 -0.002 0.000 0.241 49 Q C -0.723 175.091 176.000 -0.310 0.000 0.948 49 Q CA -0.115 55.590 55.803 -0.165 0.000 0.886 49 Q CB 1.810 30.517 28.738 -0.053 0.000 1.227 49 Q HN 0.602 nan 8.270 nan 0.000 0.457 50 W N 2.195 123.428 121.300 -0.111 0.000 2.335 50 W HA 0.226 4.884 4.660 -0.003 0.000 0.307 50 W C 0.156 176.520 176.519 -0.259 0.000 1.117 50 W CA -0.367 56.868 57.345 -0.184 0.000 1.228 50 W CB 0.779 30.119 29.460 -0.199 0.000 1.240 50 W HN 0.527 nan 8.180 nan 0.000 0.468 51 E N 1.620 121.765 120.200 -0.092 0.000 2.320 51 E HA 0.617 4.966 4.350 -0.002 0.000 0.264 51 E C -1.225 175.222 176.600 -0.255 0.000 0.923 51 E CA -1.074 55.226 56.400 -0.166 0.000 0.796 51 E CB 1.426 31.125 29.700 -0.001 0.000 1.262 51 E HN 0.200 nan 8.360 nan 0.000 0.428 52 F N 0.947 120.972 119.950 0.125 0.000 2.443 52 F HA 0.285 4.811 4.527 -0.002 0.000 0.353 52 F C -1.806 174.025 175.800 0.052 0.000 1.101 52 F CA -2.009 56.054 58.000 0.105 0.000 1.226 52 F CB 0.393 39.525 39.000 0.221 0.000 1.140 52 F HN 0.254 nan 8.300 nan 0.000 0.557 53 P HA 0.321 nan 4.420 nan 0.000 0.266 53 P C 0.158 177.522 177.300 0.106 0.000 1.195 53 P CA 0.231 63.416 63.100 0.142 0.000 0.768 53 P CB 0.836 32.570 31.700 0.056 0.000 0.838 54 G N 0.083 108.932 108.800 0.081 0.000 2.367 54 G HA2 0.547 4.505 3.960 -0.002 0.000 0.272 54 G HA3 0.547 4.505 3.960 -0.002 0.000 0.272 54 G C -0.896 173.994 174.900 -0.017 0.000 1.271 54 G CA 0.106 45.211 45.100 0.009 0.000 0.893 54 G HN 0.808 nan 8.290 nan 0.000 0.485 55 G N -1.254 107.523 108.800 -0.038 0.000 2.325 55 G HA2 0.532 4.491 3.960 -0.002 0.000 0.295 55 G HA3 0.532 4.491 3.960 -0.002 0.000 0.295 55 G C -1.384 173.492 174.900 -0.040 0.000 1.274 55 G CA -0.512 44.559 45.100 -0.047 0.000 0.857 55 G HN 0.626 nan 8.290 nan 0.000 0.499 56 K N -0.167 120.212 120.400 -0.034 0.000 2.237 56 K HA 0.482 4.801 4.320 -0.002 0.000 0.270 56 K C -0.013 176.572 176.600 -0.026 0.000 1.015 56 K CA -0.184 56.092 56.287 -0.017 0.000 0.949 56 K CB 1.348 33.845 32.500 -0.004 0.000 0.976 56 K HN 0.316 nan 8.250 nan 0.000 0.472 57 I N 2.719 123.279 120.570 -0.017 0.000 2.416 57 I HA 0.027 4.196 4.170 -0.002 0.000 0.288 57 I C 0.349 176.455 176.117 -0.018 0.000 1.051 57 I CA -0.064 61.222 61.300 -0.023 0.000 1.375 57 I CB 0.710 38.699 38.000 -0.020 0.000 1.407 57 I HN 0.470 nan 8.210 nan 0.000 0.516 58 E N 4.623 124.809 120.200 -0.024 0.000 2.266 58 E HA 0.140 4.488 4.350 -0.002 0.000 0.277 58 E C -0.351 176.238 176.600 -0.019 0.000 1.018 58 E CA -0.762 55.627 56.400 -0.020 0.000 0.840 58 E CB 0.878 30.564 29.700 -0.024 0.000 1.082 58 E HN 0.408 nan 8.360 nan 0.000 0.395 59 N N 0.975 119.666 118.700 -0.015 0.000 2.357 59 N HA -0.002 4.737 4.740 -0.002 0.000 0.257 59 N C 0.733 176.233 175.510 -0.017 0.000 1.250 59 N CA 1.808 54.849 53.050 -0.015 0.000 0.862 59 N CB 0.338 38.817 38.487 -0.013 0.000 1.066 59 N HN 0.693 nan 8.380 nan 0.000 0.468 60 G N 1.911 110.700 108.800 -0.019 0.000 2.259 60 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.217 60 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.217 60 G C -0.167 174.720 174.900 -0.022 0.000 1.001 60 G CA 0.289 45.378 45.100 -0.019 0.000 0.627 60 G HN 0.799 nan 8.290 nan 0.000 0.501 61 E N 1.212 121.397 120.200 -0.026 0.000 2.222 61 E HA 0.625 4.974 4.350 -0.002 0.000 0.267 61 E C 0.369 176.948 176.600 -0.035 0.000 0.963 61 E CA -0.059 56.322 56.400 -0.032 0.000 0.837 61 E CB 1.319 30.997 29.700 -0.037 0.000 1.183 61 E HN 0.409 nan 8.360 nan 0.000 0.403 62 T N -1.018 113.511 114.554 -0.042 0.000 2.868 62 T HA 0.180 4.529 4.350 -0.002 0.000 0.292 62 T C -1.833 172.826 174.700 -0.067 0.000 1.028 62 T CA -1.513 60.560 62.100 -0.045 0.000 1.059 62 T CB 1.003 69.843 68.868 -0.046 0.000 0.991 62 T HN 0.257 nan 8.240 nan 0.000 0.531 63 P HA -0.054 nan 4.420 nan 0.000 0.216 63 P C 1.153 178.297 177.300 -0.260 0.000 1.150 63 P CA 1.028 64.076 63.100 -0.087 0.000 0.837 63 P CB 0.053 31.781 31.700 0.045 0.000 0.786 64 E N -0.298 119.715 120.200 -0.312 0.000 2.107 64 E HA -0.153 4.196 4.350 -0.002 0.000 0.191 64 E C 1.935 178.402 176.600 -0.222 0.000 0.982 64 E CA 0.998 57.160 56.400 -0.396 0.000 0.809 64 E CB -0.609 28.913 29.700 -0.296 0.000 0.756 64 E HN 0.399 nan 8.360 nan 0.000 0.459 65 E N 0.561 120.677 120.200 -0.140 0.000 2.077 65 E HA -0.182 4.166 4.350 -0.002 0.000 0.193 65 E C 2.097 178.642 176.600 -0.092 0.000 0.989 65 E CA 0.972 57.316 56.400 -0.093 0.000 0.800 65 E CB -0.183 29.478 29.700 -0.064 0.000 0.746 65 E HN 0.282 nan 8.360 nan 0.000 0.452 66 A N 1.199 123.959 122.820 -0.101 0.000 1.908 66 A HA -0.188 4.131 4.320 -0.002 0.000 0.218 66 A C 2.164 179.690 177.584 -0.098 0.000 1.181 66 A CA 1.179 53.164 52.037 -0.087 0.000 0.627 66 A CB -0.517 18.436 19.000 -0.078 0.000 0.818 66 A HN 0.219 nan 8.150 nan 0.000 0.445 67 L N -0.428 120.711 121.223 -0.140 0.000 2.072 67 L HA 0.040 4.378 4.340 -0.002 0.000 0.205 67 L C 2.692 179.505 176.870 -0.095 0.000 1.079 67 L CA 2.054 56.815 54.840 -0.132 0.000 0.752 67 L CB -0.907 41.028 42.059 -0.207 0.000 0.906 67 L HN 0.339 nan 8.230 nan 0.000 0.436 68 A N -0.292 122.471 122.820 -0.095 0.000 1.908 68 A HA -0.263 4.056 4.320 -0.002 0.000 0.218 68 A C 2.545 180.106 177.584 -0.039 0.000 1.181 68 A CA 1.890 53.897 52.037 -0.051 0.000 0.627 68 A CB -0.660 18.314 19.000 -0.043 0.000 0.818 68 A HN 0.516 nan 8.150 nan 0.000 0.445 69 R N -0.504 119.967 120.500 -0.049 0.000 2.070 69 R HA -0.148 4.191 4.340 -0.002 0.000 0.233 69 R C 1.992 178.263 176.300 -0.048 0.000 1.137 69 R CA 1.651 57.725 56.100 -0.043 0.000 0.945 69 R CB -0.282 29.990 30.300 -0.047 0.000 0.845 69 R HN 0.471 nan 8.270 nan 0.000 0.430 70 E N 0.549 120.714 120.200 -0.059 0.000 2.077 70 E HA -0.180 4.169 4.350 -0.002 0.000 0.193 70 E C 2.003 178.573 176.600 -0.050 0.000 0.989 70 E CA 0.864 57.225 56.400 -0.065 0.000 0.800 70 E CB -0.113 29.547 29.700 -0.068 0.000 0.746 70 E HN 0.253 nan 8.360 nan 0.000 0.452 71 L N 1.411 122.610 121.223 -0.042 0.000 2.141 71 L HA -0.147 4.192 4.340 -0.002 0.000 0.209 71 L C 2.065 178.919 176.870 -0.028 0.000 1.094 71 L CA 1.415 56.232 54.840 -0.038 0.000 0.763 71 L CB -1.268 40.763 42.059 -0.048 0.000 0.908 71 L HN 0.137 nan 8.230 nan 0.000 0.437 72 N N -0.210 118.479 118.700 -0.019 0.000 2.135 72 N HA -0.170 4.569 4.740 -0.002 0.000 0.186 72 N C 1.766 177.269 175.510 -0.012 0.000 1.027 72 N CA 1.312 54.358 53.050 -0.006 0.000 0.849 72 N CB 0.104 38.591 38.487 0.000 0.000 1.002 72 N HN 0.355 nan 8.380 nan 0.000 0.425 73 E N 0.021 120.202 120.200 -0.031 0.000 2.038 73 E HA -0.181 4.168 4.350 -0.002 0.000 0.195 73 E C 1.773 178.348 176.600 -0.042 0.000 1.000 73 E CA 1.339 57.713 56.400 -0.045 0.000 0.803 73 E CB -0.094 29.561 29.700 -0.075 0.000 0.750 73 E HN 0.528 nan 8.360 nan 0.000 0.448 74 E N -0.132 120.042 120.200 -0.045 0.000 2.158 74 E HA -0.053 4.296 4.350 -0.002 0.000 0.191 74 E C 1.837 178.465 176.600 0.046 0.000 0.982 74 E CA 0.668 57.063 56.400 -0.008 0.000 0.823 74 E CB 0.277 29.987 29.700 0.016 0.000 0.766 74 E HN 0.244 nan 8.360 nan 0.000 0.468 75 L N -1.509 119.726 121.223 0.020 0.000 2.749 75 L HA 0.306 4.645 4.340 -0.002 0.000 0.242 75 L C 1.226 178.106 176.870 0.016 0.000 1.103 75 L CA 0.234 55.082 54.840 0.014 0.000 0.906 75 L CB 0.731 42.764 42.059 -0.042 0.000 1.228 75 L HN 0.192 nan 8.230 nan 0.000 0.517 76 G N 2.358 111.168 108.800 0.017 0.000 2.160 76 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.251 76 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.251 76 G C 0.231 175.161 174.900 0.051 0.000 1.008 76 G CA 0.698 45.818 45.100 0.033 0.000 0.724 76 G HN 0.478 nan 8.290 nan 0.000 0.514 77 I N -3.365 117.228 120.570 0.039 0.000 2.707 77 I HA 0.822 4.991 4.170 -0.002 0.000 0.309 77 I C -0.024 176.150 176.117 0.095 0.000 1.001 77 I CA -1.369 59.982 61.300 0.086 0.000 1.129 77 I CB 1.960 39.978 38.000 0.029 0.000 1.308 77 I HN 0.019 nan 8.210 nan 0.000 0.466 78 E N 3.551 123.843 120.200 0.153 0.000 2.070 78 E HA 0.554 4.902 4.350 -0.002 0.000 0.261 78 E C -0.822 175.899 176.600 0.201 0.000 0.926 78 E CA -0.688 55.793 56.400 0.135 0.000 0.760 78 E CB 1.122 30.890 29.700 0.113 0.000 1.133 78 E HN 0.815 nan 8.360 nan 0.000 0.420 79 A N 4.423 127.344 122.820 0.168 0.000 2.309 79 A HA 0.233 4.552 4.320 -0.002 0.000 0.298 79 A C 0.001 177.691 177.584 0.177 0.000 1.165 79 A CA -0.520 51.654 52.037 0.229 0.000 0.821 79 A CB 0.809 19.896 19.000 0.145 0.000 1.102 79 A HN 0.669 nan 8.150 nan 0.000 0.500 80 E N 2.092 122.429 120.200 0.229 0.000 2.152 80 E HA 0.298 4.647 4.350 -0.002 0.000 0.285 80 E C -0.861 175.835 176.600 0.158 0.000 1.043 80 E CA -0.204 56.292 56.400 0.159 0.000 0.839 80 E CB 0.988 30.782 29.700 0.155 0.000 1.069 80 E HN 0.419 nan 8.360 nan 0.000 0.399 81 V N 4.532 124.491 119.914 0.075 0.000 2.470 81 V HA 0.162 4.280 4.120 -0.002 0.000 0.276 81 V C 1.062 177.220 176.094 0.106 0.000 1.040 81 V CA 0.105 62.430 62.300 0.042 0.000 1.008 81 V CB 1.007 32.748 31.823 -0.136 0.000 0.990 81 V HN 0.761 nan 8.190 nan 0.000 0.477 82 G N 3.688 112.602 108.800 0.189 0.000 2.714 82 G HA2 0.260 4.218 3.960 -0.002 0.000 0.197 82 G HA3 0.260 4.218 3.960 -0.002 0.000 0.197 82 G C -0.031 175.025 174.900 0.260 0.000 1.449 82 G CA -0.490 44.735 45.100 0.209 0.000 1.065 82 G HN 0.660 nan 8.290 nan 0.000 0.575 83 E N -0.485 119.837 120.200 0.204 0.000 2.414 83 E HA 0.096 4.444 4.350 -0.002 0.000 0.263 83 E C -0.427 176.235 176.600 0.103 0.000 1.000 83 E CA -0.575 55.915 56.400 0.150 0.000 0.914 83 E CB 0.619 30.379 29.700 0.101 0.000 0.948 83 E HN 0.214 nan 8.360 nan 0.000 0.444 84 L N 5.598 126.799 121.223 -0.036 0.000 2.477 84 L HA 0.027 4.365 4.340 -0.002 0.000 0.272 84 L C 0.535 177.274 176.870 -0.219 0.000 1.157 84 L CA 0.566 55.136 54.840 -0.449 0.000 0.889 84 L CB 0.574 42.340 42.059 -0.489 0.000 1.158 84 L HN 0.517 nan 8.230 nan 0.000 0.473 85 K N 5.063 125.346 120.400 -0.195 0.000 2.313 85 K HA 0.377 4.696 4.320 -0.002 0.000 0.197 85 K C -0.265 176.311 176.600 -0.039 0.000 1.061 85 K CA 0.357 56.622 56.287 -0.037 0.000 0.980 85 K CB 0.399 32.965 32.500 0.110 0.000 0.888 85 K HN 0.579 nan 8.250 nan 0.000 0.502 86 L N -0.316 120.881 121.223 -0.043 0.000 2.612 86 L HA 0.476 4.814 4.340 -0.002 0.000 0.256 86 L C -2.018 174.903 176.870 0.085 0.000 0.949 86 L CA -0.722 54.130 54.840 0.021 0.000 0.867 86 L CB 2.291 44.362 42.059 0.020 0.000 1.417 86 L HN -0.035 nan 8.230 nan 0.000 0.414 87 A N 2.382 125.237 122.820 0.059 0.000 2.398 87 A HA 0.810 5.129 4.320 -0.002 0.000 0.301 87 A C -1.328 176.307 177.584 0.085 0.000 1.041 87 A CA -0.360 51.711 52.037 0.056 0.000 0.711 87 A CB 1.545 20.527 19.000 -0.030 0.000 1.240 87 A HN 0.647 nan 8.150 nan 0.000 0.420 88 C N 1.051 120.431 119.300 0.134 0.000 2.898 88 C HA 0.903 5.361 4.460 -0.002 0.000 0.304 88 C C 0.426 175.498 174.990 0.136 0.000 1.237 88 C CA -0.354 58.744 59.018 0.134 0.000 1.529 88 C CB 1.934 29.788 27.740 0.191 0.000 2.021 88 C HN 1.010 nan 8.230 nan 0.000 0.474 89 T N -0.557 114.088 114.554 0.152 0.000 2.888 89 T HA 0.662 5.010 4.350 -0.002 0.000 0.284 89 T C -0.930 173.898 174.700 0.213 0.000 1.017 89 T CA -0.339 61.895 62.100 0.223 0.000 1.022 89 T CB 1.480 70.525 68.868 0.294 0.000 1.013 89 T HN 0.856 nan 8.240 nan 0.000 0.465 90 H N 0.345 119.432 119.070 0.029 0.000 2.980 90 H HA 0.513 5.067 4.556 -0.003 0.000 0.367 90 H C -1.268 173.907 175.328 -0.256 0.000 1.206 90 H CA -0.689 55.290 56.048 -0.116 0.000 1.126 90 H CB 2.518 32.176 29.762 -0.174 0.000 1.838 90 H HN 0.720 nan 8.280 nan 0.000 0.552 91 S N 2.175 117.453 115.700 -0.702 0.000 2.501 91 S HA 0.310 4.778 4.470 -0.002 0.000 0.301 91 S C -0.714 173.551 174.600 -0.558 0.000 1.096 91 S CA -0.538 57.350 58.200 -0.520 0.000 1.063 91 S CB 0.709 63.691 63.200 -0.363 0.000 1.042 91 S HN 0.506 nan 8.310 nan 0.000 0.494 92 Y N 1.825 122.062 120.300 -0.106 0.000 2.685 92 Y HA 0.385 4.934 4.550 -0.002 0.000 0.339 92 Y C 1.502 177.344 175.900 -0.098 0.000 0.961 92 Y CA -0.206 57.856 58.100 -0.063 0.000 1.330 92 Y CB 0.186 38.637 38.460 -0.015 0.000 1.269 92 Y HN 1.075 nan 8.280 nan 0.000 0.566 93 G N 1.208 109.999 108.800 -0.016 0.000 5.206 93 G HA2 -0.527 3.431 3.960 -0.002 0.000 0.328 93 G HA3 -0.527 3.431 3.960 -0.002 0.000 0.328 93 G C 0.918 175.765 174.900 -0.088 0.000 1.382 93 G CA 1.126 46.198 45.100 -0.046 0.000 0.994 93 G HN 0.527 nan 8.290 nan 0.000 0.800 94 D N 0.324 120.672 120.400 -0.087 0.000 2.317 94 D HA 0.318 4.957 4.640 -0.002 0.000 0.211 94 D C 0.689 176.864 176.300 -0.207 0.000 0.966 94 D CA 1.146 55.062 54.000 -0.141 0.000 0.876 94 D CB 0.227 40.937 40.800 -0.150 0.000 0.927 94 D HN 0.434 nan 8.370 nan 0.000 0.519 95 V N 0.095 119.909 119.914 -0.167 0.000 2.638 95 V HA 0.640 4.759 4.120 -0.002 0.000 0.306 95 V C 0.487 176.435 176.094 -0.243 0.000 1.052 95 V CA -0.840 61.358 62.300 -0.170 0.000 0.885 95 V CB 1.784 33.570 31.823 -0.062 0.000 0.999 95 V HN 0.086 nan 8.190 nan 0.000 0.424 96 G N 4.791 113.305 108.800 -0.477 0.000 2.356 96 G HA2 0.649 4.607 3.960 -0.002 0.000 0.298 96 G HA3 0.649 4.607 3.960 -0.002 0.000 0.298 96 G C -0.762 174.055 174.900 -0.138 0.000 1.145 96 G CA -0.388 44.269 45.100 -0.738 0.000 0.850 96 G HN 0.439 nan 8.290 nan 0.000 0.487 97 I N 2.047 122.637 120.570 0.033 0.000 2.404 97 I HA 0.379 4.547 4.170 -0.002 0.000 0.293 97 I C -0.451 175.863 176.117 0.328 0.000 0.992 97 I CA -0.741 60.682 61.300 0.206 0.000 1.149 97 I CB 1.595 39.660 38.000 0.108 0.000 1.315 97 I HN 0.296 nan 8.210 nan 0.000 0.446 98 L N 7.000 128.401 121.223 0.297 0.000 2.319 98 L HA 0.537 4.876 4.340 -0.002 0.000 0.281 98 L C -0.905 175.986 176.870 0.035 0.000 1.005 98 L CA -0.452 54.486 54.840 0.163 0.000 0.828 98 L CB 1.082 43.173 42.059 0.053 0.000 1.227 98 L HN 0.337 nan 8.230 nan 0.000 0.415 99 I N 6.200 126.756 120.570 -0.022 0.000 2.336 99 I HA 0.322 4.491 4.170 -0.002 0.000 0.292 99 I C -0.252 175.690 176.117 -0.291 0.000 0.991 99 I CA -0.461 60.708 61.300 -0.218 0.000 1.227 99 I CB 1.475 39.257 38.000 -0.364 0.000 1.366 99 I HN 0.548 nan 8.210 nan 0.000 0.466 100 L N 6.392 127.415 121.223 -0.333 0.000 2.287 100 L HA 0.460 4.799 4.340 -0.002 0.000 0.287 100 L C -0.828 175.768 176.870 -0.456 0.000 1.022 100 L CA -0.470 54.203 54.840 -0.280 0.000 0.814 100 L CB 1.038 43.049 42.059 -0.081 0.000 1.217 100 L HN 0.327 nan 8.230 nan 0.000 0.420 101 F N 2.507 122.251 119.950 -0.342 0.000 2.385 101 F HA 0.427 4.953 4.527 -0.003 0.000 0.360 101 F C -0.253 175.209 175.800 -0.564 0.000 1.122 101 F CA -0.431 57.237 58.000 -0.553 0.000 1.090 101 F CB 0.803 39.347 39.000 -0.759 0.000 1.150 101 F HN 0.236 nan 8.300 nan 0.000 0.472 102 Y N 1.259 121.414 120.300 -0.242 0.000 2.377 102 Y HA 0.277 4.825 4.550 -0.003 0.000 0.339 102 Y C 0.267 176.131 175.900 -0.060 0.000 1.011 102 Y CA -1.143 56.898 58.100 -0.099 0.000 1.093 102 Y CB 1.309 39.734 38.460 -0.059 0.000 1.201 102 Y HN 0.514 nan 8.280 nan 0.000 0.455 103 E N 3.593 123.926 120.200 0.222 0.000 2.338 103 E HA 0.283 4.632 4.350 -0.002 0.000 0.272 103 E C -1.159 175.605 176.600 0.274 0.000 1.029 103 E CA -0.248 56.320 56.400 0.281 0.000 0.872 103 E CB 0.506 30.363 29.700 0.261 0.000 1.015 103 E HN 0.427 nan 8.360 nan 0.000 0.417 104 I N 6.866 127.616 120.570 0.301 0.000 2.411 104 I HA 0.114 4.282 4.170 -0.002 0.000 0.284 104 I C 0.418 176.814 176.117 0.465 0.000 1.012 104 I CA -0.281 61.225 61.300 0.345 0.000 1.119 104 I CB 1.164 39.333 38.000 0.281 0.000 1.261 104 I HN 0.741 nan 8.210 nan 0.000 0.448 105 L N 5.204 126.674 121.223 0.411 0.000 2.575 105 L HA 0.237 4.576 4.340 -0.002 0.000 0.228 105 L C -0.361 176.455 176.870 -0.091 0.000 1.075 105 L CA 0.391 55.370 54.840 0.231 0.000 0.867 105 L CB 0.252 42.414 42.059 0.173 0.000 1.097 105 L HN 0.403 nan 8.230 nan 0.000 0.485 106 Y N -0.349 120.061 120.300 0.184 0.000 2.391 106 Y HA 0.441 4.990 4.550 -0.002 0.000 0.341 106 Y C -0.824 175.217 175.900 0.235 0.000 0.965 106 Y CA -1.132 56.963 58.100 -0.009 0.000 1.067 106 Y CB 1.689 40.146 38.460 -0.005 0.000 1.199 106 Y HN 0.058 nan 8.280 nan 0.000 0.450 107 W N 1.298 122.713 121.300 0.191 0.000 3.248 107 W HA 0.723 5.382 4.660 -0.003 0.000 0.311 107 W C -2.231 174.360 176.519 0.120 0.000 1.258 107 W CA -1.478 55.954 57.345 0.144 0.000 1.191 107 W CB 0.905 30.441 29.460 0.127 0.000 1.389 107 W HN 0.202 nan 8.180 nan 0.000 0.561 108 K N 2.432 123.031 120.400 0.332 0.000 2.159 108 K HA 0.684 5.002 4.320 -0.002 0.000 0.266 108 K C 0.237 177.022 176.600 0.308 0.000 0.975 108 K CA -0.195 56.226 56.287 0.223 0.000 0.865 108 K CB 1.414 34.000 32.500 0.143 0.000 1.087 108 K HN 1.117 nan 8.250 nan 0.000 0.446 109 G N 1.688 110.646 108.800 0.263 0.000 2.661 109 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.685 109 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.685 109 G C -1.276 173.834 174.900 0.351 0.000 1.298 109 G CA -0.889 44.360 45.100 0.248 0.000 0.855 109 G HN 0.471 nan 8.290 nan 0.000 0.560 110 E N 0.627 120.979 120.200 0.253 0.000 2.171 110 E HA 0.490 4.839 4.350 -0.002 0.000 0.271 110 E C -2.312 174.401 176.600 0.188 0.000 0.916 110 E CA -1.562 55.002 56.400 0.274 0.000 0.774 110 E CB 1.925 31.750 29.700 0.208 0.000 1.128 110 E HN 0.265 nan 8.360 nan 0.000 0.403 111 P HA 0.135 nan 4.420 nan 0.000 0.267 111 P C -0.654 176.692 177.300 0.078 0.000 1.209 111 P CA 0.275 63.407 63.100 0.053 0.000 0.763 111 P CB 0.544 32.229 31.700 -0.026 0.000 0.816 112 R N 2.127 122.660 120.500 0.056 0.000 2.686 112 R HA 0.614 4.952 4.340 -0.002 0.000 0.283 112 R C -0.388 175.946 176.300 0.056 0.000 0.978 112 R CA -1.007 55.130 56.100 0.061 0.000 0.897 112 R CB 2.072 32.409 30.300 0.061 0.000 1.192 112 R HN 0.362 nan 8.270 nan 0.000 0.457 113 A N 3.117 125.971 122.820 0.057 0.000 3.030 113 A HA 0.063 4.382 4.320 -0.002 0.000 0.273 113 A C 0.591 178.202 177.584 0.045 0.000 1.841 113 A CA 0.150 52.227 52.037 0.066 0.000 1.479 113 A CB -0.321 18.710 19.000 0.053 0.000 1.048 113 A HN 0.749 nan 8.150 nan 0.000 0.612 114 K N -0.397 120.034 120.400 0.051 0.000 2.116 114 K HA -0.061 4.258 4.320 -0.002 0.000 0.203 114 K C 1.732 178.351 176.600 0.032 0.000 1.052 114 K CA 1.387 57.694 56.287 0.033 0.000 0.952 114 K CB 0.007 32.525 32.500 0.031 0.000 0.729 114 K HN 0.875 nan 8.250 nan 0.000 0.446 115 H N -0.169 118.831 119.070 -0.116 0.000 2.393 115 H HA 0.070 4.625 4.556 -0.002 0.000 0.307 115 H C 0.208 175.371 175.328 -0.274 0.000 1.038 115 H CA 0.017 55.917 56.048 -0.247 0.000 1.351 115 H CB 0.574 30.089 29.762 -0.410 0.000 1.464 115 H HN 0.078 nan 8.280 nan 0.000 0.575 116 H N 1.624 120.557 119.070 -0.228 0.000 2.615 116 H HA 0.007 4.561 4.556 -0.003 0.000 0.363 116 H C 1.599 176.796 175.328 -0.219 0.000 1.148 116 H CA 0.522 56.382 56.048 -0.314 0.000 1.401 116 H CB 1.335 30.973 29.762 -0.207 0.000 1.461 116 H HN 0.455 nan 8.280 nan 0.000 0.588 117 M N 0.809 120.334 119.600 -0.125 0.000 2.557 117 M HA 0.161 4.640 4.480 -0.002 0.000 0.259 117 M C 0.478 176.740 176.300 -0.063 0.000 1.086 117 M CA 1.397 56.633 55.300 -0.106 0.000 1.096 117 M CB 0.579 33.095 32.600 -0.140 0.000 1.424 117 M HN 0.415 nan 8.290 nan 0.000 0.488 118 M N 1.162 120.725 119.600 -0.061 0.000 2.389 118 M HA 0.488 4.967 4.480 -0.002 0.000 0.291 118 M C -2.418 173.909 176.300 0.045 0.000 1.128 118 M CA -0.476 54.832 55.300 0.013 0.000 0.942 118 M CB 2.218 34.855 32.600 0.061 0.000 1.783 118 M HN 0.163 nan 8.290 nan 0.000 0.501 119 L N 3.070 124.340 121.223 0.077 0.000 2.334 119 L HA 0.702 5.041 4.340 -0.002 0.000 0.273 119 L C -0.639 176.256 176.870 0.043 0.000 1.013 119 L CA -0.605 54.247 54.840 0.020 0.000 0.816 119 L CB 2.096 44.101 42.059 -0.090 0.000 1.278 119 L HN 0.675 nan 8.230 nan 0.000 0.431 120 E N 1.469 121.631 120.200 -0.062 0.000 2.278 120 E HA 0.234 4.583 4.350 -0.002 0.000 0.272 120 E C -1.875 174.569 176.600 -0.260 0.000 0.890 120 E CA -0.615 55.700 56.400 -0.141 0.000 0.770 120 E CB 1.982 31.499 29.700 -0.305 0.000 1.212 120 E HN 0.389 nan 8.360 nan 0.000 0.415 121 W N 5.301 126.559 121.300 -0.070 0.000 2.335 121 W HA 0.353 5.012 4.660 -0.003 0.000 0.306 121 W C 0.360 176.785 176.519 -0.156 0.000 1.216 121 W CA -0.374 56.923 57.345 -0.079 0.000 1.237 121 W CB 0.389 29.820 29.460 -0.049 0.000 1.243 121 W HN 0.344 nan 8.180 nan 0.000 0.493 122 I N -0.822 119.778 120.570 0.050 0.000 2.785 122 I HA 0.508 4.677 4.170 -0.002 0.000 0.302 122 I C -0.498 175.595 176.117 -0.041 0.000 1.069 122 I CA -1.627 59.627 61.300 -0.076 0.000 1.045 122 I CB 1.662 39.574 38.000 -0.148 0.000 1.236 122 I HN 0.284 nan 8.210 nan 0.000 0.429 123 H N 4.047 123.149 119.070 0.054 0.000 2.848 123 H HA 0.133 4.687 4.556 -0.002 0.000 0.341 123 H C -1.813 173.552 175.328 0.062 0.000 1.060 123 H CA -0.624 55.459 56.048 0.059 0.000 1.444 123 H CB 0.452 30.235 29.762 0.036 0.000 1.446 123 H HN 0.458 nan 8.280 nan 0.000 0.583 124 P HA -0.218 nan 4.420 nan 0.000 0.218 124 P C 1.209 178.697 177.300 0.312 0.000 1.146 124 P CA 1.119 64.372 63.100 0.256 0.000 0.813 124 P CB 0.331 32.204 31.700 0.288 0.000 0.778 125 E N -0.223 120.088 120.200 0.184 0.000 2.171 125 E HA -0.246 4.103 4.350 -0.002 0.000 0.197 125 E C 1.912 178.554 176.600 0.070 0.000 0.997 125 E CA 1.187 57.646 56.400 0.098 0.000 0.810 125 E CB -0.443 29.272 29.700 0.025 0.000 0.738 125 E HN 0.479 nan 8.360 nan 0.000 0.467 126 E N 0.067 120.259 120.200 -0.013 0.000 2.268 126 E HA -0.140 4.209 4.350 -0.002 0.000 0.195 126 E C 1.814 178.170 176.600 -0.407 0.000 0.995 126 E CA 0.161 56.346 56.400 -0.358 0.000 0.836 126 E CB 0.054 29.604 29.700 -0.251 0.000 0.763 126 E HN 0.016 nan 8.360 nan 0.000 0.491 127 L N 1.388 122.549 121.223 -0.105 0.000 2.129 127 L HA -0.221 4.117 4.340 -0.002 0.000 0.212 127 L C 1.947 178.820 176.870 0.005 0.000 1.087 127 L CA 1.764 56.579 54.840 -0.041 0.000 0.757 127 L CB -0.641 41.453 42.059 0.059 0.000 0.896 127 L HN 0.114 nan 8.230 nan 0.000 0.434 128 K N -0.885 119.564 120.400 0.082 0.000 2.209 128 K HA -0.160 4.159 4.320 -0.002 0.000 0.204 128 K C 0.657 177.338 176.600 0.134 0.000 1.048 128 K CA 1.462 57.840 56.287 0.152 0.000 0.940 128 K CB -0.158 32.457 32.500 0.192 0.000 0.729 128 K HN 0.664 nan 8.250 nan 0.000 0.451 129 H N -1.607 117.497 119.070 0.056 0.000 2.562 129 H HA 0.365 4.920 4.556 -0.002 0.000 0.249 129 H C -0.526 174.810 175.328 0.013 0.000 1.195 129 H CA -0.878 55.189 56.048 0.032 0.000 0.938 129 H CB 0.263 30.035 29.762 0.018 0.000 1.891 129 H HN -0.226 nan 8.280 nan 0.000 0.595 130 R N 0.750 121.210 120.500 -0.067 0.000 2.670 130 R HA 0.273 4.612 4.340 -0.002 0.000 0.289 130 R C -0.665 175.678 176.300 0.071 0.000 0.965 130 R CA -1.074 54.996 56.100 -0.050 0.000 0.899 130 R CB 1.195 31.355 30.300 -0.234 0.000 1.173 130 R HN 0.313 nan 8.270 nan 0.000 0.456 131 N N 3.312 122.117 118.700 0.175 0.000 2.400 131 N HA 0.059 4.797 4.740 -0.002 0.000 0.278 131 N C -0.269 175.349 175.510 0.181 0.000 1.247 131 N CA 0.098 53.252 53.050 0.173 0.000 0.970 131 N CB -0.203 38.386 38.487 0.169 0.000 1.312 131 N HN 0.511 nan 8.380 nan 0.000 0.488 132 I N 0.201 120.833 120.570 0.103 0.000 2.750 132 I HA 0.690 4.859 4.170 -0.002 0.000 0.308 132 I C -2.404 173.745 176.117 0.054 0.000 1.016 132 I CA -2.834 58.504 61.300 0.063 0.000 1.098 132 I CB 1.751 39.757 38.000 0.010 0.000 1.279 132 I HN 0.138 nan 8.210 nan 0.000 0.454 133 P HA -0.012 nan 4.420 nan 0.000 0.265 133 P C 0.305 177.632 177.300 0.045 0.000 1.187 133 P CA 0.262 63.394 63.100 0.054 0.000 0.766 133 P CB 0.609 32.351 31.700 0.069 0.000 0.820 134 E N 4.265 124.496 120.200 0.053 0.000 2.136 134 E HA -0.304 4.045 4.350 -0.002 0.000 0.202 134 E C 1.790 178.344 176.600 -0.076 0.000 1.019 134 E CA 2.474 58.898 56.400 0.041 0.000 0.819 134 E CB -0.878 28.890 29.700 0.113 0.000 0.739 134 E HN 0.465 nan 8.360 nan 0.000 0.458 135 A N 0.118 122.768 122.820 -0.284 0.000 1.972 135 A HA -0.190 4.129 4.320 -0.002 0.000 0.219 135 A C 1.985 179.502 177.584 -0.112 0.000 1.169 135 A CA 1.748 53.452 52.037 -0.556 0.000 0.635 135 A CB -0.578 18.037 19.000 -0.642 0.000 0.810 135 A HN 0.306 nan 8.150 nan 0.000 0.446 136 N N -0.676 118.040 118.700 0.026 0.000 2.250 136 N HA -0.087 4.652 4.740 -0.002 0.000 0.181 136 N C 1.770 177.330 175.510 0.083 0.000 1.017 136 N CA 1.318 54.448 53.050 0.134 0.000 0.866 136 N CB -0.418 38.201 38.487 0.219 0.000 0.985 136 N HN 0.498 nan 8.380 nan 0.000 0.429 137 R N 1.919 122.463 120.500 0.073 0.000 2.083 137 R HA -0.060 4.278 4.340 -0.002 0.000 0.237 137 R C 1.889 178.257 176.300 0.113 0.000 1.137 137 R CA 1.589 57.747 56.100 0.097 0.000 0.951 137 R CB -0.385 29.975 30.300 0.099 0.000 0.851 137 R HN 0.162 nan 8.270 nan 0.000 0.434 138 K N 0.234 120.691 120.400 0.096 0.000 2.173 138 K HA -0.153 4.165 4.320 -0.002 0.000 0.207 138 K C 1.147 177.827 176.600 0.133 0.000 1.046 138 K CA 2.007 58.367 56.287 0.121 0.000 0.929 138 K CB -0.206 32.372 32.500 0.131 0.000 0.720 138 K HN 0.569 nan 8.250 nan 0.000 0.453 139 I N -2.123 118.480 120.570 0.055 0.000 3.856 139 I HA 0.138 4.307 4.170 -0.002 0.000 0.330 139 I C 0.920 176.890 176.117 -0.246 0.000 1.546 139 I CA -0.469 60.773 61.300 -0.096 0.000 1.132 139 I CB 0.488 38.422 38.000 -0.109 0.000 1.157 139 I HN -0.093 nan 8.210 nan 0.000 0.440 140 L N 2.469 123.643 121.223 -0.081 0.000 2.083 140 L HA -0.193 4.146 4.340 -0.002 0.000 0.209 140 L C 2.904 179.542 176.870 -0.386 0.000 1.083 140 L CA 2.166 56.895 54.840 -0.184 0.000 0.752 140 L CB -0.904 41.196 42.059 0.069 0.000 0.899 140 L HN 0.612 nan 8.230 nan 0.000 0.433 141 H N -0.864 117.819 119.070 -0.645 0.000 2.387 141 H HA -0.161 4.393 4.556 -0.002 0.000 0.299 141 H C 1.832 176.870 175.328 -0.483 0.000 1.090 141 H CA 1.708 57.126 56.048 -1.050 0.000 1.332 141 H CB -0.519 28.200 29.762 -1.738 0.000 1.386 141 H HN 0.369 nan 8.280 nan 0.000 0.516 142 K N 0.419 120.215 120.400 -1.007 0.000 2.155 142 K HA 0.059 4.377 4.320 -0.002 0.000 0.203 142 K C 2.550 178.886 176.600 -0.439 0.000 1.052 142 K CA 1.047 56.941 56.287 -0.654 0.000 0.948 142 K CB 0.160 32.286 32.500 -0.625 0.000 0.728 142 K HN 0.230 nan 8.250 nan 0.000 0.448 143 I N 0.096 120.362 120.570 -0.506 0.000 2.179 143 I HA -0.304 3.865 4.170 -0.002 0.000 0.242 143 I C 1.902 177.749 176.117 -0.451 0.000 1.088 143 I CA 1.526 62.496 61.300 -0.550 0.000 1.357 143 I CB -0.326 37.296 38.000 -0.629 0.000 1.051 143 I HN 0.167 nan 8.210 nan 0.000 0.409 144 Y N 0.868 121.040 120.300 -0.213 0.000 2.145 144 Y HA -0.314 4.235 4.550 -0.002 0.000 0.286 144 Y C 2.744 178.578 175.900 -0.111 0.000 1.145 144 Y CA 1.418 59.452 58.100 -0.110 0.000 1.148 144 Y CB -0.300 38.196 38.460 0.061 0.000 0.981 144 Y HN 0.080 nan 8.280 nan 0.000 0.507 145 K N 0.831 121.245 120.400 0.025 0.000 2.044 145 K HA -0.237 4.082 4.320 -0.002 0.000 0.210 145 K C 2.152 178.726 176.600 -0.043 0.000 1.049 145 K CA 1.443 57.722 56.287 -0.013 0.000 0.927 145 K CB -0.371 32.095 32.500 -0.057 0.000 0.713 145 K HN 0.261 nan 8.250 nan 0.000 0.443 146 A N 0.597 123.356 122.820 -0.102 0.000 2.172 146 A HA -0.013 4.306 4.320 -0.002 0.000 0.216 146 A C 1.746 179.286 177.584 -0.074 0.000 1.154 146 A CA 0.899 52.891 52.037 -0.075 0.000 0.701 146 A CB -0.228 18.732 19.000 -0.067 0.000 0.789 146 A HN 0.369 nan 8.150 nan 0.000 0.465 147 L N -1.848 119.306 121.223 -0.114 0.000 2.693 147 L HA 0.266 4.605 4.340 -0.002 0.000 0.235 147 L C 1.504 178.368 176.870 -0.010 0.000 1.127 147 L CA 0.464 55.246 54.840 -0.096 0.000 0.914 147 L CB 0.172 42.134 42.059 -0.162 0.000 1.193 147 L HN 0.501 nan 8.230 nan 0.000 0.502 148 G N 1.069 109.873 108.800 0.006 0.000 2.147 148 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.244 148 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.244 148 G C -0.029 174.890 174.900 0.031 0.000 1.005 148 G CA 0.040 45.153 45.100 0.021 0.000 0.713 148 G HN 0.224 nan 8.290 nan 0.000 0.515 149 L N -0.096 121.157 121.223 0.052 0.000 2.334 149 L HA 0.560 4.898 4.340 -0.002 0.000 0.272 149 L C 0.547 177.445 176.870 0.047 0.000 1.020 149 L CA -1.045 53.818 54.840 0.038 0.000 0.812 149 L CB 1.317 43.405 42.059 0.047 0.000 1.264 149 L HN 0.074 nan 8.230 nan 0.000 0.439 150 E N 0.757 120.957 120.200 -0.001 0.000 2.283 150 E HA 0.037 4.385 4.350 -0.002 0.000 0.278 150 E C -0.902 175.703 176.600 0.008 0.000 1.027 150 E CA -0.418 56.003 56.400 0.035 0.000 0.843 150 E CB 1.535 31.243 29.700 0.014 0.000 1.062 150 E HN 0.346 nan 8.360 nan 0.000 0.401 151 W N 0.000 121.250 121.300 -0.083 0.000 2.388 151 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 151 W CA 0.000 57.293 57.345 -0.087 0.000 1.226 151 W CB 0.000 29.541 29.460 0.135 0.000 1.126 151 W HN 0.000 nan 8.180 nan 0.000 0.535