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 3eic_1_A DATA FIRST_RESID -1 DATA SEQUENCE AGLQRTLVLI KPDAFERSLV AEIMGRIEKK NFKIVSMKFW SKAPRNLIEQ DATA SEQUENCE HYKEHSEQSY FNDNCDFMVS GPIISIVYEG TDAISKIRRL QGNILTPGTI DATA SEQUENCE RGDLANDIRE NLIHASDSED SAVDEISIWF PET VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.597 177.584 0.021 0.000 1.274 -1 A CA 0.000 52.047 52.037 0.018 0.000 0.836 -1 A CB 0.000 19.008 19.000 0.014 0.000 0.831 0 G N -0.230 108.586 108.800 0.027 0.000 3.839 0 G HA2 0.490 4.447 3.960 -0.006 0.000 0.286 0 G HA3 0.490 4.447 3.960 -0.006 0.000 0.286 0 G C -0.210 174.720 174.900 0.050 0.000 1.005 0 G CA 0.001 45.122 45.100 0.035 0.000 0.824 0 G HN 0.363 nan 8.290 nan 0.000 0.489 1 L N 1.452 122.704 121.223 0.048 0.000 2.462 1 L HA 0.370 4.707 4.340 -0.006 0.000 0.272 1 L C 0.139 177.048 176.870 0.065 0.000 1.166 1 L CA 0.582 55.459 54.840 0.062 0.000 0.880 1 L CB 0.851 42.939 42.059 0.049 0.000 1.142 1 L HN 0.207 nan 8.230 nan 0.000 0.473 2 Q N 4.022 123.874 119.800 0.086 0.000 2.456 2 Q HA 0.583 4.920 4.340 -0.006 0.000 0.283 2 Q C -1.016 175.032 176.000 0.081 0.000 1.084 2 Q CA -1.038 54.809 55.803 0.073 0.000 0.801 2 Q CB 2.635 31.413 28.738 0.065 0.000 1.434 2 Q HN 0.501 nan 8.270 nan 0.000 0.419 3 R N 0.110 120.647 120.500 0.061 0.000 2.664 3 R HA 0.668 5.004 4.340 -0.006 0.000 0.286 3 R C -0.788 175.545 176.300 0.055 0.000 0.967 3 R CA -0.386 55.750 56.100 0.059 0.000 0.933 3 R CB 2.226 32.551 30.300 0.040 0.000 1.146 3 R HN 0.475 nan 8.270 nan 0.000 0.468 4 T N 1.476 116.068 114.554 0.063 0.000 2.883 4 T HA 0.491 4.838 4.350 -0.006 0.000 0.296 4 T C -1.655 173.116 174.700 0.118 0.000 1.117 4 T CA -0.681 61.460 62.100 0.069 0.000 1.006 4 T CB 1.358 70.229 68.868 0.004 0.000 1.191 4 T HN 0.365 nan 8.240 nan 0.000 0.508 5 L N 3.593 124.912 121.223 0.160 0.000 2.307 5 L HA 0.850 5.187 4.340 -0.006 0.000 0.284 5 L C -1.270 175.737 176.870 0.228 0.000 1.023 5 L CA -0.431 54.539 54.840 0.216 0.000 0.810 5 L CB 1.326 43.569 42.059 0.306 0.000 1.231 5 L HN 0.445 nan 8.230 nan 0.000 0.423 6 V N 6.225 126.255 119.914 0.195 0.000 2.540 6 V HA 0.441 4.557 4.120 -0.006 0.000 0.302 6 V C -0.275 175.854 176.094 0.059 0.000 1.035 6 V CA -0.544 61.866 62.300 0.184 0.000 0.873 6 V CB 1.870 33.861 31.823 0.279 0.000 0.992 6 V HN 0.587 nan 8.190 nan 0.000 0.428 7 L N 5.509 126.750 121.223 0.031 0.000 2.296 7 L HA 0.558 4.895 4.340 -0.006 0.000 0.286 7 L C -0.605 176.271 176.870 0.010 0.000 1.023 7 L CA -0.681 54.076 54.840 -0.139 0.000 0.812 7 L CB 1.620 43.461 42.059 -0.363 0.000 1.223 7 L HN 0.392 nan 8.230 nan 0.000 0.421 8 I N 3.363 123.957 120.570 0.040 0.000 2.352 8 I HA 0.240 4.406 4.170 -0.006 0.000 0.290 8 I C 0.442 176.648 176.117 0.149 0.000 1.036 8 I CA -0.335 61.026 61.300 0.100 0.000 1.336 8 I CB 0.830 38.891 38.000 0.101 0.000 1.407 8 I HN 0.589 nan 8.210 nan 0.000 0.497 9 K N 7.403 127.883 120.400 0.134 0.000 2.090 9 K HA 0.288 4.604 4.320 -0.006 0.000 0.250 9 K C -1.548 175.165 176.600 0.188 0.000 1.004 9 K CA -1.339 55.007 56.287 0.098 0.000 0.919 9 K CB 0.450 33.048 32.500 0.164 0.000 1.045 9 K HN 0.196 nan 8.250 nan 0.000 0.471 10 P HA -0.233 nan 4.420 nan 0.000 0.217 10 P C 0.525 177.983 177.300 0.264 0.000 1.148 10 P CA 1.406 64.541 63.100 0.060 0.000 0.828 10 P CB 0.048 31.575 31.700 -0.289 0.000 0.783 11 D N -0.382 120.229 120.400 0.351 0.000 2.263 11 D HA -0.126 4.510 4.640 -0.006 0.000 0.208 11 D C 1.683 178.102 176.300 0.199 0.000 0.971 11 D CA 1.367 55.564 54.000 0.328 0.000 0.867 11 D CB -0.932 40.081 40.800 0.356 0.000 0.929 11 D HN 0.132 nan 8.370 nan 0.000 0.492 12 A N 0.018 122.939 122.820 0.167 0.000 1.929 12 A HA 0.003 4.320 4.320 -0.006 0.000 0.216 12 A C 1.974 179.514 177.584 -0.072 0.000 1.176 12 A CA 0.715 52.752 52.037 0.001 0.000 0.628 12 A CB -0.903 18.030 19.000 -0.110 0.000 0.816 12 A HN 0.192 nan 8.150 nan 0.000 0.444 13 F N -0.174 119.822 119.950 0.078 0.000 2.163 13 F HA -0.039 4.493 4.527 0.008 0.000 0.297 13 F C 2.335 178.176 175.800 0.068 0.000 1.094 13 F CA 1.416 59.464 58.000 0.080 0.000 1.290 13 F CB -0.406 38.655 39.000 0.101 0.000 1.017 13 F HN 0.253 nan 8.300 nan 0.000 0.483 14 E N 1.005 121.360 120.200 0.260 0.000 2.058 14 E HA -0.192 4.154 4.350 -0.006 0.000 0.194 14 E C 1.824 178.489 176.600 0.109 0.000 0.997 14 E CA 1.599 58.099 56.400 0.166 0.000 0.801 14 E CB -0.138 29.657 29.700 0.159 0.000 0.746 14 E HN 0.256 nan 8.360 nan 0.000 0.450 15 R N -0.685 119.866 120.500 0.086 0.000 2.317 15 R HA 0.244 4.580 4.340 -0.006 0.000 0.208 15 R C -0.035 176.278 176.300 0.022 0.000 0.914 15 R CA 0.635 56.764 56.100 0.048 0.000 1.060 15 R CB 0.320 30.644 30.300 0.040 0.000 1.015 15 R HN -0.033 nan 8.270 nan 0.000 0.498 16 S N 0.512 116.222 115.700 0.017 0.000 3.749 16 S HA -0.117 4.350 4.470 -0.006 0.000 0.348 16 S C 0.376 174.949 174.600 -0.045 0.000 1.045 16 S CA 0.390 58.582 58.200 -0.013 0.000 1.051 16 S CB -1.269 61.935 63.200 0.007 0.000 0.898 16 S HN 0.390 nan 8.310 nan 0.000 0.472 17 L N -0.471 120.707 121.223 -0.075 0.000 2.857 17 L HA 0.180 4.516 4.340 -0.006 0.000 0.249 17 L C 1.823 178.622 176.870 -0.119 0.000 1.172 17 L CA -0.057 54.739 54.840 -0.074 0.000 0.980 17 L CB 0.212 42.245 42.059 -0.042 0.000 1.299 17 L HN 0.304 nan 8.230 nan 0.000 0.535 18 V N 0.586 120.376 119.914 -0.207 0.000 2.295 18 V HA -0.284 3.833 4.120 -0.006 0.000 0.246 18 V C 2.741 178.761 176.094 -0.124 0.000 1.049 18 V CA 2.147 64.287 62.300 -0.266 0.000 1.024 18 V CB -0.618 30.918 31.823 -0.478 0.000 0.648 18 V HN 0.545 nan 8.190 nan 0.000 0.447 19 A N 0.019 122.786 122.820 -0.088 0.000 1.898 19 A HA -0.245 4.071 4.320 -0.006 0.000 0.216 19 A C 2.185 179.755 177.584 -0.023 0.000 1.181 19 A CA 1.968 53.981 52.037 -0.039 0.000 0.620 19 A CB -0.536 18.446 19.000 -0.030 0.000 0.819 19 A HN 0.578 nan 8.150 nan 0.000 0.442 20 E N 0.457 120.638 120.200 -0.031 0.000 2.070 20 E HA -0.197 4.150 4.350 -0.006 0.000 0.197 20 E C 1.629 178.220 176.600 -0.015 0.000 1.004 20 E CA 1.879 58.266 56.400 -0.020 0.000 0.805 20 E CB -0.440 29.247 29.700 -0.023 0.000 0.744 20 E HN 0.643 nan 8.360 nan 0.000 0.451 21 I N -0.216 120.341 120.570 -0.022 0.000 2.163 21 I HA -0.276 3.891 4.170 -0.006 0.000 0.240 21 I C 2.590 178.711 176.117 0.007 0.000 1.081 21 I CA 1.385 62.678 61.300 -0.012 0.000 1.353 21 I CB -0.292 37.699 38.000 -0.015 0.000 1.054 21 I HN 0.189 nan 8.210 nan 0.000 0.407 22 M N 0.231 119.849 119.600 0.030 0.000 2.149 22 M HA -0.136 4.340 4.480 -0.006 0.000 0.261 22 M C 2.383 178.721 176.300 0.063 0.000 1.064 22 M CA 1.984 57.337 55.300 0.088 0.000 1.102 22 M CB -0.929 31.735 32.600 0.107 0.000 1.369 22 M HN 0.409 nan 8.290 nan 0.000 0.408 23 G N 0.260 109.079 108.800 0.032 0.000 2.422 23 G HA2 -0.201 3.755 3.960 -0.006 0.000 0.218 23 G HA3 -0.201 3.755 3.960 -0.006 0.000 0.218 23 G C 1.645 176.553 174.900 0.014 0.000 1.146 23 G CA 0.615 45.729 45.100 0.023 0.000 0.769 23 G HN 0.389 nan 8.290 nan 0.000 0.547 24 R N -0.238 120.263 120.500 0.002 0.000 2.096 24 R HA 0.042 4.379 4.340 -0.006 0.000 0.235 24 R C 2.537 178.833 176.300 -0.006 0.000 1.127 24 R CA 1.121 57.218 56.100 -0.005 0.000 0.968 24 R CB -0.318 29.974 30.300 -0.013 0.000 0.861 24 R HN 0.407 nan 8.270 nan 0.000 0.440 25 I N 0.126 120.672 120.570 -0.040 0.000 2.286 25 I HA -0.205 3.962 4.170 -0.006 0.000 0.245 25 I C 2.481 178.609 176.117 0.019 0.000 1.104 25 I CA 1.053 62.296 61.300 -0.095 0.000 1.397 25 I CB -0.267 37.473 38.000 -0.434 0.000 1.072 25 I HN 0.226 nan 8.210 nan 0.000 0.417 26 E N 1.472 121.697 120.200 0.042 0.000 2.070 26 E HA -0.253 4.094 4.350 -0.006 0.000 0.197 26 E C 1.994 178.612 176.600 0.030 0.000 1.004 26 E CA 1.318 57.762 56.400 0.073 0.000 0.805 26 E CB 0.171 29.918 29.700 0.078 0.000 0.744 26 E HN 0.212 nan 8.360 nan 0.000 0.451 27 K N 0.455 120.865 120.400 0.016 0.000 2.360 27 K HA -0.119 4.198 4.320 -0.006 0.000 0.201 27 K C 1.715 178.300 176.600 -0.025 0.000 1.046 27 K CA 0.724 57.008 56.287 -0.005 0.000 0.945 27 K CB -0.064 32.435 32.500 -0.002 0.000 0.750 27 K HN 0.083 nan 8.250 nan 0.000 0.464 28 K N 0.845 121.239 120.400 -0.010 0.000 2.458 28 K HA 0.020 4.336 4.320 -0.006 0.000 0.194 28 K C -0.101 176.316 176.600 -0.306 0.000 1.024 28 K CA 0.044 56.293 56.287 -0.063 0.000 1.108 28 K CB -0.078 32.481 32.500 0.099 0.000 0.846 28 K HN 0.174 nan 8.250 nan 0.000 0.518 29 N N -0.479 118.084 118.700 -0.228 0.000 2.869 29 N HA -0.170 4.567 4.740 -0.006 0.000 0.249 29 N C -1.150 174.105 175.510 -0.424 0.000 1.104 29 N CA -0.108 52.770 53.050 -0.286 0.000 0.760 29 N CB -0.905 37.408 38.487 -0.290 0.000 1.108 29 N HN 0.021 nan 8.380 nan 0.000 0.555 30 F N 1.163 121.100 119.950 -0.022 0.000 2.379 30 F HA 0.459 4.980 4.527 -0.010 0.000 0.332 30 F C 0.865 176.746 175.800 0.134 0.000 1.096 30 F CA -0.144 57.865 58.000 0.016 0.000 1.105 30 F CB 0.953 39.886 39.000 -0.112 0.000 1.189 30 F HN -0.253 nan 8.300 nan 0.000 0.515 31 K N 3.497 124.133 120.400 0.393 0.000 2.270 31 K HA 0.471 4.788 4.320 -0.006 0.000 0.255 31 K C -0.655 176.101 176.600 0.259 0.000 0.936 31 K CA -0.636 55.813 56.287 0.269 0.000 0.809 31 K CB 2.512 35.092 32.500 0.134 0.000 1.131 31 K HN 0.549 nan 8.250 nan 0.000 0.427 32 I N 2.152 122.784 120.570 0.103 0.000 2.618 32 I HA -0.088 4.078 4.170 -0.006 0.000 0.284 32 I C 1.377 177.432 176.117 -0.103 0.000 1.146 32 I CA 0.010 61.219 61.300 -0.152 0.000 1.425 32 I CB 0.586 38.488 38.000 -0.163 0.000 1.383 32 I HN 0.314 nan 8.210 nan 0.000 0.562 33 V N 4.168 123.980 119.914 -0.171 0.000 3.048 33 V HA 0.126 4.242 4.120 -0.006 0.000 0.241 33 V C 0.438 176.411 176.094 -0.201 0.000 1.129 33 V CA 0.899 63.114 62.300 -0.141 0.000 1.128 33 V CB 0.711 32.465 31.823 -0.115 0.000 0.849 33 V HN 0.808 nan 8.190 nan 0.000 0.475 34 S N -0.043 115.459 115.700 -0.331 0.000 2.556 34 S HA 0.768 5.235 4.470 -0.006 0.000 0.271 34 S C -0.833 173.596 174.600 -0.285 0.000 1.135 34 S CA -0.388 57.587 58.200 -0.376 0.000 0.858 34 S CB 2.688 65.386 63.200 -0.837 0.000 1.114 34 S HN 0.258 nan 8.310 nan 0.000 0.468 35 M N 1.851 121.477 119.600 0.043 0.000 2.413 35 M HA 0.535 5.011 4.480 -0.006 0.000 0.287 35 M C -2.425 174.061 176.300 0.311 0.000 1.186 35 M CA -0.306 55.120 55.300 0.210 0.000 0.927 35 M CB 1.860 34.489 32.600 0.048 0.000 1.715 35 M HN 0.656 nan 8.290 nan 0.000 0.478 36 K N 2.811 123.386 120.400 0.291 0.000 2.422 36 K HA 0.521 4.838 4.320 -0.006 0.000 0.251 36 K C -1.927 174.657 176.600 -0.025 0.000 0.933 36 K CA -0.583 55.698 56.287 -0.009 0.000 0.798 36 K CB 2.718 35.023 32.500 -0.325 0.000 1.238 36 K HN 0.567 nan 8.250 nan 0.000 0.428 37 F N 2.520 122.311 119.950 -0.266 0.000 2.415 37 F HA 0.445 4.968 4.527 -0.007 0.000 0.348 37 F C -1.421 174.165 175.800 -0.357 0.000 1.119 37 F CA -0.667 57.233 58.000 -0.168 0.000 1.069 37 F CB 0.648 39.606 39.000 -0.070 0.000 1.124 37 F HN 0.447 nan 8.300 nan 0.000 0.472 38 W N 5.518 126.322 121.300 -0.826 0.000 2.318 38 W HA 0.341 4.996 4.660 -0.009 0.000 0.315 38 W C 1.070 176.953 176.519 -1.061 0.000 1.033 38 W CA -0.624 56.307 57.345 -0.689 0.000 1.275 38 W CB 1.427 30.672 29.460 -0.359 0.000 1.250 38 W HN 0.632 nan 8.180 nan 0.000 0.421 39 S N 1.140 116.442 115.700 -0.663 0.000 2.399 39 S HA -0.102 4.365 4.470 -0.006 0.000 0.231 39 S C 0.561 174.991 174.600 -0.284 0.000 1.022 39 S CA 0.867 58.787 58.200 -0.467 0.000 0.983 39 S CB 0.171 63.300 63.200 -0.118 0.000 0.803 39 S HN 0.490 nan 8.310 nan 0.000 0.480 40 K N 0.302 120.605 120.400 -0.161 0.000 2.565 40 K HA 0.586 4.903 4.320 -0.006 0.000 0.251 40 K C -1.711 174.870 176.600 -0.031 0.000 0.956 40 K CA -0.464 55.755 56.287 -0.114 0.000 0.809 40 K CB 1.960 34.410 32.500 -0.082 0.000 1.267 40 K HN 0.203 nan 8.250 nan 0.000 0.438 41 A N 4.417 127.178 122.820 -0.097 0.000 2.327 41 A HA 0.535 4.852 4.320 -0.006 0.000 0.283 41 A C -2.431 175.059 177.584 -0.155 0.000 1.127 41 A CA -1.463 50.475 52.037 -0.164 0.000 0.810 41 A CB 0.078 18.894 19.000 -0.307 0.000 1.066 41 A HN 0.436 nan 8.150 nan 0.000 0.492 42 P HA 0.077 nan 4.420 nan 0.000 0.263 42 P C 0.798 177.991 177.300 -0.178 0.000 1.195 42 P CA -0.047 62.965 63.100 -0.146 0.000 0.762 42 P CB 0.476 32.085 31.700 -0.152 0.000 0.799 43 R N 4.726 125.154 120.500 -0.121 0.000 2.139 43 R HA -0.251 4.086 4.340 -0.006 0.000 0.243 43 R C 1.912 178.148 176.300 -0.105 0.000 1.145 43 R CA 1.729 57.766 56.100 -0.105 0.000 0.976 43 R CB -0.423 29.834 30.300 -0.072 0.000 0.866 43 R HN 0.531 nan 8.270 nan 0.000 0.449 44 N N 0.439 119.073 118.700 -0.110 0.000 2.061 44 N HA -0.224 4.513 4.740 -0.006 0.000 0.193 44 N C 1.628 177.032 175.510 -0.177 0.000 1.030 44 N CA 1.615 54.600 53.050 -0.109 0.000 0.856 44 N CB -0.051 38.373 38.487 -0.105 0.000 1.023 44 N HN 0.160 nan 8.380 nan 0.000 0.424 45 L N 1.486 122.523 121.223 -0.310 0.000 2.046 45 L HA -0.114 4.223 4.340 -0.006 0.000 0.208 45 L C 2.424 179.036 176.870 -0.430 0.000 1.077 45 L CA 0.962 55.473 54.840 -0.550 0.000 0.747 45 L CB -0.696 40.793 42.059 -0.950 0.000 0.896 45 L HN 0.282 nan 8.230 nan 0.000 0.432 46 I N -0.514 119.914 120.570 -0.236 0.000 2.163 46 I HA -0.271 3.896 4.170 -0.006 0.000 0.243 46 I C 2.420 178.595 176.117 0.097 0.000 1.085 46 I CA 1.398 62.688 61.300 -0.017 0.000 1.347 46 I CB -1.180 36.817 38.000 -0.006 0.000 1.044 46 I HN 0.418 nan 8.210 nan 0.000 0.408 47 E N 0.324 120.560 120.200 0.060 0.000 2.106 47 E HA -0.212 4.135 4.350 -0.006 0.000 0.192 47 E C 2.228 178.961 176.600 0.222 0.000 0.984 47 E CA 0.832 57.370 56.400 0.231 0.000 0.806 47 E CB -0.059 29.770 29.700 0.216 0.000 0.750 47 E HN 0.566 nan 8.360 nan 0.000 0.458 48 Q N -0.162 119.667 119.800 0.047 0.000 2.020 48 Q HA -0.231 4.106 4.340 -0.006 0.000 0.202 48 Q C 2.176 178.173 176.000 -0.005 0.000 0.982 48 Q CA 1.702 57.497 55.803 -0.014 0.000 0.838 48 Q CB -0.322 28.335 28.738 -0.134 0.000 0.899 48 Q HN 0.401 nan 8.270 nan 0.000 0.423 49 H N -0.493 118.487 119.070 -0.151 0.000 2.353 49 H HA -0.179 4.374 4.556 -0.005 0.000 0.298 49 H C 0.597 175.806 175.328 -0.200 0.000 1.103 49 H CA 1.772 57.696 56.048 -0.207 0.000 1.293 49 H CB -0.037 29.584 29.762 -0.235 0.000 1.372 49 H HN 0.257 nan 8.280 nan 0.000 0.501 50 Y N 0.861 121.306 120.300 0.241 0.000 2.583 50 Y HA 0.080 4.625 4.550 -0.007 0.000 0.294 50 Y C 1.883 178.063 175.900 0.468 0.000 1.170 50 Y CA -0.226 58.089 58.100 0.358 0.000 1.265 50 Y CB 0.189 38.840 38.460 0.318 0.000 1.119 50 Y HN 0.340 nan 8.280 nan 0.000 0.522 51 K N 0.314 120.917 120.400 0.339 0.000 2.113 51 K HA -0.250 4.067 4.320 -0.006 0.000 0.208 51 K C 0.956 177.604 176.600 0.080 0.000 1.047 51 K CA 2.149 58.539 56.287 0.172 0.000 0.928 51 K CB -0.279 32.257 32.500 0.061 0.000 0.716 51 K HN 0.385 nan 8.250 nan 0.000 0.446 52 E N 0.191 120.450 120.200 0.099 0.000 2.401 52 E HA -0.139 4.208 4.350 -0.006 0.000 0.199 52 E C 1.239 177.751 176.600 -0.147 0.000 1.023 52 E CA 0.747 57.117 56.400 -0.049 0.000 0.859 52 E CB -0.064 29.581 29.700 -0.091 0.000 0.780 52 E HN 0.545 nan 8.360 nan 0.000 0.523 53 H N -0.931 118.208 119.070 0.115 0.000 2.586 53 H HA 0.123 4.676 4.556 -0.005 0.000 0.273 53 H C 1.970 177.160 175.328 -0.232 0.000 0.997 53 H CA 0.681 56.792 56.048 0.105 0.000 1.177 53 H CB 0.604 30.619 29.762 0.422 0.000 1.471 53 H HN 0.153 nan 8.280 nan 0.000 0.538 54 S N 0.855 116.253 115.700 -0.504 0.000 2.440 54 S HA -0.167 4.300 4.470 -0.006 0.000 0.240 54 S C 1.438 175.599 174.600 -0.731 0.000 1.014 54 S CA 1.252 58.686 58.200 -1.276 0.000 0.980 54 S CB -0.044 62.653 63.200 -0.839 0.000 0.775 54 S HN 0.230 nan 8.310 nan 0.000 0.499 55 E N 0.850 120.824 120.200 -0.377 0.000 2.465 55 E HA 0.243 4.589 4.350 -0.006 0.000 0.195 55 E C 0.028 176.515 176.600 -0.187 0.000 1.028 55 E CA -0.053 56.206 56.400 -0.235 0.000 0.899 55 E CB 0.240 29.841 29.700 -0.164 0.000 1.032 55 E HN 0.530 nan 8.360 nan 0.000 0.468 56 Q N -0.609 119.044 119.800 -0.245 0.000 2.226 56 Q HA 0.226 4.563 4.340 -0.006 0.000 0.256 56 Q C 1.194 177.029 176.000 -0.275 0.000 0.962 56 Q CA -0.088 55.523 55.803 -0.320 0.000 0.887 56 Q CB 1.619 29.941 28.738 -0.694 0.000 1.282 56 Q HN 0.144 nan 8.270 nan 0.000 0.449 57 S N 0.718 116.314 115.700 -0.174 0.000 2.370 57 S HA -0.243 4.223 4.470 -0.006 0.000 0.226 57 S C 1.695 176.290 174.600 -0.009 0.000 1.033 57 S CA 2.010 60.183 58.200 -0.045 0.000 1.011 57 S CB -0.726 62.492 63.200 0.031 0.000 0.852 57 S HN 0.724 nan 8.310 nan 0.000 0.457 58 Y N -0.136 120.215 120.300 0.085 0.000 2.561 58 Y HA 0.352 4.900 4.550 -0.004 0.000 0.291 58 Y C 1.822 177.754 175.900 0.054 0.000 1.141 58 Y CA -0.821 57.305 58.100 0.045 0.000 1.303 58 Y CB -0.986 37.478 38.460 0.006 0.000 1.015 58 Y HN 0.195 nan 8.280 nan 0.000 0.547 59 F N 2.366 122.167 119.950 -0.247 0.000 2.087 59 F HA -0.317 4.207 4.527 -0.005 0.000 0.299 59 F C 1.903 177.703 175.800 0.000 0.000 1.100 59 F CA 2.296 60.231 58.000 -0.108 0.000 1.226 59 F CB -0.268 38.651 39.000 -0.134 0.000 0.983 59 F HN 0.091 nan 8.300 nan 0.000 0.479 60 N N 0.261 118.963 118.700 0.003 0.000 2.207 60 N HA -0.151 4.586 4.740 -0.006 0.000 0.182 60 N C 1.410 176.874 175.510 -0.076 0.000 1.020 60 N CA 1.425 54.428 53.050 -0.078 0.000 0.858 60 N CB -0.616 37.900 38.487 0.049 0.000 0.991 60 N HN 0.391 nan 8.380 nan 0.000 0.427 61 D N 0.857 121.252 120.400 -0.008 0.000 2.182 61 D HA -0.146 4.490 4.640 -0.006 0.000 0.201 61 D C 1.528 177.838 176.300 0.015 0.000 0.986 61 D CA 0.695 54.702 54.000 0.012 0.000 0.847 61 D CB -0.240 40.579 40.800 0.033 0.000 0.942 61 D HN 0.415 nan 8.370 nan 0.000 0.467 62 N N 0.338 119.023 118.700 -0.024 0.000 2.173 62 N HA -0.110 4.626 4.740 -0.006 0.000 0.184 62 N C 1.855 177.334 175.510 -0.053 0.000 1.025 62 N CA 0.761 53.798 53.050 -0.022 0.000 0.852 62 N CB 0.053 38.462 38.487 -0.129 0.000 0.998 62 N HN 0.084 nan 8.380 nan 0.000 0.427 63 C N 1.151 120.318 119.300 -0.221 0.000 2.401 63 C HA -0.103 4.354 4.460 -0.006 0.000 0.276 63 C C 2.230 177.156 174.990 -0.106 0.000 1.233 63 C CA 0.482 59.377 59.018 -0.206 0.000 1.753 63 C CB -1.162 26.365 27.740 -0.355 0.000 2.029 63 C HN 0.516 nan 8.230 nan 0.000 0.478 64 D N -0.021 120.341 120.400 -0.062 0.000 2.092 64 D HA -0.154 4.482 4.640 -0.006 0.000 0.193 64 D C 1.752 178.067 176.300 0.026 0.000 0.994 64 D CA 1.293 55.285 54.000 -0.014 0.000 0.828 64 D CB -0.624 40.185 40.800 0.016 0.000 0.963 64 D HN 0.592 nan 8.370 nan 0.000 0.450 65 F N 0.701 120.611 119.950 -0.067 0.000 2.126 65 F HA -0.216 4.305 4.527 -0.009 0.000 0.299 65 F C 2.102 177.876 175.800 -0.043 0.000 1.096 65 F CA 1.175 59.145 58.000 -0.049 0.000 1.255 65 F CB -0.072 38.897 39.000 -0.053 0.000 0.997 65 F HN -0.169 nan 8.300 nan 0.000 0.479 66 M N 0.834 120.216 119.600 -0.363 0.000 2.446 66 M HA -0.053 4.423 4.480 -0.006 0.000 0.263 66 M C 1.831 177.945 176.300 -0.311 0.000 1.066 66 M CA 1.202 56.248 55.300 -0.424 0.000 1.087 66 M CB -1.267 31.243 32.600 -0.150 0.000 1.406 66 M HN 0.327 nan 8.290 nan 0.000 0.459 67 V N -2.615 117.168 119.914 -0.219 0.000 3.483 67 V HA 0.186 4.303 4.120 -0.006 0.000 0.301 67 V C 1.515 177.522 176.094 -0.145 0.000 1.389 67 V CA 0.640 62.840 62.300 -0.168 0.000 1.101 67 V CB -0.848 30.905 31.823 -0.117 0.000 0.971 67 V HN 0.407 nan 8.190 nan 0.000 0.434 68 S N -0.335 115.268 115.700 -0.162 0.000 2.603 68 S HA 0.607 5.073 4.470 -0.006 0.000 0.220 68 S C 0.865 175.412 174.600 -0.088 0.000 0.967 68 S CA 0.495 58.644 58.200 -0.085 0.000 0.920 68 S CB -0.038 63.157 63.200 -0.008 0.000 0.773 68 S HN 1.384 nan 8.310 nan 0.000 0.529 69 G N 0.489 109.196 108.800 -0.154 0.000 2.340 69 G HA2 0.489 4.446 3.960 -0.006 0.000 0.299 69 G HA3 0.489 4.446 3.960 -0.006 0.000 0.299 69 G C -3.600 171.131 174.900 -0.282 0.000 1.291 69 G CA -1.025 43.981 45.100 -0.157 0.000 0.841 69 G HN 0.088 nan 8.290 nan 0.000 0.500 70 P HA 0.527 nan 4.420 nan 0.000 0.272 70 P C -0.369 176.523 177.300 -0.681 0.000 1.230 70 P CA -0.147 62.498 63.100 -0.759 0.000 0.788 70 P CB 0.788 31.785 31.700 -1.172 0.000 0.949 71 I N -2.183 118.082 120.570 -0.509 0.000 2.865 71 I HA 0.614 4.781 4.170 -0.006 0.000 0.302 71 I C -1.340 174.819 176.117 0.069 0.000 1.140 71 I CA -1.016 60.202 61.300 -0.137 0.000 1.021 71 I CB 2.119 39.985 38.000 -0.223 0.000 1.233 71 I HN 0.082 nan 8.210 nan 0.000 0.427 72 I N 3.806 124.545 120.570 0.282 0.000 2.433 72 I HA 0.488 4.655 4.170 -0.006 0.000 0.292 72 I C -0.251 175.915 176.117 0.082 0.000 1.001 72 I CA -0.518 60.963 61.300 0.301 0.000 1.119 72 I CB 2.202 40.447 38.000 0.408 0.000 1.289 72 I HN 0.811 nan 8.210 nan 0.000 0.438 73 S N 7.095 122.851 115.700 0.093 0.000 2.454 73 S HA 0.821 5.288 4.470 -0.006 0.000 0.306 73 S C -0.774 173.979 174.600 0.255 0.000 1.100 73 S CA -0.646 57.522 58.200 -0.053 0.000 1.087 73 S CB 1.339 64.333 63.200 -0.343 0.000 1.019 73 S HN 0.467 nan 8.310 nan 0.000 0.480 74 I N 2.277 122.938 120.570 0.151 0.000 2.582 74 I HA 0.403 4.569 4.170 -0.006 0.000 0.292 74 I C -1.023 175.029 176.117 -0.108 0.000 1.066 74 I CA -1.239 60.042 61.300 -0.031 0.000 1.053 74 I CB 2.397 40.218 38.000 -0.298 0.000 1.241 74 I HN 0.398 nan 8.210 nan 0.000 0.421 75 V N 5.983 125.702 119.914 -0.325 0.000 2.383 75 V HA 0.339 4.455 4.120 -0.006 0.000 0.275 75 V C -0.717 175.212 176.094 -0.276 0.000 1.036 75 V CA -0.382 61.759 62.300 -0.265 0.000 0.889 75 V CB 0.797 32.387 31.823 -0.388 0.000 0.985 75 V HN 0.444 nan 8.190 nan 0.000 0.459 76 Y N 2.753 123.030 120.300 -0.039 0.000 2.457 76 Y HA 0.588 5.134 4.550 -0.007 0.000 0.333 76 Y C 0.361 176.274 175.900 0.021 0.000 1.119 76 Y CA -0.489 57.607 58.100 -0.007 0.000 1.143 76 Y CB 1.877 40.310 38.460 -0.044 0.000 1.230 76 Y HN 0.595 nan 8.280 nan 0.000 0.469 77 E N 1.077 121.456 120.200 0.298 0.000 2.272 77 E HA 0.691 5.037 4.350 -0.006 0.000 0.269 77 E C -0.881 175.936 176.600 0.361 0.000 0.877 77 E CA -0.595 55.946 56.400 0.234 0.000 0.755 77 E CB 1.952 31.730 29.700 0.130 0.000 1.192 77 E HN 0.867 nan 8.360 nan 0.000 0.422 78 G N 1.267 110.278 108.800 0.352 0.000 2.322 78 G HA2 0.130 4.087 3.960 -0.006 0.000 0.295 78 G HA3 0.130 4.087 3.960 -0.006 0.000 0.295 78 G C -1.098 173.971 174.900 0.282 0.000 1.369 78 G CA -0.766 44.523 45.100 0.315 0.000 0.821 78 G HN 0.379 nan 8.290 nan 0.000 0.536 79 T N 0.919 115.567 114.554 0.157 0.000 2.853 79 T HA 0.367 4.714 4.350 -0.006 0.000 0.298 79 T C 0.589 175.416 174.700 0.211 0.000 0.978 79 T CA 1.583 63.757 62.100 0.124 0.000 1.152 79 T CB 0.790 69.683 68.868 0.041 0.000 0.914 79 T HN 1.071 nan 8.240 nan 0.000 0.539 80 D N 1.439 121.929 120.400 0.149 0.000 2.870 80 D HA -0.246 4.391 4.640 -0.006 0.000 0.228 80 D C 1.235 177.616 176.300 0.135 0.000 1.147 80 D CA 0.851 54.925 54.000 0.124 0.000 0.757 80 D CB -1.077 39.789 40.800 0.109 0.000 1.091 80 D HN 0.694 nan 8.370 nan 0.000 0.429 81 A N -0.280 122.628 122.820 0.145 0.000 1.917 81 A HA -0.165 4.151 4.320 -0.006 0.000 0.219 81 A C 2.406 179.861 177.584 -0.215 0.000 1.182 81 A CA 1.666 53.652 52.037 -0.086 0.000 0.633 81 A CB -0.475 18.510 19.000 -0.025 0.000 0.819 81 A HN 0.542 nan 8.150 nan 0.000 0.448 82 I N -0.518 120.006 120.570 -0.077 0.000 2.142 82 I HA -0.241 3.926 4.170 -0.006 0.000 0.240 82 I C 2.922 178.990 176.117 -0.081 0.000 1.078 82 I CA 1.761 63.019 61.300 -0.070 0.000 1.343 82 I CB -0.308 37.684 38.000 -0.014 0.000 1.046 82 I HN 0.471 nan 8.210 nan 0.000 0.405 83 S N 0.675 116.350 115.700 -0.042 0.000 2.387 83 S HA -0.131 4.336 4.470 -0.006 0.000 0.226 83 S C 2.105 176.681 174.600 -0.041 0.000 1.026 83 S CA 0.920 59.103 58.200 -0.029 0.000 0.972 83 S CB -0.085 63.115 63.200 0.001 0.000 0.814 83 S HN 0.229 nan 8.310 nan 0.000 0.477 84 K N 1.071 121.450 120.400 -0.034 0.000 2.057 84 K HA 0.093 4.409 4.320 -0.006 0.000 0.206 84 K C 2.115 178.640 176.600 -0.125 0.000 1.050 84 K CA 1.284 57.569 56.287 -0.003 0.000 0.935 84 K CB -0.640 31.987 32.500 0.212 0.000 0.715 84 K HN 0.494 nan 8.250 nan 0.000 0.439 85 I N 0.839 121.207 120.570 -0.337 0.000 2.394 85 I HA -0.199 3.968 4.170 -0.006 0.000 0.251 85 I C 2.669 178.667 176.117 -0.197 0.000 1.136 85 I CA 0.679 61.758 61.300 -0.368 0.000 1.425 85 I CB -0.172 37.500 38.000 -0.547 0.000 1.079 85 I HN 0.119 nan 8.210 nan 0.000 0.425 86 R N 1.226 121.636 120.500 -0.149 0.000 2.081 86 R HA -0.118 4.219 4.340 -0.006 0.000 0.235 86 R C 2.383 178.641 176.300 -0.069 0.000 1.131 86 R CA 1.458 57.498 56.100 -0.102 0.000 0.960 86 R CB -0.260 29.994 30.300 -0.076 0.000 0.856 86 R HN 0.356 nan 8.270 nan 0.000 0.436 87 R N 0.057 120.525 120.500 -0.053 0.000 2.081 87 R HA -0.112 4.225 4.340 -0.006 0.000 0.235 87 R C 2.250 178.531 176.300 -0.030 0.000 1.131 87 R CA 0.934 57.016 56.100 -0.029 0.000 0.960 87 R CB -0.371 29.922 30.300 -0.011 0.000 0.856 87 R HN 0.052 nan 8.270 nan 0.000 0.436 88 L N 1.507 122.704 121.223 -0.044 0.000 2.042 88 L HA -0.243 4.094 4.340 -0.006 0.000 0.210 88 L C 2.573 179.417 176.870 -0.044 0.000 1.076 88 L CA 1.782 56.597 54.840 -0.042 0.000 0.749 88 L CB -1.026 40.995 42.059 -0.064 0.000 0.893 88 L HN 0.290 nan 8.230 nan 0.000 0.432 89 Q N -0.705 119.060 119.800 -0.058 0.000 2.050 89 Q HA -0.067 4.270 4.340 -0.006 0.000 0.202 89 Q C 1.359 177.343 176.000 -0.027 0.000 0.980 89 Q CA 1.307 57.084 55.803 -0.044 0.000 0.840 89 Q CB -0.144 28.559 28.738 -0.058 0.000 0.898 89 Q HN 0.525 nan 8.270 nan 0.000 0.424 90 G N 1.304 110.087 108.800 -0.027 0.000 2.574 90 G HA2 -0.391 3.566 3.960 -0.006 0.000 0.282 90 G HA3 -0.391 3.566 3.960 -0.006 0.000 0.282 90 G C -0.287 174.606 174.900 -0.012 0.000 1.257 90 G CA 0.399 45.489 45.100 -0.017 0.000 0.956 90 G HN 0.841 nan 8.290 nan 0.000 0.560 91 N N -1.697 116.997 118.700 -0.010 0.000 2.732 91 N HA 0.535 5.271 4.740 -0.006 0.000 0.259 91 N C 1.018 176.521 175.510 -0.012 0.000 1.402 91 N CA -0.268 52.776 53.050 -0.010 0.000 0.829 91 N CB 0.595 39.077 38.487 -0.008 0.000 1.495 91 N HN 1.365 nan 8.380 nan 0.000 0.511 92 I N -2.377 118.183 120.570 -0.016 0.000 3.083 92 I HA 0.070 4.237 4.170 -0.006 0.000 0.273 92 I C 0.206 176.314 176.117 -0.015 0.000 1.297 92 I CA 0.928 62.217 61.300 -0.018 0.000 1.452 92 I CB -0.356 37.628 38.000 -0.026 0.000 1.078 92 I HN 0.398 nan 8.210 nan 0.000 0.484 93 L N 0.667 121.882 121.223 -0.013 0.000 2.590 93 L HA 0.210 4.547 4.340 -0.006 0.000 0.227 93 L C 0.205 177.070 176.870 -0.008 0.000 1.099 93 L CA 0.206 55.040 54.840 -0.010 0.000 0.872 93 L CB 0.123 42.177 42.059 -0.009 0.000 1.088 93 L HN 0.171 nan 8.230 nan 0.000 0.479 94 T N 0.984 115.533 114.554 -0.008 0.000 2.947 94 T HA 0.343 4.690 4.350 -0.006 0.000 0.337 94 T C -2.487 172.209 174.700 -0.007 0.000 1.139 94 T CA -1.440 60.657 62.100 -0.006 0.000 0.992 94 T CB 1.111 69.975 68.868 -0.006 0.000 1.043 94 T HN -0.198 nan 8.240 nan 0.000 0.498 95 P HA 0.350 nan 4.420 nan 0.000 0.269 95 P C 1.198 178.495 177.300 -0.005 0.000 1.209 95 P CA 0.748 63.845 63.100 -0.006 0.000 0.776 95 P CB 0.538 32.234 31.700 -0.005 0.000 0.876 96 G N 0.588 109.385 108.800 -0.005 0.000 2.284 96 G HA2 -0.197 3.760 3.960 -0.006 0.000 0.216 96 G HA3 -0.197 3.760 3.960 -0.006 0.000 0.216 96 G C 0.383 175.280 174.900 -0.006 0.000 1.009 96 G CA 0.298 45.396 45.100 -0.005 0.000 0.625 96 G HN 0.843 nan 8.290 nan 0.000 0.501 97 T N -0.906 113.643 114.554 -0.007 0.000 2.897 97 T HA 0.740 5.086 4.350 -0.006 0.000 0.278 97 T C 1.725 176.419 174.700 -0.011 0.000 0.981 97 T CA -0.116 61.978 62.100 -0.010 0.000 0.973 97 T CB 1.614 70.475 68.868 -0.012 0.000 1.092 97 T HN 0.228 nan 8.240 nan 0.000 0.543 98 I N 0.367 120.929 120.570 -0.014 0.000 2.142 98 I HA -0.141 4.026 4.170 -0.006 0.000 0.240 98 I C 3.130 179.242 176.117 -0.007 0.000 1.078 98 I CA 1.339 62.632 61.300 -0.012 0.000 1.343 98 I CB -0.352 37.639 38.000 -0.015 0.000 1.046 98 I HN 0.651 nan 8.210 nan 0.000 0.405 99 R N 0.620 121.116 120.500 -0.007 0.000 2.092 99 R HA -0.088 4.249 4.340 -0.006 0.000 0.231 99 R C 2.424 178.719 176.300 -0.009 0.000 1.119 99 R CA 1.304 57.400 56.100 -0.005 0.000 0.970 99 R CB -0.674 29.623 30.300 -0.005 0.000 0.864 99 R HN 0.476 nan 8.270 nan 0.000 0.440 100 G N 1.079 109.874 108.800 -0.009 0.000 2.418 100 G HA2 -0.251 3.705 3.960 -0.006 0.000 0.217 100 G HA3 -0.251 3.705 3.960 -0.006 0.000 0.217 100 G C 0.846 175.741 174.900 -0.008 0.000 1.158 100 G CA 1.010 46.104 45.100 -0.009 0.000 0.771 100 G HN 0.221 nan 8.290 nan 0.000 0.545 101 D N -0.259 120.136 120.400 -0.008 0.000 2.271 101 D HA 0.094 4.731 4.640 -0.006 0.000 0.206 101 D C 2.334 178.629 176.300 -0.007 0.000 0.967 101 D CA 0.516 54.511 54.000 -0.007 0.000 0.867 101 D CB 0.277 41.073 40.800 -0.007 0.000 0.960 101 D HN 0.377 nan 8.370 nan 0.000 0.509 102 L N -0.965 120.254 121.223 -0.006 0.000 2.840 102 L HA 0.421 4.757 4.340 -0.006 0.000 0.249 102 L C 0.626 177.493 176.870 -0.004 0.000 1.119 102 L CA -0.166 54.671 54.840 -0.005 0.000 0.930 102 L CB 0.630 42.687 42.059 -0.004 0.000 1.295 102 L HN -0.187 nan 8.230 nan 0.000 0.534 103 A N 0.211 123.027 122.820 -0.007 0.000 2.355 103 A HA 0.636 4.953 4.320 -0.006 0.000 0.324 103 A C -0.231 177.340 177.584 -0.022 0.000 1.117 103 A CA -0.225 51.804 52.037 -0.013 0.000 0.785 103 A CB 1.166 20.160 19.000 -0.010 0.000 1.254 103 A HN 0.089 nan 8.150 nan 0.000 0.453 104 N N -0.005 118.676 118.700 -0.031 0.000 2.307 104 N HA 0.193 4.929 4.740 -0.006 0.000 0.248 104 N C -1.477 174.002 175.510 -0.051 0.000 1.322 104 N CA -0.017 53.012 53.050 -0.035 0.000 0.861 104 N CB 0.488 38.958 38.487 -0.028 0.000 1.303 104 N HN 0.718 nan 8.380 nan 0.000 0.498 105 D N -0.975 119.384 120.400 -0.069 0.000 2.732 105 D HA 0.284 4.920 4.640 -0.006 0.000 0.229 105 D C 1.497 177.729 176.300 -0.113 0.000 1.152 105 D CA -0.624 53.317 54.000 -0.099 0.000 0.854 105 D CB 1.563 42.281 40.800 -0.137 0.000 1.590 105 D HN 0.078 nan 8.370 nan 0.000 0.468 106 I N 0.054 120.550 120.570 -0.124 0.000 2.614 106 I HA 0.033 4.199 4.170 -0.006 0.000 0.258 106 I C 1.925 177.920 176.117 -0.203 0.000 1.189 106 I CA 0.611 61.824 61.300 -0.145 0.000 1.462 106 I CB 0.016 37.932 38.000 -0.141 0.000 1.092 106 I HN 0.229 nan 8.210 nan 0.000 0.442 107 R N 1.545 121.899 120.500 -0.244 0.000 2.098 107 R HA 0.174 4.511 4.340 -0.006 0.000 0.203 107 R C 0.449 176.481 176.300 -0.446 0.000 1.166 107 R CA 0.083 55.984 56.100 -0.332 0.000 1.090 107 R CB 0.356 30.439 30.300 -0.362 0.000 0.992 107 R HN 0.325 nan 8.270 nan 0.000 0.477 108 E N 2.536 122.406 120.200 -0.550 0.000 1.865 108 E HA 0.020 4.366 4.350 -0.006 0.000 0.269 108 E C -0.779 175.730 176.600 -0.152 0.000 1.177 108 E CA -0.106 55.965 56.400 -0.548 0.000 0.932 108 E CB 0.445 29.827 29.700 -0.530 0.000 1.066 108 E HN 0.393 nan 8.360 nan 0.000 0.405 109 N N 4.012 122.702 118.700 -0.017 0.000 2.377 109 N HA 0.099 4.835 4.740 -0.006 0.000 0.259 109 N C 0.613 176.172 175.510 0.082 0.000 1.332 109 N CA -0.345 52.717 53.050 0.019 0.000 0.877 109 N CB 0.038 38.520 38.487 -0.007 0.000 1.299 109 N HN 0.480 nan 8.380 nan 0.000 0.501 110 L N -1.640 119.668 121.223 0.140 0.000 3.737 110 L HA -0.279 4.058 4.340 -0.006 0.000 0.370 110 L C 0.064 177.005 176.870 0.118 0.000 0.709 110 L CA 1.811 56.725 54.840 0.123 0.000 2.983 110 L CB -1.030 41.066 42.059 0.061 0.000 0.704 110 L HN 0.477 nan 8.230 nan 0.000 0.728 111 I N -1.313 119.326 120.570 0.115 0.000 2.752 111 I HA 0.443 4.609 4.170 -0.006 0.000 0.295 111 I C -0.744 175.467 176.117 0.156 0.000 1.219 111 I CA -0.672 60.694 61.300 0.110 0.000 1.030 111 I CB 2.075 40.109 38.000 0.057 0.000 1.259 111 I HN 0.168 nan 8.210 nan 0.000 0.423 112 H N 6.252 125.371 119.070 0.081 0.000 2.469 112 H HA 0.853 5.406 4.556 -0.006 0.000 0.342 112 H C -1.288 174.090 175.328 0.083 0.000 1.115 112 H CA -0.237 55.882 56.048 0.117 0.000 1.204 112 H CB 1.808 31.674 29.762 0.173 0.000 1.492 112 H HN 0.735 nan 8.280 nan 0.000 0.499 113 A N 3.402 125.877 122.820 -0.575 0.000 2.401 113 A HA 0.507 4.824 4.320 -0.006 0.000 0.310 113 A C -0.515 176.728 177.584 -0.569 0.000 1.075 113 A CA -0.831 50.972 52.037 -0.390 0.000 0.746 113 A CB 1.294 20.174 19.000 -0.200 0.000 1.277 113 A HN 0.760 nan 8.150 nan 0.000 0.425 114 S N 0.905 116.522 115.700 -0.137 0.000 2.560 114 S HA 0.168 4.635 4.470 -0.006 0.000 0.284 114 S C 0.572 175.148 174.600 -0.040 0.000 1.327 114 S CA 0.568 58.780 58.200 0.020 0.000 1.055 114 S CB 0.538 63.803 63.200 0.107 0.000 0.868 114 S HN 0.796 nan 8.310 nan 0.000 0.506 115 D N -0.310 120.093 120.400 0.005 0.000 2.369 115 D HA 0.100 4.737 4.640 -0.006 0.000 0.211 115 D C 0.373 176.683 176.300 0.016 0.000 1.077 115 D CA -0.122 53.879 54.000 0.002 0.000 0.842 115 D CB 0.038 40.851 40.800 0.023 0.000 0.947 115 D HN 0.400 nan 8.370 nan 0.000 0.509 116 S N -1.559 114.157 115.700 0.028 0.000 2.615 116 S HA 0.313 4.779 4.470 -0.006 0.000 0.269 116 S C 0.497 175.117 174.600 0.033 0.000 1.161 116 S CA -0.845 57.371 58.200 0.027 0.000 0.817 116 S CB 1.580 64.797 63.200 0.028 0.000 1.131 116 S HN -0.123 nan 8.310 nan 0.000 0.467 117 E N 0.517 120.735 120.200 0.030 0.000 2.118 117 E HA -0.176 4.171 4.350 -0.006 0.000 0.195 117 E C 0.691 177.315 176.600 0.039 0.000 0.992 117 E CA 1.675 58.095 56.400 0.034 0.000 0.804 117 E CB -0.179 29.538 29.700 0.029 0.000 0.741 117 E HN 0.588 nan 8.360 nan 0.000 0.458 118 D N 0.126 120.546 120.400 0.034 0.000 2.097 118 D HA -0.073 4.564 4.640 -0.006 0.000 0.197 118 D C 2.122 178.447 176.300 0.041 0.000 0.984 118 D CA 0.897 54.917 54.000 0.033 0.000 0.826 118 D CB -0.303 40.512 40.800 0.025 0.000 0.973 118 D HN -0.041 nan 8.370 nan 0.000 0.460 119 S N 0.797 116.524 115.700 0.047 0.000 2.359 119 S HA -0.200 4.267 4.470 -0.006 0.000 0.224 119 S C 2.120 176.773 174.600 0.088 0.000 1.035 119 S CA 1.338 59.574 58.200 0.061 0.000 1.018 119 S CB -0.349 62.896 63.200 0.075 0.000 0.876 119 S HN 0.380 nan 8.310 nan 0.000 0.448 120 A N 1.275 124.150 122.820 0.091 0.000 1.865 120 A HA -0.077 4.239 4.320 -0.006 0.000 0.217 120 A C 2.384 180.037 177.584 0.115 0.000 1.191 120 A CA 1.771 53.876 52.037 0.112 0.000 0.623 120 A CB -1.083 17.968 19.000 0.084 0.000 0.826 120 A HN 0.341 nan 8.150 nan 0.000 0.444 121 V N 0.602 120.567 119.914 0.085 0.000 2.332 121 V HA -0.265 3.852 4.120 -0.006 0.000 0.248 121 V C 2.397 178.544 176.094 0.089 0.000 1.055 121 V CA 2.531 64.879 62.300 0.080 0.000 1.038 121 V CB -0.809 31.047 31.823 0.056 0.000 0.651 121 V HN 0.671 nan 8.190 nan 0.000 0.450 122 D N -0.255 120.190 120.400 0.075 0.000 2.149 122 D HA -0.136 4.500 4.640 -0.006 0.000 0.201 122 D C 2.196 178.548 176.300 0.087 0.000 0.972 122 D CA 1.279 55.314 54.000 0.058 0.000 0.835 122 D CB 0.009 40.826 40.800 0.027 0.000 0.966 122 D HN 0.549 nan 8.370 nan 0.000 0.476 123 E N -0.400 119.886 120.200 0.144 0.000 2.107 123 E HA -0.034 4.313 4.350 -0.006 0.000 0.191 123 E C 2.330 179.180 176.600 0.417 0.000 0.982 123 E CA 0.377 56.945 56.400 0.281 0.000 0.809 123 E CB 0.093 29.991 29.700 0.331 0.000 0.756 123 E HN 0.354 nan 8.360 nan 0.000 0.459 124 I N 0.807 121.577 120.570 0.334 0.000 2.264 124 I HA -0.282 3.884 4.170 -0.006 0.000 0.248 124 I C 2.314 178.641 176.117 0.350 0.000 1.111 124 I CA 0.810 62.343 61.300 0.389 0.000 1.382 124 I CB -0.157 37.988 38.000 0.242 0.000 1.060 124 I HN 0.018 nan 8.210 nan 0.000 0.418 125 S N 0.723 116.545 115.700 0.202 0.000 2.368 125 S HA -0.102 4.365 4.470 -0.006 0.000 0.225 125 S C 1.991 176.627 174.600 0.060 0.000 1.030 125 S CA 1.170 59.446 58.200 0.126 0.000 0.999 125 S CB -0.252 62.989 63.200 0.069 0.000 0.844 125 S HN 0.305 nan 8.310 nan 0.000 0.459 126 I N -0.406 120.159 120.570 -0.009 0.000 2.127 126 I HA -0.235 3.932 4.170 -0.006 0.000 0.241 126 I C 2.013 177.910 176.117 -0.368 0.000 1.075 126 I CA 1.543 62.687 61.300 -0.259 0.000 1.334 126 I CB -0.251 37.497 38.000 -0.420 0.000 1.040 126 I HN 0.386 nan 8.210 nan 0.000 0.405 127 W N -0.712 120.582 121.300 -0.010 0.000 2.640 127 W HA 0.087 4.747 4.660 -0.000 0.000 0.268 127 W C 0.602 176.861 176.519 -0.434 0.000 1.263 127 W CA -0.074 57.147 57.345 -0.207 0.000 1.344 127 W CB 0.081 29.419 29.460 -0.204 0.000 1.093 127 W HN -0.129 nan 8.180 nan 0.000 0.603 128 F N 1.105 121.230 119.950 0.293 0.000 2.523 128 F HA 0.305 4.828 4.527 -0.008 0.000 0.322 128 F C -1.584 174.288 175.800 0.120 0.000 1.361 128 F CA -2.268 55.854 58.000 0.202 0.000 1.151 128 F CB 0.476 39.581 39.000 0.176 0.000 1.391 128 F HN -0.276 nan 8.300 nan 0.000 0.566 129 P HA -0.223 nan 4.420 nan 0.000 0.221 129 P C 0.817 178.180 177.300 0.106 0.000 1.145 129 P CA 1.226 64.385 63.100 0.099 0.000 0.795 129 P CB 0.102 31.827 31.700 0.041 0.000 0.775 130 E N 1.744 122.023 120.200 0.132 0.000 2.780 130 E HA -0.027 4.320 4.350 -0.006 0.000 0.234 130 E C 0.215 176.881 176.600 0.110 0.000 1.425 130 E CA 0.164 56.629 56.400 0.109 0.000 1.481 130 E CB -1.531 28.236 29.700 0.112 0.000 1.357 130 E HN 0.269 nan 8.360 nan 0.000 0.431 131 T N 0.000 114.617 114.554 0.105 0.000 3.816 131 T HA 0.000 4.347 4.350 -0.006 0.000 0.228 131 T CA 0.000 62.157 62.100 0.095 0.000 1.349 131 T CB 0.000 68.912 68.868 0.074 0.000 0.612 131 T HN 0.000 nan 8.240 nan 0.000 0.658