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 1y07_1_C DATA FIRST_RESID 1 DATA SEQUENCE MGRELSFFLQ KESAGFFLGM DAPAGSSVAC GSEVLRAVPV GXXXXAKEKH DATA SEQUENCE IPVVEVHGHE VKVKVGSVAH PMTPEHYIAW VCLKTRKGIQ LKELPVDGAP DATA SEQUENCE EVTFALTADD QVLEAYEFCN LHGVWSGK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.016 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 G N 0.286 109.091 108.800 0.009 0.000 3.993 2 G HA2 0.493 4.452 3.960 -0.003 0.000 0.294 2 G HA3 0.493 4.452 3.960 -0.003 0.000 0.294 2 G C -0.548 174.352 174.900 -0.000 0.000 1.043 2 G CA -0.393 44.711 45.100 0.007 0.000 0.839 2 G HN 0.311 nan 8.290 nan 0.000 0.516 3 R N 1.033 121.530 120.500 -0.006 0.000 2.532 3 R HA 0.385 4.724 4.340 -0.003 0.000 0.295 3 R C -0.676 175.607 176.300 -0.028 0.000 0.968 3 R CA -0.689 55.397 56.100 -0.022 0.000 0.916 3 R CB 1.456 31.734 30.300 -0.037 0.000 1.124 3 R HN 0.109 nan 8.270 nan 0.000 0.463 4 E N 3.056 123.234 120.200 -0.036 0.000 2.324 4 E HA 0.151 4.500 4.350 -0.003 0.000 0.271 4 E C -0.016 176.502 176.600 -0.137 0.000 1.028 4 E CA -0.106 56.262 56.400 -0.053 0.000 0.890 4 E CB 0.780 30.458 29.700 -0.038 0.000 1.004 4 E HN 0.317 nan 8.360 nan 0.000 0.431 5 L N 2.319 123.405 121.223 -0.228 0.000 2.312 5 L HA 0.326 4.665 4.340 -0.003 0.000 0.281 5 L C 0.535 177.012 176.870 -0.654 0.000 1.070 5 L CA -0.509 54.034 54.840 -0.495 0.000 0.805 5 L CB 1.008 42.654 42.059 -0.688 0.000 1.174 5 L HN 0.474 nan 8.230 nan 0.000 0.434 6 S N 1.377 116.601 115.700 -0.794 0.000 2.595 6 S HA 0.812 5.280 4.470 -0.003 0.000 0.281 6 S C -1.012 173.000 174.600 -0.979 0.000 1.117 6 S CA -0.786 56.965 58.200 -0.749 0.000 0.873 6 S CB 1.844 64.841 63.200 -0.338 0.000 1.108 6 S HN 0.304 nan 8.310 nan 0.000 0.477 7 F N 0.482 120.258 119.950 -0.291 0.000 2.547 7 F HA 0.675 5.201 4.527 -0.003 0.000 0.316 7 F C -1.209 174.392 175.800 -0.333 0.000 1.121 7 F CA -0.864 57.054 58.000 -0.137 0.000 0.911 7 F CB 1.707 40.712 39.000 0.008 0.000 1.179 7 F HN 0.511 nan 8.300 nan 0.000 0.443 8 F N 3.794 123.916 119.950 0.286 0.000 2.499 8 F HA 0.564 5.090 4.527 -0.002 0.000 0.333 8 F C -0.779 175.201 175.800 0.300 0.000 1.138 8 F CA -0.817 57.315 58.000 0.220 0.000 0.945 8 F CB 1.527 40.613 39.000 0.144 0.000 1.181 8 F HN 0.167 nan 8.300 nan 0.000 0.435 9 L N 4.118 125.520 121.223 0.299 0.000 2.298 9 L HA 0.464 4.802 4.340 -0.003 0.000 0.284 9 L C -0.264 176.741 176.870 0.225 0.000 1.013 9 L CA -0.834 54.132 54.840 0.211 0.000 0.824 9 L CB 1.509 43.507 42.059 -0.101 0.000 1.221 9 L HN 0.593 nan 8.230 nan 0.000 0.418 10 Q N 2.754 122.714 119.800 0.267 0.000 2.392 10 Q HA 0.146 4.484 4.340 -0.003 0.000 0.262 10 Q C 0.082 176.188 176.000 0.178 0.000 1.003 10 Q CA -0.233 55.703 55.803 0.222 0.000 0.888 10 Q CB 1.478 30.342 28.738 0.211 0.000 1.260 10 Q HN 0.408 nan 8.270 nan 0.000 0.435 11 K N 1.483 121.973 120.400 0.150 0.000 2.436 11 K HA 0.050 4.369 4.320 -0.003 0.000 0.198 11 K C 0.837 177.505 176.600 0.114 0.000 1.174 11 K CA 0.485 56.853 56.287 0.135 0.000 0.951 11 K CB 0.598 33.169 32.500 0.118 0.000 1.040 11 K HN 0.555 nan 8.250 nan 0.000 0.536 12 E N 1.116 121.378 120.200 0.102 0.000 2.502 12 E HA 0.048 4.397 4.350 -0.003 0.000 0.194 12 E C 0.353 177.000 176.600 0.079 0.000 1.062 12 E CA 0.214 56.663 56.400 0.082 0.000 0.867 12 E CB 0.340 30.083 29.700 0.072 0.000 0.888 12 E HN 0.298 nan 8.360 nan 0.000 0.510 13 S N 0.018 115.773 115.700 0.092 0.000 2.615 13 S HA 0.618 5.086 4.470 -0.003 0.000 0.268 13 S C -1.021 173.637 174.600 0.098 0.000 1.146 13 S CA -0.362 57.885 58.200 0.078 0.000 0.818 13 S CB 0.814 nan 63.200 nan 0.000 1.111 13 S HN 0.017 nan 8.310 nan 0.000 0.465 14 A N 0.899 123.768 122.820 0.082 0.000 3.215 14 A HA 0.717 5.036 4.320 -0.003 0.000 0.269 14 A C 0.699 178.330 177.584 0.078 0.000 1.517 14 A CA 0.341 52.445 52.037 0.113 0.000 1.221 14 A CB -1.097 17.965 19.000 0.105 0.000 1.160 14 A HN 1.920 nan 8.150 nan 0.000 0.620 15 G N -0.317 108.519 108.800 0.060 0.000 2.827 15 G HA2 0.769 4.727 3.960 -0.003 0.000 0.296 15 G HA3 0.769 4.727 3.960 -0.003 0.000 0.296 15 G C -0.906 174.008 174.900 0.022 0.000 1.362 15 G CA -0.454 44.595 45.100 -0.085 0.000 0.809 15 G HN 0.948 nan 8.290 nan 0.000 0.522 16 F N -2.538 117.326 119.950 -0.143 0.000 2.711 16 F HA 0.867 5.393 4.527 -0.002 0.000 0.313 16 F C -2.207 173.428 175.800 -0.275 0.000 1.141 16 F CA -2.436 55.542 58.000 -0.037 0.000 0.941 16 F CB 1.302 40.303 39.000 0.001 0.000 1.349 16 F HN 0.381 nan 8.300 nan 0.000 0.464 17 F N 1.915 122.112 119.950 0.411 0.000 2.556 17 F HA 0.666 5.191 4.527 -0.003 0.000 0.314 17 F C -1.023 175.031 175.800 0.423 0.000 1.106 17 F CA -0.965 57.206 58.000 0.284 0.000 0.911 17 F CB 2.079 41.127 39.000 0.080 0.000 1.190 17 F HN 0.550 nan 8.300 nan 0.000 0.448 18 L N 2.727 124.208 121.223 0.430 0.000 2.287 18 L HA 0.832 5.170 4.340 -0.003 0.000 0.287 18 L C -0.148 176.786 176.870 0.106 0.000 1.022 18 L CA -0.385 54.564 54.840 0.182 0.000 0.814 18 L CB 1.070 43.187 42.059 0.097 0.000 1.217 18 L HN 0.647 nan 8.230 nan 0.000 0.420 19 G N 5.256 114.092 108.800 0.059 0.000 2.348 19 G HA2 0.576 4.535 3.960 -0.003 0.000 0.312 19 G HA3 0.576 4.535 3.960 -0.003 0.000 0.312 19 G C -0.851 173.992 174.900 -0.095 0.000 1.126 19 G CA -0.585 44.543 45.100 0.047 0.000 0.865 19 G HN 0.574 nan 8.290 nan 0.000 0.474 20 M N 2.251 121.813 119.600 -0.062 0.000 2.085 20 M HA 0.241 4.719 4.480 -0.003 0.000 0.309 20 M C -0.518 175.753 176.300 -0.048 0.000 0.947 20 M CA -0.498 54.756 55.300 -0.076 0.000 0.918 20 M CB 1.812 34.377 32.600 -0.059 0.000 1.504 20 M HN 0.501 nan 8.290 nan 0.000 0.420 21 D N 1.495 121.865 120.400 -0.050 0.000 2.701 21 D HA -0.161 4.477 4.640 -0.003 0.000 0.235 21 D C -0.088 176.202 176.300 -0.018 0.000 1.155 21 D CA 0.994 54.976 54.000 -0.030 0.000 0.649 21 D CB -0.755 40.031 40.800 -0.023 0.000 1.050 21 D HN 0.742 nan 8.370 nan 0.000 0.425 22 A N 0.407 123.224 122.820 -0.005 0.000 2.488 22 A HA 0.423 4.741 4.320 -0.003 0.000 0.249 22 A C -1.612 175.988 177.584 0.027 0.000 1.083 22 A CA -0.796 51.257 52.037 0.026 0.000 0.768 22 A CB 0.260 19.333 19.000 0.122 0.000 1.017 22 A HN -0.017 nan 8.150 nan 0.000 0.496 23 P HA 0.268 nan 4.420 nan 0.000 0.266 23 P C 0.098 177.418 177.300 0.033 0.000 1.195 23 P CA 0.279 63.387 63.100 0.013 0.000 0.768 23 P CB 0.502 32.202 31.700 -0.000 0.000 0.838 24 A N 2.661 125.493 122.820 0.020 0.000 2.531 24 A HA 0.406 4.724 4.320 -0.003 0.000 0.236 24 A C 1.558 179.160 177.584 0.030 0.000 1.062 24 A CA 0.698 52.748 52.037 0.022 0.000 0.760 24 A CB -1.190 17.814 19.000 0.007 0.000 0.995 24 A HN 0.934 nan 8.150 nan 0.000 0.501 25 G N 1.479 110.304 108.800 0.043 0.000 2.179 25 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.260 25 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.260 25 G C 0.545 175.477 174.900 0.053 0.000 0.977 25 G CA 0.419 45.544 45.100 0.040 0.000 0.641 25 G HN 1.233 nan 8.290 nan 0.000 0.533 26 S N 0.426 116.176 115.700 0.083 0.000 2.568 26 S HA 0.530 4.998 4.470 -0.003 0.000 0.282 26 S C 0.596 175.249 174.600 0.087 0.000 1.338 26 S CA 0.650 58.879 58.200 0.048 0.000 1.045 26 S CB 1.249 64.471 63.200 0.036 0.000 0.873 26 S HN 1.678 nan 8.310 nan 0.000 0.516 27 S N 0.999 116.667 115.700 -0.054 0.000 2.549 27 S HA 0.690 5.159 4.470 -0.003 0.000 0.280 27 S C -1.049 173.402 174.600 -0.248 0.000 1.109 27 S CA -0.863 57.299 58.200 -0.062 0.000 0.905 27 S CB 1.301 64.488 63.200 -0.021 0.000 1.081 27 S HN 0.361 nan 8.310 nan 0.000 0.477 28 V N 1.721 121.454 119.914 -0.301 0.000 2.417 28 V HA 0.787 4.905 4.120 -0.003 0.000 0.291 28 V C 0.272 176.203 176.094 -0.273 0.000 1.024 28 V CA -0.598 61.421 62.300 -0.468 0.000 0.861 28 V CB 1.177 32.467 31.823 -0.889 0.000 0.985 28 V HN 1.200 nan 8.190 nan 0.000 0.436 29 A N 4.555 127.241 122.820 -0.224 0.000 2.249 29 A HA 0.711 5.030 4.320 -0.003 0.000 0.314 29 A C -0.071 177.458 177.584 -0.091 0.000 1.290 29 A CA -0.394 51.573 52.037 -0.116 0.000 0.893 29 A CB 0.240 19.191 19.000 -0.081 0.000 1.165 29 A HN 1.227 nan 8.150 nan 0.000 0.530 30 C N 1.373 120.656 119.300 -0.030 0.000 2.551 30 C HA 0.910 5.368 4.460 -0.003 0.000 0.332 30 C C 1.022 176.041 174.990 0.048 0.000 1.139 30 C CA -0.188 58.853 59.018 0.038 0.000 1.328 30 C CB 0.495 28.318 27.740 0.139 0.000 1.903 30 C HN 2.538 nan 8.230 nan 0.000 0.459 31 G N 3.781 112.606 108.800 0.041 0.000 2.629 31 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.313 31 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.313 31 G C 0.642 175.557 174.900 0.024 0.000 1.217 31 G CA 1.133 46.254 45.100 0.034 0.000 0.994 31 G HN 2.298 nan 8.290 nan 0.000 0.549 32 S N 1.110 116.827 115.700 0.028 0.000 2.588 32 S HA 0.521 4.989 4.470 -0.003 0.000 0.245 32 S C 0.259 174.875 174.600 0.026 0.000 1.021 32 S CA 0.746 58.959 58.200 0.022 0.000 1.006 32 S CB 0.278 63.492 63.200 0.022 0.000 0.830 32 S HN 1.135 nan 8.310 nan 0.000 0.468 33 E N 0.069 120.288 120.200 0.032 0.000 2.299 33 E HA 0.724 5.072 4.350 -0.003 0.000 0.265 33 E C -1.483 175.130 176.600 0.021 0.000 0.911 33 E CA -1.233 55.189 56.400 0.036 0.000 0.789 33 E CB 2.075 31.810 29.700 0.058 0.000 1.246 33 E HN 0.017 nan 8.360 nan 0.000 0.427 34 V N 2.415 122.344 119.914 0.024 0.000 2.483 34 V HA 0.321 4.439 4.120 -0.003 0.000 0.297 34 V C -0.504 175.615 176.094 0.041 0.000 1.027 34 V CA -0.700 61.606 62.300 0.010 0.000 0.855 34 V CB 1.226 33.053 31.823 0.005 0.000 0.995 34 V HN 0.571 nan 8.190 nan 0.000 0.424 35 L N 5.444 126.697 121.223 0.049 0.000 2.307 35 L HA 0.702 5.040 4.340 -0.003 0.000 0.284 35 L C 0.080 177.091 176.870 0.234 0.000 1.023 35 L CA -0.611 54.312 54.840 0.138 0.000 0.810 35 L CB 1.738 43.909 42.059 0.186 0.000 1.231 35 L HN 0.534 nan 8.230 nan 0.000 0.423 36 R N 1.291 121.915 120.500 0.207 0.000 2.873 36 R HA 0.705 5.044 4.340 -0.003 0.000 0.264 36 R C -0.462 175.802 176.300 -0.061 0.000 1.026 36 R CA -0.972 55.249 56.100 0.202 0.000 1.002 36 R CB 1.941 32.296 30.300 0.092 0.000 1.174 36 R HN 0.736 nan 8.270 nan 0.000 0.488 37 A N 1.541 124.153 122.820 -0.346 0.000 2.548 37 A HA 0.128 4.446 4.320 -0.003 0.000 0.247 37 A C 0.205 177.614 177.584 -0.293 0.000 1.067 37 A CA -0.135 51.462 52.037 -0.733 0.000 0.757 37 A CB 0.078 18.719 19.000 -0.598 0.000 0.996 37 A HN 0.402 nan 8.150 nan 0.000 0.504 38 V N 6.282 126.067 119.914 -0.215 0.000 2.555 38 V HA 0.192 4.310 4.120 -0.003 0.000 0.286 38 V C -1.571 174.495 176.094 -0.048 0.000 1.044 38 V CA -0.959 61.302 62.300 -0.065 0.000 1.026 38 V CB 0.599 32.430 31.823 0.013 0.000 0.981 38 V HN 0.888 nan 8.190 nan 0.000 0.480 39 P HA 0.134 nan 4.420 nan 0.000 0.269 39 P C -0.765 176.465 177.300 -0.116 0.000 1.209 39 P CA -0.045 63.006 63.100 -0.081 0.000 0.776 39 P CB 0.511 32.153 31.700 -0.096 0.000 0.876 40 V N 2.259 122.105 119.914 -0.112 0.000 2.347 40 V HA 0.698 4.816 4.120 -0.003 0.000 0.280 40 V C 0.788 176.671 176.094 -0.351 0.000 1.021 40 V CA 0.547 62.747 62.300 -0.167 0.000 0.847 40 V CB 0.139 31.986 31.823 0.040 0.000 0.990 40 V HN 1.142 nan 8.190 nan 0.000 0.444 47 K N 0.837 121.103 120.400 -0.223 0.000 2.152 47 K HA -0.058 4.261 4.320 -0.003 0.000 0.206 47 K C 1.641 178.096 176.600 -0.242 0.000 1.048 47 K CA 1.933 58.061 56.287 -0.265 0.000 0.933 47 K CB -0.276 32.196 32.500 -0.047 0.000 0.721 47 K HN 0.631 nan 8.250 nan 0.000 0.447 48 E N 0.584 120.673 120.200 -0.186 0.000 2.160 48 E HA -0.186 4.163 4.350 -0.003 0.000 0.195 48 E C 0.902 177.371 176.600 -0.220 0.000 0.991 48 E CA 1.283 57.585 56.400 -0.163 0.000 0.810 48 E CB 0.157 29.781 29.700 -0.127 0.000 0.742 48 E HN 0.169 nan 8.360 nan 0.000 0.466 49 K N -1.759 118.437 120.400 -0.340 0.000 2.358 49 K HA 0.096 4.414 4.320 -0.003 0.000 0.200 49 K C 0.720 176.957 176.600 -0.605 0.000 1.030 49 K CA 0.064 56.109 56.287 -0.403 0.000 1.097 49 K CB 0.408 32.649 32.500 -0.432 0.000 0.862 49 K HN 0.203 nan 8.250 nan 0.000 0.534 50 H N -0.698 118.094 119.070 -0.464 0.000 2.800 50 H HA 0.247 4.802 4.556 -0.002 0.000 0.257 50 H C 0.088 175.140 175.328 -0.461 0.000 0.967 50 H CA -0.317 55.306 56.048 -0.708 0.000 1.192 50 H CB 0.986 29.744 29.762 -1.674 0.000 1.441 50 H HN -0.094 nan 8.280 nan 0.000 0.461 51 I N 4.684 125.126 120.570 -0.214 0.000 2.533 51 I HA 0.058 4.226 4.170 -0.003 0.000 0.284 51 I C -2.161 173.939 176.117 -0.028 0.000 1.109 51 I CA -1.885 59.411 61.300 -0.006 0.000 1.412 51 I CB 0.823 38.840 38.000 0.028 0.000 1.396 51 I HN -0.032 nan 8.210 nan 0.000 0.543 52 P HA 0.104 nan 4.420 nan 0.000 0.271 52 P C -0.657 176.637 177.300 -0.010 0.000 1.216 52 P CA -0.107 62.991 63.100 -0.004 0.000 0.776 52 P CB 0.919 32.629 31.700 0.016 0.000 0.881 53 V N 4.289 124.200 119.914 -0.006 0.000 2.398 53 V HA 0.256 4.374 4.120 -0.003 0.000 0.286 53 V C 0.241 176.342 176.094 0.012 0.000 1.026 53 V CA -0.605 61.693 62.300 -0.005 0.000 0.868 53 V CB 1.972 33.790 31.823 -0.009 0.000 0.982 53 V HN 0.245 nan 8.190 nan 0.000 0.443 54 V N 5.072 124.987 119.914 0.002 0.000 2.417 54 V HA 0.501 4.620 4.120 -0.003 0.000 0.291 54 V C -0.239 175.849 176.094 -0.010 0.000 1.024 54 V CA -0.615 61.690 62.300 0.008 0.000 0.861 54 V CB 1.707 33.525 31.823 -0.009 0.000 0.985 54 V HN 0.933 nan 8.190 nan 0.000 0.436 55 E N 3.296 123.494 120.200 -0.003 0.000 2.210 55 E HA 0.602 4.950 4.350 -0.003 0.000 0.266 55 E C -1.457 175.072 176.600 -0.119 0.000 0.883 55 E CA -0.662 55.697 56.400 -0.069 0.000 0.761 55 E CB 2.776 32.477 29.700 0.002 0.000 1.156 55 E HN 0.423 nan 8.360 nan 0.000 0.412 56 V N 2.985 122.747 119.914 -0.253 0.000 2.398 56 V HA 0.282 4.400 4.120 -0.003 0.000 0.286 56 V C -0.841 174.986 176.094 -0.446 0.000 1.026 56 V CA -0.673 61.496 62.300 -0.218 0.000 0.868 56 V CB 1.036 32.773 31.823 -0.144 0.000 0.982 56 V HN 0.706 nan 8.190 nan 0.000 0.443 57 H N 3.257 122.340 119.070 0.021 0.000 2.953 57 H HA 0.558 5.112 4.556 -0.004 0.000 0.290 57 H C 0.781 176.127 175.328 0.031 0.000 1.113 57 H CA 0.533 56.595 56.048 0.023 0.000 1.454 57 H CB 1.310 31.090 29.762 0.031 0.000 1.525 57 H HN 0.999 nan 8.280 nan 0.000 0.505 58 G N 1.529 110.382 108.800 0.089 0.000 2.602 58 G HA2 -0.382 3.577 3.960 -0.003 0.000 0.310 58 G HA3 -0.382 3.577 3.960 -0.003 0.000 0.310 58 G C 0.680 175.522 174.900 -0.097 0.000 1.183 58 G CA 0.469 45.597 45.100 0.047 0.000 0.979 58 G HN 0.731 nan 8.290 nan 0.000 0.545 59 H N 2.452 121.561 119.070 0.064 0.000 2.529 59 H HA 0.290 4.845 4.556 -0.003 0.000 0.277 59 H C 0.545 175.921 175.328 0.080 0.000 1.004 59 H CA 0.601 56.686 56.048 0.061 0.000 1.167 59 H CB 0.547 30.340 29.762 0.052 0.000 1.445 59 H HN 0.513 nan 8.280 nan 0.000 0.554 60 E N 1.474 121.778 120.200 0.173 0.000 2.204 60 E HA 0.380 4.728 4.350 -0.003 0.000 0.276 60 E C -0.759 175.926 176.600 0.142 0.000 0.974 60 E CA -0.681 55.816 56.400 0.161 0.000 0.815 60 E CB 2.958 32.749 29.700 0.151 0.000 1.119 60 E HN -0.095 nan 8.360 nan 0.000 0.393 61 V N 3.654 123.674 119.914 0.176 0.000 2.376 61 V HA 0.214 4.333 4.120 -0.003 0.000 0.287 61 V C -0.191 176.046 176.094 0.239 0.000 1.015 61 V CA -0.768 61.634 62.300 0.169 0.000 0.834 61 V CB 1.328 33.244 31.823 0.155 0.000 1.001 61 V HN 0.510 nan 8.190 nan 0.000 0.428 62 K N 4.238 124.742 120.400 0.174 0.000 2.211 62 K HA 0.633 4.951 4.320 -0.003 0.000 0.275 62 K C -1.146 175.546 176.600 0.155 0.000 1.024 62 K CA -0.388 55.995 56.287 0.159 0.000 0.887 62 K CB 1.535 34.116 32.500 0.134 0.000 1.084 62 K HN 0.495 nan 8.250 nan 0.000 0.463 63 V N 5.278 125.306 119.914 0.190 0.000 2.370 63 V HA 0.298 4.416 4.120 -0.003 0.000 0.283 63 V C -0.378 175.775 176.094 0.098 0.000 1.023 63 V CA -0.822 61.573 62.300 0.159 0.000 0.857 63 V CB 1.268 33.244 31.823 0.255 0.000 0.985 63 V HN 0.734 nan 8.190 nan 0.000 0.443 64 K N 3.440 123.873 120.400 0.056 0.000 2.159 64 K HA 0.717 5.035 4.320 -0.003 0.000 0.266 64 K C -1.145 175.453 176.600 -0.003 0.000 0.975 64 K CA -0.687 55.614 56.287 0.023 0.000 0.865 64 K CB 2.318 34.825 32.500 0.011 0.000 1.087 64 K HN 0.449 nan 8.250 nan 0.000 0.446 65 V N 2.639 122.537 119.914 -0.027 0.000 2.326 65 V HA 0.378 4.496 4.120 -0.003 0.000 0.281 65 V C 0.424 176.465 176.094 -0.087 0.000 1.015 65 V CA -0.534 61.720 62.300 -0.077 0.000 0.823 65 V CB 0.971 32.722 31.823 -0.119 0.000 1.009 65 V HN 1.051 nan 8.190 nan 0.000 0.436 66 G N 2.113 110.845 108.800 -0.112 0.000 3.341 66 G HA2 0.290 4.248 3.960 -0.003 0.000 0.177 66 G HA3 0.290 4.248 3.960 -0.003 0.000 0.177 66 G C 1.106 175.958 174.900 -0.080 0.000 1.236 66 G CA 0.659 45.691 45.100 -0.114 0.000 0.888 66 G HN 0.513 nan 8.290 nan 0.000 0.644 67 S N -1.598 114.052 115.700 -0.083 0.000 2.382 67 S HA -0.002 4.466 4.470 -0.003 0.000 0.228 67 S C 0.826 175.389 174.600 -0.062 0.000 1.027 67 S CA 0.930 59.094 58.200 -0.060 0.000 0.991 67 S CB -0.235 62.929 63.200 -0.059 0.000 0.823 67 S HN 0.250 nan 8.310 nan 0.000 0.469 68 V N 1.554 121.417 119.914 -0.085 0.000 2.513 68 V HA 0.711 4.829 4.120 -0.003 0.000 0.299 68 V C 0.234 176.274 176.094 -0.091 0.000 1.035 68 V CA -0.879 61.372 62.300 -0.082 0.000 0.889 68 V CB 1.105 32.873 31.823 -0.093 0.000 0.988 68 V HN 0.426 nan 8.190 nan 0.000 0.440 69 A N 3.514 126.293 122.820 -0.070 0.000 2.524 69 A HA 0.177 4.496 4.320 -0.003 0.000 0.250 69 A C 0.303 177.842 177.584 -0.075 0.000 1.078 69 A CA 0.105 52.108 52.037 -0.058 0.000 0.761 69 A CB -0.383 18.591 19.000 -0.043 0.000 1.012 69 A HN 0.947 nan 8.150 nan 0.000 0.500 70 H N 3.163 122.121 119.070 -0.188 0.000 2.707 70 H HA 0.198 4.753 4.556 -0.003 0.000 0.359 70 H C -2.254 172.958 175.328 -0.194 0.000 1.113 70 H CA -1.278 54.621 56.048 -0.249 0.000 1.422 70 H CB 0.633 30.202 29.762 -0.322 0.000 1.443 70 H HN 0.369 nan 8.280 nan 0.000 0.591 71 P HA -0.057 nan 4.420 nan 0.000 0.266 71 P C -0.303 176.929 177.300 -0.113 0.000 1.186 71 P CA 0.488 63.372 63.100 -0.361 0.000 0.767 71 P CB 0.382 31.781 31.700 -0.502 0.000 0.820 72 M N 2.042 121.626 119.600 -0.026 0.000 2.067 72 M HA 0.196 4.675 4.480 -0.003 0.000 0.214 72 M C -0.258 176.072 176.300 0.050 0.000 0.891 72 M CA -0.196 55.137 55.300 0.055 0.000 0.697 72 M CB 0.469 33.093 32.600 0.040 0.000 1.616 72 M HN 0.330 nan 8.290 nan 0.000 0.354 73 T N -2.305 112.305 114.554 0.093 0.000 2.930 73 T HA 0.671 5.019 4.350 -0.003 0.000 0.290 73 T C -2.320 172.470 174.700 0.151 0.000 1.052 73 T CA -1.639 60.515 62.100 0.090 0.000 1.017 73 T CB 2.346 71.264 68.868 0.083 0.000 1.137 73 T HN 0.045 nan 8.240 nan 0.000 0.511 74 P HA -0.048 nan 4.420 nan 0.000 0.217 74 P C 0.920 178.375 177.300 0.257 0.000 1.148 74 P CA 1.151 64.308 63.100 0.094 0.000 0.828 74 P CB 0.112 31.844 31.700 0.052 0.000 0.783 75 E N -2.897 117.443 120.200 0.233 0.000 2.415 75 E HA 0.020 4.368 4.350 -0.003 0.000 0.197 75 E C 0.567 177.316 176.600 0.248 0.000 1.007 75 E CA 0.123 56.649 56.400 0.210 0.000 0.890 75 E CB 0.137 29.908 29.700 0.119 0.000 0.891 75 E HN 0.385 nan 8.360 nan 0.000 0.496 76 H N -0.304 118.860 119.070 0.157 0.000 3.240 76 H HA 0.195 4.749 4.556 -0.003 0.000 0.329 76 H C -1.847 173.582 175.328 0.168 0.000 1.024 76 H CA -0.767 55.298 56.048 0.028 0.000 1.487 76 H CB 0.770 30.522 29.762 -0.016 0.000 1.909 76 H HN 0.010 nan 8.280 nan 0.000 0.465 77 Y N 2.957 123.236 120.300 -0.035 0.000 2.656 77 Y HA 0.479 5.027 4.550 -0.003 0.000 0.334 77 Y C -1.859 173.958 175.900 -0.139 0.000 1.179 77 Y CA -1.504 56.569 58.100 -0.045 0.000 1.050 77 Y CB 0.838 39.289 38.460 -0.016 0.000 1.308 77 Y HN 0.198 nan 8.280 nan 0.000 0.456 78 I N 2.510 123.087 120.570 0.012 0.000 2.325 78 I HA 0.378 4.546 4.170 -0.003 0.000 0.291 78 I C 0.967 177.150 176.117 0.110 0.000 1.019 78 I CA -0.190 61.018 61.300 -0.153 0.000 1.302 78 I CB 0.672 38.550 38.000 -0.203 0.000 1.401 78 I HN 1.053 nan 8.210 nan 0.000 0.485 79 A N 8.038 130.883 122.820 0.042 0.000 1.903 79 A HA 0.117 4.435 4.320 -0.003 0.000 0.213 79 A C 0.505 178.243 177.584 0.257 0.000 1.185 79 A CA 0.676 52.870 52.037 0.262 0.000 0.628 79 A CB 0.252 19.455 19.000 0.338 0.000 0.830 79 A HN 0.810 nan 8.150 nan 0.000 0.446 80 W N -3.475 117.930 121.300 0.174 0.000 3.059 80 W HA 0.585 5.244 4.660 -0.002 0.000 0.329 80 W C -2.133 174.439 176.519 0.089 0.000 1.246 80 W CA -0.902 56.506 57.345 0.106 0.000 1.190 80 W CB 0.718 30.201 29.460 0.039 0.000 1.423 80 W HN -0.123 nan 8.180 nan 0.000 0.571 81 V N 2.005 122.275 119.914 0.592 0.000 2.604 81 V HA 0.387 4.505 4.120 -0.003 0.000 0.305 81 V C -0.287 176.169 176.094 0.603 0.000 1.043 81 V CA -0.456 62.182 62.300 0.563 0.000 0.888 81 V CB 1.613 33.715 31.823 0.464 0.000 0.995 81 V HN 0.721 nan 8.190 nan 0.000 0.429 82 C N 6.595 126.193 119.300 0.496 0.000 2.355 82 C HA 0.829 5.287 4.460 -0.003 0.000 0.332 82 C C -0.607 174.483 174.990 0.166 0.000 1.255 82 C CA -0.549 58.627 59.018 0.263 0.000 1.792 82 C CB 0.495 28.366 27.740 0.218 0.000 2.300 82 C HN 0.830 nan 8.230 nan 0.000 0.515 83 L N 5.278 126.396 121.223 -0.175 0.000 2.322 83 L HA 0.579 4.917 4.340 -0.003 0.000 0.281 83 L C -0.231 176.603 176.870 -0.059 0.000 1.014 83 L CA 0.074 54.754 54.840 -0.267 0.000 0.815 83 L CB 1.173 42.683 42.059 -0.916 0.000 1.247 83 L HN 0.766 nan 8.230 nan 0.000 0.421 84 K N 2.802 123.246 120.400 0.073 0.000 2.206 84 K HA 0.658 4.976 4.320 -0.003 0.000 0.264 84 K C -0.729 175.881 176.600 0.016 0.000 0.967 84 K CA -0.346 55.990 56.287 0.082 0.000 0.844 84 K CB 1.066 33.692 32.500 0.210 0.000 1.099 84 K HN 0.814 nan 8.250 nan 0.000 0.441 85 T N 0.048 114.604 114.554 0.002 0.000 2.888 85 T HA 0.366 4.714 4.350 -0.003 0.000 0.288 85 T C 0.990 175.696 174.700 0.009 0.000 1.063 85 T CA -0.890 61.208 62.100 -0.003 0.000 1.010 85 T CB 1.472 70.334 68.868 -0.010 0.000 1.214 85 T HN 0.636 nan 8.240 nan 0.000 0.533 86 R N 0.053 120.557 120.500 0.007 0.000 2.120 86 R HA 0.008 4.347 4.340 -0.003 0.000 0.234 86 R C 1.662 177.969 176.300 0.012 0.000 1.123 86 R CA 0.977 57.083 56.100 0.010 0.000 0.975 86 R CB -0.063 30.242 30.300 0.007 0.000 0.866 86 R HN 0.443 nan 8.270 nan 0.000 0.446 87 K N -0.672 119.736 120.400 0.014 0.000 2.356 87 K HA 0.206 4.524 4.320 -0.003 0.000 0.195 87 K C 0.910 177.519 176.600 0.014 0.000 1.037 87 K CA 0.547 56.843 56.287 0.016 0.000 1.014 87 K CB 1.262 33.775 32.500 0.022 0.000 0.815 87 K HN 0.268 nan 8.250 nan 0.000 0.507 88 G N 0.851 109.658 108.800 0.012 0.000 2.428 88 G HA2 0.422 4.380 3.960 -0.003 0.000 0.305 88 G HA3 0.422 4.380 3.960 -0.003 0.000 0.305 88 G C -1.634 173.269 174.900 0.004 0.000 1.260 88 G CA -0.701 44.405 45.100 0.010 0.000 0.853 88 G HN 0.085 nan 8.290 nan 0.000 0.480 89 I N -2.652 117.920 120.570 0.003 0.000 2.828 89 I HA 0.845 5.013 4.170 -0.003 0.000 0.302 89 I C -0.994 175.124 176.117 0.002 0.000 1.101 89 I CA -0.983 60.313 61.300 -0.007 0.000 1.031 89 I CB 2.417 40.410 38.000 -0.012 0.000 1.231 89 I HN 0.513 nan 8.210 nan 0.000 0.427 90 Q N 4.474 124.258 119.800 -0.026 0.000 2.421 90 Q HA 0.702 5.040 4.340 -0.003 0.000 0.280 90 Q C -1.659 174.390 176.000 0.083 0.000 1.085 90 Q CA -0.931 54.899 55.803 0.045 0.000 0.807 90 Q CB 3.631 32.404 28.738 0.058 0.000 1.405 90 Q HN 0.747 nan 8.270 nan 0.000 0.419 91 L N 1.131 122.475 121.223 0.201 0.000 2.505 91 L HA 0.547 4.885 4.340 -0.003 0.000 0.266 91 L C -1.815 175.219 176.870 0.274 0.000 0.954 91 L CA -0.349 54.604 54.840 0.188 0.000 0.852 91 L CB 1.736 43.733 42.059 -0.103 0.000 1.282 91 L HN 0.481 nan 8.230 nan 0.000 0.403 92 K N 3.327 123.937 120.400 0.351 0.000 2.378 92 K HA 0.478 4.796 4.320 -0.003 0.000 0.252 92 K C -1.194 175.551 176.600 0.242 0.000 0.931 92 K CA -0.874 55.535 56.287 0.203 0.000 0.794 92 K CB 2.388 34.890 32.500 0.004 0.000 1.181 92 K HN 0.481 nan 8.250 nan 0.000 0.425 93 E N 1.481 121.812 120.200 0.219 0.000 2.366 93 E HA 0.205 4.553 4.350 -0.003 0.000 0.266 93 E C -0.868 175.835 176.600 0.172 0.000 1.051 93 E CA -0.405 56.154 56.400 0.265 0.000 0.884 93 E CB 0.477 30.317 29.700 0.234 0.000 1.006 93 E HN 0.147 nan 8.360 nan 0.000 0.417 94 L N 4.014 125.341 121.223 0.173 0.000 2.296 94 L HA 0.373 4.712 4.340 -0.003 0.000 0.286 94 L C -2.246 174.663 176.870 0.065 0.000 1.023 94 L CA -1.994 52.903 54.840 0.095 0.000 0.812 94 L CB 0.974 43.086 42.059 0.089 0.000 1.223 94 L HN 0.390 nan 8.230 nan 0.000 0.421 95 P HA -0.038 nan 4.420 nan 0.000 0.261 95 P C 0.888 178.176 177.300 -0.019 0.000 1.183 95 P CA 0.052 63.153 63.100 0.001 0.000 0.761 95 P CB 0.778 32.477 31.700 -0.001 0.000 0.785 96 V N 2.673 122.545 119.914 -0.069 0.000 2.759 96 V HA -0.158 3.960 4.120 -0.003 0.000 0.256 96 V C 1.060 177.121 176.094 -0.055 0.000 1.080 96 V CA 2.265 64.495 62.300 -0.116 0.000 1.101 96 V CB -0.702 30.953 31.823 -0.279 0.000 0.698 96 V HN 0.616 nan 8.190 nan 0.000 0.477 97 D N -0.943 119.434 120.400 -0.039 0.000 2.388 97 D HA 0.241 4.879 4.640 -0.003 0.000 0.221 97 D C 0.755 177.048 176.300 -0.012 0.000 1.133 97 D CA 0.594 54.581 54.000 -0.022 0.000 0.831 97 D CB 0.061 40.848 40.800 -0.022 0.000 0.962 97 D HN 0.423 nan 8.370 nan 0.000 0.502 98 G N -0.356 108.440 108.800 -0.008 0.000 2.857 98 G HA2 0.614 4.572 3.960 -0.003 0.000 0.217 98 G HA3 0.614 4.572 3.960 -0.003 0.000 0.217 98 G C -0.561 174.340 174.900 0.000 0.000 1.357 98 G CA -0.496 44.601 45.100 -0.004 0.000 1.033 98 G HN 0.309 nan 8.290 nan 0.000 0.571 99 A N 0.057 122.877 122.820 -0.000 0.000 2.322 99 A HA 0.651 4.969 4.320 -0.003 0.000 0.269 99 A C -1.986 175.603 177.584 0.007 0.000 1.094 99 A CA -1.251 50.786 52.037 0.001 0.000 0.807 99 A CB 0.601 19.599 19.000 -0.004 0.000 1.047 99 A HN 0.380 nan 8.150 nan 0.000 0.487 100 P HA 0.161 nan 4.420 nan 0.000 0.220 100 P C -0.869 176.433 177.300 0.004 0.000 1.806 100 P CA 0.324 63.428 63.100 0.007 0.000 0.976 100 P CB -0.644 31.063 31.700 0.011 0.000 1.952 101 E N -0.671 119.535 120.200 0.010 0.000 2.407 101 E HA 0.656 5.004 4.350 -0.003 0.000 0.279 101 E C -2.028 174.573 176.600 0.001 0.000 1.012 101 E CA -1.184 55.226 56.400 0.017 0.000 0.800 101 E CB 2.129 31.838 29.700 0.015 0.000 1.276 101 E HN -0.082 nan 8.360 nan 0.000 0.452 102 V N 0.607 120.518 119.914 -0.006 0.000 3.204 102 V HA 0.571 4.689 4.120 -0.003 0.000 0.298 102 V C -1.582 174.427 176.094 -0.142 0.000 1.328 102 V CA -0.216 62.021 62.300 -0.105 0.000 1.035 102 V CB 2.709 34.427 31.823 -0.175 0.000 1.095 102 V HN 0.926 nan 8.190 nan 0.000 0.442 103 T N 4.820 119.222 114.554 -0.253 0.000 2.863 103 T HA 0.771 5.120 4.350 -0.003 0.000 0.285 103 T C -1.208 173.255 174.700 -0.396 0.000 1.009 103 T CA -0.037 61.967 62.100 -0.160 0.000 0.989 103 T CB 1.177 70.025 68.868 -0.034 0.000 1.004 103 T HN 0.393 nan 8.240 nan 0.000 0.455 104 F N 0.901 120.891 119.950 0.067 0.000 2.579 104 F HA 0.783 5.308 4.527 -0.003 0.000 0.324 104 F C 0.335 176.177 175.800 0.070 0.000 1.058 104 F CA -1.190 56.851 58.000 0.068 0.000 0.944 104 F CB 1.486 40.528 39.000 0.071 0.000 1.245 104 F HN 0.633 nan 8.300 nan 0.000 0.477 105 A N 1.909 124.886 122.820 0.262 0.000 2.350 105 A HA 0.876 5.194 4.320 -0.003 0.000 0.324 105 A C -1.631 176.062 177.584 0.182 0.000 1.118 105 A CA -0.564 51.586 52.037 0.189 0.000 0.783 105 A CB 1.065 20.143 19.000 0.130 0.000 1.236 105 A HN 0.596 nan 8.150 nan 0.000 0.457 106 L N 1.074 122.402 121.223 0.176 0.000 2.342 106 L HA 0.592 4.930 4.340 -0.003 0.000 0.271 106 L C 1.022 178.005 176.870 0.187 0.000 1.008 106 L CA -0.057 54.875 54.840 0.154 0.000 0.818 106 L CB 2.042 44.170 42.059 0.115 0.000 1.296 106 L HN 0.884 nan 8.230 nan 0.000 0.427 107 T N -1.246 113.393 114.554 0.141 0.000 2.860 107 T HA 0.349 4.697 4.350 -0.003 0.000 0.299 107 T C 1.255 176.089 174.700 0.225 0.000 1.045 107 T CA -0.040 62.143 62.100 0.138 0.000 1.071 107 T CB 0.798 69.714 68.868 0.079 0.000 0.985 107 T HN 0.663 nan 8.240 nan 0.000 0.537 108 A N 1.195 124.152 122.820 0.228 0.000 2.070 108 A HA -0.069 4.250 4.320 -0.003 0.000 0.220 108 A C 1.986 179.657 177.584 0.146 0.000 1.159 108 A CA 1.380 53.606 52.037 0.315 0.000 0.656 108 A CB -0.743 18.411 19.000 0.256 0.000 0.800 108 A HN 0.982 nan 8.150 nan 0.000 0.453 109 D N -0.987 119.470 120.400 0.095 0.000 2.340 109 D HA -0.007 4.631 4.640 -0.003 0.000 0.220 109 D C -0.169 176.155 176.300 0.041 0.000 1.039 109 D CA 0.060 54.093 54.000 0.056 0.000 0.866 109 D CB -0.085 40.741 40.800 0.044 0.000 0.913 109 D HN 0.275 nan 8.370 nan 0.000 0.523 110 D N 0.418 120.848 120.400 0.049 0.000 2.326 110 D HA 0.360 4.999 4.640 -0.003 0.000 0.251 110 D C -1.038 175.268 176.300 0.009 0.000 1.023 110 D CA -0.432 53.587 54.000 0.032 0.000 0.966 110 D CB 1.770 42.597 40.800 0.046 0.000 1.156 110 D HN -0.010 nan 8.370 nan 0.000 0.494 111 Q N 1.077 120.878 119.800 0.001 0.000 2.353 111 Q HA 0.408 4.747 4.340 -0.003 0.000 0.275 111 Q C -1.620 174.372 176.000 -0.014 0.000 1.029 111 Q CA -0.834 54.960 55.803 -0.015 0.000 0.848 111 Q CB 2.204 30.931 28.738 -0.018 0.000 1.390 111 Q HN 0.327 nan 8.270 nan 0.000 0.401 112 V N 5.321 125.222 119.914 -0.022 0.000 2.740 112 V HA 0.102 4.220 4.120 -0.003 0.000 0.303 112 V C 0.236 176.316 176.094 -0.023 0.000 1.054 112 V CA 0.709 62.993 62.300 -0.027 0.000 1.106 112 V CB 0.694 32.498 31.823 -0.032 0.000 0.957 112 V HN 0.927 nan 8.190 nan 0.000 0.486 113 L N 3.830 125.042 121.223 -0.019 0.000 2.519 113 L HA 0.543 4.881 4.340 -0.003 0.000 0.194 113 L C 0.717 177.569 176.870 -0.030 0.000 1.072 113 L CA 0.252 55.085 54.840 -0.012 0.000 0.845 113 L CB 0.260 42.326 42.059 0.011 0.000 1.138 113 L HN 0.741 nan 8.230 nan 0.000 0.487 114 E N -0.780 119.396 120.200 -0.041 0.000 2.388 114 E HA 0.629 4.977 4.350 -0.003 0.000 0.280 114 E C -1.882 174.615 176.600 -0.171 0.000 1.019 114 E CA -0.516 55.807 56.400 -0.128 0.000 0.806 114 E CB 2.386 31.997 29.700 -0.149 0.000 1.246 114 E HN 0.076 nan 8.360 nan 0.000 0.443 115 A N 2.001 124.649 122.820 -0.286 0.000 2.380 115 A HA 0.797 5.115 4.320 -0.003 0.000 0.315 115 A C -1.876 175.461 177.584 -0.410 0.000 1.101 115 A CA -0.460 51.466 52.037 -0.186 0.000 0.771 115 A CB 0.790 19.759 19.000 -0.051 0.000 1.287 115 A HN 0.482 nan 8.150 nan 0.000 0.436 116 Y N -0.084 120.288 120.300 0.121 0.000 2.512 116 Y HA 0.569 5.118 4.550 -0.002 0.000 0.348 116 Y C -0.043 175.917 175.900 0.100 0.000 0.990 116 Y CA -0.762 57.409 58.100 0.119 0.000 1.033 116 Y CB 2.239 40.785 38.460 0.143 0.000 1.259 116 Y HN 0.854 nan 8.280 nan 0.000 0.461 117 E N 1.287 121.552 120.200 0.108 0.000 2.367 117 E HA 0.599 4.947 4.350 -0.003 0.000 0.273 117 E C -2.123 174.259 176.600 -0.363 0.000 0.903 117 E CA -0.896 55.440 56.400 -0.106 0.000 0.764 117 E CB 2.268 31.935 29.700 -0.055 0.000 1.252 117 E HN 0.369 nan 8.360 nan 0.000 0.446 118 F N 2.147 121.484 119.950 -1.021 0.000 2.444 118 F HA 0.541 5.067 4.527 -0.002 0.000 0.342 118 F C -1.081 174.377 175.800 -0.571 0.000 1.121 118 F CA -1.528 55.910 58.000 -0.937 0.000 0.997 118 F CB 1.243 39.276 39.000 -1.610 0.000 1.130 118 F HN 0.853 nan 8.300 nan 0.000 0.454 119 C N 8.273 126.945 119.300 -1.048 0.000 2.341 119 C HA 0.303 4.761 4.460 -0.003 0.000 0.338 119 C C 1.475 175.626 174.990 -1.398 0.000 1.257 119 C CA -0.458 57.998 59.018 -0.937 0.000 1.883 119 C CB -0.028 27.502 27.740 -0.350 0.000 2.334 119 C HN 0.962 nan 8.230 nan 0.000 0.524 120 N N 4.614 122.640 118.700 -1.124 0.000 2.289 120 N HA -0.145 4.593 4.740 -0.003 0.000 0.184 120 N C 1.171 176.425 175.510 -0.426 0.000 1.016 120 N CA 1.669 54.242 53.050 -0.794 0.000 0.872 120 N CB -0.266 37.739 38.487 -0.804 0.000 0.973 120 N HN 0.842 nan 8.380 nan 0.000 0.433 121 L N -0.942 120.065 121.223 -0.359 0.000 2.168 121 L HA 0.074 4.412 4.340 -0.003 0.000 0.203 121 L C 1.196 177.803 176.870 -0.437 0.000 1.078 121 L CA 0.853 55.437 54.840 -0.427 0.000 0.780 121 L CB -0.269 41.387 42.059 -0.672 0.000 0.939 121 L HN 0.203 nan 8.230 nan 0.000 0.451 122 H N -0.891 118.106 119.070 -0.122 0.000 2.755 122 H HA 0.346 4.901 4.556 -0.002 0.000 0.273 122 H C 1.025 176.359 175.328 0.010 0.000 1.055 122 H CA 0.283 56.291 56.048 -0.067 0.000 1.191 122 H CB 0.690 30.287 29.762 -0.276 0.000 1.536 122 H HN 0.348 nan 8.280 nan 0.000 0.529 123 G N 0.514 109.283 108.800 -0.051 0.000 2.553 123 G HA2 -0.281 3.678 3.960 -0.003 0.000 0.242 123 G HA3 -0.281 3.678 3.960 -0.003 0.000 0.242 123 G C -0.605 174.332 174.900 0.062 0.000 1.277 123 G CA -0.307 44.822 45.100 0.048 0.000 0.910 123 G HN 0.173 nan 8.290 nan 0.000 0.576 124 V N 0.170 120.086 119.914 0.004 0.000 2.539 124 V HA 0.722 4.841 4.120 -0.003 0.000 0.292 124 V C -0.331 175.599 176.094 -0.273 0.000 1.045 124 V CA 0.083 62.364 62.300 -0.030 0.000 0.945 124 V CB 1.376 33.189 31.823 -0.016 0.000 0.993 124 V HN 0.661 nan 8.190 nan 0.000 0.464 125 W N 1.932 123.209 121.300 -0.038 0.000 2.915 125 W HA 0.690 5.349 4.660 -0.002 0.000 0.337 125 W C 0.031 176.550 176.519 0.001 0.000 1.102 125 W CA -0.456 56.880 57.345 -0.014 0.000 1.224 125 W CB 1.988 31.427 29.460 -0.034 0.000 1.416 125 W HN 0.604 nan 8.180 nan 0.000 0.503 126 S N 1.284 117.083 115.700 0.164 0.000 2.648 126 S HA 1.010 5.478 4.470 -0.003 0.000 0.305 126 S C -0.431 174.150 174.600 -0.032 0.000 1.094 126 S CA -0.601 57.559 58.200 -0.067 0.000 0.983 126 S CB 2.238 65.314 63.200 -0.207 0.000 1.101 126 S HN 1.027 nan 8.310 nan 0.000 0.514 127 G N 0.481 109.200 108.800 -0.135 0.000 2.632 127 G HA2 0.544 4.502 3.960 -0.003 0.000 0.292 127 G HA3 0.544 4.502 3.960 -0.003 0.000 0.292 127 G C -1.798 173.040 174.900 -0.103 0.000 1.465 127 G CA -0.962 44.096 45.100 -0.070 0.000 0.824 127 G HN 0.722 nan 8.290 nan 0.000 0.509 128 K N 0.000 120.362 120.400 -0.064 0.000 2.780 128 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 128 K CA 0.000 56.253 56.287 -0.057 0.000 0.838 128 K CB 0.000 32.473 32.500 -0.045 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543