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 3f5o_1_G DATA FIRST_RESID 4 DATA SEQUENCE MTQSLREVIK AMTKARNFER VLGKITLVSA APGKVICEMK VEEEHTNAIG DATA SEQUENCE TLHGGLTATL VDNISTMALL CTERGAPGVS VDMNITYMSP AKLGEDIVIT DATA SEQUENCE AHVLKQGKTL AFTSVDLTNK ATGKLIAQGR HTKHLG 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.303 176.300 0.006 0.000 1.140 4 M CA 0.000 55.303 55.300 0.005 0.000 0.988 4 M CB 0.000 32.604 32.600 0.006 0.000 1.302 5 T N -0.878 113.679 114.554 0.005 0.000 2.812 5 T HA -0.078 4.272 4.350 0.000 0.000 0.264 5 T C 1.305 176.007 174.700 0.005 0.000 1.042 5 T CA 1.742 63.845 62.100 0.005 0.000 1.140 5 T CB -0.362 68.509 68.868 0.005 0.000 0.870 5 T HN 0.504 nan 8.240 nan 0.000 0.445 6 Q N 0.850 120.652 119.800 0.004 0.000 2.096 6 Q HA -0.076 4.264 4.340 0.000 0.000 0.204 6 Q C 2.671 178.673 176.000 0.004 0.000 0.982 6 Q CA 1.746 57.551 55.803 0.004 0.000 0.850 6 Q CB -0.383 28.357 28.738 0.003 0.000 0.901 6 Q HN 0.602 nan 8.270 nan 0.000 0.422 7 S N 0.050 115.752 115.700 0.004 0.000 2.368 7 S HA -0.109 4.361 4.470 0.000 0.000 0.224 7 S C 1.737 176.340 174.600 0.005 0.000 1.029 7 S CA 0.702 58.905 58.200 0.004 0.000 0.988 7 S CB -0.053 63.149 63.200 0.004 0.000 0.838 7 S HN 0.219 nan 8.310 nan 0.000 0.462 8 L N 1.851 123.077 121.223 0.006 0.000 2.156 8 L HA 0.214 4.554 4.340 0.000 0.000 0.208 8 L C 2.412 179.286 176.870 0.006 0.000 1.095 8 L CA 1.385 56.229 54.840 0.007 0.000 0.770 8 L CB -0.771 41.294 42.059 0.009 0.000 0.914 8 L HN 0.246 nan 8.230 nan 0.000 0.439 9 R N -0.596 119.907 120.500 0.005 0.000 2.105 9 R HA -0.176 4.164 4.340 0.000 0.000 0.239 9 R C 2.034 178.337 176.300 0.004 0.000 1.135 9 R CA 1.526 57.629 56.100 0.005 0.000 0.967 9 R CB -0.200 30.102 30.300 0.004 0.000 0.861 9 R HN 0.491 nan 8.270 nan 0.000 0.442 10 E N -0.028 120.174 120.200 0.004 0.000 2.106 10 E HA -0.142 4.208 4.350 0.000 0.000 0.192 10 E C 2.033 178.636 176.600 0.005 0.000 0.984 10 E CA 1.182 57.584 56.400 0.004 0.000 0.806 10 E CB 0.059 29.761 29.700 0.004 0.000 0.750 10 E HN 0.090 nan 8.360 nan 0.000 0.458 11 V N 1.556 121.474 119.914 0.006 0.000 2.287 11 V HA -0.285 3.835 4.120 0.000 0.000 0.248 11 V C 2.243 178.341 176.094 0.007 0.000 1.053 11 V CA 1.624 63.929 62.300 0.008 0.000 1.027 11 V CB -0.400 31.428 31.823 0.010 0.000 0.646 11 V HN 0.279 nan 8.190 nan 0.000 0.447 12 I N -0.266 120.308 120.570 0.006 0.000 2.179 12 I HA -0.289 3.881 4.170 0.000 0.000 0.242 12 I C 2.613 178.732 176.117 0.002 0.000 1.088 12 I CA 1.926 63.228 61.300 0.004 0.000 1.357 12 I CB -0.484 37.518 38.000 0.003 0.000 1.051 12 I HN 0.287 nan 8.210 nan 0.000 0.409 13 K N 1.358 121.760 120.400 0.003 0.000 2.063 13 K HA -0.235 4.085 4.320 0.000 0.000 0.208 13 K C 2.164 178.765 176.600 0.001 0.000 1.048 13 K CA 1.707 57.995 56.287 0.002 0.000 0.928 13 K CB -0.128 32.373 32.500 0.002 0.000 0.713 13 K HN 0.323 nan 8.250 nan 0.000 0.442 14 A N 1.000 123.822 122.820 0.003 0.000 1.972 14 A HA -0.151 4.169 4.320 0.000 0.000 0.219 14 A C 2.087 179.673 177.584 0.002 0.000 1.169 14 A CA 1.574 53.613 52.037 0.004 0.000 0.635 14 A CB -0.399 18.604 19.000 0.006 0.000 0.810 14 A HN 0.351 nan 8.150 nan 0.000 0.446 15 M N -0.230 119.371 119.600 0.001 0.000 2.132 15 M HA -0.135 4.345 4.480 0.000 0.000 0.263 15 M C 2.509 178.802 176.300 -0.012 0.000 1.065 15 M CA 1.984 57.281 55.300 -0.004 0.000 1.122 15 M CB -0.794 31.803 32.600 -0.005 0.000 1.365 15 M HN 0.699 nan 8.290 nan 0.000 0.411 16 T N 0.180 114.729 114.554 -0.008 0.000 2.720 16 T HA -0.198 4.152 4.350 0.000 0.000 0.268 16 T C 1.515 176.208 174.700 -0.012 0.000 1.037 16 T CA 1.631 63.725 62.100 -0.010 0.000 1.144 16 T CB -0.524 68.342 68.868 -0.004 0.000 0.864 16 T HN 0.574 nan 8.240 nan 0.000 0.444 17 K N 1.288 121.684 120.400 -0.007 0.000 2.374 17 K HA 0.595 4.915 4.320 0.000 0.000 0.196 17 K C 0.890 177.487 176.600 -0.005 0.000 1.023 17 K CA -0.008 56.275 56.287 -0.007 0.000 1.103 17 K CB 0.052 32.550 32.500 -0.003 0.000 0.848 17 K HN 0.414 nan 8.250 nan 0.000 0.528 18 A N 1.982 124.799 122.820 -0.006 0.000 2.483 18 A HA 0.095 4.415 4.320 0.000 0.000 0.238 18 A C 0.741 178.324 177.584 -0.003 0.000 1.070 18 A CA -0.299 51.737 52.037 -0.001 0.000 0.770 18 A CB 0.300 19.301 19.000 0.001 0.000 1.008 18 A HN 0.404 nan 8.150 nan 0.000 0.497 19 R N 0.462 120.966 120.500 0.008 0.000 2.223 19 R HA -0.033 4.307 4.340 0.000 0.000 0.198 19 R C 0.494 176.811 176.300 0.028 0.000 0.984 19 R CA 0.667 56.774 56.100 0.012 0.000 1.018 19 R CB -0.154 30.155 30.300 0.015 0.000 0.945 19 R HN 0.964 nan 8.270 nan 0.000 0.479 20 N N -0.127 118.598 118.700 0.040 0.000 2.332 20 N HA -0.106 4.634 4.740 0.000 0.000 0.282 20 N C 0.618 176.195 175.510 0.111 0.000 1.288 20 N CA -0.199 52.901 53.050 0.083 0.000 0.949 20 N CB -0.232 38.305 38.487 0.083 0.000 1.108 20 N HN -0.165 nan 8.380 nan 0.000 0.542 21 F N 0.051 120.001 119.950 0.000 0.000 2.451 21 F HA 0.040 4.567 4.527 0.000 0.000 0.299 21 F C 1.742 177.544 175.800 0.003 0.000 1.101 21 F CA 0.848 58.847 58.000 -0.001 0.000 1.436 21 F CB -0.098 38.900 39.000 -0.004 0.000 1.074 21 F HN 0.408 nan 8.300 nan 0.000 0.553 22 E N 0.728 120.964 120.200 0.060 0.000 2.331 22 E HA -0.247 4.103 4.350 0.000 0.000 0.199 22 E C 2.135 178.686 176.600 -0.082 0.000 1.008 22 E CA 1.031 57.430 56.400 -0.002 0.000 0.843 22 E CB -0.601 29.118 29.700 0.032 0.000 0.761 22 E HN 0.624 nan 8.360 nan 0.000 0.507 23 R N 1.245 121.680 120.500 -0.108 0.000 2.200 23 R HA -0.086 4.254 4.340 0.000 0.000 0.234 23 R C 2.184 178.394 176.300 -0.151 0.000 1.127 23 R CA 1.522 57.557 56.100 -0.108 0.000 0.989 23 R CB -1.045 29.200 30.300 -0.091 0.000 0.869 23 R HN 0.201 nan 8.270 nan 0.000 0.459 24 V N -1.070 118.674 119.914 -0.283 0.000 3.141 24 V HA 0.036 4.156 4.120 0.000 0.000 0.265 24 V C 1.548 177.583 176.094 -0.098 0.000 1.126 24 V CA 1.085 63.223 62.300 -0.269 0.000 1.141 24 V CB -0.399 31.092 31.823 -0.553 0.000 0.743 24 V HN 0.286 nan 8.190 nan 0.000 0.492 25 L N 0.897 122.069 121.223 -0.085 0.000 2.818 25 L HA 0.428 4.768 4.340 0.000 0.000 0.243 25 L C 2.326 179.191 176.870 -0.009 0.000 1.185 25 L CA 0.427 55.245 54.840 -0.035 0.000 0.988 25 L CB -0.379 41.657 42.059 -0.039 0.000 1.292 25 L HN 0.398 nan 8.230 nan 0.000 0.519 26 G N 0.694 109.492 108.800 -0.003 0.000 2.475 26 G HA2 -0.239 3.721 3.960 0.000 0.000 0.220 26 G HA3 -0.239 3.721 3.960 0.000 0.000 0.220 26 G C 1.592 176.507 174.900 0.024 0.000 1.125 26 G CA 0.575 45.678 45.100 0.004 0.000 0.755 26 G HN 0.176 nan 8.290 nan 0.000 0.565 27 K N 0.492 120.930 120.400 0.063 0.000 2.444 27 K HA 0.172 4.492 4.320 0.000 0.000 0.193 27 K C 1.385 178.000 176.600 0.026 0.000 1.024 27 K CA -0.319 56.010 56.287 0.070 0.000 1.077 27 K CB -0.297 32.305 32.500 0.170 0.000 0.833 27 K HN 0.670 nan 8.250 nan 0.000 0.517 28 I N 0.148 120.717 120.570 -0.002 0.000 2.938 28 I HA 0.078 4.248 4.170 0.000 0.000 0.285 28 I C 0.095 176.209 176.117 -0.005 0.000 1.182 28 I CA -0.270 61.019 61.300 -0.019 0.000 1.388 28 I CB 0.697 38.680 38.000 -0.028 0.000 1.390 28 I HN -0.086 nan 8.210 nan 0.000 0.600 29 T N 3.861 118.412 114.554 -0.006 0.000 2.876 29 T HA 0.536 4.886 4.350 0.000 0.000 0.289 29 T C -0.615 174.085 174.700 -0.000 0.000 1.014 29 T CA -0.854 61.246 62.100 -0.001 0.000 0.986 29 T CB 1.768 70.637 68.868 0.001 0.000 1.021 29 T HN 0.658 nan 8.240 nan 0.000 0.458 30 L N 3.981 125.205 121.223 0.002 0.000 2.319 30 L HA 0.437 4.777 4.340 0.000 0.000 0.280 30 L C 0.820 177.692 176.870 0.004 0.000 1.099 30 L CA 0.144 54.986 54.840 0.004 0.000 0.828 30 L CB 0.715 42.777 42.059 0.005 0.000 1.150 30 L HN 0.735 nan 8.230 nan 0.000 0.442 31 V N 2.708 122.625 119.914 0.004 0.000 2.436 31 V HA 0.213 4.333 4.120 0.000 0.000 0.240 31 V C 0.683 176.780 176.094 0.005 0.000 1.040 31 V CA 1.206 63.508 62.300 0.004 0.000 1.052 31 V CB 0.027 31.852 31.823 0.004 0.000 0.707 31 V HN 0.932 nan 8.190 nan 0.000 0.469 32 S N -1.219 114.485 115.700 0.007 0.000 2.547 32 S HA 0.829 5.299 4.470 0.000 0.000 0.270 32 S C -0.934 173.672 174.600 0.010 0.000 1.150 32 S CA -0.130 58.074 58.200 0.007 0.000 0.850 32 S CB 2.148 65.352 63.200 0.005 0.000 1.118 32 S HN 0.775 nan 8.310 nan 0.000 0.461 33 A N 0.541 123.367 122.820 0.010 0.000 2.393 33 A HA 1.038 5.358 4.320 0.000 0.000 0.306 33 A C -0.271 177.320 177.584 0.012 0.000 1.050 33 A CA -0.395 51.650 52.037 0.013 0.000 0.724 33 A CB 1.266 20.273 19.000 0.012 0.000 1.248 33 A HN 2.176 nan 8.150 nan 0.000 0.424 34 A N 1.937 124.766 122.820 0.015 0.000 2.588 34 A HA 0.923 5.243 4.320 0.000 0.000 0.290 34 A C -3.179 174.416 177.584 0.018 0.000 1.136 34 A CA -1.624 50.420 52.037 0.013 0.000 0.681 34 A CB 0.766 19.772 19.000 0.010 0.000 1.282 34 A HN 0.486 nan 8.150 nan 0.000 0.421 35 P HA 0.275 nan 4.420 nan 0.000 0.261 35 P C 0.908 178.225 177.300 0.030 0.000 1.203 35 P CA 2.325 65.437 63.100 0.019 0.000 0.767 35 P CB 0.356 32.065 31.700 0.015 0.000 0.785 36 G N 2.347 111.167 108.800 0.033 0.000 2.187 36 G HA2 -0.302 3.658 3.960 0.000 0.000 0.261 36 G HA3 -0.302 3.658 3.960 0.000 0.000 0.261 36 G C 0.103 175.048 174.900 0.075 0.000 1.000 36 G CA 0.309 45.438 45.100 0.050 0.000 0.718 36 G HN 0.661 nan 8.290 nan 0.000 0.519 37 K N -0.375 120.061 120.400 0.059 0.000 2.565 37 K HA 0.612 4.932 4.320 0.000 0.000 0.249 37 K C -1.073 175.555 176.600 0.048 0.000 0.958 37 K CA -0.737 55.592 56.287 0.070 0.000 0.806 37 K CB 2.140 34.671 32.500 0.052 0.000 1.194 37 K HN 0.097 nan 8.250 nan 0.000 0.434 38 V N 5.784 125.730 119.914 0.053 0.000 2.656 38 V HA 0.529 4.649 4.120 0.000 0.000 0.307 38 V C -0.570 175.545 176.094 0.035 0.000 1.051 38 V CA -0.788 61.533 62.300 0.036 0.000 0.893 38 V CB 1.894 33.736 31.823 0.032 0.000 0.999 38 V HN 0.690 nan 8.190 nan 0.000 0.426 39 I N 3.672 124.256 120.570 0.023 0.000 2.418 39 I HA 0.555 4.725 4.170 0.000 0.000 0.287 39 I C -0.512 175.612 176.117 0.012 0.000 1.008 39 I CA -0.156 61.155 61.300 0.018 0.000 1.104 39 I CB 1.711 39.719 38.000 0.013 0.000 1.264 39 I HN 0.539 nan 8.210 nan 0.000 0.438 40 C N 4.269 123.574 119.300 0.008 0.000 2.719 40 C HA 0.599 5.059 4.460 0.000 0.000 0.327 40 C C -0.033 174.954 174.990 -0.004 0.000 1.238 40 C CA -0.518 58.501 59.018 0.001 0.000 1.727 40 C CB 2.153 29.892 27.740 -0.002 0.000 2.256 40 C HN 0.703 nan 8.230 nan 0.000 0.489 41 E N 0.524 120.719 120.200 -0.009 0.000 2.336 41 E HA 0.684 5.034 4.350 0.000 0.000 0.267 41 E C -1.225 175.359 176.600 -0.026 0.000 0.906 41 E CA -0.495 55.897 56.400 -0.014 0.000 0.781 41 E CB 2.267 31.964 29.700 -0.006 0.000 1.261 41 E HN 0.558 nan 8.360 nan 0.000 0.436 42 M N 1.753 121.331 119.600 -0.037 0.000 2.413 42 M HA 0.304 4.784 4.480 0.000 0.000 0.287 42 M C -1.877 174.399 176.300 -0.039 0.000 1.186 42 M CA -0.650 54.614 55.300 -0.060 0.000 0.927 42 M CB 2.180 34.696 32.600 -0.141 0.000 1.715 42 M HN 0.312 nan 8.290 nan 0.000 0.478 43 K N 3.191 123.589 120.400 -0.003 0.000 2.201 43 K HA 0.500 4.821 4.320 0.000 0.000 0.278 43 K C -1.276 175.369 176.600 0.076 0.000 1.027 43 K CA -0.531 55.776 56.287 0.032 0.000 0.909 43 K CB 1.221 33.750 32.500 0.048 0.000 1.062 43 K HN 0.588 nan 8.250 nan 0.000 0.465 44 V N 5.340 125.301 119.914 0.078 0.000 2.446 44 V HA 0.047 4.167 4.120 0.000 0.000 0.276 44 V C 0.324 176.551 176.094 0.222 0.000 1.030 44 V CA 0.216 62.617 62.300 0.168 0.000 1.033 44 V CB 0.510 32.389 31.823 0.095 0.000 0.993 44 V HN 0.792 nan 8.190 nan 0.000 0.477 45 E N 2.946 123.372 120.200 0.376 0.000 2.281 45 E HA 0.280 4.630 4.350 0.000 0.000 0.257 45 E C 0.860 177.439 176.600 -0.035 0.000 0.971 45 E CA -0.787 55.654 56.400 0.069 0.000 0.839 45 E CB 1.430 31.099 29.700 -0.051 0.000 1.238 45 E HN 0.614 nan 8.360 nan 0.000 0.412 46 E N 1.339 121.499 120.200 -0.067 0.000 2.097 46 E HA -0.251 4.099 4.350 0.000 0.000 0.196 46 E C 1.526 178.063 176.600 -0.105 0.000 1.000 46 E CA 2.266 58.631 56.400 -0.058 0.000 0.804 46 E CB -0.048 29.622 29.700 -0.050 0.000 0.740 46 E HN 0.591 nan 8.360 nan 0.000 0.454 47 E N -1.331 118.727 120.200 -0.237 0.000 2.331 47 E HA -0.229 4.121 4.350 0.000 0.000 0.199 47 E C 1.153 177.620 176.600 -0.222 0.000 1.008 47 E CA 1.536 57.777 56.400 -0.265 0.000 0.843 47 E CB -0.412 29.075 29.700 -0.355 0.000 0.761 47 E HN 0.585 nan 8.360 nan 0.000 0.507 48 H N 0.483 119.554 119.070 0.001 0.000 2.551 48 H HA 0.122 4.678 4.556 0.000 0.000 0.271 48 H C 0.464 175.829 175.328 0.060 0.000 0.984 48 H CA 0.447 56.504 56.048 0.016 0.000 1.164 48 H CB 0.652 30.424 29.762 0.016 0.000 1.437 48 H HN 0.201 nan 8.280 nan 0.000 0.550 49 T N -0.435 114.204 114.554 0.143 0.000 2.927 49 T HA 0.251 4.601 4.350 0.000 0.000 0.281 49 T C 0.502 175.301 174.700 0.166 0.000 0.998 49 T CA -1.126 61.055 62.100 0.135 0.000 1.019 49 T CB 1.955 70.870 68.868 0.078 0.000 1.061 49 T HN 0.271 nan 8.240 nan 0.000 0.518 50 N N 0.331 119.108 118.700 0.129 0.000 2.495 50 N HA 0.475 5.215 4.740 0.000 0.000 0.294 50 N C 1.317 176.855 175.510 0.048 0.000 1.276 50 N CA -0.489 52.623 53.050 0.103 0.000 0.973 50 N CB -0.198 38.228 38.487 -0.101 0.000 1.143 50 N HN 0.752 nan 8.380 nan 0.000 0.589 51 A N -0.706 122.128 122.820 0.024 0.000 2.178 51 A HA -0.019 4.301 4.320 0.000 0.000 0.218 51 A C 1.519 179.102 177.584 -0.001 0.000 1.157 51 A CA 1.109 53.154 52.037 0.013 0.000 0.689 51 A CB -1.195 17.809 19.000 0.007 0.000 0.787 51 A HN 0.712 nan 8.150 nan 0.000 0.465 52 I N -5.581 114.982 120.570 -0.011 0.000 3.914 52 I HA 0.531 4.701 4.170 0.000 0.000 0.333 52 I C 0.977 177.093 176.117 -0.002 0.000 1.449 52 I CA 0.298 61.591 61.300 -0.011 0.000 1.135 52 I CB -0.139 37.847 38.000 -0.024 0.000 1.073 52 I HN 0.212 nan 8.210 nan 0.000 0.401 53 G N 2.233 111.039 108.800 0.009 0.000 2.179 53 G HA2 -0.289 3.671 3.960 0.000 0.000 0.257 53 G HA3 -0.289 3.671 3.960 0.000 0.000 0.257 53 G C 0.228 175.142 174.900 0.024 0.000 1.010 53 G CA 0.647 45.758 45.100 0.019 0.000 0.736 53 G HN 0.795 nan 8.290 nan 0.000 0.513 54 T N -2.690 111.875 114.554 0.018 0.000 2.950 54 T HA 0.705 5.055 4.350 0.000 0.000 0.288 54 T C 0.324 175.053 174.700 0.048 0.000 1.035 54 T CA -0.667 61.448 62.100 0.025 0.000 1.028 54 T CB 2.216 71.086 68.868 0.005 0.000 1.109 54 T HN 1.197 nan 8.240 nan 0.000 0.514 55 L N 2.496 123.758 121.223 0.065 0.000 2.584 55 L HA 0.188 4.528 4.340 0.000 0.000 0.272 55 L C 0.344 177.281 176.870 0.112 0.000 1.195 55 L CA 0.356 55.258 54.840 0.102 0.000 0.920 55 L CB -0.844 41.268 42.059 0.089 0.000 1.173 55 L HN 0.899 nan 8.230 nan 0.000 0.489 56 H N 3.470 122.574 119.070 0.056 0.000 2.886 56 H HA 0.221 4.777 4.556 0.000 0.000 0.329 56 H C 1.315 176.669 175.328 0.043 0.000 1.044 56 H CA 0.731 56.799 56.048 0.033 0.000 1.456 56 H CB 1.230 31.022 29.762 0.050 0.000 1.464 56 H HN 0.870 nan 8.280 nan 0.000 0.573 57 G N 2.907 111.698 108.800 -0.014 0.000 2.462 57 G HA2 -0.266 3.694 3.960 0.000 0.000 0.220 57 G HA3 -0.266 3.694 3.960 0.000 0.000 0.220 57 G C 1.625 176.718 174.900 0.323 0.000 1.121 57 G CA 0.550 45.674 45.100 0.040 0.000 0.758 57 G HN 0.761 nan 8.290 nan 0.000 0.559 58 G N 0.398 109.528 108.800 0.549 0.000 2.430 58 G HA2 -0.018 3.942 3.960 0.000 0.000 0.216 58 G HA3 -0.018 3.942 3.960 0.000 0.000 0.216 58 G C 1.639 176.669 174.900 0.216 0.000 1.146 58 G CA 0.787 46.076 45.100 0.315 0.000 0.793 58 G HN 0.366 nan 8.290 nan 0.000 0.537 59 L N 1.065 122.413 121.223 0.208 0.000 2.072 59 L HA 0.073 4.413 4.340 0.000 0.000 0.205 59 L C 2.849 179.794 176.870 0.126 0.000 1.079 59 L CA 2.136 57.057 54.840 0.136 0.000 0.752 59 L CB -0.974 41.155 42.059 0.116 0.000 0.906 59 L HN 0.140 nan 8.230 nan 0.000 0.436 60 T N -0.022 114.638 114.554 0.176 0.000 2.684 60 T HA -0.210 4.140 4.350 0.000 0.000 0.267 60 T C 1.906 176.667 174.700 0.102 0.000 1.036 60 T CA 1.502 63.692 62.100 0.150 0.000 1.148 60 T CB -0.522 68.511 68.868 0.275 0.000 0.863 60 T HN 0.521 nan 8.240 nan 0.000 0.436 61 A N 1.160 124.067 122.820 0.145 0.000 1.902 61 A HA -0.134 4.186 4.320 0.000 0.000 0.217 61 A C 2.558 180.161 177.584 0.033 0.000 1.181 61 A CA 2.115 54.195 52.037 0.071 0.000 0.623 61 A CB -1.205 17.857 19.000 0.104 0.000 0.818 61 A HN 0.489 nan 8.150 nan 0.000 0.443 62 T N 0.390 114.995 114.554 0.086 0.000 2.821 62 T HA -0.063 4.287 4.350 0.000 0.000 0.267 62 T C 1.795 176.521 174.700 0.043 0.000 1.046 62 T CA 1.383 63.540 62.100 0.096 0.000 1.139 62 T CB -0.357 68.621 68.868 0.183 0.000 0.871 62 T HN 0.361 nan 8.240 nan 0.000 0.454 63 L N 0.615 121.854 121.223 0.027 0.000 2.017 63 L HA -0.102 4.238 4.340 0.000 0.000 0.208 63 L C 2.675 179.543 176.870 -0.003 0.000 1.073 63 L CA 0.948 55.791 54.840 0.004 0.000 0.745 63 L CB -0.704 41.351 42.059 -0.006 0.000 0.894 63 L HN 0.130 nan 8.230 nan 0.000 0.432 64 V N -0.155 119.746 119.914 -0.021 0.000 2.287 64 V HA -0.353 3.767 4.120 0.000 0.000 0.248 64 V C 2.325 178.384 176.094 -0.058 0.000 1.053 64 V CA 2.176 64.450 62.300 -0.044 0.000 1.027 64 V CB -0.517 31.256 31.823 -0.083 0.000 0.646 64 V HN 0.528 nan 8.190 nan 0.000 0.447 65 D N 0.056 120.381 120.400 -0.125 0.000 2.087 65 D HA -0.185 4.455 4.640 0.000 0.000 0.192 65 D C 2.068 178.399 176.300 0.052 0.000 0.993 65 D CA 1.828 55.732 54.000 -0.160 0.000 0.828 65 D CB -0.352 40.374 40.800 -0.124 0.000 0.968 65 D HN 0.485 nan 8.370 nan 0.000 0.448 66 N N -0.424 118.301 118.700 0.042 0.000 2.106 66 N HA -0.110 4.630 4.740 0.000 0.000 0.188 66 N C 1.816 177.358 175.510 0.054 0.000 1.029 66 N CA 0.655 53.739 53.050 0.057 0.000 0.848 66 N CB 0.164 38.677 38.487 0.043 0.000 1.007 66 N HN 0.199 nan 8.380 nan 0.000 0.423 67 I N 1.181 121.775 120.570 0.041 0.000 2.546 67 I HA -0.134 4.036 4.170 0.000 0.000 0.255 67 I C 2.617 178.765 176.117 0.052 0.000 1.163 67 I CA 0.928 62.251 61.300 0.037 0.000 1.457 67 I CB -1.565 36.450 38.000 0.025 0.000 1.092 67 I HN 0.104 nan 8.210 nan 0.000 0.434 68 S N 0.046 115.793 115.700 0.078 0.000 2.383 68 S HA -0.143 4.327 4.470 0.000 0.000 0.227 68 S C 1.991 176.637 174.600 0.076 0.000 1.026 68 S CA 1.593 59.850 58.200 0.095 0.000 0.981 68 S CB -1.070 62.239 63.200 0.182 0.000 0.818 68 S HN 0.404 nan 8.310 nan 0.000 0.472 69 T N 2.615 117.227 114.554 0.096 0.000 2.746 69 T HA 0.051 4.401 4.350 0.000 0.000 0.267 69 T C 1.830 176.548 174.700 0.031 0.000 1.039 69 T CA 1.638 63.771 62.100 0.055 0.000 1.142 69 T CB -0.453 68.461 68.868 0.078 0.000 0.866 69 T HN 0.367 nan 8.240 nan 0.000 0.444 70 M N 0.967 120.589 119.600 0.036 0.000 2.108 70 M HA -0.099 4.381 4.480 0.000 0.000 0.261 70 M C 2.799 179.112 176.300 0.023 0.000 1.066 70 M CA 1.635 56.950 55.300 0.026 0.000 1.107 70 M CB -0.477 32.139 32.600 0.026 0.000 1.356 70 M HN 0.321 nan 8.290 nan 0.000 0.406 71 A N 0.263 123.100 122.820 0.029 0.000 1.933 71 A HA -0.133 4.187 4.320 0.000 0.000 0.218 71 A C 2.073 179.667 177.584 0.017 0.000 1.175 71 A CA 1.402 53.457 52.037 0.030 0.000 0.628 71 A CB -0.871 18.154 19.000 0.041 0.000 0.814 71 A HN 0.472 nan 8.150 nan 0.000 0.444 72 L N -0.683 120.543 121.223 0.005 0.000 2.156 72 L HA -0.097 4.243 4.340 0.000 0.000 0.208 72 L C 2.336 179.201 176.870 -0.009 0.000 1.095 72 L CA 0.594 55.427 54.840 -0.012 0.000 0.770 72 L CB -0.372 41.665 42.059 -0.037 0.000 0.914 72 L HN 0.372 nan 8.230 nan 0.000 0.439 73 L N -1.096 120.126 121.223 -0.002 0.000 2.191 73 L HA -0.196 4.144 4.340 0.000 0.000 0.212 73 L C 1.534 178.405 176.870 0.002 0.000 1.103 73 L CA 0.506 55.346 54.840 -0.001 0.000 0.769 73 L CB -0.480 41.581 42.059 0.004 0.000 0.908 73 L HN 0.352 nan 8.230 nan 0.000 0.438 74 C N 0.729 120.033 119.300 0.007 0.000 2.329 74 C HA 0.188 4.648 4.460 0.000 0.000 0.399 74 C C 1.276 176.271 174.990 0.010 0.000 1.323 74 C CA -0.436 58.588 59.018 0.010 0.000 1.721 74 C CB -1.961 25.788 27.740 0.015 0.000 2.124 74 C HN 0.449 nan 8.230 nan 0.000 0.585 75 T N -4.044 110.513 114.554 0.004 0.000 2.930 75 T HA 0.367 4.717 4.350 0.000 0.000 0.290 75 T C 0.740 175.440 174.700 0.000 0.000 1.052 75 T CA -0.522 61.580 62.100 0.004 0.000 1.017 75 T CB 1.403 70.271 68.868 0.001 0.000 1.137 75 T HN 0.277 nan 8.240 nan 0.000 0.511 76 E N -0.006 120.194 120.200 0.001 0.000 2.114 76 E HA -0.228 4.122 4.350 0.000 0.000 0.199 76 E C 2.202 178.798 176.600 -0.006 0.000 1.008 76 E CA 1.384 57.783 56.400 -0.001 0.000 0.810 76 E CB -0.045 29.655 29.700 0.000 0.000 0.739 76 E HN 0.590 nan 8.360 nan 0.000 0.456 77 R N -0.444 120.050 120.500 -0.010 0.000 2.093 77 R HA -0.061 4.279 4.340 0.000 0.000 0.224 77 R C 1.311 177.600 176.300 -0.019 0.000 1.101 77 R CA 1.121 57.211 56.100 -0.017 0.000 0.979 77 R CB 0.004 30.289 30.300 -0.024 0.000 0.877 77 R HN 0.276 nan 8.270 nan 0.000 0.441 78 G N -0.314 108.476 108.800 -0.017 0.000 2.179 78 G HA2 -0.314 3.646 3.960 0.000 0.000 0.257 78 G HA3 -0.314 3.646 3.960 0.000 0.000 0.257 78 G C -0.088 174.798 174.900 -0.023 0.000 1.010 78 G CA 0.363 45.453 45.100 -0.016 0.000 0.736 78 G HN 0.632 nan 8.290 nan 0.000 0.513 79 A N 0.405 123.204 122.820 -0.035 0.000 2.289 79 A HA 0.771 5.091 4.320 0.000 0.000 0.298 79 A C -0.064 177.490 177.584 -0.050 0.000 1.208 79 A CA -0.776 51.234 52.037 -0.045 0.000 0.845 79 A CB 1.012 19.974 19.000 -0.064 0.000 1.125 79 A HN 0.123 nan 8.150 nan 0.000 0.517 80 P HA 0.040 nan 4.420 nan 0.000 0.219 80 P C 0.998 178.264 177.300 -0.055 0.000 1.150 80 P CA 1.457 64.537 63.100 -0.033 0.000 0.814 80 P CB -0.108 31.586 31.700 -0.011 0.000 0.787 81 G N -0.091 108.669 108.800 -0.066 0.000 2.804 81 G HA2 -0.071 3.889 3.960 0.000 0.000 0.230 81 G HA3 -0.071 3.889 3.960 0.000 0.000 0.230 81 G C -0.409 174.471 174.900 -0.034 0.000 1.386 81 G CA -0.115 44.936 45.100 -0.080 0.000 0.875 81 G HN 0.518 nan 8.290 nan 0.000 0.557 82 V N -3.265 116.643 119.914 -0.009 0.000 2.735 82 V HA 0.869 4.989 4.120 0.000 0.000 0.310 82 V C 0.488 176.598 176.094 0.026 0.000 1.061 82 V CA -0.037 62.281 62.300 0.030 0.000 0.913 82 V CB 1.687 33.542 31.823 0.055 0.000 1.005 82 V HN 1.580 nan 8.190 nan 0.000 0.428 83 S N 2.667 118.413 115.700 0.077 0.000 2.549 83 S HA 0.365 4.835 4.470 0.000 0.000 0.283 83 S C 0.788 175.430 174.600 0.070 0.000 1.320 83 S CA -0.175 58.111 58.200 0.145 0.000 1.058 83 S CB 1.460 64.845 63.200 0.308 0.000 0.882 83 S HN 0.776 nan 8.310 nan 0.000 0.498 84 V N 1.610 121.550 119.914 0.042 0.000 2.854 84 V HA 0.237 4.357 4.120 0.000 0.000 0.236 84 V C 0.309 176.431 176.094 0.046 0.000 1.157 84 V CA 0.724 63.035 62.300 0.018 0.000 1.187 84 V CB 0.086 31.896 31.823 -0.021 0.000 0.949 84 V HN 0.708 nan 8.190 nan 0.000 0.488 85 D N -0.080 120.369 120.400 0.081 0.000 2.879 85 D HA 0.552 5.192 4.640 0.000 0.000 0.236 85 D C -1.222 175.171 176.300 0.154 0.000 1.171 85 D CA -0.150 53.905 54.000 0.091 0.000 0.868 85 D CB 2.855 43.700 40.800 0.076 0.000 1.598 85 D HN 0.093 nan 8.370 nan 0.000 0.497 86 M N 2.329 121.986 119.600 0.096 0.000 2.386 86 M HA 0.329 4.809 4.480 0.000 0.000 0.293 86 M C -1.962 174.353 176.300 0.025 0.000 1.120 86 M CA -0.534 54.800 55.300 0.057 0.000 0.909 86 M CB 2.210 34.770 32.600 -0.066 0.000 1.661 86 M HN 0.359 nan 8.290 nan 0.000 0.452 87 N N 3.787 122.495 118.700 0.014 0.000 2.262 87 N HA 0.819 5.559 4.740 0.000 0.000 0.295 87 N C -1.845 173.634 175.510 -0.052 0.000 1.161 87 N CA -0.689 52.359 53.050 -0.003 0.000 0.767 87 N CB 1.813 40.306 38.487 0.010 0.000 1.499 87 N HN 0.580 nan 8.380 nan 0.000 0.476 88 I N -0.047 120.472 120.570 -0.085 0.000 2.619 88 I HA 0.415 4.585 4.170 0.000 0.000 0.292 88 I C -0.815 175.126 176.117 -0.293 0.000 1.100 88 I CA -0.506 60.645 61.300 -0.247 0.000 1.043 88 I CB 2.661 40.431 38.000 -0.384 0.000 1.239 88 I HN 0.522 nan 8.210 nan 0.000 0.420 89 T N 4.258 118.613 114.554 -0.331 0.000 2.807 89 T HA 0.537 4.887 4.350 0.000 0.000 0.279 89 T C -1.159 173.354 174.700 -0.311 0.000 0.993 89 T CA -0.458 61.521 62.100 -0.201 0.000 0.970 89 T CB 0.649 69.471 68.868 -0.077 0.000 0.950 89 T HN 0.185 nan 8.240 nan 0.000 0.441 90 Y N 2.508 122.811 120.300 0.006 0.000 2.356 90 Y HA 0.408 4.958 4.550 0.000 0.000 0.334 90 Y C 1.038 176.940 175.900 0.003 0.000 0.958 90 Y CA -0.692 57.411 58.100 0.004 0.000 1.196 90 Y CB 1.183 39.643 38.460 -0.000 0.000 1.137 90 Y HN 0.603 nan 8.280 nan 0.000 0.485 91 M N 1.000 120.667 119.600 0.110 0.000 2.653 91 M HA 0.117 4.597 4.480 0.000 0.000 0.259 91 M C -0.102 176.235 176.300 0.062 0.000 1.244 91 M CA 0.362 55.702 55.300 0.067 0.000 1.163 91 M CB 0.757 33.376 32.600 0.032 0.000 1.309 91 M HN 0.586 nan 8.290 nan 0.000 0.509 92 S N 0.031 115.773 115.700 0.070 0.000 2.533 92 S HA 0.582 5.052 4.470 0.000 0.000 0.271 92 S C -3.018 171.619 174.600 0.062 0.000 1.143 92 S CA -1.355 56.877 58.200 0.053 0.000 0.891 92 S CB 1.448 64.670 63.200 0.036 0.000 1.105 92 S HN -0.090 nan 8.310 nan 0.000 0.468 93 P HA 0.416 nan 4.420 nan 0.000 0.271 93 P C -0.821 176.503 177.300 0.041 0.000 1.216 93 P CA -0.188 62.936 63.100 0.040 0.000 0.776 93 P CB 0.687 32.399 31.700 0.020 0.000 0.881 94 A N 3.600 126.448 122.820 0.047 0.000 2.260 94 A HA 0.423 4.744 4.320 0.000 0.000 0.314 94 A C 0.168 177.775 177.584 0.039 0.000 1.257 94 A CA -0.617 51.445 52.037 0.040 0.000 0.871 94 A CB 0.333 19.358 19.000 0.043 0.000 1.166 94 A HN 0.430 nan 8.150 nan 0.000 0.522 95 K N 1.313 121.732 120.400 0.032 0.000 2.087 95 K HA 0.446 4.766 4.320 0.000 0.000 0.255 95 K C -0.261 176.361 176.600 0.038 0.000 0.988 95 K CA -0.815 55.490 56.287 0.031 0.000 0.915 95 K CB 1.297 33.811 32.500 0.023 0.000 1.043 95 K HN 0.615 nan 8.250 nan 0.000 0.457 96 L N 1.538 122.785 121.223 0.039 0.000 2.615 96 L HA -0.018 4.322 4.340 0.000 0.000 0.284 96 L C 1.069 177.961 176.870 0.037 0.000 1.237 96 L CA 2.066 56.933 54.840 0.044 0.000 0.905 96 L CB -0.220 41.859 42.059 0.033 0.000 1.149 96 L HN 0.945 nan 8.230 nan 0.000 0.499 97 G N 2.383 111.209 108.800 0.044 0.000 2.225 97 G HA2 -0.252 3.708 3.960 0.000 0.000 0.254 97 G HA3 -0.252 3.708 3.960 0.000 0.000 0.254 97 G C 0.301 175.220 174.900 0.031 0.000 0.988 97 G CA 0.259 45.380 45.100 0.035 0.000 0.625 97 G HN 0.649 nan 8.290 nan 0.000 0.527 98 E N 1.628 121.846 120.200 0.031 0.000 2.338 98 E HA 0.328 4.678 4.350 0.000 0.000 0.272 98 E C -0.587 176.025 176.600 0.020 0.000 1.029 98 E CA -0.344 56.070 56.400 0.024 0.000 0.872 98 E CB 0.631 30.345 29.700 0.023 0.000 1.015 98 E HN 0.301 nan 8.360 nan 0.000 0.417 99 D N 3.219 123.628 120.400 0.014 0.000 2.264 99 D HA 0.232 4.872 4.640 0.000 0.000 0.250 99 D C 0.087 176.389 176.300 0.003 0.000 1.113 99 D CA -0.057 53.948 54.000 0.008 0.000 0.871 99 D CB 0.921 41.725 40.800 0.007 0.000 1.167 99 D HN 0.354 nan 8.370 nan 0.000 0.447 100 I N -1.619 118.948 120.570 -0.006 0.000 2.740 100 I HA 0.619 4.789 4.170 0.000 0.000 0.303 100 I C -0.857 175.254 176.117 -0.009 0.000 1.044 100 I CA -1.024 60.273 61.300 -0.006 0.000 1.064 100 I CB 2.079 40.072 38.000 -0.011 0.000 1.249 100 I HN -0.085 nan 8.210 nan 0.000 0.433 101 V N 5.388 125.300 119.914 -0.004 0.000 2.495 101 V HA 0.486 4.606 4.120 0.000 0.000 0.298 101 V C -0.324 175.770 176.094 0.001 0.000 1.031 101 V CA -0.373 61.926 62.300 -0.002 0.000 0.871 101 V CB 1.613 33.438 31.823 0.002 0.000 0.988 101 V HN 0.536 nan 8.190 nan 0.000 0.432 102 I N 3.494 124.065 120.570 0.001 0.000 2.382 102 I HA 0.473 4.644 4.170 0.000 0.000 0.286 102 I C 0.159 176.288 176.117 0.020 0.000 1.002 102 I CA 0.108 61.412 61.300 0.007 0.000 1.135 102 I CB 1.896 39.895 38.000 -0.002 0.000 1.288 102 I HN 0.523 nan 8.210 nan 0.000 0.448 103 T N 5.515 120.090 114.554 0.034 0.000 2.786 103 T HA 0.783 5.133 4.350 0.000 0.000 0.283 103 T C -0.237 174.519 174.700 0.093 0.000 0.992 103 T CA -0.616 61.517 62.100 0.055 0.000 0.954 103 T CB 1.328 70.227 68.868 0.051 0.000 0.934 103 T HN 0.623 nan 8.240 nan 0.000 0.440 104 A N 3.858 126.737 122.820 0.099 0.000 2.342 104 A HA 0.800 5.120 4.320 0.000 0.000 0.323 104 A C -0.551 177.136 177.584 0.171 0.000 1.125 104 A CA -0.859 51.240 52.037 0.102 0.000 0.785 104 A CB 0.825 19.861 19.000 0.060 0.000 1.221 104 A HN 0.972 nan 8.150 nan 0.000 0.463 105 H N 0.233 119.321 119.070 0.029 0.000 2.806 105 H HA 0.598 5.154 4.556 0.000 0.000 0.367 105 H C -1.697 173.653 175.328 0.038 0.000 1.136 105 H CA -0.972 55.093 56.048 0.027 0.000 1.178 105 H CB 0.765 30.540 29.762 0.020 0.000 1.718 105 H HN 0.298 nan 8.280 nan 0.000 0.540 106 V N 4.362 124.327 119.914 0.085 0.000 2.455 106 V HA 0.001 4.121 4.120 0.000 0.000 0.273 106 V C 1.594 177.730 176.094 0.069 0.000 1.045 106 V CA -0.198 62.125 62.300 0.038 0.000 0.976 106 V CB 0.620 32.471 31.823 0.046 0.000 0.993 106 V HN 0.722 nan 8.190 nan 0.000 0.475 107 L N 3.246 124.493 121.223 0.039 0.000 2.202 107 L HA 0.233 4.573 4.340 0.000 0.000 0.205 107 L C 0.854 177.772 176.870 0.080 0.000 1.083 107 L CA 0.700 55.577 54.840 0.061 0.000 0.790 107 L CB 0.021 42.088 42.059 0.013 0.000 0.942 107 L HN 0.659 nan 8.230 nan 0.000 0.452 108 K N -0.248 120.238 120.400 0.144 0.000 2.569 108 K HA 0.313 4.633 4.320 0.000 0.000 0.259 108 K C -1.542 175.199 176.600 0.235 0.000 0.932 108 K CA -0.413 55.976 56.287 0.170 0.000 0.833 108 K CB 1.544 34.116 32.500 0.121 0.000 1.340 108 K HN -0.164 nan 8.250 nan 0.000 0.429 109 Q N 1.930 121.812 119.800 0.137 0.000 2.356 109 Q HA 0.647 4.987 4.340 0.000 0.000 0.270 109 Q C -0.777 175.266 176.000 0.072 0.000 1.058 109 Q CA -0.999 54.851 55.803 0.079 0.000 0.802 109 Q CB 2.307 31.062 28.738 0.029 0.000 1.303 109 Q HN 0.891 nan 8.270 nan 0.000 0.444 110 G N 0.844 109.670 108.800 0.043 0.000 3.176 110 G HA2 0.250 4.210 3.960 0.000 0.000 0.272 110 G HA3 0.250 4.210 3.960 0.000 0.000 0.272 110 G C 0.055 174.948 174.900 -0.011 0.000 1.349 110 G CA -0.406 44.715 45.100 0.035 0.000 0.953 110 G HN 0.529 nan 8.290 nan 0.000 0.559 111 K N -1.269 119.127 120.400 -0.006 0.000 2.063 111 K HA -0.109 4.211 4.320 0.000 0.000 0.208 111 K C 2.335 178.894 176.600 -0.068 0.000 1.048 111 K CA 2.297 58.567 56.287 -0.028 0.000 0.928 111 K CB -0.056 32.438 32.500 -0.010 0.000 0.713 111 K HN 0.565 nan 8.250 nan 0.000 0.442 112 T N -3.142 111.371 114.554 -0.068 0.000 2.986 112 T HA 0.285 4.635 4.350 0.000 0.000 0.264 112 T C 0.377 174.977 174.700 -0.168 0.000 0.964 112 T CA -0.448 61.571 62.100 -0.134 0.000 0.895 112 T CB 0.341 69.198 68.868 -0.018 0.000 1.163 112 T HN -0.113 nan 8.240 nan 0.000 0.517 113 L N 1.532 122.666 121.223 -0.148 0.000 2.381 113 L HA 0.871 5.211 4.340 0.000 0.000 0.268 113 L C -0.682 175.952 176.870 -0.394 0.000 0.997 113 L CA -1.348 53.307 54.840 -0.308 0.000 0.818 113 L CB 2.174 44.014 42.059 -0.366 0.000 1.310 113 L HN 0.243 nan 8.230 nan 0.000 0.416 114 A N 2.316 124.823 122.820 -0.521 0.000 2.401 114 A HA 0.899 5.219 4.320 0.000 0.000 0.310 114 A C -1.480 175.761 177.584 -0.571 0.000 1.075 114 A CA -0.341 51.465 52.037 -0.384 0.000 0.746 114 A CB 1.089 19.963 19.000 -0.210 0.000 1.277 114 A HN 0.477 nan 8.150 nan 0.000 0.425 115 F N 0.776 120.683 119.950 -0.071 0.000 2.507 115 F HA 0.677 5.204 4.527 -0.000 0.000 0.325 115 F C 0.700 176.448 175.800 -0.087 0.000 1.116 115 F CA -0.172 57.784 58.000 -0.072 0.000 0.930 115 F CB 2.861 41.833 39.000 -0.047 0.000 1.146 115 F HN 0.666 nan 8.300 nan 0.000 0.447 116 T N -1.330 113.263 114.554 0.065 0.000 2.896 116 T HA 0.749 5.099 4.350 0.000 0.000 0.297 116 T C -0.973 173.683 174.700 -0.072 0.000 1.108 116 T CA -0.921 61.159 62.100 -0.033 0.000 1.004 116 T CB 1.897 70.753 68.868 -0.019 0.000 1.159 116 T HN 0.554 nan 8.240 nan 0.000 0.499 117 S N 0.154 115.709 115.700 -0.243 0.000 2.548 117 S HA 0.772 5.242 4.470 0.000 0.000 0.286 117 S C -1.480 173.036 174.600 -0.139 0.000 1.098 117 S CA -0.572 57.498 58.200 -0.216 0.000 0.930 117 S CB 1.342 64.341 63.200 -0.334 0.000 1.070 117 S HN 0.837 nan 8.310 nan 0.000 0.480 118 V N 3.635 123.528 119.914 -0.035 0.000 2.686 118 V HA 0.493 4.613 4.120 0.000 0.000 0.306 118 V C -1.421 174.682 176.094 0.014 0.000 1.065 118 V CA -0.886 61.420 62.300 0.011 0.000 0.894 118 V CB 2.190 34.015 31.823 0.003 0.000 1.004 118 V HN 0.843 nan 8.190 nan 0.000 0.424 119 D N 3.709 124.134 120.400 0.041 0.000 2.217 119 D HA 0.677 5.317 4.640 0.000 0.000 0.243 119 D C -0.744 175.563 176.300 0.011 0.000 1.054 119 D CA -0.248 53.765 54.000 0.022 0.000 0.838 119 D CB 2.201 43.025 40.800 0.039 0.000 1.162 119 D HN 0.209 nan 8.370 nan 0.000 0.472 120 L N 1.926 123.146 121.223 -0.004 0.000 2.307 120 L HA 0.510 4.850 4.340 0.000 0.000 0.284 120 L C 0.626 177.498 176.870 0.004 0.000 1.023 120 L CA -0.363 54.477 54.840 -0.000 0.000 0.810 120 L CB 1.635 43.692 42.059 -0.003 0.000 1.231 120 L HN 0.402 nan 8.230 nan 0.000 0.423 121 T N -1.231 113.327 114.554 0.007 0.000 2.906 121 T HA 0.386 4.736 4.350 0.000 0.000 0.295 121 T C -0.397 174.308 174.700 0.008 0.000 1.061 121 T CA -0.949 61.156 62.100 0.008 0.000 1.000 121 T CB 1.624 70.497 68.868 0.007 0.000 1.103 121 T HN 0.448 nan 8.240 nan 0.000 0.486 122 N N 1.428 120.134 118.700 0.010 0.000 2.475 122 N HA 0.030 4.770 4.740 0.000 0.000 0.267 122 N C 0.977 176.492 175.510 0.007 0.000 1.169 122 N CA -0.148 52.908 53.050 0.010 0.000 0.947 122 N CB 1.293 39.787 38.487 0.012 0.000 1.061 122 N HN 0.818 nan 8.380 nan 0.000 0.466 123 K N 3.535 123.939 120.400 0.006 0.000 2.057 123 K HA -0.156 4.164 4.320 0.000 0.000 0.207 123 K C 1.609 178.212 176.600 0.005 0.000 1.049 123 K CA 1.487 57.776 56.287 0.005 0.000 0.931 123 K CB -0.067 32.435 32.500 0.004 0.000 0.714 123 K HN 0.662 nan 8.250 nan 0.000 0.440 124 A N 0.419 123.242 122.820 0.006 0.000 1.855 124 A HA -0.127 4.193 4.320 0.000 0.000 0.215 124 A C 2.133 179.720 177.584 0.005 0.000 1.191 124 A CA 2.198 54.239 52.037 0.006 0.000 0.613 124 A CB -0.863 18.141 19.000 0.007 0.000 0.829 124 A HN 0.584 nan 8.150 nan 0.000 0.442 125 T N -4.903 109.655 114.554 0.006 0.000 3.037 125 T HA 0.394 4.744 4.350 0.000 0.000 0.251 125 T C 1.500 176.204 174.700 0.005 0.000 1.079 125 T CA 1.134 63.237 62.100 0.006 0.000 1.067 125 T CB 0.133 69.006 68.868 0.007 0.000 0.948 125 T HN 1.720 nan 8.240 nan 0.000 0.496 126 G N 1.798 110.602 108.800 0.005 0.000 2.189 126 G HA2 -0.333 3.627 3.960 0.000 0.000 0.267 126 G HA3 -0.333 3.627 3.960 0.000 0.000 0.267 126 G C 0.036 174.940 174.900 0.006 0.000 0.975 126 G CA 0.544 45.647 45.100 0.005 0.000 0.644 126 G HN 0.863 nan 8.290 nan 0.000 0.537 127 K N 0.505 120.910 120.400 0.008 0.000 2.401 127 K HA 0.405 4.725 4.320 0.000 0.000 0.278 127 K C 0.823 177.430 176.600 0.011 0.000 1.018 127 K CA -0.727 55.566 56.287 0.010 0.000 0.981 127 K CB 0.131 32.638 32.500 0.011 0.000 0.933 127 K HN 0.207 nan 8.250 nan 0.000 0.477 128 L N 6.227 127.457 121.223 0.010 0.000 2.513 128 L HA -0.034 4.306 4.340 0.000 0.000 0.272 128 L C 1.278 178.157 176.870 0.016 0.000 1.187 128 L CA 0.123 54.969 54.840 0.010 0.000 0.895 128 L CB 0.442 42.505 42.059 0.007 0.000 1.147 128 L HN 0.792 nan 8.230 nan 0.000 0.483 129 I N 3.317 123.896 120.570 0.016 0.000 2.512 129 I HA 0.115 4.285 4.170 0.000 0.000 0.247 129 I C 0.804 176.936 176.117 0.024 0.000 1.094 129 I CA 0.539 61.858 61.300 0.032 0.000 1.427 129 I CB 0.175 38.196 38.000 0.036 0.000 1.149 129 I HN 0.676 nan 8.210 nan 0.000 0.438 130 A N 0.013 122.822 122.820 -0.019 0.000 2.610 130 A HA 0.649 4.969 4.320 0.000 0.000 0.291 130 A C -1.289 176.236 177.584 -0.098 0.000 1.086 130 A CA -0.376 51.600 52.037 -0.101 0.000 0.677 130 A CB 1.725 20.607 19.000 -0.197 0.000 1.278 130 A HN 0.156 nan 8.150 nan 0.000 0.414 131 Q N 0.230 119.949 119.800 -0.135 0.000 2.331 131 Q HA 0.606 4.946 4.340 0.000 0.000 0.272 131 Q C -0.466 175.461 176.000 -0.122 0.000 1.062 131 Q CA -0.454 55.296 55.803 -0.089 0.000 0.806 131 Q CB 2.230 30.940 28.738 -0.047 0.000 1.312 131 Q HN 1.342 nan 8.270 nan 0.000 0.431 132 G N 2.309 111.057 108.800 -0.087 0.000 2.605 132 G HA2 0.671 4.631 3.960 0.000 0.000 0.296 132 G HA3 0.671 4.631 3.960 0.000 0.000 0.296 132 G C -1.614 173.269 174.900 -0.029 0.000 1.304 132 G CA -0.609 44.445 45.100 -0.077 0.000 0.941 132 G HN 0.541 nan 8.290 nan 0.000 0.475 133 R N -0.609 119.891 120.500 0.000 0.000 2.750 133 R HA 0.553 4.893 4.340 0.000 0.000 0.281 133 R C -1.580 174.795 176.300 0.125 0.000 0.972 133 R CA -0.808 55.320 56.100 0.047 0.000 0.912 133 R CB 1.983 32.310 30.300 0.044 0.000 1.187 133 R HN 0.755 nan 8.270 nan 0.000 0.464 134 H N 1.519 120.595 119.070 0.010 0.000 3.096 134 H HA 0.278 4.834 4.556 0.000 0.000 0.335 134 H C -1.544 173.784 175.328 0.000 0.000 0.990 134 H CA -0.531 55.518 56.048 0.003 0.000 1.393 134 H CB 1.919 31.674 29.762 -0.012 0.000 1.742 134 H HN 0.483 nan 8.280 nan 0.000 0.501 135 T N 5.790 120.339 114.554 -0.008 0.000 2.794 135 T HA 0.347 4.697 4.350 0.000 0.000 0.280 135 T C -0.456 174.052 174.700 -0.319 0.000 0.987 135 T CA -0.746 61.226 62.100 -0.213 0.000 0.993 135 T CB 1.298 70.106 68.868 -0.100 0.000 0.939 135 T HN 0.458 nan 8.240 nan 0.000 0.449 136 K N 1.622 121.774 120.400 -0.414 0.000 2.375 136 K HA 0.408 4.728 4.320 0.000 0.000 0.249 136 K C -0.978 175.500 176.600 -0.203 0.000 0.942 136 K CA -1.008 55.097 56.287 -0.302 0.000 0.806 136 K CB 2.042 34.328 32.500 -0.356 0.000 1.227 136 K HN 0.639 nan 8.250 nan 0.000 0.430 137 H N 2.188 121.145 119.070 -0.188 0.000 2.489 137 H HA 0.341 4.897 4.556 0.000 0.000 0.322 137 H C -1.088 174.171 175.328 -0.115 0.000 1.091 137 H CA -0.432 55.528 56.048 -0.147 0.000 1.291 137 H CB 0.536 30.239 29.762 -0.100 0.000 1.436 137 H HN 0.324 nan 8.280 nan 0.000 0.480 138 L N 5.203 126.073 121.223 -0.587 0.000 2.289 138 L HA 0.465 4.805 4.340 0.000 0.000 0.285 138 L C 1.139 177.682 176.870 -0.545 0.000 1.049 138 L CA -0.646 53.941 54.840 -0.422 0.000 0.804 138 L CB 1.609 43.510 42.059 -0.263 0.000 1.195 138 L HN 0.787 nan 8.230 nan 0.000 0.428 139 G N 0.000 108.622 108.800 -0.296 0.000 5.446 139 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 139 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 139 G CA 0.000 44.994 45.100 -0.176 0.000 0.502 139 G HN 0.000 nan 8.290 nan 0.000 0.925