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 2nq3_1_A DATA FIRST_RESID 13 DATA SEQUENCE SLTMKSQLQI TVISAKLKEN KXXWFGPSPY VEVTVDGQSK KTEKCNNTNS DATA SEQUENCE PKWKQPLTVI VTPVSKLHFR VWSHQTLKSD VLLGTAALDI YETLKSNNMK DATA SEQUENCE LEEVVVTLQL GGDKEPTETI GDLSICLDGL QLE 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.595 174.600 -0.009 0.000 1.055 13 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 13 S CB 0.000 63.201 63.200 0.002 0.000 0.593 14 L N 2.630 123.836 121.223 -0.029 0.000 2.554 14 L HA 0.195 4.537 4.340 0.004 0.000 0.226 14 L C 2.091 178.932 176.870 -0.048 0.000 1.137 14 L CA 1.508 56.313 54.840 -0.058 0.000 0.863 14 L CB -0.318 41.673 42.059 -0.112 0.000 0.985 14 L HN 0.708 nan 8.230 nan 0.000 0.451 15 T N -4.766 109.770 114.554 -0.031 0.000 3.022 15 T HA 0.214 4.567 4.350 0.004 0.000 0.250 15 T C 0.815 175.506 174.700 -0.014 0.000 1.060 15 T CA -0.275 61.810 62.100 -0.024 0.000 1.013 15 T CB 0.078 68.933 68.868 -0.021 0.000 0.982 15 T HN -0.010 nan 8.240 nan 0.000 0.508 16 M N 2.199 121.793 119.600 -0.009 0.000 2.248 16 M HA 0.264 4.747 4.480 0.004 0.000 0.345 16 M C 0.168 176.468 176.300 -0.001 0.000 1.243 16 M CA 0.347 55.646 55.300 -0.003 0.000 1.090 16 M CB 0.561 33.162 32.600 0.002 0.000 1.683 16 M HN 0.052 nan 8.290 nan 0.000 0.450 17 K N 1.241 121.641 120.400 0.000 0.000 2.095 17 K HA 0.595 4.918 4.320 0.004 0.000 0.252 17 K C -0.750 175.853 176.600 0.006 0.000 0.977 17 K CA -0.587 55.701 56.287 0.002 0.000 0.900 17 K CB 1.705 34.205 32.500 -0.001 0.000 1.060 17 K HN 0.575 nan 8.250 nan 0.000 0.449 18 S N 0.992 116.696 115.700 0.008 0.000 2.541 18 S HA 0.130 4.602 4.470 0.004 0.000 0.280 18 S C -1.222 173.383 174.600 0.009 0.000 1.112 18 S CA -0.749 57.457 58.200 0.010 0.000 0.925 18 S CB 1.843 65.052 63.200 0.015 0.000 1.067 18 S HN 0.557 nan 8.310 nan 0.000 0.479 19 Q N 2.774 122.580 119.800 0.009 0.000 2.423 19 Q HA 0.342 4.684 4.340 0.004 0.000 0.235 19 Q C -1.007 175.001 176.000 0.013 0.000 1.100 19 Q CA -0.495 55.313 55.803 0.009 0.000 0.908 19 Q CB 0.176 28.919 28.738 0.008 0.000 1.312 19 Q HN 0.582 nan 8.270 nan 0.000 0.497 20 L N 3.736 124.968 121.223 0.015 0.000 2.349 20 L HA 0.177 4.519 4.340 0.004 0.000 0.275 20 L C -0.638 176.247 176.870 0.025 0.000 1.115 20 L CA 0.214 55.068 54.840 0.022 0.000 0.820 20 L CB 1.341 43.415 42.059 0.025 0.000 1.135 20 L HN 0.536 nan 8.230 nan 0.000 0.445 21 Q N 6.808 126.626 119.800 0.029 0.000 2.360 21 Q HA 0.385 4.727 4.340 0.004 0.000 0.254 21 Q C -0.984 175.043 176.000 0.045 0.000 0.975 21 Q CA -0.027 55.795 55.803 0.033 0.000 0.912 21 Q CB 1.467 30.223 28.738 0.029 0.000 1.212 21 Q HN 0.619 nan 8.270 nan 0.000 0.452 22 I N 2.202 122.805 120.570 0.055 0.000 2.355 22 I HA 0.197 4.370 4.170 0.004 0.000 0.288 22 I C -0.022 176.138 176.117 0.071 0.000 0.999 22 I CA -0.475 60.873 61.300 0.080 0.000 1.163 22 I CB 1.656 39.730 38.000 0.123 0.000 1.316 22 I HN 0.274 nan 8.210 nan 0.000 0.454 23 T N 5.896 120.489 114.554 0.065 0.000 2.743 23 T HA 0.276 4.628 4.350 0.004 0.000 0.293 23 T C 0.108 174.852 174.700 0.074 0.000 0.945 23 T CA -0.361 61.779 62.100 0.067 0.000 1.030 23 T CB 1.309 70.214 68.868 0.062 0.000 0.912 23 T HN 0.169 nan 8.240 nan 0.000 0.483 24 V N 6.108 126.070 119.914 0.079 0.000 2.389 24 V HA 0.211 4.333 4.120 0.004 0.000 0.264 24 V C 1.110 177.330 176.094 0.209 0.000 1.049 24 V CA -0.041 62.304 62.300 0.075 0.000 0.932 24 V CB 0.234 32.019 31.823 -0.062 0.000 1.011 24 V HN 0.857 nan 8.190 nan 0.000 0.475 25 I N 3.226 123.920 120.570 0.206 0.000 2.364 25 I HA 0.087 4.259 4.170 0.004 0.000 0.241 25 I C 0.950 177.255 176.117 0.312 0.000 1.082 25 I CA 0.919 62.346 61.300 0.211 0.000 1.401 25 I CB 0.223 38.286 38.000 0.104 0.000 1.126 25 I HN 0.782 nan 8.210 nan 0.000 0.429 26 S N -0.596 115.303 115.700 0.332 0.000 2.627 26 S HA 0.800 5.272 4.470 0.004 0.000 0.268 26 S C -1.055 173.688 174.600 0.238 0.000 1.130 26 S CA -0.613 57.687 58.200 0.167 0.000 0.819 26 S CB 1.693 64.893 63.200 0.001 0.000 1.100 26 S HN 0.305 nan 8.310 nan 0.000 0.465 27 A N 0.766 123.631 122.820 0.074 0.000 2.556 27 A HA 0.894 5.216 4.320 0.004 0.000 0.294 27 A C -1.481 176.097 177.584 -0.009 0.000 1.091 27 A CA -0.863 51.237 52.037 0.105 0.000 0.704 27 A CB 1.611 20.770 19.000 0.266 0.000 1.300 27 A HN 0.576 nan 8.150 nan 0.000 0.406 28 K N 1.659 122.059 120.400 -0.000 0.000 2.394 28 K HA 0.549 4.871 4.320 0.004 0.000 0.260 28 K C -1.479 175.113 176.600 -0.013 0.000 0.967 28 K CA -0.085 56.188 56.287 -0.024 0.000 0.855 28 K CB 1.341 33.825 32.500 -0.027 0.000 1.101 28 K HN 0.624 nan 8.250 nan 0.000 0.433 29 L N 2.852 124.064 121.223 -0.018 0.000 2.322 29 L HA 0.431 4.773 4.340 0.004 0.000 0.281 29 L C 0.433 177.288 176.870 -0.025 0.000 1.014 29 L CA -0.922 53.911 54.840 -0.011 0.000 0.815 29 L CB 1.538 43.598 42.059 0.003 0.000 1.247 29 L HN 0.275 nan 8.230 nan 0.000 0.421 30 K N 2.330 122.716 120.400 -0.024 0.000 2.401 30 K HA 0.056 4.378 4.320 0.004 0.000 0.278 30 K C 0.030 176.608 176.600 -0.036 0.000 1.018 30 K CA -0.079 56.190 56.287 -0.031 0.000 0.981 30 K CB 0.768 33.252 32.500 -0.026 0.000 0.933 30 K HN 0.511 nan 8.250 nan 0.000 0.477 31 E N 2.379 122.550 120.200 -0.050 0.000 2.384 31 E HA -0.093 4.259 4.350 0.004 0.000 0.266 31 E C -0.515 176.053 176.600 -0.053 0.000 1.012 31 E CA -0.253 56.108 56.400 -0.065 0.000 0.901 31 E CB 0.558 30.203 29.700 -0.092 0.000 0.967 31 E HN 0.318 nan 8.360 nan 0.000 0.435 32 N N 2.641 121.311 118.700 -0.050 0.000 2.425 32 N HA 0.217 4.959 4.740 0.004 0.000 0.268 32 N C -0.765 174.721 175.510 -0.041 0.000 0.991 32 N CA -0.130 52.901 53.050 -0.031 0.000 0.931 32 N CB 1.212 39.693 38.487 -0.010 0.000 1.130 32 N HN 0.497 nan 8.380 nan 0.000 0.493 37 F N 2.515 122.594 119.950 0.214 0.000 2.382 37 F HA 0.584 5.113 4.527 0.003 0.000 0.331 37 F C 1.410 177.216 175.800 0.010 0.000 1.121 37 F CA 0.978 59.045 58.000 0.113 0.000 1.183 37 F CB 0.319 39.431 39.000 0.187 0.000 1.207 37 F HN -0.125 nan 8.300 nan 0.000 0.555 38 G N 1.149 110.029 108.800 0.133 0.000 2.563 38 G HA2 0.518 4.480 3.960 0.004 0.000 0.283 38 G HA3 0.518 4.480 3.960 0.004 0.000 0.283 38 G C -2.645 172.320 174.900 0.109 0.000 1.309 38 G CA -1.265 43.871 45.100 0.061 0.000 1.022 38 G HN 0.393 nan 8.290 nan 0.000 0.501 39 P HA 0.291 nan 4.420 nan 0.000 0.277 39 P C -0.681 176.699 177.300 0.133 0.000 1.271 39 P CA -0.422 62.745 63.100 0.112 0.000 0.795 39 P CB 1.393 33.152 31.700 0.098 0.000 1.101 40 S N 1.118 116.927 115.700 0.181 0.000 2.269 40 S HA 0.345 4.817 4.470 0.004 0.000 0.194 40 S C -2.371 172.428 174.600 0.331 0.000 1.547 40 S CA -1.056 57.279 58.200 0.225 0.000 1.186 40 S CB 0.360 63.701 63.200 0.234 0.000 1.069 40 S HN 0.399 nan 8.310 nan 0.000 0.473 41 P HA 0.413 nan 4.420 nan 0.000 0.282 41 P C -1.187 176.535 177.300 0.703 0.000 1.249 41 P CA -0.418 62.935 63.100 0.423 0.000 0.806 41 P CB 0.665 32.597 31.700 0.386 0.000 0.984 42 Y N -0.694 119.870 120.300 0.440 0.000 2.644 42 Y HA 0.744 5.296 4.550 0.003 0.000 0.338 42 Y C -1.408 174.497 175.900 0.008 0.000 1.119 42 Y CA -1.541 56.689 58.100 0.217 0.000 1.060 42 Y CB 0.691 39.237 38.460 0.142 0.000 1.294 42 Y HN 0.064 nan 8.280 nan 0.000 0.472 43 V N 1.475 121.262 119.914 -0.212 0.000 2.513 43 V HA 0.399 4.522 4.120 0.004 0.000 0.299 43 V C -0.740 175.415 176.094 0.102 0.000 1.035 43 V CA -0.802 61.395 62.300 -0.172 0.000 0.889 43 V CB 1.540 33.113 31.823 -0.417 0.000 0.988 43 V HN 0.848 nan 8.190 nan 0.000 0.440 44 E N 3.181 123.501 120.200 0.200 0.000 2.158 44 E HA 0.614 4.966 4.350 0.004 0.000 0.271 44 E C -1.655 175.003 176.600 0.096 0.000 0.911 44 E CA -0.512 56.024 56.400 0.228 0.000 0.767 44 E CB 2.033 31.985 29.700 0.421 0.000 1.120 44 E HN 0.475 nan 8.360 nan 0.000 0.405 45 V N 3.882 123.797 119.914 0.001 0.000 2.427 45 V HA 0.403 4.525 4.120 0.004 0.000 0.286 45 V C 0.064 176.080 176.094 -0.130 0.000 1.034 45 V CA -0.559 61.619 62.300 -0.203 0.000 0.893 45 V CB 1.366 33.057 31.823 -0.220 0.000 0.982 45 V HN 0.847 nan 8.190 nan 0.000 0.452 46 T N 1.627 116.092 114.554 -0.147 0.000 2.863 46 T HA 0.828 5.180 4.350 0.004 0.000 0.285 46 T C -0.844 173.840 174.700 -0.027 0.000 1.009 46 T CA -0.926 61.145 62.100 -0.049 0.000 0.989 46 T CB 1.855 70.723 68.868 -0.001 0.000 1.004 46 T HN 0.827 nan 8.240 nan 0.000 0.455 47 V N 1.731 121.640 119.914 -0.009 0.000 2.966 47 V HA 0.383 4.505 4.120 0.004 0.000 0.288 47 V C -1.585 174.514 176.094 0.007 0.000 1.380 47 V CA -0.674 61.635 62.300 0.016 0.000 0.966 47 V CB 1.691 33.486 31.823 -0.046 0.000 1.115 47 V HN 1.071 nan 8.190 nan 0.000 0.436 48 D N 4.725 125.136 120.400 0.019 0.000 2.697 48 D HA -0.132 4.510 4.640 0.004 0.000 0.235 48 D C 1.152 177.451 176.300 -0.002 0.000 1.167 48 D CA 2.458 56.461 54.000 0.005 0.000 0.656 48 D CB -1.172 39.628 40.800 -0.001 0.000 1.025 48 D HN 1.967 nan 8.370 nan 0.000 0.419 49 G N -0.719 108.079 108.800 -0.003 0.000 2.179 49 G HA2 -0.349 3.614 3.960 0.004 0.000 0.260 49 G HA3 -0.349 3.614 3.960 0.004 0.000 0.260 49 G C 0.252 175.147 174.900 -0.007 0.000 0.977 49 G CA 0.623 45.719 45.100 -0.007 0.000 0.641 49 G HN 0.539 nan 8.290 nan 0.000 0.533 50 Q N -0.245 119.551 119.800 -0.008 0.000 2.297 50 Q HA 0.719 5.061 4.340 0.004 0.000 0.268 50 Q C -0.355 175.639 176.000 -0.010 0.000 1.045 50 Q CA -0.187 55.610 55.803 -0.010 0.000 0.861 50 Q CB 2.230 30.960 28.738 -0.014 0.000 1.344 50 Q HN 0.365 nan 8.270 nan 0.000 0.452 51 S N 1.086 116.782 115.700 -0.008 0.000 2.677 51 S HA 0.503 4.975 4.470 0.004 0.000 0.283 51 S C -1.588 173.011 174.600 -0.001 0.000 1.159 51 S CA -0.787 57.414 58.200 0.001 0.000 1.001 51 S CB 0.605 63.813 63.200 0.014 0.000 1.032 51 S HN 0.366 nan 8.310 nan 0.000 0.487 52 K N 3.338 123.739 120.400 0.002 0.000 2.378 52 K HA 0.527 4.849 4.320 0.004 0.000 0.252 52 K C -1.095 175.520 176.600 0.025 0.000 0.931 52 K CA -0.670 55.618 56.287 0.002 0.000 0.794 52 K CB 2.078 34.574 32.500 -0.006 0.000 1.181 52 K HN 0.629 nan 8.250 nan 0.000 0.425 53 K N 0.978 121.388 120.400 0.018 0.000 2.324 53 K HA 0.311 4.634 4.320 0.004 0.000 0.253 53 K C 0.078 176.676 176.600 -0.003 0.000 0.932 53 K CA -0.646 55.676 56.287 0.058 0.000 0.799 53 K CB 1.877 34.402 32.500 0.042 0.000 1.154 53 K HN 0.733 nan 8.250 nan 0.000 0.425 54 T N -0.739 113.804 114.554 -0.017 0.000 2.754 54 T HA 0.189 4.541 4.350 0.004 0.000 0.286 54 T C 0.421 175.100 174.700 -0.036 0.000 0.997 54 T CA -0.766 61.284 62.100 -0.083 0.000 0.982 54 T CB 0.687 69.343 68.868 -0.355 0.000 1.027 54 T HN 0.280 nan 8.240 nan 0.000 0.529 55 E N 0.795 121.011 120.200 0.027 0.000 2.369 55 E HA 0.260 4.612 4.350 0.004 0.000 0.255 55 E C 0.275 177.025 176.600 0.251 0.000 1.172 55 E CA -0.517 55.913 56.400 0.049 0.000 0.932 55 E CB 0.658 30.401 29.700 0.072 0.000 1.040 55 E HN 0.794 nan 8.360 nan 0.000 0.454 56 K N -0.782 119.746 120.400 0.213 0.000 2.090 56 K HA 0.504 4.827 4.320 0.004 0.000 0.249 56 K C -0.614 176.191 176.600 0.342 0.000 0.995 56 K CA -0.660 55.878 56.287 0.418 0.000 0.914 56 K CB 0.783 33.476 32.500 0.323 0.000 1.057 56 K HN 0.241 nan 8.250 nan 0.000 0.462 57 C N 1.567 121.052 119.300 0.308 0.000 2.376 57 C HA 0.415 4.877 4.460 0.004 0.000 0.335 57 C C -0.509 174.544 174.990 0.104 0.000 1.229 57 C CA -0.896 58.166 59.018 0.074 0.000 1.867 57 C CB 0.459 28.094 27.740 -0.175 0.000 2.319 57 C HN 0.793 nan 8.230 nan 0.000 0.515 58 N N 2.383 121.124 118.700 0.069 0.000 2.456 58 N HA 0.165 4.907 4.740 0.004 0.000 0.288 58 N C -0.001 175.550 175.510 0.068 0.000 1.059 58 N CA 0.051 53.154 53.050 0.088 0.000 0.946 58 N CB 0.614 39.146 38.487 0.075 0.000 1.150 58 N HN 0.783 nan 8.380 nan 0.000 0.479 59 N N 0.466 119.221 118.700 0.092 0.000 2.667 59 N HA -0.228 4.515 4.740 0.004 0.000 0.263 59 N C -1.455 174.085 175.510 0.049 0.000 1.038 59 N CA 0.896 54.005 53.050 0.097 0.000 0.749 59 N CB -0.699 37.868 38.487 0.133 0.000 0.892 59 N HN 0.638 nan 8.380 nan 0.000 0.546 60 T N 0.104 114.672 114.554 0.023 0.000 3.097 60 T HA 0.372 4.725 4.350 0.004 0.000 0.332 60 T C 0.144 174.822 174.700 -0.037 0.000 1.269 60 T CA -0.712 61.372 62.100 -0.027 0.000 1.076 60 T CB 0.624 69.453 68.868 -0.065 0.000 1.209 60 T HN 0.220 nan 8.240 nan 0.000 0.474 61 N N 1.879 120.546 118.700 -0.055 0.000 2.336 61 N HA 0.144 4.887 4.740 0.004 0.000 0.189 61 N C -0.079 175.386 175.510 -0.076 0.000 1.113 61 N CA 0.076 53.094 53.050 -0.053 0.000 0.858 61 N CB 0.704 39.157 38.487 -0.056 0.000 0.970 61 N HN 0.394 nan 8.380 nan 0.000 0.471 62 S N 1.784 117.419 115.700 -0.108 0.000 2.272 62 S HA 0.243 4.715 4.470 0.004 0.000 0.207 62 S C -2.590 171.868 174.600 -0.236 0.000 1.336 62 S CA -0.915 57.202 58.200 -0.139 0.000 1.259 62 S CB 1.422 64.559 63.200 -0.106 0.000 1.130 62 S HN 0.131 nan 8.310 nan 0.000 0.444 63 P HA 0.186 nan 4.420 nan 0.000 0.268 63 P C -0.863 175.959 177.300 -0.798 0.000 1.204 63 P CA -0.178 62.500 63.100 -0.704 0.000 0.768 63 P CB 0.586 31.603 31.700 -1.138 0.000 0.842 64 K N 2.949 122.969 120.400 -0.634 0.000 2.521 64 K HA 0.201 4.523 4.320 0.004 0.000 0.248 64 K C 0.399 176.824 176.600 -0.292 0.000 0.978 64 K CA -0.454 55.609 56.287 -0.374 0.000 0.947 64 K CB 1.342 33.737 32.500 -0.174 0.000 1.165 64 K HN 0.530 nan 8.250 nan 0.000 0.445 65 W N 1.541 122.862 121.300 0.036 0.000 2.574 65 W HA 0.047 4.709 4.660 0.003 0.000 0.282 65 W C 0.253 176.792 176.519 0.035 0.000 1.197 65 W CA 0.020 57.391 57.345 0.044 0.000 1.376 65 W CB 0.085 29.582 29.460 0.062 0.000 1.091 65 W HN 0.517 nan 8.180 nan 0.000 0.569 66 K N 1.050 121.625 120.400 0.292 0.000 3.156 66 K HA -0.268 4.054 4.320 0.004 0.000 0.266 66 K C 0.012 176.708 176.600 0.160 0.000 0.966 66 K CA 0.540 56.932 56.287 0.175 0.000 0.719 66 K CB -1.505 31.057 32.500 0.104 0.000 1.333 66 K HN 0.305 nan 8.250 nan 0.000 0.468 67 Q N 0.999 120.912 119.800 0.188 0.000 2.333 67 Q HA 0.289 4.631 4.340 0.004 0.000 0.265 67 Q C -2.498 173.550 176.000 0.080 0.000 0.989 67 Q CA -2.341 53.538 55.803 0.128 0.000 0.842 67 Q CB 1.701 30.521 28.738 0.137 0.000 1.262 67 Q HN -0.051 nan 8.270 nan 0.000 0.451 68 P HA 0.209 nan 4.420 nan 0.000 0.281 68 P C -1.033 176.288 177.300 0.035 0.000 1.252 68 P CA -0.032 63.096 63.100 0.047 0.000 0.778 68 P CB 1.111 32.835 31.700 0.041 0.000 0.895 69 L N 2.266 123.509 121.223 0.033 0.000 2.309 69 L HA 0.664 5.006 4.340 0.004 0.000 0.261 69 L C 0.713 177.597 176.870 0.023 0.000 1.021 69 L CA -0.703 54.151 54.840 0.023 0.000 0.823 69 L CB 2.419 44.490 42.059 0.021 0.000 1.366 69 L HN 0.374 nan 8.230 nan 0.000 0.423 70 T N -0.912 113.650 114.554 0.014 0.000 2.908 70 T HA 0.823 5.176 4.350 0.004 0.000 0.290 70 T C -0.608 174.095 174.700 0.005 0.000 1.034 70 T CA -0.732 61.376 62.100 0.013 0.000 1.010 70 T CB 2.017 70.891 68.868 0.010 0.000 1.068 70 T HN 0.535 nan 8.240 nan 0.000 0.481 71 V N -0.801 119.115 119.914 0.003 0.000 3.114 71 V HA 0.686 4.808 4.120 0.004 0.000 0.308 71 V C -1.193 174.900 176.094 -0.002 0.000 1.168 71 V CA -1.336 60.960 62.300 -0.006 0.000 1.015 71 V CB 1.927 33.738 31.823 -0.019 0.000 1.050 71 V HN 0.898 nan 8.190 nan 0.000 0.433 72 I N 4.278 124.846 120.570 -0.005 0.000 2.307 72 I HA 0.663 4.835 4.170 0.004 0.000 0.289 72 I C 0.168 176.283 176.117 -0.004 0.000 1.021 72 I CA -0.208 61.090 61.300 -0.002 0.000 1.224 72 I CB 0.945 38.943 38.000 -0.003 0.000 1.376 72 I HN 0.827 nan 8.210 nan 0.000 0.470 73 V N 3.166 123.080 119.914 -0.000 0.000 3.160 73 V HA 0.868 4.990 4.120 0.004 0.000 0.310 73 V C -0.034 176.061 176.094 0.002 0.000 1.181 73 V CA -0.672 61.627 62.300 -0.001 0.000 1.047 73 V CB 1.835 33.659 31.823 0.001 0.000 1.068 73 V HN 0.735 nan 8.190 nan 0.000 0.441 74 T N -2.181 112.373 114.554 -0.001 0.000 2.948 74 T HA 0.652 5.004 4.350 0.004 0.000 0.285 74 T C -2.159 172.547 174.700 0.009 0.000 1.019 74 T CA -1.937 60.162 62.100 -0.002 0.000 1.013 74 T CB 1.581 70.437 68.868 -0.020 0.000 1.117 74 T HN 0.536 nan 8.240 nan 0.000 0.533 75 P HA 0.011 nan 4.420 nan 0.000 0.223 75 P C 1.135 178.471 177.300 0.059 0.000 1.144 75 P CA 0.556 63.697 63.100 0.068 0.000 0.783 75 P CB -0.196 31.555 31.700 0.085 0.000 0.771 76 V N -5.928 113.955 119.914 -0.052 0.000 3.319 76 V HA 0.283 4.406 4.120 0.004 0.000 0.317 76 V C 0.548 176.626 176.094 -0.027 0.000 1.411 76 V CA -0.342 61.903 62.300 -0.092 0.000 1.112 76 V CB -0.656 31.027 31.823 -0.234 0.000 1.031 76 V HN -0.170 nan 8.190 nan 0.000 0.448 77 S N 1.562 117.259 115.700 -0.006 0.000 2.584 77 S HA 0.418 4.891 4.470 0.004 0.000 0.270 77 S C 0.012 174.603 174.600 -0.016 0.000 1.346 77 S CA -0.072 58.123 58.200 -0.008 0.000 1.018 77 S CB 0.663 63.858 63.200 -0.009 0.000 0.899 77 S HN 0.642 nan 8.310 nan 0.000 0.542 78 K N 1.728 122.103 120.400 -0.042 0.000 2.358 78 K HA 0.440 4.763 4.320 0.004 0.000 0.260 78 K C -1.048 175.376 176.600 -0.293 0.000 0.956 78 K CA -0.322 55.880 56.287 -0.141 0.000 0.834 78 K CB 1.236 33.668 32.500 -0.114 0.000 1.102 78 K HN 0.429 nan 8.250 nan 0.000 0.431 79 L N 4.039 125.064 121.223 -0.331 0.000 2.312 79 L HA 0.346 4.689 4.340 0.004 0.000 0.281 79 L C 0.024 176.484 176.870 -0.684 0.000 1.070 79 L CA -0.638 53.950 54.840 -0.420 0.000 0.805 79 L CB 0.574 42.465 42.059 -0.280 0.000 1.174 79 L HN 0.493 nan 8.230 nan 0.000 0.434 80 H N 3.393 122.214 119.070 -0.416 0.000 2.529 80 H HA 0.436 4.994 4.556 0.004 0.000 0.348 80 H C -1.167 173.849 175.328 -0.520 0.000 1.079 80 H CA -0.440 55.432 56.048 -0.293 0.000 1.198 80 H CB 1.877 31.557 29.762 -0.138 0.000 1.521 80 H HN 0.309 nan 8.280 nan 0.000 0.514 81 F N 1.584 121.569 119.950 0.059 0.000 2.495 81 F HA 0.512 5.041 4.527 0.003 0.000 0.327 81 F C 0.543 176.310 175.800 -0.056 0.000 1.103 81 F CA -0.741 57.257 58.000 -0.004 0.000 0.949 81 F CB 1.772 40.750 39.000 -0.036 0.000 1.142 81 F HN 0.195 nan 8.300 nan 0.000 0.457 82 R N 1.577 122.111 120.500 0.056 0.000 2.628 82 R HA 0.706 5.048 4.340 0.004 0.000 0.288 82 R C -1.733 174.415 176.300 -0.253 0.000 0.980 82 R CA -1.001 54.974 56.100 -0.210 0.000 0.891 82 R CB 2.642 32.705 30.300 -0.396 0.000 1.188 82 R HN 0.407 nan 8.270 nan 0.000 0.450 83 V N 3.126 122.847 119.914 -0.321 0.000 2.347 83 V HA 0.377 4.499 4.120 0.004 0.000 0.280 83 V C -0.826 175.051 176.094 -0.361 0.000 1.021 83 V CA -0.679 61.487 62.300 -0.223 0.000 0.847 83 V CB 0.897 32.687 31.823 -0.056 0.000 0.990 83 V HN 0.644 nan 8.190 nan 0.000 0.444 84 W N 2.276 123.337 121.300 -0.399 0.000 2.639 84 W HA 0.641 5.302 4.660 0.002 0.000 0.347 84 W C 0.419 176.760 176.519 -0.298 0.000 1.067 84 W CA -0.507 56.575 57.345 -0.438 0.000 1.218 84 W CB 1.868 30.776 29.460 -0.921 0.000 1.393 84 W HN 0.448 nan 8.180 nan 0.000 0.557 85 S N 1.322 117.155 115.700 0.222 0.000 2.437 85 S HA 0.227 4.699 4.470 0.004 0.000 0.305 85 S C -0.855 173.961 174.600 0.360 0.000 1.109 85 S CA -0.574 57.782 58.200 0.259 0.000 1.099 85 S CB 0.075 63.383 63.200 0.181 0.000 1.004 85 S HN 0.457 nan 8.310 nan 0.000 0.475 86 H N 3.681 122.960 119.070 0.348 0.000 2.652 86 H HA 0.448 5.006 4.556 0.004 0.000 0.349 86 H C -0.335 175.099 175.328 0.177 0.000 1.099 86 H CA 0.374 56.608 56.048 0.309 0.000 1.417 86 H CB 0.530 30.454 29.762 0.270 0.000 1.457 86 H HN 0.502 nan 8.280 nan 0.000 0.568 87 Q N 3.302 122.743 119.800 -0.599 0.000 2.359 87 Q HA 0.197 4.539 4.340 0.004 0.000 0.274 87 Q C 0.296 175.951 176.000 -0.574 0.000 1.074 87 Q CA -0.737 54.793 55.803 -0.455 0.000 0.810 87 Q CB 2.235 30.892 28.738 -0.135 0.000 1.342 87 Q HN 0.790 nan 8.270 nan 0.000 0.427 88 T N 0.989 115.342 114.554 -0.335 0.000 2.851 88 T HA 0.095 4.447 4.350 0.004 0.000 0.262 88 T C 1.486 176.144 174.700 -0.069 0.000 1.043 88 T CA 0.992 63.005 62.100 -0.145 0.000 1.140 88 T CB 0.170 69.008 68.868 -0.051 0.000 0.872 88 T HN 0.359 nan 8.240 nan 0.000 0.446 89 L N 0.689 121.875 121.223 -0.061 0.000 2.640 89 L HA 0.340 4.682 4.340 0.004 0.000 0.230 89 L C 0.671 177.531 176.870 -0.016 0.000 1.123 89 L CA -0.021 54.803 54.840 -0.027 0.000 0.900 89 L CB 0.003 42.051 42.059 -0.019 0.000 1.146 89 L HN 0.288 nan 8.230 nan 0.000 0.484 90 K N -2.258 118.131 120.400 -0.019 0.000 2.373 90 K HA 0.356 4.678 4.320 0.004 0.000 0.274 90 K C -0.443 176.160 176.600 0.005 0.000 1.024 90 K CA -0.783 55.504 56.287 0.001 0.000 0.867 90 K CB 1.027 33.535 32.500 0.013 0.000 1.524 90 K HN -0.250 nan 8.250 nan 0.000 0.406 91 S N 0.729 116.444 115.700 0.025 0.000 2.558 91 S HA -0.014 4.458 4.470 0.004 0.000 0.291 91 S C -0.344 174.301 174.600 0.074 0.000 1.306 91 S CA -0.087 58.137 58.200 0.040 0.000 1.056 91 S CB -0.242 62.999 63.200 0.069 0.000 0.836 91 S HN 0.461 nan 8.310 nan 0.000 0.504 92 D N 2.102 122.550 120.400 0.080 0.000 2.423 92 D HA 0.163 4.805 4.640 0.004 0.000 0.238 92 D C -0.211 176.314 176.300 0.374 0.000 1.142 92 D CA 0.098 54.217 54.000 0.197 0.000 0.884 92 D CB 0.585 41.495 40.800 0.183 0.000 1.199 92 D HN 0.283 nan 8.370 nan 0.000 0.438 93 V N 2.648 122.777 119.914 0.357 0.000 2.407 93 V HA 0.094 4.216 4.120 0.004 0.000 0.278 93 V C 0.189 176.434 176.094 0.253 0.000 1.037 93 V CA -0.892 61.577 62.300 0.281 0.000 0.900 93 V CB 1.397 33.310 31.823 0.149 0.000 0.983 93 V HN 0.319 nan 8.190 nan 0.000 0.459 94 L N 6.109 127.345 121.223 0.022 0.000 2.385 94 L HA 0.253 4.595 4.340 0.004 0.000 0.281 94 L C 0.777 177.501 176.870 -0.243 0.000 1.106 94 L CA 0.700 55.263 54.840 -0.461 0.000 0.856 94 L CB 0.100 41.763 42.059 -0.659 0.000 1.186 94 L HN 0.598 nan 8.230 nan 0.000 0.453 95 L N 4.596 125.684 121.223 -0.226 0.000 2.127 95 L HA 0.350 4.692 4.340 0.004 0.000 0.203 95 L C 1.156 177.945 176.870 -0.134 0.000 1.080 95 L CA 0.679 55.447 54.840 -0.120 0.000 0.768 95 L CB -0.528 41.495 42.059 -0.060 0.000 0.924 95 L HN 0.809 nan 8.230 nan 0.000 0.444 96 G N -1.062 107.626 108.800 -0.187 0.000 2.506 96 G HA2 0.473 4.435 3.960 0.004 0.000 0.292 96 G HA3 0.473 4.435 3.960 0.004 0.000 0.292 96 G C -1.374 173.437 174.900 -0.148 0.000 1.425 96 G CA 0.045 45.063 45.100 -0.136 0.000 0.788 96 G HN -0.034 nan 8.290 nan 0.000 0.490 97 T N -2.659 111.844 114.554 -0.084 0.000 2.896 97 T HA 0.972 5.324 4.350 0.004 0.000 0.297 97 T C -0.209 174.507 174.700 0.027 0.000 1.108 97 T CA 0.073 62.151 62.100 -0.036 0.000 1.004 97 T CB 1.910 70.755 68.868 -0.040 0.000 1.159 97 T HN 2.292 nan 8.240 nan 0.000 0.499 98 A N 0.431 123.318 122.820 0.112 0.000 2.583 98 A HA 1.054 5.376 4.320 0.004 0.000 0.289 98 A C -1.076 176.656 177.584 0.247 0.000 1.151 98 A CA -0.677 51.437 52.037 0.129 0.000 0.695 98 A CB 1.180 20.212 19.000 0.053 0.000 1.290 98 A HN 1.971 nan 8.150 nan 0.000 0.419 99 A N -0.713 122.220 122.820 0.188 0.000 2.572 99 A HA 0.806 5.128 4.320 0.004 0.000 0.295 99 A C -1.952 175.701 177.584 0.115 0.000 1.072 99 A CA -0.388 51.726 52.037 0.128 0.000 0.691 99 A CB 1.616 20.627 19.000 0.018 0.000 1.291 99 A HN 2.082 nan 8.150 nan 0.000 0.404 100 L N 1.153 122.427 121.223 0.085 0.000 2.516 100 L HA 0.540 4.882 4.340 0.004 0.000 0.267 100 L C -1.437 175.442 176.870 0.015 0.000 0.957 100 L CA -0.201 54.691 54.840 0.087 0.000 0.860 100 L CB 2.006 44.183 42.059 0.198 0.000 1.265 100 L HN 0.732 nan 8.230 nan 0.000 0.403 101 D N 4.515 124.925 120.400 0.016 0.000 2.295 101 D HA 0.215 4.857 4.640 0.004 0.000 0.248 101 D C 1.249 177.583 176.300 0.056 0.000 1.154 101 D CA 0.076 54.092 54.000 0.026 0.000 0.857 101 D CB 1.053 41.881 40.800 0.047 0.000 1.117 101 D HN 0.656 nan 8.370 nan 0.000 0.468 102 I N 3.630 124.238 120.570 0.063 0.000 2.394 102 I HA -0.276 3.896 4.170 0.004 0.000 0.251 102 I C 1.617 177.813 176.117 0.132 0.000 1.136 102 I CA 0.672 62.019 61.300 0.079 0.000 1.425 102 I CB -0.154 37.886 38.000 0.066 0.000 1.079 102 I HN 0.509 nan 8.210 nan 0.000 0.425 103 Y N 1.948 122.247 120.300 -0.002 0.000 2.200 103 Y HA -0.210 4.342 4.550 0.004 0.000 0.290 103 Y C 2.507 178.407 175.900 0.001 0.000 1.137 103 Y CA 1.382 59.482 58.100 -0.000 0.000 1.163 103 Y CB -0.148 38.311 38.460 -0.001 0.000 0.988 103 Y HN 0.123 nan 8.280 nan 0.000 0.518 104 E N -0.759 119.458 120.200 0.028 0.000 2.110 104 E HA -0.151 4.201 4.350 0.004 0.000 0.193 104 E C 2.146 178.709 176.600 -0.062 0.000 0.988 104 E CA 1.759 58.123 56.400 -0.059 0.000 0.804 104 E CB -0.704 28.994 29.700 -0.004 0.000 0.745 104 E HN 0.461 nan 8.360 nan 0.000 0.458 105 T N 2.117 116.662 114.554 -0.015 0.000 2.746 105 T HA -0.100 4.252 4.350 0.004 0.000 0.267 105 T C 2.200 176.881 174.700 -0.031 0.000 1.039 105 T CA 0.823 62.916 62.100 -0.013 0.000 1.142 105 T CB -0.306 68.572 68.868 0.017 0.000 0.866 105 T HN 0.071 nan 8.240 nan 0.000 0.444 106 L N 0.558 121.761 121.223 -0.034 0.000 2.012 106 L HA -0.173 4.169 4.340 0.004 0.000 0.210 106 L C 2.700 179.506 176.870 -0.106 0.000 1.073 106 L CA 1.560 56.370 54.840 -0.050 0.000 0.748 106 L CB -0.481 41.565 42.059 -0.022 0.000 0.891 106 L HN 0.237 nan 8.230 nan 0.000 0.431 107 K N -0.202 120.083 120.400 -0.191 0.000 2.113 107 K HA -0.193 4.130 4.320 0.004 0.000 0.208 107 K C 2.196 178.733 176.600 -0.105 0.000 1.047 107 K CA 1.815 57.989 56.287 -0.189 0.000 0.928 107 K CB -0.315 32.037 32.500 -0.246 0.000 0.716 107 K HN 0.403 nan 8.250 nan 0.000 0.446 108 S N 0.294 115.946 115.700 -0.081 0.000 2.515 108 S HA -0.087 4.385 4.470 0.004 0.000 0.231 108 S C 1.062 175.639 174.600 -0.039 0.000 0.987 108 S CA 0.656 58.825 58.200 -0.052 0.000 0.936 108 S CB -0.025 63.151 63.200 -0.040 0.000 0.766 108 S HN 0.232 nan 8.310 nan 0.000 0.528 109 N N 0.955 119.631 118.700 -0.040 0.000 2.571 109 N HA 0.112 4.854 4.740 0.004 0.000 0.298 109 N C -0.559 174.937 175.510 -0.024 0.000 1.671 109 N CA -0.060 52.975 53.050 -0.026 0.000 0.900 109 N CB -0.083 38.394 38.487 -0.016 0.000 1.365 109 N HN 0.254 nan 8.380 nan 0.000 0.493 110 N N 1.684 120.365 118.700 -0.031 0.000 2.721 110 N HA -0.204 4.538 4.740 0.004 0.000 0.249 110 N C -0.016 175.482 175.510 -0.020 0.000 1.072 110 N CA 0.801 53.836 53.050 -0.025 0.000 0.710 110 N CB -0.707 37.770 38.487 -0.016 0.000 0.993 110 N HN 0.437 nan 8.380 nan 0.000 0.547 111 M N -3.739 115.843 119.600 -0.029 0.000 2.818 111 M HA -0.266 4.216 4.480 0.004 0.000 0.194 111 M C -0.006 176.296 176.300 0.004 0.000 0.586 111 M CA 1.343 56.634 55.300 -0.015 0.000 0.664 111 M CB -2.295 30.301 32.600 -0.007 0.000 2.418 111 M HN 0.602 nan 8.290 nan 0.000 0.517 112 K N 0.541 120.941 120.400 0.001 0.000 2.581 112 K HA 0.615 4.937 4.320 0.004 0.000 0.249 112 K C -0.885 175.720 176.600 0.008 0.000 0.966 112 K CA -0.556 55.736 56.287 0.008 0.000 0.811 112 K CB 1.416 33.920 32.500 0.007 0.000 1.223 112 K HN 0.266 nan 8.250 nan 0.000 0.438 113 L N 4.694 125.926 121.223 0.014 0.000 2.328 113 L HA 0.312 4.654 4.340 0.004 0.000 0.280 113 L C -0.430 176.449 176.870 0.015 0.000 1.111 113 L CA -0.149 54.700 54.840 0.015 0.000 0.909 113 L CB 0.673 42.745 42.059 0.023 0.000 1.277 113 L HN 0.567 nan 8.230 nan 0.000 0.433 114 E N 3.878 124.085 120.200 0.011 0.000 2.102 114 E HA 0.194 4.546 4.350 0.004 0.000 0.263 114 E C -0.486 176.120 176.600 0.011 0.000 0.894 114 E CA -0.485 55.921 56.400 0.011 0.000 0.746 114 E CB 0.999 30.704 29.700 0.008 0.000 1.129 114 E HN 0.425 nan 8.360 nan 0.000 0.416 115 E N 0.484 120.692 120.200 0.014 0.000 2.228 115 E HA -0.196 4.156 4.350 0.004 0.000 0.213 115 E C -0.705 175.901 176.600 0.011 0.000 1.282 115 E CA 0.069 56.477 56.400 0.014 0.000 0.707 115 E CB -0.870 28.838 29.700 0.013 0.000 1.150 115 E HN 0.176 nan 8.360 nan 0.000 0.362 116 V N 1.641 121.562 119.914 0.011 0.000 2.432 116 V HA 0.145 4.267 4.120 0.004 0.000 0.271 116 V C 0.666 176.763 176.094 0.005 0.000 1.046 116 V CA -0.444 61.859 62.300 0.006 0.000 0.945 116 V CB 1.538 33.364 31.823 0.006 0.000 0.992 116 V HN 0.092 nan 8.190 nan 0.000 0.471 117 V N 6.368 126.281 119.914 -0.000 0.000 2.465 117 V HA 0.476 4.598 4.120 0.004 0.000 0.279 117 V C -0.035 176.049 176.094 -0.016 0.000 1.045 117 V CA -0.295 62.002 62.300 -0.005 0.000 0.938 117 V CB 1.651 33.471 31.823 -0.003 0.000 0.986 117 V HN 0.620 nan 8.190 nan 0.000 0.467 118 V N 3.479 123.375 119.914 -0.031 0.000 2.686 118 V HA 0.462 4.585 4.120 0.004 0.000 0.306 118 V C -0.058 175.994 176.094 -0.071 0.000 1.065 118 V CA -0.472 61.801 62.300 -0.045 0.000 0.894 118 V CB 2.316 34.110 31.823 -0.048 0.000 1.004 118 V HN 0.880 nan 8.190 nan 0.000 0.424 119 T N 6.157 120.674 114.554 -0.062 0.000 2.829 119 T HA 0.736 5.088 4.350 0.004 0.000 0.282 119 T C -0.451 174.199 174.700 -0.082 0.000 0.990 119 T CA -0.290 61.767 62.100 -0.072 0.000 1.028 119 T CB 0.884 69.724 68.868 -0.045 0.000 0.951 119 T HN 0.390 nan 8.240 nan 0.000 0.460 120 L N 2.797 123.953 121.223 -0.111 0.000 2.362 120 L HA 0.479 4.821 4.340 0.004 0.000 0.271 120 L C 0.052 176.879 176.870 -0.072 0.000 1.002 120 L CA -1.351 53.428 54.840 -0.101 0.000 0.818 120 L CB 1.694 43.651 42.059 -0.170 0.000 1.298 120 L HN 0.353 nan 8.230 nan 0.000 0.420 121 Q N 2.810 122.583 119.800 -0.046 0.000 2.352 121 Q HA 0.426 4.768 4.340 0.004 0.000 0.260 121 Q C -0.663 175.319 176.000 -0.030 0.000 0.976 121 Q CA 0.019 55.802 55.803 -0.033 0.000 0.881 121 Q CB 1.526 30.251 28.738 -0.022 0.000 1.235 121 Q HN 0.466 nan 8.270 nan 0.000 0.419 122 L N 1.097 122.304 121.223 -0.027 0.000 2.282 122 L HA 0.518 4.860 4.340 0.004 0.000 0.288 122 L C 0.744 177.600 176.870 -0.023 0.000 1.033 122 L CA -0.678 54.147 54.840 -0.025 0.000 0.807 122 L CB 1.549 43.592 42.059 -0.026 0.000 1.209 122 L HN 0.601 nan 8.230 nan 0.000 0.423 123 G N 1.555 110.341 108.800 -0.022 0.000 2.367 123 G HA2 0.509 4.471 3.960 0.004 0.000 0.314 123 G HA3 0.509 4.471 3.960 0.004 0.000 0.314 123 G C 0.087 174.965 174.900 -0.037 0.000 1.130 123 G CA -0.429 44.657 45.100 -0.023 0.000 0.864 123 G HN 0.706 nan 8.290 nan 0.000 0.486 124 G N 0.360 109.140 108.800 -0.034 0.000 2.544 124 G HA2 0.271 4.233 3.960 0.004 0.000 0.242 124 G HA3 0.271 4.233 3.960 0.004 0.000 0.242 124 G C 0.600 175.469 174.900 -0.051 0.000 1.247 124 G CA 0.317 45.392 45.100 -0.042 0.000 0.840 124 G HN 0.590 nan 8.290 nan 0.000 0.578 125 D N 1.273 121.634 120.400 -0.066 0.000 2.087 125 D HA -0.081 4.562 4.640 0.004 0.000 0.201 125 D C 2.723 178.997 176.300 -0.043 0.000 0.980 125 D CA 2.352 56.308 54.000 -0.073 0.000 0.849 125 D CB -0.229 40.513 40.800 -0.098 0.000 1.001 125 D HN 0.457 nan 8.370 nan 0.000 0.452 126 K N -0.129 120.252 120.400 -0.032 0.000 2.063 126 K HA -0.067 4.255 4.320 0.004 0.000 0.208 126 K C 1.329 177.920 176.600 -0.016 0.000 1.048 126 K CA 1.832 58.108 56.287 -0.018 0.000 0.928 126 K CB -0.622 31.872 32.500 -0.011 0.000 0.713 126 K HN 0.345 nan 8.250 nan 0.000 0.442 127 E N -0.542 119.648 120.200 -0.018 0.000 2.489 127 E HA 0.296 4.648 4.350 0.004 0.000 0.232 127 E C -2.304 174.285 176.600 -0.017 0.000 0.990 127 E CA -2.617 53.774 56.400 -0.015 0.000 0.768 127 E CB 1.744 31.437 29.700 -0.011 0.000 1.270 127 E HN 0.013 nan 8.360 nan 0.000 0.423 128 P HA -0.273 nan 4.420 nan 0.000 0.220 128 P C 0.973 178.266 177.300 -0.011 0.000 1.155 128 P CA 2.126 65.217 63.100 -0.015 0.000 0.880 128 P CB 0.051 31.745 31.700 -0.010 0.000 0.790 129 T N -4.064 110.485 114.554 -0.009 0.000 3.035 129 T HA -0.038 4.315 4.350 0.004 0.000 0.268 129 T C 0.629 175.323 174.700 -0.009 0.000 1.109 129 T CA 0.519 62.614 62.100 -0.007 0.000 1.119 129 T CB -0.549 68.315 68.868 -0.006 0.000 0.900 129 T HN 0.220 nan 8.240 nan 0.000 0.503 130 E N 1.763 121.955 120.200 -0.012 0.000 2.227 130 E HA 0.295 4.647 4.350 0.004 0.000 0.282 130 E C -0.675 175.915 176.600 -0.016 0.000 1.015 130 E CA -0.382 56.010 56.400 -0.013 0.000 0.823 130 E CB 1.007 30.699 29.700 -0.013 0.000 1.081 130 E HN 0.102 nan 8.360 nan 0.000 0.396 131 T N 3.184 117.729 114.554 -0.015 0.000 2.794 131 T HA 0.120 4.472 4.350 0.004 0.000 0.296 131 T C 1.021 175.710 174.700 -0.019 0.000 0.949 131 T CA -0.205 61.885 62.100 -0.017 0.000 1.101 131 T CB 0.145 69.003 68.868 -0.016 0.000 0.905 131 T HN 0.419 nan 8.240 nan 0.000 0.516 132 I N 0.445 121.002 120.570 -0.021 0.000 4.057 132 I HA 0.639 4.811 4.170 0.004 0.000 0.334 132 I C 0.856 176.962 176.117 -0.018 0.000 1.308 132 I CA -0.078 61.209 61.300 -0.021 0.000 1.125 132 I CB 0.015 38.001 38.000 -0.025 0.000 1.034 132 I HN 0.730 nan 8.210 nan 0.000 0.401 133 G N 0.614 109.403 108.800 -0.017 0.000 2.333 133 G HA2 0.413 4.375 3.960 0.004 0.000 0.288 133 G HA3 0.413 4.375 3.960 0.004 0.000 0.288 133 G C -2.266 172.625 174.900 -0.015 0.000 1.286 133 G CA -0.182 44.910 45.100 -0.013 0.000 0.865 133 G HN 0.474 nan 8.290 nan 0.000 0.506 134 D N -1.793 118.601 120.400 -0.010 0.000 2.570 134 D HA 0.727 5.369 4.640 0.004 0.000 0.244 134 D C -1.175 175.122 176.300 -0.006 0.000 1.178 134 D CA -0.757 53.232 54.000 -0.019 0.000 0.881 134 D CB 2.317 43.102 40.800 -0.025 0.000 1.453 134 D HN 0.835 nan 8.370 nan 0.000 0.447 135 L N -0.015 121.186 121.223 -0.037 0.000 2.436 135 L HA 0.704 5.047 4.340 0.004 0.000 0.268 135 L C -1.547 175.277 176.870 -0.078 0.000 0.974 135 L CA -0.194 54.627 54.840 -0.032 0.000 0.826 135 L CB 2.209 44.201 42.059 -0.112 0.000 1.291 135 L HN 0.558 nan 8.230 nan 0.000 0.406 136 S N 5.833 121.522 115.700 -0.017 0.000 2.472 136 S HA 0.860 5.332 4.470 0.004 0.000 0.303 136 S C -0.466 174.114 174.600 -0.033 0.000 1.099 136 S CA -0.526 57.653 58.200 -0.034 0.000 1.077 136 S CB 1.111 64.313 63.200 0.003 0.000 1.031 136 S HN 0.674 nan 8.310 nan 0.000 0.487 137 I N -1.166 119.362 120.570 -0.071 0.000 3.074 137 I HA 0.813 4.985 4.170 0.004 0.000 0.310 137 I C -1.233 174.878 176.117 -0.010 0.000 1.153 137 I CA -0.986 60.287 61.300 -0.045 0.000 0.993 137 I CB 1.902 39.835 38.000 -0.112 0.000 1.237 137 I HN 0.646 nan 8.210 nan 0.000 0.443 138 C N 4.795 124.107 119.300 0.020 0.000 2.396 138 C HA 0.727 5.189 4.460 0.004 0.000 0.321 138 C C -0.594 174.419 174.990 0.037 0.000 1.233 138 C CA -0.415 58.618 59.018 0.024 0.000 1.440 138 C CB 0.606 28.363 27.740 0.028 0.000 2.110 138 C HN 0.737 nan 8.230 nan 0.000 0.473 139 L N 4.766 126.010 121.223 0.034 0.000 2.329 139 L HA 0.665 5.007 4.340 0.004 0.000 0.279 139 L C -0.768 176.122 176.870 0.032 0.000 1.014 139 L CA -0.068 54.798 54.840 0.043 0.000 0.814 139 L CB 1.790 43.877 42.059 0.046 0.000 1.257 139 L HN 0.683 nan 8.230 nan 0.000 0.424 140 D N 0.971 121.390 120.400 0.033 0.000 2.837 140 D HA 0.564 5.206 4.640 0.004 0.000 0.220 140 D C 0.019 176.334 176.300 0.025 0.000 1.236 140 D CA 0.473 54.489 54.000 0.026 0.000 0.838 140 D CB 2.075 42.889 40.800 0.024 0.000 1.647 140 D HN 0.721 nan 8.370 nan 0.000 0.486 141 G N 1.607 110.420 108.800 0.022 0.000 2.226 141 G HA2 0.071 4.034 3.960 0.004 0.000 0.176 141 G HA3 0.071 4.034 3.960 0.004 0.000 0.176 141 G C -0.938 173.975 174.900 0.021 0.000 1.042 141 G CA -0.048 45.063 45.100 0.020 0.000 0.732 141 G HN 0.758 nan 8.290 nan 0.000 0.494 142 L N -0.061 121.176 121.223 0.023 0.000 2.493 142 L HA 0.853 5.195 4.340 0.004 0.000 0.265 142 L C -0.595 176.291 176.870 0.027 0.000 0.954 142 L CA -0.428 54.427 54.840 0.026 0.000 0.844 142 L CB 1.838 43.916 42.059 0.032 0.000 1.302 142 L HN 0.592 nan 8.230 nan 0.000 0.405 143 Q N 3.518 123.335 119.800 0.028 0.000 2.501 143 Q HA 0.699 5.041 4.340 0.004 0.000 0.288 143 Q C -2.005 174.017 176.000 0.038 0.000 1.051 143 Q CA -1.080 54.741 55.803 0.029 0.000 0.788 143 Q CB 2.589 31.339 28.738 0.021 0.000 1.469 143 Q HN 0.601 nan 8.270 nan 0.000 0.416 144 L N 2.170 123.419 121.223 0.044 0.000 2.345 144 L HA 0.585 4.927 4.340 0.004 0.000 0.274 144 L C -1.330 175.565 176.870 0.042 0.000 0.999 144 L CA 0.518 55.391 54.840 0.055 0.000 0.849 144 L CB 0.720 42.838 42.059 0.098 0.000 1.220 144 L HN 0.882 nan 8.230 nan 0.000 0.422 145 E N 0.000 120.220 120.200 0.033 0.000 2.725 145 E HA 0.000 4.352 4.350 0.004 0.000 0.291 145 E CA 0.000 56.415 56.400 0.024 0.000 0.976 145 E CB 0.000 29.715 29.700 0.025 0.000 0.812 145 E HN 0.000 nan 8.360 nan 0.000 0.440