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 1oc9_1_A DATA FIRST_RESID 15 DATA SEQUENCE HMSGLKKFFP YSTNVLKGAA ADIALPSLAG KTVFFYFSAS WCPPCRAFTP DATA SEQUENCE QLIDFYKAHA ESKNFEVMLI SWDESAEDFK DYYAKMPWLA LPFEDRKGME DATA SEQUENCE FLTTGFDVKS IPTLVGVEAD SGNIITTQAR TMVVKDPEAK DFPWPNVEAK DATA SEQUENCE K 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 15 H HA 0.000 nan 4.556 nan 0.000 0.296 15 H C 0.000 175.353 175.328 0.042 0.000 0.993 15 H CA 0.000 56.066 56.048 0.030 0.000 1.023 15 H CB 0.000 29.779 29.762 0.028 0.000 1.292 16 M N 3.073 122.430 119.600 -0.405 0.000 2.879 16 M HA -0.225 4.255 4.480 -0.000 0.000 0.210 16 M C 1.397 177.651 176.300 -0.076 0.000 0.550 16 M CA 1.218 56.352 55.300 -0.277 0.000 0.732 16 M CB -2.603 29.793 32.600 -0.340 0.000 2.662 16 M HN 0.691 nan 8.290 nan 0.000 0.516 17 S N -1.246 114.425 115.700 -0.049 0.000 2.419 17 S HA -0.028 4.442 4.470 -0.000 0.000 0.235 17 S C 1.843 176.424 174.600 -0.032 0.000 1.019 17 S CA 1.416 59.605 58.200 -0.019 0.000 0.982 17 S CB -0.496 62.695 63.200 -0.015 0.000 0.789 17 S HN 0.703 nan 8.310 nan 0.000 0.490 18 G N 1.983 110.768 108.800 -0.025 0.000 2.453 18 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.215 18 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.215 18 G C 1.316 176.206 174.900 -0.016 0.000 1.201 18 G CA 0.910 45.988 45.100 -0.036 0.000 0.784 18 G HN 0.463 nan 8.290 nan 0.000 0.545 19 L N 0.423 121.734 121.223 0.146 0.000 2.131 19 L HA 0.112 4.452 4.340 -0.000 0.000 0.210 19 L C 2.634 179.748 176.870 0.405 0.000 1.092 19 L CA 1.850 56.924 54.840 0.390 0.000 0.759 19 L CB -0.363 41.913 42.059 0.361 0.000 0.903 19 L HN 0.117 nan 8.230 nan 0.000 0.435 20 K N -0.803 119.722 120.400 0.208 0.000 2.211 20 K HA -0.117 4.203 4.320 -0.000 0.000 0.203 20 K C 1.938 178.593 176.600 0.091 0.000 1.050 20 K CA 0.714 57.126 56.287 0.209 0.000 0.945 20 K CB 0.046 32.602 32.500 0.095 0.000 0.732 20 K HN 0.070 nan 8.250 nan 0.000 0.451 21 K N -0.262 120.074 120.400 -0.106 0.000 2.281 21 K HA -0.118 4.202 4.320 -0.000 0.000 0.203 21 K C 1.426 177.887 176.600 -0.233 0.000 1.046 21 K CA 1.165 57.308 56.287 -0.240 0.000 0.938 21 K CB -0.173 32.085 32.500 -0.403 0.000 0.737 21 K HN 0.189 nan 8.250 nan 0.000 0.458 22 F N -0.674 119.274 119.950 -0.003 0.000 2.780 22 F HA 0.066 4.593 4.527 -0.000 0.000 0.299 22 F C 0.372 175.787 175.800 -0.642 0.000 1.146 22 F CA 0.212 58.033 58.000 -0.298 0.000 1.428 22 F CB -0.047 38.649 39.000 -0.507 0.000 1.115 22 F HN -0.184 nan 8.300 nan 0.000 0.583 23 F N 0.720 120.765 119.950 0.160 0.000 2.710 23 F HA 0.342 4.869 4.527 -0.000 0.000 0.345 23 F C -1.748 173.962 175.800 -0.150 0.000 1.362 23 F CA -2.348 55.672 58.000 0.033 0.000 1.175 23 F CB 0.402 39.458 39.000 0.094 0.000 1.561 23 F HN -0.254 nan 8.300 nan 0.000 0.593 24 P HA -0.136 nan 4.420 nan 0.000 0.221 24 P C 0.398 177.410 177.300 -0.480 0.000 1.150 24 P CA 1.510 64.248 63.100 -0.603 0.000 0.800 24 P CB 0.151 31.110 31.700 -1.235 0.000 0.787 25 Y N -1.050 119.250 120.300 0.000 0.000 2.612 25 Y HA 0.406 4.955 4.550 -0.000 0.000 0.250 25 Y C 0.628 176.557 175.900 0.049 0.000 1.175 25 Y CA -0.630 57.475 58.100 0.008 0.000 1.205 25 Y CB 0.256 38.706 38.460 -0.018 0.000 1.201 25 Y HN -0.177 nan 8.280 nan 0.000 0.532 26 S N -0.854 114.959 115.700 0.188 0.000 2.536 26 S HA 0.368 4.838 4.470 -0.000 0.000 0.271 26 S C 0.715 175.353 174.600 0.064 0.000 1.134 26 S CA -0.359 57.914 58.200 0.122 0.000 0.897 26 S CB 1.679 64.949 63.200 0.117 0.000 1.094 26 S HN 0.306 nan 8.310 nan 0.000 0.473 27 T N -1.175 113.394 114.554 0.026 0.000 2.990 27 T HA 0.268 4.618 4.350 -0.000 0.000 0.249 27 T C 0.296 174.972 174.700 -0.039 0.000 1.039 27 T CA 0.047 62.148 62.100 0.003 0.000 1.036 27 T CB -0.044 68.841 68.868 0.028 0.000 0.994 27 T HN 0.425 nan 8.240 nan 0.000 0.489 28 N N 1.453 120.132 118.700 -0.035 0.000 2.265 28 N HA 0.630 5.370 4.740 -0.000 0.000 0.300 28 N C -0.965 174.515 175.510 -0.049 0.000 1.148 28 N CA -0.519 52.511 53.050 -0.033 0.000 0.772 28 N CB 2.856 41.349 38.487 0.010 0.000 1.434 28 N HN 0.281 nan 8.380 nan 0.000 0.481 29 V N -1.653 118.238 119.914 -0.037 0.000 3.046 29 V HA 0.635 4.754 4.120 -0.000 0.000 0.316 29 V C 0.135 176.267 176.094 0.063 0.000 1.104 29 V CA -1.050 61.245 62.300 -0.008 0.000 1.006 29 V CB 1.320 33.121 31.823 -0.037 0.000 1.058 29 V HN 0.421 nan 8.190 nan 0.000 0.440 30 L N 1.347 122.628 121.223 0.096 0.000 2.453 30 L HA 0.549 4.889 4.340 -0.000 0.000 0.261 30 L C 0.284 177.291 176.870 0.227 0.000 1.179 30 L CA -0.249 54.690 54.840 0.165 0.000 0.813 30 L CB 0.684 42.865 42.059 0.203 0.000 1.110 30 L HN 0.853 nan 8.230 nan 0.000 0.466 31 K N 0.792 121.349 120.400 0.262 0.000 2.896 31 K HA 0.323 4.643 4.320 -0.000 0.000 0.228 31 K C 0.315 177.026 176.600 0.185 0.000 1.151 31 K CA 0.412 56.849 56.287 0.250 0.000 1.035 31 K CB 0.610 33.208 32.500 0.163 0.000 1.263 31 K HN 0.815 nan 8.250 nan 0.000 0.574 32 G N 2.245 111.152 108.800 0.177 0.000 4.430 32 G HA2 -0.502 3.458 3.960 -0.000 0.000 0.332 32 G HA3 -0.502 3.458 3.960 -0.000 0.000 0.332 32 G C 0.885 175.805 174.900 0.034 0.000 1.338 32 G CA 0.805 45.871 45.100 -0.056 0.000 1.024 32 G HN 0.727 nan 8.290 nan 0.000 0.750 33 A N 0.529 123.375 122.820 0.043 0.000 1.909 33 A HA 0.779 5.099 4.320 -0.000 0.000 0.209 33 A C 1.783 179.417 177.584 0.085 0.000 1.247 33 A CA 1.777 53.845 52.037 0.051 0.000 0.660 33 A CB -0.580 18.434 19.000 0.024 0.000 0.910 33 A HN 2.249 nan 8.150 nan 0.000 0.465 34 A N -0.466 122.404 122.820 0.084 0.000 2.340 34 A HA 0.593 4.913 4.320 -0.000 0.000 0.268 34 A C 0.525 178.176 177.584 0.112 0.000 1.100 34 A CA 0.264 52.352 52.037 0.085 0.000 0.803 34 A CB 0.337 19.378 19.000 0.068 0.000 1.043 34 A HN 1.293 nan 8.150 nan 0.000 0.488 35 A N 1.421 124.300 122.820 0.098 0.000 2.793 35 A HA 0.462 4.782 4.320 -0.000 0.000 0.301 35 A C 0.162 177.790 177.584 0.072 0.000 1.172 35 A CA 0.331 52.428 52.037 0.099 0.000 0.973 35 A CB -0.381 18.677 19.000 0.097 0.000 1.164 35 A HN 0.768 nan 8.150 nan 0.000 0.542 36 D N -0.965 119.476 120.400 0.068 0.000 2.469 36 D HA 0.089 4.728 4.640 -0.000 0.000 0.213 36 D C 0.427 176.756 176.300 0.049 0.000 1.135 36 D CA -0.329 53.703 54.000 0.052 0.000 0.834 36 D CB 0.022 40.851 40.800 0.048 0.000 1.009 36 D HN 0.286 nan 8.370 nan 0.000 0.507 37 I N 1.896 122.500 120.570 0.057 0.000 2.517 37 I HA 0.374 4.544 4.170 -0.000 0.000 0.285 37 I C -0.377 175.759 176.117 0.031 0.000 1.106 37 I CA -0.255 61.076 61.300 0.053 0.000 1.402 37 I CB 0.257 38.301 38.000 0.073 0.000 1.399 37 I HN 0.051 nan 8.210 nan 0.000 0.535 38 A N 7.535 130.374 122.820 0.032 0.000 2.331 38 A HA 0.361 4.681 4.320 -0.000 0.000 0.283 38 A C 1.084 178.680 177.584 0.020 0.000 1.142 38 A CA -0.601 51.450 52.037 0.022 0.000 0.812 38 A CB 0.759 19.783 19.000 0.039 0.000 1.074 38 A HN 0.917 nan 8.150 nan 0.000 0.497 39 L N 2.140 123.356 121.223 -0.012 0.000 2.021 39 L HA -0.171 4.169 4.340 -0.000 0.000 0.215 39 L C -0.566 176.334 176.870 0.049 0.000 1.074 39 L CA 1.769 56.605 54.840 -0.006 0.000 0.760 39 L CB -1.422 40.617 42.059 -0.035 0.000 0.889 39 L HN 0.511 nan 8.230 nan 0.000 0.433 40 P HA -0.168 nan 4.420 nan 0.000 0.222 40 P C 1.614 178.973 177.300 0.098 0.000 1.142 40 P CA 1.550 64.700 63.100 0.083 0.000 0.788 40 P CB -0.132 31.672 31.700 0.173 0.000 0.767 41 S N -1.382 114.368 115.700 0.084 0.000 2.547 41 S HA -0.040 4.430 4.470 -0.000 0.000 0.235 41 S C 1.445 176.092 174.600 0.078 0.000 0.980 41 S CA 0.676 58.923 58.200 0.079 0.000 0.941 41 S CB -1.274 61.967 63.200 0.068 0.000 0.763 41 S HN 0.157 nan 8.310 nan 0.000 0.532 42 L N 1.214 122.485 121.223 0.081 0.000 2.592 42 L HA 0.394 4.734 4.340 -0.000 0.000 0.227 42 L C 1.296 178.213 176.870 0.078 0.000 1.127 42 L CA -0.208 54.685 54.840 0.088 0.000 0.884 42 L CB -0.646 41.477 42.059 0.106 0.000 1.065 42 L HN 0.318 nan 8.230 nan 0.000 0.457 43 A N 0.327 123.188 122.820 0.068 0.000 2.587 43 A HA 0.317 4.636 4.320 -0.000 0.000 0.233 43 A C 1.571 179.190 177.584 0.059 0.000 1.049 43 A CA 0.884 52.955 52.037 0.056 0.000 0.754 43 A CB -0.251 18.792 19.000 0.072 0.000 0.977 43 A HN 0.619 nan 8.150 nan 0.000 0.509 44 G N 1.472 110.303 108.800 0.051 0.000 2.245 44 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.264 44 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.264 44 G C 0.437 175.373 174.900 0.060 0.000 0.985 44 G CA 1.035 46.165 45.100 0.050 0.000 0.625 44 G HN 0.890 nan 8.290 nan 0.000 0.536 45 K N 0.365 120.807 120.400 0.071 0.000 2.109 45 K HA 0.556 4.875 4.320 -0.000 0.000 0.243 45 K C -0.102 176.545 176.600 0.078 0.000 1.006 45 K CA -0.275 56.071 56.287 0.098 0.000 0.917 45 K CB 0.851 33.421 32.500 0.116 0.000 1.081 45 K HN 0.065 nan 8.250 nan 0.000 0.468 46 T N 1.179 115.809 114.554 0.126 0.000 2.845 46 T HA 0.310 4.659 4.350 -0.000 0.000 0.288 46 T C -0.579 174.116 174.700 -0.009 0.000 0.980 46 T CA -0.562 61.529 62.100 -0.015 0.000 1.071 46 T CB 0.911 69.791 68.868 0.020 0.000 0.941 46 T HN 0.141 nan 8.240 nan 0.000 0.487 47 V N 4.124 123.885 119.914 -0.255 0.000 2.540 47 V HA 0.540 4.659 4.120 -0.000 0.000 0.302 47 V C -0.927 174.792 176.094 -0.625 0.000 1.035 47 V CA -0.893 61.261 62.300 -0.243 0.000 0.873 47 V CB 1.507 33.194 31.823 -0.227 0.000 0.992 47 V HN 0.791 nan 8.190 nan 0.000 0.428 48 F N 3.933 123.732 119.950 -0.253 0.000 2.444 48 F HA 0.630 5.157 4.527 -0.000 0.000 0.342 48 F C -0.278 175.310 175.800 -0.354 0.000 1.121 48 F CA -0.495 57.304 58.000 -0.335 0.000 0.997 48 F CB 1.478 40.363 39.000 -0.191 0.000 1.130 48 F HN 0.310 nan 8.300 nan 0.000 0.454 49 F N 3.558 123.499 119.950 -0.015 0.000 2.411 49 F HA 0.190 4.717 4.527 -0.000 0.000 0.355 49 F C -0.322 175.442 175.800 -0.060 0.000 1.117 49 F CA -1.217 56.704 58.000 -0.131 0.000 1.139 49 F CB 0.224 39.054 39.000 -0.282 0.000 1.120 49 F HN 0.285 nan 8.300 nan 0.000 0.493 50 Y N 5.117 125.354 120.300 -0.106 0.000 2.417 50 Y HA 0.464 5.014 4.550 -0.000 0.000 0.336 50 Y C -1.366 174.440 175.900 -0.156 0.000 0.961 50 Y CA -2.270 55.768 58.100 -0.105 0.000 1.215 50 Y CB 0.034 38.375 38.460 -0.199 0.000 1.120 50 Y HN 0.373 nan 8.280 nan 0.000 0.499 51 F N 4.262 124.060 119.950 -0.253 0.000 2.421 51 F HA 0.514 5.041 4.527 -0.000 0.000 0.358 51 F C 0.632 175.948 175.800 -0.807 0.000 1.115 51 F CA 0.128 57.835 58.000 -0.489 0.000 1.160 51 F CB 1.114 39.809 39.000 -0.508 0.000 1.123 51 F HN 0.428 nan 8.300 nan 0.000 0.508 52 S N 2.046 117.373 115.700 -0.622 0.000 2.615 52 S HA 0.921 5.391 4.470 -0.000 0.000 0.269 52 S C -1.592 172.801 174.600 -0.345 0.000 1.161 52 S CA -0.336 57.506 58.200 -0.596 0.000 0.817 52 S CB 1.468 64.188 63.200 -0.801 0.000 1.131 52 S HN 0.932 nan 8.310 nan 0.000 0.467 53 A N 0.740 123.244 122.820 -0.526 0.000 2.604 53 A HA 0.646 4.965 4.320 -0.000 0.000 0.295 53 A C 0.689 177.551 177.584 -1.203 0.000 1.067 53 A CA 0.157 51.738 52.037 -0.760 0.000 0.683 53 A CB 0.725 19.143 19.000 -0.969 0.000 1.281 53 A HN 1.499 nan 8.150 nan 0.000 0.407 54 S N 0.443 115.396 115.700 -1.245 0.000 2.399 54 S HA -0.139 4.331 4.470 -0.000 0.000 0.231 54 S C 1.402 175.792 174.600 -0.351 0.000 1.022 54 S CA 1.622 59.262 58.200 -0.933 0.000 0.983 54 S CB -0.586 62.337 63.200 -0.462 0.000 0.803 54 S HN 1.261 nan 8.310 nan 0.000 0.480 55 W N 0.622 121.826 121.300 -0.159 0.000 3.077 55 W HA 0.405 5.065 4.660 -0.000 0.000 0.245 55 W C 0.402 176.909 176.519 -0.021 0.000 1.316 55 W CA -0.745 56.569 57.345 -0.051 0.000 1.537 55 W CB -1.153 28.305 29.460 -0.003 0.000 1.131 55 W HN 0.304 nan 8.180 nan 0.000 0.695 56 C N 4.812 123.927 119.300 -0.309 0.000 2.246 56 C HA 0.289 4.749 4.460 -0.000 0.000 0.329 56 C C -0.448 174.499 174.990 -0.072 0.000 1.221 56 C CA -1.908 56.971 59.018 -0.232 0.000 1.697 56 C CB 0.479 27.849 27.740 -0.617 0.000 2.312 56 C HN -0.067 nan 8.230 nan 0.000 0.509 57 P HA -0.044 nan 4.420 nan 0.000 0.215 57 P C -1.579 175.749 177.300 0.046 0.000 1.157 57 P CA 1.954 65.084 63.100 0.050 0.000 0.868 57 P CB -0.707 31.035 31.700 0.070 0.000 0.788 58 P HA -0.104 nan 4.420 nan 0.000 0.217 58 P C 1.100 178.461 177.300 0.102 0.000 1.150 58 P CA 1.184 64.315 63.100 0.051 0.000 0.832 58 P CB -0.582 31.126 31.700 0.014 0.000 0.787 59 C N -0.811 118.523 119.300 0.057 0.000 2.429 59 C HA -0.090 4.370 4.460 -0.000 0.000 0.277 59 C C 2.753 177.876 174.990 0.221 0.000 1.262 59 C CA 0.674 59.786 59.018 0.158 0.000 1.733 59 C CB -1.601 26.134 27.740 -0.008 0.000 2.010 59 C HN 0.258 nan 8.230 nan 0.000 0.483 60 R N 1.099 121.677 120.500 0.130 0.000 2.096 60 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 60 R C 2.156 178.535 176.300 0.130 0.000 1.127 60 R CA 1.639 57.824 56.100 0.142 0.000 0.968 60 R CB -0.308 30.047 30.300 0.091 0.000 0.861 60 R HN 0.497 nan 8.270 nan 0.000 0.440 61 A N -0.110 122.787 122.820 0.127 0.000 1.968 61 A HA -0.114 4.205 4.320 -0.000 0.000 0.217 61 A C 1.829 179.510 177.584 0.162 0.000 1.169 61 A CA 0.799 52.907 52.037 0.119 0.000 0.638 61 A CB -0.505 18.556 19.000 0.102 0.000 0.812 61 A HN 0.506 nan 8.150 nan 0.000 0.446 62 F N 0.939 120.930 119.950 0.070 0.000 2.335 62 F HA 0.004 4.530 4.527 -0.000 0.000 0.296 62 F C 2.289 178.137 175.800 0.080 0.000 1.091 62 F CA 1.781 59.816 58.000 0.058 0.000 1.399 62 F CB -0.618 38.416 39.000 0.058 0.000 1.067 62 F HN 0.159 nan 8.300 nan 0.000 0.520 63 T N 2.928 117.502 114.554 0.033 0.000 2.665 63 T HA -0.142 4.207 4.350 -0.000 0.000 0.268 63 T C -0.490 174.125 174.700 -0.142 0.000 1.035 63 T CA 2.197 64.285 62.100 -0.021 0.000 1.151 63 T CB -1.430 67.571 68.868 0.221 0.000 0.862 63 T HN 0.270 nan 8.240 nan 0.000 0.438 64 P HA -0.104 nan 4.420 nan 0.000 0.218 64 P C 1.415 178.648 177.300 -0.111 0.000 1.149 64 P CA 1.299 64.349 63.100 -0.084 0.000 0.817 64 P CB -0.077 31.598 31.700 -0.041 0.000 0.785 65 Q N -0.594 119.094 119.800 -0.187 0.000 2.020 65 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 65 Q C 2.318 178.179 176.000 -0.233 0.000 0.982 65 Q CA 0.996 56.690 55.803 -0.182 0.000 0.838 65 Q CB -0.818 27.814 28.738 -0.176 0.000 0.899 65 Q HN 0.134 nan 8.270 nan 0.000 0.423 66 L N 0.991 121.862 121.223 -0.587 0.000 2.079 66 L HA -0.165 4.174 4.340 -0.000 0.000 0.210 66 L C 1.964 178.891 176.870 0.096 0.000 1.081 66 L CA 1.569 56.164 54.840 -0.408 0.000 0.752 66 L CB -0.363 41.223 42.059 -0.789 0.000 0.896 66 L HN 0.225 nan 8.230 nan 0.000 0.433 67 I N -0.631 120.003 120.570 0.105 0.000 2.286 67 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 67 I C 1.927 178.149 176.117 0.174 0.000 1.115 67 I CA 1.146 62.549 61.300 0.171 0.000 1.392 67 I CB -0.471 37.488 38.000 -0.067 0.000 1.065 67 I HN 0.295 nan 8.210 nan 0.000 0.418 68 D N 0.581 121.038 120.400 0.095 0.000 2.117 68 D HA -0.195 4.445 4.640 -0.000 0.000 0.198 68 D C 1.938 178.290 176.300 0.086 0.000 0.982 68 D CA 1.222 55.257 54.000 0.059 0.000 0.828 68 D CB -0.332 40.485 40.800 0.028 0.000 0.967 68 D HN 0.222 nan 8.370 nan 0.000 0.464 69 F N 0.482 120.458 119.950 0.043 0.000 2.134 69 F HA -0.253 4.273 4.527 -0.000 0.000 0.299 69 F C 2.288 178.199 175.800 0.185 0.000 1.097 69 F CA 1.152 59.210 58.000 0.097 0.000 1.264 69 F CB -0.353 38.745 39.000 0.163 0.000 1.001 69 F HN -0.072 nan 8.300 nan 0.000 0.479 70 Y N 1.190 121.719 120.300 0.381 0.000 2.145 70 Y HA -0.194 4.356 4.550 -0.000 0.000 0.286 70 Y C 2.355 178.271 175.900 0.027 0.000 1.145 70 Y CA 2.091 60.390 58.100 0.331 0.000 1.148 70 Y CB -0.522 38.199 38.460 0.435 0.000 0.981 70 Y HN -0.039 nan 8.280 nan 0.000 0.507 71 K N -0.287 120.166 120.400 0.088 0.000 2.152 71 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 71 K C 2.248 178.691 176.600 -0.262 0.000 1.048 71 K CA 1.121 57.343 56.287 -0.109 0.000 0.933 71 K CB -0.311 32.167 32.500 -0.036 0.000 0.721 71 K HN 0.408 nan 8.250 nan 0.000 0.447 72 A N 0.859 123.458 122.820 -0.368 0.000 1.898 72 A HA -0.110 4.209 4.320 -0.000 0.000 0.214 72 A C 1.502 178.687 177.584 -0.665 0.000 1.183 72 A CA 1.121 52.801 52.037 -0.596 0.000 0.622 72 A CB -0.240 18.221 19.000 -0.898 0.000 0.824 72 A HN 0.258 nan 8.150 nan 0.000 0.444 73 H N -1.773 117.085 119.070 -0.353 0.000 3.058 73 H HA 0.405 4.961 4.556 -0.000 0.000 0.258 73 H C 2.273 177.287 175.328 -0.524 0.000 1.015 73 H CA 0.452 56.277 56.048 -0.372 0.000 1.210 73 H CB -0.460 29.053 29.762 -0.415 0.000 1.481 73 H HN 0.467 nan 8.280 nan 0.000 0.492 74 A N 1.944 124.289 122.820 -0.791 0.000 1.881 74 A HA -0.276 4.043 4.320 -0.000 0.000 0.219 74 A C 2.231 179.357 177.584 -0.763 0.000 1.215 74 A CA 2.285 53.488 52.037 -1.390 0.000 0.648 74 A CB -0.471 17.609 19.000 -1.533 0.000 0.832 74 A HN 0.441 nan 8.150 nan 0.000 0.455 75 E N -1.163 118.743 120.200 -0.491 0.000 2.047 75 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 75 E C 2.421 178.897 176.600 -0.206 0.000 0.987 75 E CA 1.111 57.338 56.400 -0.288 0.000 0.799 75 E CB -0.228 29.340 29.700 -0.220 0.000 0.752 75 E HN 0.600 nan 8.360 nan 0.000 0.449 76 S N 0.522 116.106 115.700 -0.192 0.000 2.348 76 S HA -0.115 4.355 4.470 -0.000 0.000 0.221 76 S C 1.718 176.248 174.600 -0.118 0.000 1.033 76 S CA 1.100 59.224 58.200 -0.127 0.000 1.010 76 S CB 0.065 63.206 63.200 -0.098 0.000 0.891 76 S HN -0.001 nan 8.310 nan 0.000 0.442 77 K N 1.399 121.705 120.400 -0.158 0.000 2.487 77 K HA 0.152 4.472 4.320 -0.000 0.000 0.192 77 K C 0.504 177.134 176.600 0.051 0.000 1.027 77 K CA 0.125 56.329 56.287 -0.140 0.000 1.054 77 K CB -0.849 31.364 32.500 -0.477 0.000 0.824 77 K HN 0.527 nan 8.250 nan 0.000 0.510 78 N N 0.934 119.615 118.700 -0.032 0.000 2.671 78 N HA -0.223 4.517 4.740 -0.000 0.000 0.261 78 N C -1.110 174.523 175.510 0.205 0.000 1.053 78 N CA 0.455 53.521 53.050 0.026 0.000 0.732 78 N CB -1.424 37.093 38.487 0.051 0.000 0.887 78 N HN 0.269 nan 8.380 nan 0.000 0.546 79 F N -1.145 118.884 119.950 0.132 0.000 2.629 79 F HA 0.908 5.435 4.527 -0.000 0.000 0.316 79 F C -0.008 175.949 175.800 0.262 0.000 1.081 79 F CA -1.250 56.906 58.000 0.261 0.000 0.954 79 F CB 1.521 40.849 39.000 0.546 0.000 1.337 79 F HN 0.045 nan 8.300 nan 0.000 0.474 80 E N 0.527 121.090 120.200 0.606 0.000 2.392 80 E HA 0.763 5.113 4.350 -0.000 0.000 0.269 80 E C -2.059 174.902 176.600 0.603 0.000 0.924 80 E CA -0.909 55.805 56.400 0.524 0.000 0.784 80 E CB 2.436 32.326 29.700 0.317 0.000 1.292 80 E HN 0.665 nan 8.360 nan 0.000 0.447 81 V N 2.971 123.145 119.914 0.433 0.000 2.604 81 V HA 0.531 4.651 4.120 -0.000 0.000 0.305 81 V C -0.450 175.635 176.094 -0.016 0.000 1.043 81 V CA -0.707 61.618 62.300 0.041 0.000 0.888 81 V CB 1.649 33.138 31.823 -0.558 0.000 0.995 81 V HN 0.786 nan 8.190 nan 0.000 0.429 82 M N 5.282 124.888 119.600 0.010 0.000 2.142 82 M HA 0.531 5.011 4.480 -0.000 0.000 0.299 82 M C -1.343 175.037 176.300 0.133 0.000 0.960 82 M CA -0.960 54.439 55.300 0.166 0.000 0.920 82 M CB 1.526 34.336 32.600 0.349 0.000 1.541 82 M HN 0.639 nan 8.290 nan 0.000 0.429 83 L N 6.625 127.959 121.223 0.185 0.000 2.462 83 L HA 0.301 4.640 4.340 -0.000 0.000 0.272 83 L C -1.157 175.765 176.870 0.086 0.000 1.166 83 L CA 0.667 55.616 54.840 0.181 0.000 0.880 83 L CB 0.241 42.463 42.059 0.271 0.000 1.142 83 L HN 0.525 nan 8.230 nan 0.000 0.473 84 I N 5.004 125.527 120.570 -0.077 0.000 2.405 84 I HA 0.194 4.364 4.170 -0.000 0.000 0.280 84 I C 0.167 176.305 176.117 0.035 0.000 1.027 84 I CA -0.193 61.033 61.300 -0.124 0.000 1.161 84 I CB 0.819 38.436 38.000 -0.638 0.000 1.300 84 I HN 0.639 nan 8.210 nan 0.000 0.463 85 S N 5.442 121.314 115.700 0.287 0.000 2.523 85 S HA 0.250 4.720 4.470 -0.000 0.000 0.275 85 S C -0.093 174.861 174.600 0.590 0.000 1.281 85 S CA -0.200 58.264 58.200 0.440 0.000 1.050 85 S CB 0.403 64.054 63.200 0.752 0.000 0.937 85 S HN 0.485 nan 8.310 nan 0.000 0.492 86 W N 3.056 124.503 121.300 0.244 0.000 3.305 86 W HA 0.340 5.000 4.660 -0.000 0.000 0.392 86 W C 0.209 177.014 176.519 0.476 0.000 1.121 86 W CA -1.436 56.100 57.345 0.318 0.000 1.909 86 W CB -0.671 28.969 29.460 0.299 0.000 1.065 86 W HN 0.601 nan 8.180 nan 0.000 0.714 87 D N 0.382 121.176 120.400 0.656 0.000 2.368 87 D HA -0.010 4.630 4.640 -0.000 0.000 0.240 87 D C 1.069 177.757 176.300 0.647 0.000 1.169 87 D CA 0.518 54.892 54.000 0.624 0.000 0.906 87 D CB 1.310 42.398 40.800 0.480 0.000 1.187 87 D HN 0.004 nan 8.370 nan 0.000 0.435 88 E N -0.500 119.982 120.200 0.469 0.000 2.476 88 E HA 0.033 4.383 4.350 -0.000 0.000 0.199 88 E C 0.242 177.028 176.600 0.310 0.000 1.021 88 E CA 0.157 56.767 56.400 0.351 0.000 0.907 88 E CB 0.482 30.280 29.700 0.164 0.000 0.974 88 E HN 0.393 nan 8.360 nan 0.000 0.489 89 S N -1.523 114.255 115.700 0.130 0.000 2.569 89 S HA 0.638 5.108 4.470 -0.000 0.000 0.280 89 S C 0.827 175.004 174.600 -0.705 0.000 1.111 89 S CA -0.209 57.939 58.200 -0.087 0.000 0.887 89 S CB 2.011 65.201 63.200 -0.017 0.000 1.095 89 S HN -0.070 nan 8.310 nan 0.000 0.476 90 A N 1.107 123.454 122.820 -0.788 0.000 1.972 90 A HA -0.026 4.294 4.320 -0.000 0.000 0.219 90 A C 1.939 179.354 177.584 -0.282 0.000 1.169 90 A CA 2.024 53.551 52.037 -0.849 0.000 0.635 90 A CB -1.035 17.821 19.000 -0.240 0.000 0.810 90 A HN 0.922 nan 8.150 nan 0.000 0.446 91 E N 0.431 120.546 120.200 -0.141 0.000 2.028 91 E HA -0.134 4.216 4.350 -0.000 0.000 0.190 91 E C 1.482 178.094 176.600 0.020 0.000 0.984 91 E CA 1.387 57.776 56.400 -0.018 0.000 0.800 91 E CB -0.194 29.505 29.700 -0.002 0.000 0.758 91 E HN 0.510 nan 8.360 nan 0.000 0.448 92 D N -0.247 120.161 120.400 0.012 0.000 2.116 92 D HA -0.198 4.441 4.640 -0.000 0.000 0.193 92 D C 1.786 178.165 176.300 0.133 0.000 0.998 92 D CA 1.029 55.073 54.000 0.075 0.000 0.836 92 D CB -0.503 40.357 40.800 0.100 0.000 0.951 92 D HN 0.224 nan 8.370 nan 0.000 0.449 93 F N 1.894 121.804 119.950 -0.067 0.000 2.091 93 F HA -0.230 4.296 4.527 -0.000 0.000 0.299 93 F C 2.256 178.143 175.800 0.144 0.000 1.103 93 F CA 1.801 59.832 58.000 0.052 0.000 1.228 93 F CB -0.098 38.816 39.000 -0.143 0.000 0.984 93 F HN -0.192 nan 8.300 nan 0.000 0.477 94 K N 0.094 120.631 120.400 0.227 0.000 2.032 94 K HA -0.218 4.101 4.320 -0.000 0.000 0.209 94 K C 1.770 178.389 176.600 0.031 0.000 1.048 94 K CA 2.105 58.484 56.287 0.153 0.000 0.927 94 K CB -0.353 32.251 32.500 0.173 0.000 0.712 94 K HN 0.298 nan 8.250 nan 0.000 0.441 95 D N -0.463 119.966 120.400 0.049 0.000 2.117 95 D HA -0.168 4.472 4.640 -0.000 0.000 0.198 95 D C 1.784 178.110 176.300 0.043 0.000 0.982 95 D CA 0.944 54.965 54.000 0.034 0.000 0.828 95 D CB -0.444 40.391 40.800 0.058 0.000 0.967 95 D HN 0.248 nan 8.370 nan 0.000 0.464 96 Y N 0.548 120.805 120.300 -0.071 0.000 2.145 96 Y HA -0.280 4.270 4.550 -0.000 0.000 0.286 96 Y C 2.216 178.053 175.900 -0.104 0.000 1.145 96 Y CA 1.179 59.235 58.100 -0.074 0.000 1.148 96 Y CB -0.641 37.790 38.460 -0.048 0.000 0.981 96 Y HN -0.024 nan 8.280 nan 0.000 0.507 97 Y N 0.441 120.504 120.300 -0.395 0.000 2.439 97 Y HA 0.002 4.552 4.550 -0.000 0.000 0.292 97 Y C 2.262 177.942 175.900 -0.367 0.000 1.130 97 Y CA 0.685 58.484 58.100 -0.501 0.000 1.254 97 Y CB -0.834 37.222 38.460 -0.672 0.000 1.000 97 Y HN 0.147 nan 8.280 nan 0.000 0.554 98 A N 0.363 122.945 122.820 -0.396 0.000 2.019 98 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 98 A C 2.087 179.423 177.584 -0.412 0.000 1.164 98 A CA 1.668 53.465 52.037 -0.401 0.000 0.644 98 A CB -0.497 18.381 19.000 -0.204 0.000 0.805 98 A HN 0.500 nan 8.150 nan 0.000 0.449 99 K N -1.105 119.062 120.400 -0.388 0.000 2.487 99 K HA 0.192 4.512 4.320 -0.000 0.000 0.192 99 K C -0.037 176.261 176.600 -0.502 0.000 1.027 99 K CA 0.234 56.303 56.287 -0.364 0.000 1.054 99 K CB -0.010 32.320 32.500 -0.282 0.000 0.824 99 K HN 0.529 nan 8.250 nan 0.000 0.510 100 M N 0.538 119.727 119.600 -0.686 0.000 2.598 100 M HA 0.217 4.696 4.480 -0.000 0.000 0.317 100 M C -1.859 173.885 176.300 -0.927 0.000 1.179 100 M CA -2.008 52.704 55.300 -0.981 0.000 0.936 100 M CB 1.683 33.587 32.600 -1.159 0.000 1.713 100 M HN -0.234 nan 8.290 nan 0.000 0.460 101 P HA 0.076 nan 4.420 nan 0.000 0.257 101 P C -0.701 176.384 177.300 -0.357 0.000 1.241 101 P CA 0.566 63.340 63.100 -0.544 0.000 0.816 101 P CB 0.099 31.596 31.700 -0.337 0.000 1.150 102 W N 0.851 122.009 121.300 -0.236 0.000 2.240 102 W HA 0.551 5.210 4.660 -0.000 0.000 0.576 102 W C 0.157 176.764 176.519 0.147 0.000 1.811 102 W CA -1.040 56.218 57.345 -0.145 0.000 1.962 102 W CB -1.099 28.112 29.460 -0.416 0.000 2.620 102 W HN -0.393 nan 8.180 nan 0.000 0.753 103 L N 1.363 122.930 121.223 0.573 0.000 2.448 103 L HA 0.781 5.121 4.340 -0.000 0.000 0.258 103 L C 0.088 177.165 176.870 0.345 0.000 1.104 103 L CA -1.246 53.842 54.840 0.413 0.000 0.800 103 L CB 0.589 42.816 42.059 0.280 0.000 1.241 103 L HN 0.643 nan 8.230 nan 0.000 0.472 104 A N 0.933 123.797 122.820 0.073 0.000 2.549 104 A HA 0.604 4.924 4.320 -0.000 0.000 0.297 104 A C -1.460 176.156 177.584 0.053 0.000 1.061 104 A CA -0.527 51.461 52.037 -0.082 0.000 0.690 104 A CB 1.558 20.134 19.000 -0.707 0.000 1.287 104 A HN 0.492 nan 8.150 nan 0.000 0.402 105 L N 2.676 123.977 121.223 0.129 0.000 2.319 105 L HA 0.522 4.862 4.340 -0.000 0.000 0.280 105 L C -2.295 174.637 176.870 0.105 0.000 1.099 105 L CA -1.401 53.521 54.840 0.136 0.000 0.828 105 L CB 0.295 42.465 42.059 0.186 0.000 1.150 105 L HN 0.398 nan 8.230 nan 0.000 0.442 106 P HA -0.084 nan 4.420 nan 0.000 0.265 106 P C 0.288 177.462 177.300 -0.211 0.000 1.187 106 P CA 0.305 63.381 63.100 -0.039 0.000 0.766 106 P CB 0.248 31.952 31.700 0.006 0.000 0.820 107 F N 4.106 123.605 119.950 -0.752 0.000 2.120 107 F HA -0.262 4.265 4.527 -0.000 0.000 0.300 107 F C 1.938 177.568 175.800 -0.283 0.000 1.095 107 F CA 1.749 59.309 58.000 -0.733 0.000 1.249 107 F CB -0.207 38.111 39.000 -1.137 0.000 0.995 107 F HN 0.340 nan 8.300 nan 0.000 0.480 108 E N -0.555 119.535 120.200 -0.185 0.000 2.267 108 E HA -0.247 4.103 4.350 -0.000 0.000 0.197 108 E C 0.623 177.112 176.600 -0.185 0.000 0.998 108 E CA 1.081 57.389 56.400 -0.153 0.000 0.830 108 E CB -1.084 28.597 29.700 -0.031 0.000 0.751 108 E HN 0.407 nan 8.360 nan 0.000 0.491 109 D N 1.128 121.437 120.400 -0.151 0.000 2.713 109 D HA 0.034 4.674 4.640 -0.000 0.000 0.229 109 D C 0.792 177.034 176.300 -0.097 0.000 1.136 109 D CA -0.168 53.792 54.000 -0.066 0.000 1.010 109 D CB 0.065 40.893 40.800 0.046 0.000 1.084 109 D HN -0.114 nan 8.370 nan 0.000 0.495 110 R N 0.975 121.362 120.500 -0.188 0.000 2.092 110 R HA -0.054 4.286 4.340 -0.000 0.000 0.231 110 R C 1.655 177.935 176.300 -0.034 0.000 1.119 110 R CA 0.767 56.757 56.100 -0.184 0.000 0.970 110 R CB -0.031 30.124 30.300 -0.242 0.000 0.864 110 R HN 0.373 nan 8.270 nan 0.000 0.440 111 K N -0.524 119.876 120.400 -0.001 0.000 2.217 111 K HA -0.018 4.301 4.320 -0.000 0.000 0.202 111 K C 2.050 178.802 176.600 0.253 0.000 1.051 111 K CA 1.133 57.478 56.287 0.096 0.000 0.952 111 K CB -0.128 32.367 32.500 -0.008 0.000 0.736 111 K HN 0.244 nan 8.250 nan 0.000 0.453 112 G N 1.503 110.464 108.800 0.268 0.000 2.421 112 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 112 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 112 G C 1.404 176.437 174.900 0.220 0.000 1.143 112 G CA 0.232 45.493 45.100 0.270 0.000 0.784 112 G HN 0.111 nan 8.290 nan 0.000 0.541 113 M N 1.071 120.770 119.600 0.165 0.000 2.099 113 M HA -0.009 4.471 4.480 -0.000 0.000 0.262 113 M C 2.259 178.703 176.300 0.241 0.000 1.067 113 M CA 1.602 57.018 55.300 0.192 0.000 1.124 113 M CB -0.719 31.977 32.600 0.160 0.000 1.353 113 M HN 0.368 nan 8.290 nan 0.000 0.410 114 E N -0.576 119.729 120.200 0.174 0.000 2.110 114 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 114 E C 1.833 178.546 176.600 0.188 0.000 0.988 114 E CA 1.458 57.945 56.400 0.146 0.000 0.804 114 E CB -0.569 29.183 29.700 0.086 0.000 0.745 114 E HN 0.534 nan 8.360 nan 0.000 0.458 115 F N 1.579 121.569 119.950 0.067 0.000 2.134 115 F HA -0.136 4.391 4.527 -0.000 0.000 0.299 115 F C 1.862 177.671 175.800 0.015 0.000 1.097 115 F CA 1.267 59.278 58.000 0.018 0.000 1.264 115 F CB -0.086 38.901 39.000 -0.022 0.000 1.001 115 F HN -0.101 nan 8.300 nan 0.000 0.479 116 L N -0.831 120.430 121.223 0.063 0.000 2.072 116 L HA -0.174 4.165 4.340 -0.000 0.000 0.205 116 L C 2.363 179.384 176.870 0.251 0.000 1.079 116 L CA 1.579 56.450 54.840 0.053 0.000 0.752 116 L CB -1.091 41.047 42.059 0.132 0.000 0.906 116 L HN 0.088 nan 8.230 nan 0.000 0.436 117 T N -1.045 113.721 114.554 0.353 0.000 2.684 117 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 117 T C 1.889 176.628 174.700 0.065 0.000 1.036 117 T CA 2.030 64.294 62.100 0.272 0.000 1.148 117 T CB -0.189 68.910 68.868 0.385 0.000 0.863 117 T HN 0.332 nan 8.240 nan 0.000 0.436 118 T N 0.859 115.416 114.554 0.006 0.000 2.812 118 T HA 0.041 4.391 4.350 -0.000 0.000 0.264 118 T C 2.266 176.875 174.700 -0.151 0.000 1.042 118 T CA 1.117 63.183 62.100 -0.056 0.000 1.140 118 T CB -0.822 68.014 68.868 -0.054 0.000 0.870 118 T HN 0.489 nan 8.240 nan 0.000 0.445 119 G N 0.739 109.349 108.800 -0.317 0.000 2.469 119 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.219 119 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.219 119 G C 0.942 175.586 174.900 -0.425 0.000 1.150 119 G CA 0.625 45.425 45.100 -0.500 0.000 0.763 119 G HN 0.493 nan 8.290 nan 0.000 0.561 120 F N 0.541 120.421 119.950 -0.116 0.000 2.693 120 F HA 0.271 4.798 4.527 -0.000 0.000 0.303 120 F C 0.654 176.379 175.800 -0.124 0.000 1.097 120 F CA -0.610 57.331 58.000 -0.098 0.000 1.330 120 F CB 0.282 39.222 39.000 -0.100 0.000 1.067 120 F HN 0.020 nan 8.300 nan 0.000 0.565 121 D N 0.759 121.164 120.400 0.010 0.000 2.716 121 D HA -0.147 4.493 4.640 -0.000 0.000 0.239 121 D C -0.503 175.787 176.300 -0.017 0.000 1.125 121 D CA 0.275 54.272 54.000 -0.006 0.000 0.681 121 D CB -1.120 39.679 40.800 -0.001 0.000 1.070 121 D HN -0.060 nan 8.370 nan 0.000 0.432 122 V N 1.654 121.537 119.914 -0.051 0.000 2.387 122 V HA 0.018 4.138 4.120 -0.000 0.000 0.260 122 V C 1.611 177.780 176.094 0.125 0.000 1.054 122 V CA 0.106 62.346 62.300 -0.101 0.000 0.967 122 V CB 1.420 32.975 31.823 -0.447 0.000 1.036 122 V HN 0.048 nan 8.190 nan 0.000 0.481 123 K N 2.560 123.019 120.400 0.098 0.000 2.262 123 K HA 0.145 4.465 4.320 -0.000 0.000 0.200 123 K C 0.795 177.567 176.600 0.286 0.000 1.049 123 K CA 0.541 56.931 56.287 0.171 0.000 0.979 123 K CB 0.468 33.015 32.500 0.079 0.000 0.773 123 K HN 0.767 nan 8.250 nan 0.000 0.474 124 S N 0.018 115.813 115.700 0.158 0.000 2.596 124 S HA 0.671 5.140 4.470 -0.000 0.000 0.270 124 S C -0.409 174.073 174.600 -0.196 0.000 1.155 124 S CA -1.158 57.106 58.200 0.107 0.000 0.827 124 S CB 1.523 64.764 63.200 0.069 0.000 1.130 124 S HN 0.153 nan 8.310 nan 0.000 0.467 125 I N -1.592 118.818 120.570 -0.265 0.000 2.846 125 I HA 0.748 4.918 4.170 -0.000 0.000 0.307 125 I C -2.834 173.147 176.117 -0.227 0.000 1.053 125 I CA -2.857 58.205 61.300 -0.397 0.000 1.050 125 I CB 2.036 39.633 38.000 -0.673 0.000 1.239 125 I HN 0.425 nan 8.210 nan 0.000 0.439 126 P HA 0.297 nan 4.420 nan 0.000 0.279 126 P C -0.791 176.398 177.300 -0.184 0.000 1.239 126 P CA -0.019 62.974 63.100 -0.178 0.000 0.789 126 P CB 1.327 33.050 31.700 0.038 0.000 0.933 127 T N 2.640 117.125 114.554 -0.115 0.000 2.916 127 T HA 0.460 4.810 4.350 -0.000 0.000 0.298 127 T C -1.001 173.786 174.700 0.145 0.000 1.031 127 T CA -0.322 61.730 62.100 -0.081 0.000 0.993 127 T CB 1.042 69.789 68.868 -0.202 0.000 1.045 127 T HN 0.225 nan 8.240 nan 0.000 0.454 128 L N 4.339 125.598 121.223 0.059 0.000 2.372 128 L HA 0.716 5.056 4.340 -0.000 0.000 0.273 128 L C -1.243 175.678 176.870 0.085 0.000 0.989 128 L CA -0.520 54.397 54.840 0.128 0.000 0.841 128 L CB 1.382 43.437 42.059 -0.006 0.000 1.225 128 L HN 0.464 nan 8.230 nan 0.000 0.414 129 V N 4.194 124.166 119.914 0.097 0.000 2.417 129 V HA 0.750 4.869 4.120 -0.000 0.000 0.291 129 V C 0.599 176.568 176.094 -0.207 0.000 1.024 129 V CA -0.435 61.786 62.300 -0.131 0.000 0.861 129 V CB 1.535 33.093 31.823 -0.441 0.000 0.985 129 V HN 0.853 nan 8.190 nan 0.000 0.436 130 G N 3.481 112.118 108.800 -0.273 0.000 2.343 130 G HA2 0.643 4.602 3.960 -0.000 0.000 0.319 130 G HA3 0.643 4.602 3.960 -0.000 0.000 0.319 130 G C -0.643 173.913 174.900 -0.574 0.000 1.126 130 G CA -0.349 44.298 45.100 -0.755 0.000 0.889 130 G HN 0.981 nan 8.290 nan 0.000 0.457 131 V N -0.187 119.339 119.914 -0.647 0.000 3.040 131 V HA 0.702 4.822 4.120 -0.000 0.000 0.312 131 V C -0.571 175.361 176.094 -0.270 0.000 1.115 131 V CA -1.337 60.751 62.300 -0.354 0.000 0.998 131 V CB 2.203 33.836 31.823 -0.317 0.000 1.042 131 V HN 0.684 nan 8.190 nan 0.000 0.433 132 E N 1.756 121.901 120.200 -0.092 0.000 2.146 132 E HA 0.580 4.930 4.350 -0.000 0.000 0.282 132 E C 0.953 177.583 176.600 0.049 0.000 0.989 132 E CA 0.042 56.418 56.400 -0.040 0.000 0.799 132 E CB 1.904 31.597 29.700 -0.012 0.000 1.088 132 E HN 0.941 nan 8.360 nan 0.000 0.397 133 A N 4.295 127.142 122.820 0.044 0.000 1.883 133 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 133 A C 1.474 179.112 177.584 0.089 0.000 1.186 133 A CA 1.647 53.744 52.037 0.100 0.000 0.624 133 A CB -0.206 18.843 19.000 0.082 0.000 0.822 133 A HN 0.581 nan 8.150 nan 0.000 0.444 134 D N -0.064 120.366 120.400 0.050 0.000 2.084 134 D HA -0.124 4.515 4.640 -0.000 0.000 0.194 134 D C 2.519 178.837 176.300 0.030 0.000 0.990 134 D CA 2.135 56.151 54.000 0.028 0.000 0.826 134 D CB -0.434 40.381 40.800 0.024 0.000 0.971 134 D HN 0.577 nan 8.370 nan 0.000 0.453 135 S N -1.092 114.632 115.700 0.040 0.000 2.446 135 S HA 0.172 4.641 4.470 -0.000 0.000 0.225 135 S C 1.858 176.493 174.600 0.057 0.000 1.016 135 S CA 0.985 59.207 58.200 0.037 0.000 0.943 135 S CB 0.234 63.453 63.200 0.032 0.000 0.786 135 S HN 0.366 nan 8.310 nan 0.000 0.508 136 G N 1.320 110.191 108.800 0.119 0.000 2.148 136 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.254 136 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.254 136 G C -0.156 174.898 174.900 0.258 0.000 0.981 136 G CA 0.094 45.321 45.100 0.211 0.000 0.670 136 G HN 0.551 nan 8.290 nan 0.000 0.528 137 N N 0.154 118.954 118.700 0.167 0.000 2.503 137 N HA 0.517 5.257 4.740 -0.000 0.000 0.267 137 N C 0.619 176.226 175.510 0.162 0.000 1.214 137 N CA -0.299 52.837 53.050 0.143 0.000 0.959 137 N CB 0.507 39.033 38.487 0.066 0.000 1.142 137 N HN 0.141 nan 8.380 nan 0.000 0.455 138 I N 2.049 122.713 120.570 0.157 0.000 2.385 138 I HA 0.223 4.393 4.170 -0.000 0.000 0.294 138 I C 1.410 177.539 176.117 0.019 0.000 0.988 138 I CA -0.247 61.124 61.300 0.118 0.000 1.265 138 I CB 0.734 38.869 38.000 0.226 0.000 1.388 138 I HN 0.531 nan 8.210 nan 0.000 0.480 139 I N 2.474 123.007 120.570 -0.062 0.000 2.685 139 I HA 0.044 4.214 4.170 -0.000 0.000 0.251 139 I C 0.843 176.936 176.117 -0.040 0.000 1.102 139 I CA 0.824 62.075 61.300 -0.081 0.000 1.442 139 I CB 0.387 38.279 38.000 -0.179 0.000 1.194 139 I HN 0.695 nan 8.210 nan 0.000 0.448 140 T N -1.037 113.487 114.554 -0.049 0.000 2.893 140 T HA 0.161 4.511 4.350 -0.000 0.000 0.337 140 T C 0.197 174.865 174.700 -0.055 0.000 1.587 140 T CA -0.137 61.954 62.100 -0.016 0.000 1.066 140 T CB 1.219 70.107 68.868 0.034 0.000 1.414 140 T HN 0.212 nan 8.240 nan 0.000 0.488 141 T N 0.675 115.195 114.554 -0.056 0.000 3.122 141 T HA 0.281 4.631 4.350 -0.000 0.000 0.250 141 T C 0.636 175.277 174.700 -0.099 0.000 1.067 141 T CA 0.055 62.095 62.100 -0.099 0.000 0.966 141 T CB -0.016 68.805 68.868 -0.078 0.000 1.002 141 T HN 0.601 nan 8.240 nan 0.000 0.542 142 Q N 0.167 119.913 119.800 -0.090 0.000 2.233 142 Q HA 0.545 4.885 4.340 -0.000 0.000 0.340 142 Q C 1.286 177.159 176.000 -0.211 0.000 0.899 142 Q CA -0.284 55.433 55.803 -0.143 0.000 1.139 142 Q CB 0.941 29.602 28.738 -0.128 0.000 1.273 142 Q HN 0.544 nan 8.270 nan 0.000 0.431 143 A N 0.824 123.538 122.820 -0.178 0.000 2.119 143 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 143 A C 2.058 179.322 177.584 -0.534 0.000 1.152 143 A CA 0.626 52.468 52.037 -0.324 0.000 0.708 143 A CB -0.131 18.866 19.000 -0.006 0.000 0.805 143 A HN 0.236 nan 8.150 nan 0.000 0.460 144 R N 0.084 120.333 120.500 -0.419 0.000 2.083 144 R HA -0.142 4.198 4.340 -0.000 0.000 0.237 144 R C 1.896 177.870 176.300 -0.543 0.000 1.137 144 R CA 2.320 58.074 56.100 -0.577 0.000 0.951 144 R CB -0.969 28.931 30.300 -0.667 0.000 0.851 144 R HN 0.452 nan 8.270 nan 0.000 0.434 145 T N 1.422 115.708 114.554 -0.446 0.000 2.746 145 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 145 T C 1.797 176.243 174.700 -0.423 0.000 1.039 145 T CA 1.526 63.411 62.100 -0.358 0.000 1.142 145 T CB -0.064 68.632 68.868 -0.286 0.000 0.866 145 T HN 0.168 nan 8.240 nan 0.000 0.444 146 M N 0.773 119.960 119.600 -0.688 0.000 2.319 146 M HA 0.069 4.549 4.480 -0.000 0.000 0.265 146 M C 2.371 178.137 176.300 -0.891 0.000 1.068 146 M CA 0.607 55.310 55.300 -0.995 0.000 1.118 146 M CB -1.357 30.029 32.600 -2.023 0.000 1.395 146 M HN 0.124 nan 8.290 nan 0.000 0.435 147 V N -0.512 118.908 119.914 -0.824 0.000 2.407 147 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 147 V C 2.428 178.468 176.094 -0.090 0.000 1.055 147 V CA 1.558 63.528 62.300 -0.551 0.000 1.049 147 V CB -0.596 30.958 31.823 -0.448 0.000 0.662 147 V HN 0.345 nan 8.190 nan 0.000 0.455 148 V N -1.077 118.795 119.914 -0.071 0.000 2.685 148 V HA -0.033 4.087 4.120 -0.000 0.000 0.244 148 V C 2.329 178.433 176.094 0.016 0.000 1.054 148 V CA 1.456 63.775 62.300 0.031 0.000 1.076 148 V CB -0.103 31.745 31.823 0.043 0.000 0.725 148 V HN 0.472 nan 8.190 nan 0.000 0.467 149 K N -0.181 120.183 120.400 -0.059 0.000 2.148 149 K HA -0.094 4.226 4.320 -0.000 0.000 0.204 149 K C 0.565 177.196 176.600 0.051 0.000 1.050 149 K CA 1.456 57.727 56.287 -0.028 0.000 0.942 149 K CB 0.001 32.449 32.500 -0.086 0.000 0.724 149 K HN 0.439 nan 8.250 nan 0.000 0.446 150 D N -0.152 120.313 120.400 0.107 0.000 2.749 150 D HA 0.096 4.736 4.640 -0.000 0.000 0.338 150 D C -1.947 174.629 176.300 0.460 0.000 1.236 150 D CA -2.070 52.100 54.000 0.284 0.000 0.845 150 D CB 0.869 41.934 40.800 0.442 0.000 1.080 150 D HN -0.097 nan 8.370 nan 0.000 0.497 151 P HA -0.089 nan 4.420 nan 0.000 0.225 151 P C 0.677 178.207 177.300 0.383 0.000 1.148 151 P CA 0.709 64.079 63.100 0.450 0.000 0.779 151 P CB 0.569 32.425 31.700 0.261 0.000 0.780 152 E N -0.553 119.798 120.200 0.251 0.000 2.474 152 E HA 0.201 4.551 4.350 -0.000 0.000 0.194 152 E C 1.125 177.656 176.600 -0.115 0.000 1.041 152 E CA 0.160 56.636 56.400 0.127 0.000 0.874 152 E CB -0.408 29.344 29.700 0.087 0.000 0.914 152 E HN 0.152 nan 8.360 nan 0.000 0.498 153 A N 1.214 124.065 122.820 0.051 0.000 2.869 153 A HA -0.316 4.004 4.320 -0.000 0.000 0.280 153 A C 1.292 178.852 177.584 -0.038 0.000 1.458 153 A CA 1.397 53.420 52.037 -0.024 0.000 0.776 153 A CB -2.251 16.261 19.000 -0.814 0.000 1.028 153 A HN 0.299 nan 8.150 nan 0.000 0.547 154 K N -0.628 119.817 120.400 0.074 0.000 2.155 154 K HA -0.068 4.252 4.320 -0.000 0.000 0.203 154 K C 0.433 177.069 176.600 0.060 0.000 1.052 154 K CA 1.348 57.663 56.287 0.047 0.000 0.948 154 K CB -0.015 32.527 32.500 0.071 0.000 0.728 154 K HN 0.594 nan 8.250 nan 0.000 0.448 155 D N -0.111 120.367 120.400 0.129 0.000 2.402 155 D HA 0.030 4.669 4.640 -0.000 0.000 0.216 155 D C -0.231 175.918 176.300 -0.251 0.000 1.128 155 D CA -0.265 53.778 54.000 0.073 0.000 0.833 155 D CB -0.137 40.805 40.800 0.237 0.000 0.971 155 D HN 0.004 nan 8.370 nan 0.000 0.503 156 F N 3.585 123.157 119.950 -0.630 0.000 2.602 156 F HA 0.107 4.633 4.527 -0.000 0.000 0.367 156 F C -1.294 174.145 175.800 -0.601 0.000 1.126 156 F CA -1.165 56.139 58.000 -1.160 0.000 1.321 156 F CB 0.907 39.436 39.000 -0.784 0.000 1.094 156 F HN -0.145 nan 8.300 nan 0.000 0.594 157 P HA 0.030 nan 4.420 nan 0.000 0.249 157 P C -1.094 175.811 177.300 -0.658 0.000 1.583 157 P CA 0.104 62.171 63.100 -1.721 0.000 0.988 157 P CB -0.194 30.696 31.700 -1.351 0.000 1.530 158 W N -0.481 120.709 121.300 -0.183 0.000 5.820 158 W HA -0.105 4.555 4.660 -0.000 0.000 0.415 158 W C -2.307 174.151 176.519 -0.102 0.000 1.627 158 W CA -0.978 56.306 57.345 -0.102 0.000 0.991 158 W CB -2.682 26.729 29.460 -0.082 0.000 2.842 158 W HN 0.262 nan 8.180 nan 0.000 1.416 159 P HA 0.006 nan 4.420 nan 0.000 0.268 159 P C 0.725 178.050 177.300 0.040 0.000 1.204 159 P CA 0.361 63.473 63.100 0.020 0.000 0.768 159 P CB 0.732 32.420 31.700 -0.019 0.000 0.842 160 N N 2.229 120.945 118.700 0.027 0.000 2.727 160 N HA -0.143 4.596 4.740 -0.000 0.000 0.251 160 N C 0.490 176.013 175.510 0.021 0.000 1.040 160 N CA 0.565 53.626 53.050 0.019 0.000 0.712 160 N CB -1.491 37.005 38.487 0.014 0.000 0.912 160 N HN 0.098 nan 8.380 nan 0.000 0.545 161 V N 0.268 120.195 119.914 0.022 0.000 2.594 161 V HA -0.209 3.911 4.120 -0.000 0.000 0.253 161 V C 1.887 177.968 176.094 -0.021 0.000 1.069 161 V CA 2.119 64.418 62.300 -0.002 0.000 1.082 161 V CB -0.316 31.480 31.823 -0.045 0.000 0.680 161 V HN 0.467 nan 8.190 nan 0.000 0.469 162 E N 0.671 120.860 120.200 -0.019 0.000 2.273 162 E HA -0.225 4.125 4.350 -0.000 0.000 0.198 162 E C 2.196 178.788 176.600 -0.014 0.000 1.002 162 E CA 1.328 57.716 56.400 -0.020 0.000 0.828 162 E CB -0.536 29.157 29.700 -0.011 0.000 0.747 162 E HN 0.639 nan 8.360 nan 0.000 0.491 163 A N 0.852 123.668 122.820 -0.007 0.000 1.933 163 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 163 A C 1.834 179.413 177.584 -0.008 0.000 1.175 163 A CA 1.828 53.863 52.037 -0.003 0.000 0.628 163 A CB -0.791 18.211 19.000 0.003 0.000 0.814 163 A HN 0.232 nan 8.150 nan 0.000 0.444 164 K N 0.053 120.446 120.400 -0.013 0.000 2.278 164 K HA 0.538 4.858 4.320 -0.000 0.000 0.237 164 K C -0.055 176.531 176.600 -0.024 0.000 1.229 164 K CA 0.764 57.041 56.287 -0.017 0.000 1.155 164 K CB -1.377 31.110 32.500 -0.021 0.000 1.590 164 K HN 1.234 nan 8.250 nan 0.000 0.290 165 K N 0.000 120.388 120.400 -0.020 0.000 2.780 165 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 165 K CA 0.000 nan 56.287 nan 0.000 0.838 165 K CB 0.000 nan 32.500 nan 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543