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 3l7q_1_G DATA FIRST_RESID 2 DATA SEQUENCE KKIHTDKAPA AIGPYVQGKI VGNLLFASGQ VPLSPETGQV IGTTIEEQTQ DATA SEQUENCE QVLKNISAIL TEAGTDFDHV VKTTCFLSDI DDFVPFNEVY ATAFKSDFPA DATA SEQUENCE RSAVEVARLP KDVKIEIEVI AELI 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.616 176.600 0.027 0.000 0.988 2 K CA 0.000 56.299 56.287 0.021 0.000 0.838 2 K CB 0.000 32.512 32.500 0.019 0.000 1.064 3 K N 2.447 122.861 120.400 0.023 0.000 2.156 3 K HA 0.595 4.915 4.320 -0.000 0.000 0.250 3 K C -0.816 175.803 176.600 0.032 0.000 0.955 3 K CA -0.760 55.543 56.287 0.027 0.000 0.855 3 K CB 1.300 33.809 32.500 0.016 0.000 1.101 3 K HN 0.258 nan 8.250 nan 0.000 0.434 4 I N 1.781 122.374 120.570 0.037 0.000 2.441 4 I HA 0.298 4.468 4.170 -0.000 0.000 0.295 4 I C -0.876 175.281 176.117 0.065 0.000 0.994 4 I CA -0.313 61.008 61.300 0.035 0.000 1.144 4 I CB 1.558 39.566 38.000 0.013 0.000 1.314 4 I HN 0.804 nan 8.210 nan 0.000 0.445 5 H N 3.199 122.250 119.070 -0.031 0.000 2.851 5 H HA 0.768 5.324 4.556 0.000 0.000 0.372 5 H C -1.218 174.091 175.328 -0.031 0.000 1.158 5 H CA -0.431 55.594 56.048 -0.039 0.000 1.159 5 H CB 1.860 31.594 29.762 -0.047 0.000 1.757 5 H HN 0.532 nan 8.280 nan 0.000 0.546 6 T N 2.959 116.946 114.554 -0.944 0.000 3.041 6 T HA 0.153 4.503 4.350 -0.000 0.000 0.321 6 T C -0.260 174.095 174.700 -0.575 0.000 1.184 6 T CA -0.692 61.069 62.100 -0.564 0.000 1.050 6 T CB 1.005 69.723 68.868 -0.249 0.000 1.159 6 T HN 0.699 nan 8.240 nan 0.000 0.469 7 D N 2.496 122.740 120.400 -0.261 0.000 2.350 7 D HA 0.050 4.690 4.640 -0.000 0.000 0.216 7 D C 1.401 177.653 176.300 -0.080 0.000 0.968 7 D CA 0.794 54.739 54.000 -0.092 0.000 0.894 7 D CB 0.352 41.154 40.800 0.004 0.000 0.909 7 D HN 0.523 nan 8.370 nan 0.000 0.520 8 K N -0.256 120.082 120.400 -0.104 0.000 2.404 8 K HA 0.334 4.654 4.320 -0.000 0.000 0.194 8 K C 0.143 176.709 176.600 -0.057 0.000 1.023 8 K CA -0.099 56.148 56.287 -0.065 0.000 1.094 8 K CB 0.819 33.281 32.500 -0.063 0.000 0.841 8 K HN 0.011 nan 8.250 nan 0.000 0.523 9 A N 1.523 124.298 122.820 -0.075 0.000 2.556 9 A HA 0.530 4.850 4.320 -0.000 0.000 0.294 9 A C -2.851 174.717 177.584 -0.026 0.000 1.091 9 A CA -1.736 50.277 52.037 -0.040 0.000 0.704 9 A CB 1.048 20.020 19.000 -0.046 0.000 1.300 9 A HN -0.161 nan 8.150 nan 0.000 0.406 10 P HA 0.280 nan 4.420 nan 0.000 0.262 10 P C 0.079 177.414 177.300 0.057 0.000 1.182 10 P CA 0.469 63.598 63.100 0.049 0.000 0.761 10 P CB 0.422 32.170 31.700 0.080 0.000 0.795 11 A N 3.588 126.452 122.820 0.074 0.000 2.520 11 A HA 0.383 4.703 4.320 -0.000 0.000 0.235 11 A C 0.639 178.265 177.584 0.070 0.000 1.065 11 A CA 0.216 52.317 52.037 0.106 0.000 0.764 11 A CB -0.313 18.755 19.000 0.113 0.000 1.002 11 A HN 0.566 nan 8.150 nan 0.000 0.502 12 A N 2.826 125.632 122.820 -0.023 0.000 2.650 12 A HA 0.532 4.852 4.320 -0.000 0.000 0.320 12 A C 0.002 177.499 177.584 -0.146 0.000 1.466 12 A CA -0.443 51.414 52.037 -0.301 0.000 1.099 12 A CB -0.798 17.788 19.000 -0.691 0.000 1.136 12 A HN 0.693 nan 8.150 nan 0.000 0.532 13 I N 2.118 122.730 120.570 0.071 0.000 2.337 13 I HA 0.623 4.793 4.170 -0.000 0.000 0.291 13 I C 0.953 177.195 176.117 0.208 0.000 1.046 13 I CA 0.348 61.710 61.300 0.103 0.000 1.324 13 I CB 0.340 38.403 38.000 0.105 0.000 1.409 13 I HN 0.818 nan 8.210 nan 0.000 0.494 14 G N 6.994 115.872 108.800 0.130 0.000 2.373 14 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.634 14 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.634 14 G C -2.888 172.118 174.900 0.177 0.000 1.267 14 G CA -0.883 44.323 45.100 0.176 0.000 1.008 14 G HN 0.518 nan 8.290 nan 0.000 0.497 15 P HA 0.400 nan 4.420 nan 0.000 0.212 15 P C -0.899 176.538 177.300 0.228 0.000 1.816 15 P CA 0.256 63.441 63.100 0.141 0.000 0.944 15 P CB -1.010 30.746 31.700 0.092 0.000 1.896 16 Y N -0.841 119.471 120.300 0.021 0.000 2.641 16 Y HA 0.613 5.163 4.550 -0.000 0.000 0.333 16 Y C -1.459 174.465 175.900 0.041 0.000 1.174 16 Y CA -1.571 56.547 58.100 0.030 0.000 1.057 16 Y CB 0.936 39.415 38.460 0.033 0.000 1.322 16 Y HN -0.059 nan 8.280 nan 0.000 0.457 17 V N 0.263 120.123 119.914 -0.091 0.000 2.960 17 V HA 0.457 4.577 4.120 -0.000 0.000 0.315 17 V C 0.767 176.814 176.094 -0.078 0.000 1.087 17 V CA -0.792 61.384 62.300 -0.207 0.000 0.982 17 V CB 1.819 33.609 31.823 -0.056 0.000 1.039 17 V HN 1.104 nan 8.190 nan 0.000 0.437 18 Q N 1.816 121.565 119.800 -0.086 0.000 2.096 18 Q HA 0.080 4.420 4.340 -0.000 0.000 0.208 18 Q C 0.948 177.000 176.000 0.086 0.000 0.993 18 Q CA 2.173 57.995 55.803 0.031 0.000 0.862 18 Q CB -0.115 28.616 28.738 -0.012 0.000 0.915 18 Q HN 1.101 nan 8.270 nan 0.000 0.416 19 G N -0.549 108.292 108.800 0.068 0.000 2.703 19 G HA2 0.496 4.456 3.960 -0.000 0.000 0.294 19 G HA3 0.496 4.456 3.960 -0.000 0.000 0.294 19 G C -1.997 172.959 174.900 0.092 0.000 1.451 19 G CA -0.742 44.417 45.100 0.098 0.000 0.869 19 G HN -0.072 nan 8.290 nan 0.000 0.516 20 K N 0.681 121.159 120.400 0.131 0.000 2.378 20 K HA 0.693 5.013 4.320 -0.000 0.000 0.252 20 K C -0.670 176.024 176.600 0.157 0.000 0.931 20 K CA -0.718 55.637 56.287 0.114 0.000 0.794 20 K CB 1.629 34.181 32.500 0.087 0.000 1.181 20 K HN 0.396 nan 8.250 nan 0.000 0.425 21 I N 3.634 124.271 120.570 0.111 0.000 2.385 21 I HA 0.352 4.521 4.170 -0.000 0.000 0.294 21 I C -0.703 175.482 176.117 0.114 0.000 0.988 21 I CA -0.960 60.412 61.300 0.120 0.000 1.265 21 I CB 1.763 39.804 38.000 0.068 0.000 1.388 21 I HN 0.268 nan 8.210 nan 0.000 0.480 22 V N 6.557 126.564 119.914 0.155 0.000 2.569 22 V HA 0.759 4.879 4.120 -0.000 0.000 0.301 22 V C 0.438 176.599 176.094 0.110 0.000 1.044 22 V CA 0.620 62.986 62.300 0.110 0.000 0.874 22 V CB 0.849 32.726 31.823 0.090 0.000 1.002 22 V HN 1.065 nan 8.190 nan 0.000 0.424 23 G N 6.423 115.265 108.800 0.069 0.000 2.596 23 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.304 23 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.304 23 G C 0.771 175.702 174.900 0.052 0.000 1.189 23 G CA 0.815 45.949 45.100 0.057 0.000 0.986 23 G HN 0.849 nan 8.290 nan 0.000 0.548 24 N N 0.793 119.525 118.700 0.053 0.000 2.353 24 N HA 0.191 4.930 4.740 -0.000 0.000 0.185 24 N C 0.647 176.179 175.510 0.036 0.000 1.098 24 N CA 0.308 53.380 53.050 0.037 0.000 0.872 24 N CB -0.017 38.487 38.487 0.029 0.000 0.970 24 N HN 0.470 nan 8.380 nan 0.000 0.467 25 L N 1.439 122.703 121.223 0.069 0.000 2.289 25 L HA 0.352 4.692 4.340 -0.000 0.000 0.285 25 L C -0.193 176.717 176.870 0.068 0.000 1.049 25 L CA -0.883 53.979 54.840 0.037 0.000 0.804 25 L CB 1.577 43.676 42.059 0.067 0.000 1.195 25 L HN -0.097 nan 8.230 nan 0.000 0.428 26 L N 3.383 124.599 121.223 -0.013 0.000 2.265 26 L HA 0.415 4.755 4.340 -0.000 0.000 0.288 26 L C -1.019 175.809 176.870 -0.070 0.000 1.058 26 L CA 0.477 55.334 54.840 0.028 0.000 0.809 26 L CB 0.399 42.461 42.059 0.004 0.000 1.179 26 L HN 0.238 nan 8.230 nan 0.000 0.429 27 F N 5.444 125.423 119.950 0.049 0.000 2.313 27 F HA 0.608 5.135 4.527 0.000 0.000 0.369 27 F C 0.809 176.651 175.800 0.070 0.000 1.109 27 F CA -0.312 57.725 58.000 0.062 0.000 1.132 27 F CB 0.950 39.986 39.000 0.060 0.000 1.291 27 F HN 0.690 nan 8.300 nan 0.000 0.496 28 A N 2.400 125.323 122.820 0.171 0.000 2.302 28 A HA 0.601 4.921 4.320 -0.000 0.000 0.285 28 A C 0.234 177.931 177.584 0.188 0.000 1.105 28 A CA -0.479 51.649 52.037 0.152 0.000 0.816 28 A CB 0.489 19.552 19.000 0.104 0.000 1.067 28 A HN 0.567 nan 8.150 nan 0.000 0.489 29 S N 0.123 115.938 115.700 0.192 0.000 2.580 29 S HA 0.445 4.915 4.470 -0.000 0.000 0.274 29 S C 0.961 175.675 174.600 0.189 0.000 1.329 29 S CA 0.166 58.495 58.200 0.215 0.000 1.036 29 S CB 0.835 64.217 63.200 0.304 0.000 0.919 29 S HN 1.204 nan 8.310 nan 0.000 0.515 30 G N 2.779 111.687 108.800 0.180 0.000 2.150 30 G HA2 0.056 4.016 3.960 -0.000 0.000 0.250 30 G HA3 0.056 4.016 3.960 -0.000 0.000 0.250 30 G C -0.273 174.724 174.900 0.161 0.000 1.179 30 G CA -0.186 45.027 45.100 0.188 0.000 0.934 30 G HN 0.511 nan 8.290 nan 0.000 0.453 31 Q N 0.311 120.209 119.800 0.163 0.000 2.241 31 Q HA 0.456 4.796 4.340 -0.000 0.000 0.254 31 Q C 0.386 176.467 176.000 0.134 0.000 0.917 31 Q CA -0.538 55.351 55.803 0.143 0.000 0.919 31 Q CB 1.769 30.590 28.738 0.139 0.000 1.237 31 Q HN 0.556 nan 8.270 nan 0.000 0.434 32 V N -0.330 119.650 119.914 0.110 0.000 2.919 32 V HA 0.581 4.701 4.120 -0.000 0.000 0.316 32 V C -2.233 173.912 176.094 0.085 0.000 1.077 32 V CA -2.411 59.945 62.300 0.093 0.000 0.977 32 V CB 1.693 33.559 31.823 0.070 0.000 1.039 32 V HN 0.548 nan 8.190 nan 0.000 0.441 33 P HA 0.229 nan 4.420 nan 0.000 0.271 33 P C -0.149 177.185 177.300 0.057 0.000 1.535 33 P CA 0.102 63.244 63.100 0.070 0.000 0.820 33 P CB -0.278 31.463 31.700 0.068 0.000 1.606 34 L N -0.343 120.914 121.223 0.057 0.000 2.350 34 L HA 0.253 4.593 4.340 -0.000 0.000 0.275 34 L C 1.127 178.024 176.870 0.045 0.000 1.099 34 L CA -0.595 54.275 54.840 0.049 0.000 0.808 34 L CB 0.957 43.048 42.059 0.054 0.000 1.149 34 L HN -0.016 nan 8.230 nan 0.000 0.442 35 S N 3.162 118.884 115.700 0.037 0.000 2.549 35 S HA 0.213 4.683 4.470 -0.000 0.000 0.279 35 S C -1.565 173.054 174.600 0.031 0.000 1.321 35 S CA -1.153 57.065 58.200 0.031 0.000 1.054 35 S CB 0.897 64.113 63.200 0.026 0.000 0.899 35 S HN 0.414 nan 8.310 nan 0.000 0.497 36 P HA 0.143 nan 4.420 nan 0.000 0.235 36 P C 0.585 177.898 177.300 0.021 0.000 1.177 36 P CA 0.442 63.555 63.100 0.021 0.000 0.785 36 P CB 0.295 31.998 31.700 0.006 0.000 0.885 37 E N -0.090 120.122 120.200 0.019 0.000 2.022 37 E HA -0.092 4.258 4.350 -0.000 0.000 0.190 37 E C 2.205 178.818 176.600 0.022 0.000 0.973 37 E CA 1.989 58.400 56.400 0.019 0.000 0.816 37 E CB -1.189 28.520 29.700 0.015 0.000 0.781 37 E HN 0.234 nan 8.360 nan 0.000 0.456 38 T N -2.587 111.980 114.554 0.022 0.000 2.612 38 T HA 0.056 4.406 4.350 -0.000 0.000 0.259 38 T C 1.653 176.371 174.700 0.028 0.000 1.065 38 T CA 1.627 63.740 62.100 0.023 0.000 1.167 38 T CB -0.465 68.416 68.868 0.022 0.000 0.863 38 T HN 0.406 nan 8.240 nan 0.000 0.407 39 G N 0.574 109.393 108.800 0.032 0.000 2.175 39 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.182 39 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.182 39 G C -0.152 174.768 174.900 0.033 0.000 1.003 39 G CA -0.014 45.108 45.100 0.037 0.000 0.666 39 G HN 0.769 nan 8.290 nan 0.000 0.506 40 Q N -0.079 119.739 119.800 0.029 0.000 2.241 40 Q HA 0.656 4.996 4.340 -0.000 0.000 0.262 40 Q C 0.315 176.332 176.000 0.029 0.000 1.014 40 Q CA -0.790 55.029 55.803 0.027 0.000 0.885 40 Q CB 2.166 30.917 28.738 0.022 0.000 1.311 40 Q HN 0.223 nan 8.270 nan 0.000 0.461 41 V N 2.170 122.100 119.914 0.027 0.000 2.508 41 V HA 0.187 4.307 4.120 -0.000 0.000 0.281 41 V C 0.424 176.536 176.094 0.029 0.000 1.041 41 V CA -0.097 62.221 62.300 0.030 0.000 1.016 41 V CB 0.261 32.101 31.823 0.028 0.000 0.984 41 V HN 0.533 nan 8.190 nan 0.000 0.478 42 I N 4.959 125.548 120.570 0.033 0.000 2.315 42 I HA 0.667 4.837 4.170 -0.000 0.000 0.291 42 I C 0.762 176.899 176.117 0.034 0.000 1.006 42 I CA 0.409 61.728 61.300 0.031 0.000 1.265 42 I CB 0.982 39.001 38.000 0.031 0.000 1.387 42 I HN 0.913 nan 8.210 nan 0.000 0.475 43 G N 3.803 112.621 108.800 0.030 0.000 2.629 43 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.686 43 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.686 43 G C -0.033 174.885 174.900 0.030 0.000 1.232 43 G CA -0.297 44.821 45.100 0.031 0.000 0.803 43 G HN 0.523 nan 8.290 nan 0.000 0.638 44 T N -0.083 114.488 114.554 0.029 0.000 2.999 44 T HA 0.310 4.660 4.350 -0.000 0.000 0.247 44 T C 1.497 176.216 174.700 0.031 0.000 1.012 44 T CA 1.637 63.753 62.100 0.027 0.000 1.048 44 T CB 0.078 68.960 68.868 0.023 0.000 1.020 44 T HN 1.497 nan 8.240 nan 0.000 0.478 45 T N 0.369 114.944 114.554 0.035 0.000 2.928 45 T HA 0.495 4.845 4.350 -0.000 0.000 0.284 45 T C 1.288 176.019 174.700 0.052 0.000 1.008 45 T CA -0.753 61.371 62.100 0.041 0.000 1.057 45 T CB 1.283 70.175 68.868 0.038 0.000 1.018 45 T HN -0.091 nan 8.240 nan 0.000 0.493 46 I N 1.641 122.248 120.570 0.061 0.000 2.113 46 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 46 I C 2.154 178.330 176.117 0.098 0.000 1.057 46 I CA 1.921 63.272 61.300 0.085 0.000 1.314 46 I CB -0.706 37.353 38.000 0.098 0.000 1.022 46 I HN 0.910 nan 8.210 nan 0.000 0.408 47 E N 0.456 120.703 120.200 0.078 0.000 2.035 47 E HA -0.302 4.048 4.350 -0.000 0.000 0.204 47 E C 2.213 178.847 176.600 0.058 0.000 1.025 47 E CA 2.345 58.782 56.400 0.063 0.000 0.835 47 E CB -0.422 29.303 29.700 0.042 0.000 0.764 47 E HN 0.620 nan 8.360 nan 0.000 0.457 48 E N 0.285 120.514 120.200 0.048 0.000 2.085 48 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 48 E C 2.213 178.845 176.600 0.052 0.000 0.994 48 E CA 1.213 57.639 56.400 0.042 0.000 0.801 48 E CB -0.060 29.660 29.700 0.035 0.000 0.743 48 E HN 0.325 nan 8.360 nan 0.000 0.453 49 Q N -0.293 119.545 119.800 0.063 0.000 2.170 49 Q HA -0.115 4.225 4.340 -0.000 0.000 0.203 49 Q C 2.042 178.099 176.000 0.095 0.000 0.976 49 Q CA 1.428 57.274 55.803 0.072 0.000 0.858 49 Q CB -0.047 28.735 28.738 0.073 0.000 0.907 49 Q HN 0.254 nan 8.270 nan 0.000 0.433 50 T N 0.688 115.311 114.554 0.114 0.000 2.942 50 T HA -0.116 4.234 4.350 -0.000 0.000 0.265 50 T C 1.701 176.457 174.700 0.092 0.000 1.062 50 T CA 0.855 63.044 62.100 0.149 0.000 1.139 50 T CB -0.045 68.947 68.868 0.208 0.000 0.883 50 T HN 0.131 nan 8.240 nan 0.000 0.468 51 Q N 1.156 120.990 119.800 0.057 0.000 2.112 51 Q HA -0.184 4.156 4.340 -0.000 0.000 0.206 51 Q C 2.289 178.315 176.000 0.044 0.000 0.987 51 Q CA 1.770 57.591 55.803 0.030 0.000 0.858 51 Q CB -0.221 28.530 28.738 0.022 0.000 0.905 51 Q HN 0.444 nan 8.270 nan 0.000 0.420 52 Q N -1.233 118.600 119.800 0.056 0.000 2.123 52 Q HA -0.012 4.328 4.340 -0.000 0.000 0.196 52 Q C 1.894 177.939 176.000 0.075 0.000 0.958 52 Q CA 1.193 57.031 55.803 0.057 0.000 0.841 52 Q CB -0.161 28.609 28.738 0.052 0.000 0.915 52 Q HN 0.268 nan 8.270 nan 0.000 0.455 53 V N 0.811 120.783 119.914 0.096 0.000 2.380 53 V HA -0.294 3.826 4.120 -0.000 0.000 0.251 53 V C 2.244 178.419 176.094 0.134 0.000 1.063 53 V CA 1.804 64.177 62.300 0.121 0.000 1.055 53 V CB -0.553 31.362 31.823 0.154 0.000 0.657 53 V HN 0.390 nan 8.190 nan 0.000 0.455 54 L N -0.886 120.411 121.223 0.124 0.000 2.044 54 L HA -0.152 4.188 4.340 -0.000 0.000 0.205 54 L C 2.594 179.581 176.870 0.195 0.000 1.075 54 L CA 1.582 56.512 54.840 0.151 0.000 0.747 54 L CB -0.539 41.530 42.059 0.017 0.000 0.903 54 L HN 0.260 nan 8.230 nan 0.000 0.435 55 K N -0.017 120.449 120.400 0.110 0.000 2.044 55 K HA -0.191 4.129 4.320 -0.000 0.000 0.210 55 K C 1.898 178.522 176.600 0.041 0.000 1.049 55 K CA 1.670 57.999 56.287 0.070 0.000 0.927 55 K CB -0.278 32.247 32.500 0.041 0.000 0.713 55 K HN 0.262 nan 8.250 nan 0.000 0.443 56 N N 1.116 119.848 118.700 0.052 0.000 2.069 56 N HA -0.147 4.593 4.740 -0.000 0.000 0.191 56 N C 1.831 177.356 175.510 0.026 0.000 1.031 56 N CA 1.203 54.275 53.050 0.037 0.000 0.852 56 N CB -0.305 38.218 38.487 0.059 0.000 1.018 56 N HN 0.173 nan 8.380 nan 0.000 0.423 57 I N -0.021 120.589 120.570 0.067 0.000 2.286 57 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 57 I C 2.391 178.439 176.117 -0.114 0.000 1.115 57 I CA 0.851 62.177 61.300 0.044 0.000 1.392 57 I CB -0.238 37.864 38.000 0.171 0.000 1.065 57 I HN 0.095 nan 8.210 nan 0.000 0.418 58 S N 0.329 115.937 115.700 -0.153 0.000 2.368 58 S HA -0.182 4.288 4.470 -0.000 0.000 0.225 58 S C 2.243 176.693 174.600 -0.249 0.000 1.030 58 S CA 1.417 59.385 58.200 -0.387 0.000 0.999 58 S CB -0.224 62.836 63.200 -0.234 0.000 0.844 58 S HN 0.485 nan 8.310 nan 0.000 0.459 59 A N 1.552 124.290 122.820 -0.137 0.000 1.883 59 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 59 A C 2.072 179.583 177.584 -0.122 0.000 1.186 59 A CA 1.716 53.684 52.037 -0.116 0.000 0.624 59 A CB -0.887 18.061 19.000 -0.086 0.000 0.822 59 A HN 0.627 nan 8.150 nan 0.000 0.444 60 I N -0.385 120.122 120.570 -0.106 0.000 2.264 60 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 60 I C 2.335 178.391 176.117 -0.101 0.000 1.111 60 I CA 1.169 62.417 61.300 -0.086 0.000 1.382 60 I CB -0.363 37.612 38.000 -0.042 0.000 1.060 60 I HN 0.299 nan 8.210 nan 0.000 0.418 61 L N -0.236 120.893 121.223 -0.156 0.000 2.109 61 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 61 L C 2.618 179.391 176.870 -0.162 0.000 1.086 61 L CA 1.301 56.036 54.840 -0.175 0.000 0.760 61 L CB -0.864 41.012 42.059 -0.304 0.000 0.910 61 L HN 0.217 nan 8.230 nan 0.000 0.437 62 T N -0.862 113.586 114.554 -0.176 0.000 2.746 62 T HA -0.223 4.127 4.350 -0.000 0.000 0.267 62 T C 1.781 176.420 174.700 -0.101 0.000 1.039 62 T CA 1.611 63.627 62.100 -0.140 0.000 1.142 62 T CB -0.077 68.710 68.868 -0.135 0.000 0.866 62 T HN 0.228 nan 8.240 nan 0.000 0.444 63 E N 1.316 121.460 120.200 -0.093 0.000 2.150 63 E HA 0.049 4.398 4.350 -0.000 0.000 0.193 63 E C 1.893 178.460 176.600 -0.055 0.000 0.985 63 E CA 1.050 57.409 56.400 -0.069 0.000 0.814 63 E CB -0.324 29.333 29.700 -0.073 0.000 0.752 63 E HN 0.443 nan 8.360 nan 0.000 0.466 64 A N -0.371 122.414 122.820 -0.059 0.000 2.251 64 A HA 0.386 4.706 4.320 -0.000 0.000 0.209 64 A C 1.402 178.953 177.584 -0.056 0.000 1.187 64 A CA 0.580 52.591 52.037 -0.043 0.000 0.823 64 A CB -0.634 18.346 19.000 -0.033 0.000 0.846 64 A HN 0.402 nan 8.150 nan 0.000 0.486 65 G N -0.519 108.238 108.800 -0.072 0.000 2.333 65 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.296 65 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.296 65 G C 0.141 174.973 174.900 -0.112 0.000 1.059 65 G CA 0.833 45.882 45.100 -0.086 0.000 1.050 65 G HN 1.159 nan 8.290 nan 0.000 0.508 66 T N -1.037 113.445 114.554 -0.119 0.000 2.654 66 T HA 0.733 5.083 4.350 -0.000 0.000 0.289 66 T C -1.369 173.253 174.700 -0.129 0.000 1.062 66 T CA 0.741 62.761 62.100 -0.134 0.000 1.041 66 T CB 1.965 70.780 68.868 -0.088 0.000 1.417 66 T HN 1.018 nan 8.240 nan 0.000 0.510 67 D N -0.873 119.484 120.400 -0.072 0.000 2.713 67 D HA 0.309 4.949 4.640 -0.000 0.000 0.306 67 D C 0.326 176.606 176.300 -0.034 0.000 1.299 67 D CA -0.664 53.262 54.000 -0.122 0.000 0.823 67 D CB -0.300 40.467 40.800 -0.056 0.000 1.353 67 D HN 0.340 nan 8.370 nan 0.000 0.447 68 F N 0.830 120.729 119.950 -0.086 0.000 2.065 68 F HA -0.102 4.425 4.527 0.001 0.000 0.298 68 F C 1.900 177.683 175.800 -0.028 0.000 1.112 68 F CA 1.645 59.536 58.000 -0.182 0.000 1.212 68 F CB -0.790 37.923 39.000 -0.478 0.000 0.975 68 F HN 0.341 nan 8.300 nan 0.000 0.476 69 D N -1.410 119.070 120.400 0.134 0.000 2.271 69 D HA -0.185 4.455 4.640 -0.000 0.000 0.207 69 D C 1.432 177.648 176.300 -0.139 0.000 0.983 69 D CA 1.460 55.446 54.000 -0.023 0.000 0.878 69 D CB -0.472 40.267 40.800 -0.101 0.000 0.920 69 D HN 0.434 nan 8.370 nan 0.000 0.479 70 H N -1.335 117.774 119.070 0.065 0.000 2.542 70 H HA 0.243 4.799 4.556 0.000 0.000 0.283 70 H C -0.029 175.338 175.328 0.065 0.000 1.059 70 H CA -0.305 55.769 56.048 0.044 0.000 1.162 70 H CB 0.582 30.347 29.762 0.006 0.000 1.539 70 H HN -0.151 nan 8.280 nan 0.000 0.543 71 V N 1.788 121.829 119.914 0.211 0.000 2.637 71 V HA -0.048 4.072 4.120 -0.000 0.000 0.296 71 V C 1.431 177.590 176.094 0.109 0.000 1.046 71 V CA 0.503 62.918 62.300 0.192 0.000 1.066 71 V CB 1.491 33.533 31.823 0.366 0.000 0.968 71 V HN 0.376 nan 8.190 nan 0.000 0.483 72 V N 2.246 122.191 119.914 0.051 0.000 3.263 72 V HA 0.429 4.549 4.120 -0.000 0.000 0.248 72 V C 0.420 176.518 176.094 0.007 0.000 1.145 72 V CA 0.872 63.184 62.300 0.021 0.000 1.107 72 V CB 0.205 32.029 31.823 0.002 0.000 0.797 72 V HN 0.778 nan 8.190 nan 0.000 0.467 73 K N 1.204 121.603 120.400 -0.002 0.000 2.561 73 K HA 0.560 4.880 4.320 -0.000 0.000 0.254 73 K C -0.664 175.936 176.600 0.000 0.000 0.942 73 K CA 0.418 56.699 56.287 -0.010 0.000 0.818 73 K CB 1.876 34.365 32.500 -0.017 0.000 1.306 73 K HN 0.467 nan 8.250 nan 0.000 0.435 74 T N -0.351 114.201 114.554 -0.004 0.000 2.912 74 T HA 0.702 5.052 4.350 -0.000 0.000 0.288 74 T C -0.789 173.879 174.700 -0.054 0.000 1.030 74 T CA -0.592 61.517 62.100 0.015 0.000 1.020 74 T CB 1.710 70.633 68.868 0.092 0.000 1.056 74 T HN 0.394 nan 8.240 nan 0.000 0.480 75 T N 1.878 116.366 114.554 -0.110 0.000 2.840 75 T HA 0.518 4.868 4.350 -0.000 0.000 0.287 75 T C -0.585 173.800 174.700 -0.525 0.000 0.991 75 T CA -0.553 61.352 62.100 -0.326 0.000 0.964 75 T CB 0.275 68.930 68.868 -0.355 0.000 0.954 75 T HN 0.921 nan 8.240 nan 0.000 0.438 76 C N 3.915 122.883 119.300 -0.553 0.000 2.303 76 C HA 0.680 5.140 4.460 -0.000 0.000 0.326 76 C C -0.470 174.140 174.990 -0.634 0.000 1.285 76 C CA -1.073 57.639 59.018 -0.508 0.000 1.675 76 C CB -1.033 26.444 27.740 -0.439 0.000 2.289 76 C HN 0.801 nan 8.230 nan 0.000 0.512 77 F N 3.533 123.404 119.950 -0.132 0.000 2.402 77 F HA 0.607 5.134 4.527 -0.000 0.000 0.355 77 F C -0.029 175.675 175.800 -0.159 0.000 1.123 77 F CA -0.718 57.211 58.000 -0.117 0.000 1.021 77 F CB 0.565 39.530 39.000 -0.058 0.000 1.160 77 F HN 0.231 nan 8.300 nan 0.000 0.451 78 L N 2.005 123.210 121.223 -0.030 0.000 2.334 78 L HA 0.410 4.750 4.340 -0.000 0.000 0.275 78 L C 1.327 178.189 176.870 -0.012 0.000 1.036 78 L CA 0.013 54.797 54.840 -0.095 0.000 0.807 78 L CB 2.035 43.972 42.059 -0.202 0.000 1.231 78 L HN 0.689 nan 8.230 nan 0.000 0.438 79 S N -0.498 115.196 115.700 -0.011 0.000 2.428 79 S HA 0.010 4.480 4.470 -0.000 0.000 0.230 79 S C 0.372 174.975 174.600 0.005 0.000 1.014 79 S CA 0.574 58.775 58.200 0.002 0.000 0.957 79 S CB -0.078 63.124 63.200 0.005 0.000 0.784 79 S HN 0.657 nan 8.310 nan 0.000 0.499 80 D N -0.374 120.027 120.400 0.002 0.000 2.602 80 D HA 0.382 5.021 4.640 -0.000 0.000 0.245 80 D C 0.073 176.393 176.300 0.034 0.000 1.325 80 D CA -0.615 53.396 54.000 0.019 0.000 0.952 80 D CB 1.092 41.906 40.800 0.023 0.000 1.317 80 D HN -0.005 nan 8.370 nan 0.000 0.577 81 I N 2.579 123.185 120.570 0.060 0.000 2.850 81 I HA -0.142 4.028 4.170 -0.000 0.000 0.266 81 I C 1.126 177.340 176.117 0.162 0.000 1.257 81 I CA 1.172 62.555 61.300 0.138 0.000 1.465 81 I CB 0.188 38.259 38.000 0.118 0.000 1.091 81 I HN 0.373 nan 8.210 nan 0.000 0.467 82 D N 0.352 120.810 120.400 0.096 0.000 2.277 82 D HA -0.102 4.538 4.640 -0.000 0.000 0.208 82 D C 1.358 177.727 176.300 0.116 0.000 0.962 82 D CA 0.708 54.761 54.000 0.090 0.000 0.865 82 D CB -0.213 40.618 40.800 0.052 0.000 0.939 82 D HN 0.375 nan 8.370 nan 0.000 0.510 83 D N -0.127 120.338 120.400 0.108 0.000 2.378 83 D HA -0.086 4.554 4.640 -0.000 0.000 0.227 83 D C 1.601 178.010 176.300 0.182 0.000 1.012 83 D CA -0.041 54.028 54.000 0.114 0.000 0.905 83 D CB -0.273 40.569 40.800 0.070 0.000 0.895 83 D HN 0.227 nan 8.370 nan 0.000 0.532 84 F N 1.077 121.064 119.950 0.061 0.000 2.065 84 F HA -0.301 4.225 4.527 -0.000 0.000 0.298 84 F C 2.285 178.187 175.800 0.169 0.000 1.112 84 F CA 1.218 59.283 58.000 0.108 0.000 1.212 84 F CB -0.009 39.012 39.000 0.035 0.000 0.975 84 F HN -0.172 nan 8.300 nan 0.000 0.476 85 V N 1.291 121.427 119.914 0.371 0.000 2.295 85 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 85 V C -0.567 175.609 176.094 0.138 0.000 1.049 85 V CA 2.275 64.713 62.300 0.230 0.000 1.024 85 V CB -1.876 30.032 31.823 0.141 0.000 0.648 85 V HN 0.243 nan 8.190 nan 0.000 0.447 86 P HA -0.190 nan 4.420 nan 0.000 0.217 86 P C 1.795 179.143 177.300 0.080 0.000 1.151 86 P CA 1.485 64.637 63.100 0.086 0.000 0.828 86 P CB -0.218 31.534 31.700 0.086 0.000 0.788 87 F N 1.913 121.849 119.950 -0.023 0.000 2.126 87 F HA -0.208 4.318 4.527 -0.001 0.000 0.299 87 F C 1.898 177.665 175.800 -0.057 0.000 1.096 87 F CA 1.760 59.721 58.000 -0.066 0.000 1.255 87 F CB -1.392 37.498 39.000 -0.184 0.000 0.997 87 F HN -0.194 nan 8.300 nan 0.000 0.479 88 N N 0.341 118.824 118.700 -0.361 0.000 2.069 88 N HA -0.207 4.533 4.740 -0.000 0.000 0.191 88 N C 1.753 177.115 175.510 -0.246 0.000 1.031 88 N CA 1.953 54.750 53.050 -0.421 0.000 0.852 88 N CB -0.221 38.237 38.487 -0.048 0.000 1.018 88 N HN 0.488 nan 8.380 nan 0.000 0.423 89 E N -0.818 119.312 120.200 -0.116 0.000 2.077 89 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 89 E C 1.868 178.427 176.600 -0.068 0.000 0.989 89 E CA 1.005 57.373 56.400 -0.054 0.000 0.800 89 E CB 0.106 29.796 29.700 -0.018 0.000 0.746 89 E HN 0.149 nan 8.360 nan 0.000 0.452 90 V N 0.308 120.160 119.914 -0.104 0.000 2.379 90 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 90 V C 1.912 177.942 176.094 -0.106 0.000 1.044 90 V CA 1.632 63.882 62.300 -0.084 0.000 1.036 90 V CB -0.593 31.205 31.823 -0.043 0.000 0.664 90 V HN 0.320 nan 8.190 nan 0.000 0.453 91 Y N 1.757 121.828 120.300 -0.382 0.000 2.102 91 Y HA -0.357 4.193 4.550 -0.000 0.000 0.280 91 Y C 2.325 178.164 175.900 -0.101 0.000 1.178 91 Y CA 2.016 59.917 58.100 -0.331 0.000 1.146 91 Y CB -0.280 37.733 38.460 -0.744 0.000 0.968 91 Y HN 0.193 nan 8.280 nan 0.000 0.504 92 A N -1.011 121.862 122.820 0.087 0.000 2.235 92 A HA -0.056 4.264 4.320 -0.000 0.000 0.208 92 A C 2.028 179.610 177.584 -0.004 0.000 1.172 92 A CA 1.313 53.427 52.037 0.128 0.000 0.786 92 A CB -1.190 17.906 19.000 0.161 0.000 0.804 92 A HN 0.615 nan 8.150 nan 0.000 0.479 93 T N -3.158 111.341 114.554 -0.091 0.000 2.995 93 T HA 0.210 4.560 4.350 -0.000 0.000 0.269 93 T C 1.715 176.244 174.700 -0.285 0.000 1.091 93 T CA 1.160 63.175 62.100 -0.141 0.000 1.128 93 T CB -0.120 68.677 68.868 -0.118 0.000 0.891 93 T HN 0.414 nan 8.240 nan 0.000 0.492 94 A N 0.886 123.407 122.820 -0.499 0.000 1.911 94 A HA 0.463 4.783 4.320 -0.000 0.000 0.212 94 A C 0.573 177.484 177.584 -1.121 0.000 1.189 94 A CA 0.026 51.408 52.037 -1.092 0.000 0.639 94 A CB -0.216 17.701 19.000 -1.805 0.000 0.839 94 A HN 0.495 nan 8.150 nan 0.000 0.449 95 F N 0.864 120.482 119.950 -0.553 0.000 2.307 95 F HA 0.349 4.876 4.527 -0.001 0.000 0.369 95 F C 1.101 176.725 175.800 -0.294 0.000 1.076 95 F CA -0.683 57.085 58.000 -0.387 0.000 1.149 95 F CB 1.396 40.227 39.000 -0.282 0.000 1.410 95 F HN 0.048 nan 8.300 nan 0.000 0.481 96 K N 0.319 120.591 120.400 -0.214 0.000 2.262 96 K HA 0.077 4.396 4.320 -0.000 0.000 0.200 96 K C 1.004 177.388 176.600 -0.360 0.000 1.049 96 K CA 1.027 57.212 56.287 -0.170 0.000 0.979 96 K CB 0.300 32.724 32.500 -0.127 0.000 0.773 96 K HN 0.598 nan 8.250 nan 0.000 0.474 97 S N -0.212 115.073 115.700 -0.692 0.000 4.403 97 S HA 0.077 4.547 4.470 -0.000 0.000 0.183 97 S C -0.017 174.075 174.600 -0.848 0.000 1.070 97 S CA -0.460 57.352 58.200 -0.647 0.000 1.145 97 S CB 0.083 63.123 63.200 -0.267 0.000 1.585 97 S HN -0.077 nan 8.310 nan 0.000 0.634 98 D N 2.320 122.422 120.400 -0.496 0.000 2.344 98 D HA 0.499 5.139 4.640 -0.000 0.000 0.253 98 D C -1.360 174.745 176.300 -0.324 0.000 1.255 98 D CA 0.175 53.993 54.000 -0.304 0.000 0.894 98 D CB 0.035 40.727 40.800 -0.180 0.000 1.067 98 D HN 0.213 nan 8.370 nan 0.000 0.492 99 F N 2.967 122.935 119.950 0.029 0.000 2.399 99 F HA 0.391 4.918 4.527 0.000 0.000 0.334 99 F C -1.417 174.361 175.800 -0.035 0.000 1.097 99 F CA -2.056 55.947 58.000 0.005 0.000 1.076 99 F CB 0.435 39.432 39.000 -0.006 0.000 1.162 99 F HN 0.125 nan 8.300 nan 0.000 0.495 100 P HA 0.328 nan 4.420 nan 0.000 0.274 100 P C -0.884 176.431 177.300 0.024 0.000 1.246 100 P CA -0.579 62.528 63.100 0.012 0.000 0.795 100 P CB 0.574 32.212 31.700 -0.102 0.000 1.006 101 A N 1.554 124.382 122.820 0.013 0.000 2.366 101 A HA 0.489 4.809 4.320 -0.000 0.000 0.249 101 A C 0.310 177.880 177.584 -0.023 0.000 1.084 101 A CA 0.152 52.188 52.037 -0.001 0.000 0.794 101 A CB -0.088 18.913 19.000 0.002 0.000 1.034 101 A HN 0.658 nan 8.150 nan 0.000 0.491 102 R N -0.120 120.359 120.500 -0.036 0.000 2.739 102 R HA 0.597 4.937 4.340 -0.000 0.000 0.271 102 R C -1.669 174.594 176.300 -0.063 0.000 1.010 102 R CA -0.341 55.722 56.100 -0.061 0.000 0.897 102 R CB 1.739 31.979 30.300 -0.101 0.000 1.236 102 R HN 0.660 nan 8.270 nan 0.000 0.466 103 S N 0.769 116.412 115.700 -0.095 0.000 2.614 103 S HA 0.700 5.170 4.470 -0.000 0.000 0.288 103 S C -1.508 172.999 174.600 -0.155 0.000 1.137 103 S CA -0.594 57.551 58.200 -0.091 0.000 0.992 103 S CB 1.834 64.988 63.200 -0.077 0.000 1.026 103 S HN 0.682 nan 8.310 nan 0.000 0.486 104 A N 2.741 125.511 122.820 -0.083 0.000 2.318 104 A HA 0.876 5.196 4.320 -0.000 0.000 0.317 104 A C -0.294 177.289 177.584 -0.002 0.000 1.159 104 A CA -0.747 51.218 52.037 -0.121 0.000 0.799 104 A CB 0.607 19.540 19.000 -0.113 0.000 1.194 104 A HN 1.185 nan 8.150 nan 0.000 0.479 105 V N 0.047 119.935 119.914 -0.043 0.000 3.114 105 V HA 0.735 4.855 4.120 -0.000 0.000 0.308 105 V C -0.606 175.524 176.094 0.060 0.000 1.168 105 V CA -0.812 61.516 62.300 0.046 0.000 1.015 105 V CB 1.766 33.639 31.823 0.083 0.000 1.050 105 V HN 0.953 nan 8.190 nan 0.000 0.433 106 E N 1.936 122.177 120.200 0.068 0.000 2.115 106 E HA 0.583 4.933 4.350 -0.000 0.000 0.282 106 E C -0.312 176.329 176.600 0.068 0.000 0.987 106 E CA -0.723 55.710 56.400 0.055 0.000 0.797 106 E CB 1.760 31.484 29.700 0.040 0.000 1.086 106 E HN 1.094 nan 8.360 nan 0.000 0.397 107 V N 1.924 121.883 119.914 0.075 0.000 2.904 107 V HA 0.505 4.625 4.120 -0.000 0.000 0.305 107 V C 1.295 177.389 176.094 0.001 0.000 1.067 107 V CA 0.239 62.555 62.300 0.027 0.000 1.044 107 V CB 1.163 32.969 31.823 -0.030 0.000 1.050 107 V HN 0.855 nan 8.190 nan 0.000 0.475 108 A N 2.576 125.385 122.820 -0.017 0.000 1.865 108 A HA 0.029 4.349 4.320 -0.000 0.000 0.217 108 A C 1.473 179.045 177.584 -0.020 0.000 1.191 108 A CA 1.672 53.699 52.037 -0.017 0.000 0.623 108 A CB -0.283 18.703 19.000 -0.024 0.000 0.826 108 A HN 0.902 nan 8.150 nan 0.000 0.444 109 R N -2.072 118.406 120.500 -0.036 0.000 2.707 109 R HA 0.668 5.008 4.340 -0.000 0.000 0.272 109 R C -1.919 174.351 176.300 -0.050 0.000 1.011 109 R CA -0.605 55.475 56.100 -0.033 0.000 0.893 109 R CB 1.376 31.658 30.300 -0.030 0.000 1.233 109 R HN 0.323 nan 8.270 nan 0.000 0.464 110 L N 2.422 123.624 121.223 -0.034 0.000 2.341 110 L HA 0.580 4.920 4.340 -0.000 0.000 0.267 110 L C -2.205 174.648 176.870 -0.028 0.000 1.009 110 L CA -2.401 52.416 54.840 -0.038 0.000 0.819 110 L CB 2.116 44.169 42.059 -0.010 0.000 1.323 110 L HN 0.410 nan 8.230 nan 0.000 0.425 111 P HA -0.044 nan 4.420 nan 0.000 0.264 111 P C -0.377 176.919 177.300 -0.007 0.000 1.179 111 P CA 0.239 63.324 63.100 -0.025 0.000 0.763 111 P CB 0.236 31.917 31.700 -0.031 0.000 0.806 112 K N 1.813 122.211 120.400 -0.004 0.000 3.130 112 K HA -0.290 4.030 4.320 -0.000 0.000 0.282 112 K C -0.112 176.492 176.600 0.007 0.000 1.145 112 K CA 1.016 57.306 56.287 0.005 0.000 0.831 112 K CB -1.588 30.919 32.500 0.012 0.000 1.226 112 K HN 0.649 nan 8.250 nan 0.000 0.478 113 D N -1.402 118.999 120.400 0.002 0.000 2.983 113 D HA -0.177 4.463 4.640 -0.000 0.000 0.225 113 D C 0.628 176.934 176.300 0.011 0.000 1.174 113 D CA 1.448 55.450 54.000 0.004 0.000 0.831 113 D CB -1.731 39.071 40.800 0.004 0.000 1.104 113 D HN 0.441 nan 8.370 nan 0.000 0.421 114 V N -1.933 117.990 119.914 0.015 0.000 3.237 114 V HA 0.069 4.189 4.120 -0.000 0.000 0.305 114 V C 1.530 177.638 176.094 0.023 0.000 1.096 114 V CA 0.115 62.429 62.300 0.024 0.000 1.130 114 V CB 1.001 32.843 31.823 0.033 0.000 1.048 114 V HN -0.040 nan 8.190 nan 0.000 0.484 115 K N 0.961 121.378 120.400 0.029 0.000 2.356 115 K HA 0.394 4.714 4.320 -0.000 0.000 0.195 115 K C -0.132 176.474 176.600 0.010 0.000 1.037 115 K CA 0.570 56.870 56.287 0.021 0.000 1.014 115 K CB 0.397 32.915 32.500 0.030 0.000 0.815 115 K HN 0.680 nan 8.250 nan 0.000 0.507 116 I N 0.420 121.009 120.570 0.032 0.000 2.722 116 I HA 0.148 4.318 4.170 -0.000 0.000 0.292 116 I C -2.158 174.008 176.117 0.081 0.000 1.267 116 I CA -0.625 60.691 61.300 0.028 0.000 1.036 116 I CB 2.281 40.308 38.000 0.046 0.000 1.281 116 I HN -0.035 nan 8.210 nan 0.000 0.423 117 E N 7.754 128.022 120.200 0.113 0.000 2.275 117 E HA 0.659 5.009 4.350 -0.000 0.000 0.270 117 E C -1.913 174.804 176.600 0.194 0.000 0.882 117 E CA -0.627 55.881 56.400 0.179 0.000 0.758 117 E CB 1.608 31.439 29.700 0.219 0.000 1.195 117 E HN 0.605 nan 8.360 nan 0.000 0.419 118 I N 4.103 124.784 120.570 0.184 0.000 2.447 118 I HA 0.285 4.455 4.170 -0.000 0.000 0.287 118 I C -0.323 175.896 176.117 0.170 0.000 1.023 118 I CA -0.876 60.517 61.300 0.155 0.000 1.083 118 I CB 1.734 39.872 38.000 0.230 0.000 1.245 118 I HN 0.612 nan 8.210 nan 0.000 0.434 119 E N 6.863 127.142 120.200 0.131 0.000 2.191 119 E HA 0.615 4.965 4.350 -0.000 0.000 0.278 119 E C -1.202 175.468 176.600 0.117 0.000 0.972 119 E CA -0.700 55.791 56.400 0.151 0.000 0.804 119 E CB 2.352 32.169 29.700 0.195 0.000 1.110 119 E HN 0.456 nan 8.360 nan 0.000 0.394 120 V N 1.350 121.338 119.914 0.123 0.000 2.680 120 V HA 0.624 4.744 4.120 -0.000 0.000 0.309 120 V C -0.380 175.723 176.094 0.014 0.000 1.052 120 V CA -0.975 61.382 62.300 0.095 0.000 0.908 120 V CB 1.200 33.115 31.823 0.153 0.000 1.001 120 V HN 0.728 nan 8.190 nan 0.000 0.431 121 I N 3.604 124.138 120.570 -0.061 0.000 2.377 121 I HA 0.848 5.018 4.170 -0.000 0.000 0.293 121 I C 0.335 176.381 176.117 -0.118 0.000 0.987 121 I CA -0.492 60.673 61.300 -0.224 0.000 1.185 121 I CB 1.770 39.540 38.000 -0.384 0.000 1.341 121 I HN 1.002 nan 8.210 nan 0.000 0.455 122 A N 5.075 127.821 122.820 -0.125 0.000 2.449 122 A HA 0.530 4.850 4.320 -0.000 0.000 0.302 122 A C -0.726 176.838 177.584 -0.034 0.000 1.048 122 A CA -0.611 51.409 52.037 -0.028 0.000 0.708 122 A CB 1.487 20.494 19.000 0.013 0.000 1.274 122 A HN 0.732 nan 8.150 nan 0.000 0.410 123 E N 1.134 121.348 120.200 0.022 0.000 2.366 123 E HA 0.348 4.698 4.350 -0.000 0.000 0.266 123 E C -1.012 175.583 176.600 -0.008 0.000 1.051 123 E CA -0.548 55.867 56.400 0.025 0.000 0.884 123 E CB 0.479 30.227 29.700 0.080 0.000 1.006 123 E HN 0.474 nan 8.360 nan 0.000 0.417 124 L N 4.733 125.938 121.223 -0.029 0.000 2.367 124 L HA 0.236 4.576 4.340 -0.000 0.000 0.275 124 L C 0.319 177.108 176.870 -0.135 0.000 1.129 124 L CA 0.419 55.217 54.840 -0.070 0.000 0.839 124 L CB 0.595 42.630 42.059 -0.038 0.000 1.133 124 L HN 0.584 nan 8.230 nan 0.000 0.453 125 I N 0.000 120.429 120.570 -0.235 0.000 2.984 125 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 125 I CA 0.000 61.117 61.300 -0.305 0.000 1.566 125 I CB 0.000 37.786 38.000 -0.356 0.000 1.214 125 I HN 0.000 nan 8.210 nan 0.000 0.494