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 1pmp_1_B DATA FIRST_RESID 1 DATA SEQUENCE SNKFLGTWKL VSSENFDEYM KALGVGLATR KLGNLAKPRV IISKKGDIIT DATA SEQUENCE IRTESPFKNT EISFKLGQEF EETTADNRKT KSTVTLARGS LNQVQKWNGN DATA SEQUENCE ETTIKRKLVD GKMVVECKMK DVVCTRIYEK V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.721 174.600 0.201 0.000 1.055 1 S CA 0.000 58.323 58.200 0.205 0.000 1.107 1 S CB 0.000 63.352 63.200 0.254 0.000 0.593 2 N N 0.313 119.118 118.700 0.176 0.000 2.782 2 N HA 0.137 4.877 4.740 0.000 0.000 0.244 2 N C 0.899 176.487 175.510 0.130 0.000 1.029 2 N CA -0.137 52.993 53.050 0.133 0.000 0.999 2 N CB -0.328 38.200 38.487 0.068 0.000 1.634 2 N HN 0.169 nan 8.380 nan 0.000 0.478 3 K N 1.371 121.783 120.400 0.021 0.000 2.296 3 K HA -0.137 4.183 4.320 0.000 0.000 0.206 3 K C 1.428 178.066 176.600 0.063 0.000 1.042 3 K CA 1.191 57.448 56.287 -0.050 0.000 0.934 3 K CB -0.545 31.834 32.500 -0.203 0.000 0.727 3 K HN 0.198 nan 8.250 nan 0.000 0.480 4 F N 0.298 120.384 119.950 0.227 0.000 2.367 4 F HA 0.060 4.587 4.527 0.000 0.000 0.298 4 F C 0.994 177.042 175.800 0.413 0.000 1.094 4 F CA -0.023 58.149 58.000 0.287 0.000 1.409 4 F CB -0.257 38.793 39.000 0.084 0.000 1.064 4 F HN -0.181 nan 8.300 nan 0.000 0.528 5 L N 0.674 122.129 121.223 0.388 0.000 2.513 5 L HA 0.403 4.743 4.340 0.000 0.000 0.272 5 L C 0.787 177.745 176.870 0.147 0.000 1.187 5 L CA 0.397 55.378 54.840 0.234 0.000 0.895 5 L CB -0.614 41.517 42.059 0.120 0.000 1.147 5 L HN 0.351 nan 8.230 nan 0.000 0.483 6 G N 2.288 111.152 108.800 0.106 0.000 2.302 6 G HA2 0.027 3.987 3.960 0.000 0.000 0.276 6 G HA3 0.027 3.987 3.960 0.000 0.000 0.276 6 G C -1.025 173.847 174.900 -0.046 0.000 1.316 6 G CA -0.749 44.303 45.100 -0.080 0.000 0.988 6 G HN 0.437 nan 8.290 nan 0.000 0.479 7 T N 0.639 115.072 114.554 -0.202 0.000 2.770 7 T HA 0.616 4.966 4.350 0.000 0.000 0.283 7 T C -1.121 173.484 174.700 -0.159 0.000 0.988 7 T CA -0.048 62.010 62.100 -0.069 0.000 0.957 7 T CB 0.959 69.804 68.868 -0.037 0.000 0.930 7 T HN 0.532 nan 8.240 nan 0.000 0.443 8 W N 2.517 123.840 121.300 0.037 0.000 2.689 8 W HA 0.613 5.273 4.660 0.000 0.000 0.340 8 W C -0.005 176.628 176.519 0.191 0.000 1.060 8 W CA -1.190 56.211 57.345 0.093 0.000 1.218 8 W CB 1.276 30.765 29.460 0.048 0.000 1.410 8 W HN 0.575 nan 8.180 nan 0.000 0.528 9 K N 1.579 122.250 120.400 0.452 0.000 2.316 9 K HA 0.745 5.065 4.320 0.000 0.000 0.251 9 K C -1.064 175.677 176.600 0.235 0.000 0.934 9 K CA -1.082 55.394 56.287 0.315 0.000 0.802 9 K CB 2.144 34.736 32.500 0.154 0.000 1.171 9 K HN 0.479 nan 8.250 nan 0.000 0.426 10 L N 3.455 124.680 121.223 0.003 0.000 2.455 10 L HA 0.032 4.372 4.340 0.000 0.000 0.272 10 L C 0.036 176.777 176.870 -0.214 0.000 1.174 10 L CA 0.553 55.122 54.840 -0.452 0.000 0.869 10 L CB 1.208 42.996 42.059 -0.450 0.000 1.130 10 L HN 0.796 nan 8.230 nan 0.000 0.474 11 V N 2.418 122.183 119.914 -0.249 0.000 3.058 11 V HA 0.299 4.419 4.120 0.000 0.000 0.233 11 V C 0.429 176.453 176.094 -0.117 0.000 1.255 11 V CA 0.578 62.809 62.300 -0.116 0.000 1.267 11 V CB 0.954 32.750 31.823 -0.044 0.000 1.049 11 V HN 0.775 nan 8.190 nan 0.000 0.486 12 S N -0.550 115.056 115.700 -0.156 0.000 2.547 12 S HA 0.699 5.169 4.470 0.000 0.000 0.281 12 S C -0.864 173.645 174.600 -0.153 0.000 1.118 12 S CA -0.237 57.895 58.200 -0.114 0.000 0.947 12 S CB 1.809 64.968 63.200 -0.068 0.000 1.053 12 S HN 0.288 nan 8.310 nan 0.000 0.482 13 S N 2.390 118.025 115.700 -0.107 0.000 2.548 13 S HA 0.701 5.171 4.470 0.000 0.000 0.286 13 S C -1.625 172.963 174.600 -0.020 0.000 1.098 13 S CA -0.531 57.608 58.200 -0.102 0.000 0.930 13 S CB 1.453 64.581 63.200 -0.120 0.000 1.070 13 S HN 0.792 nan 8.310 nan 0.000 0.480 14 E N 2.586 122.792 120.200 0.010 0.000 2.335 14 E HA 0.323 4.673 4.350 0.000 0.000 0.280 14 E C -0.889 175.768 176.600 0.095 0.000 0.918 14 E CA -0.456 55.972 56.400 0.047 0.000 0.765 14 E CB 0.711 30.424 29.700 0.021 0.000 1.218 14 E HN 0.685 nan 8.360 nan 0.000 0.425 15 N N 2.410 121.179 118.700 0.115 0.000 2.714 15 N HA -0.231 4.509 4.740 0.000 0.000 0.250 15 N C 0.079 175.729 175.510 0.233 0.000 1.117 15 N CA 1.051 54.183 53.050 0.136 0.000 0.719 15 N CB -1.468 37.082 38.487 0.105 0.000 1.081 15 N HN 0.520 nan 8.380 nan 0.000 0.557 16 F N 1.206 121.197 119.950 0.069 0.000 2.146 16 F HA -0.072 4.455 4.527 0.000 0.000 0.298 16 F C 2.186 178.069 175.800 0.140 0.000 1.096 16 F CA 1.755 59.823 58.000 0.114 0.000 1.275 16 F CB -0.386 38.663 39.000 0.082 0.000 1.008 16 F HN 0.125 nan 8.300 nan 0.000 0.480 17 D N -0.127 120.303 120.400 0.048 0.000 2.149 17 D HA -0.195 4.445 4.640 0.000 0.000 0.198 17 D C 1.802 178.061 176.300 -0.067 0.000 0.990 17 D CA 1.478 55.438 54.000 -0.067 0.000 0.839 17 D CB -0.006 40.795 40.800 0.001 0.000 0.948 17 D HN 0.321 nan 8.370 nan 0.000 0.460 18 E N -1.427 118.782 120.200 0.015 0.000 2.285 18 E HA -0.053 4.297 4.350 0.000 0.000 0.194 18 E C 1.356 177.985 176.600 0.049 0.000 0.997 18 E CA 0.288 56.705 56.400 0.029 0.000 0.845 18 E CB -0.293 29.444 29.700 0.060 0.000 0.782 18 E HN 0.432 nan 8.360 nan 0.000 0.491 19 Y N 0.742 121.012 120.300 -0.050 0.000 2.133 19 Y HA -0.153 4.397 4.550 0.000 0.000 0.287 19 Y C 1.910 177.750 175.900 -0.100 0.000 1.134 19 Y CA 1.609 59.694 58.100 -0.025 0.000 1.133 19 Y CB -0.243 38.266 38.460 0.082 0.000 0.987 19 Y HN -0.042 nan 8.280 nan 0.000 0.502 20 M N 0.286 119.662 119.600 -0.373 0.000 2.065 20 M HA -0.287 4.193 4.480 0.000 0.000 0.259 20 M C 2.392 178.531 176.300 -0.268 0.000 1.071 20 M CA 2.286 57.333 55.300 -0.422 0.000 1.109 20 M CB -0.473 31.861 32.600 -0.443 0.000 1.313 20 M HN 0.148 nan 8.290 nan 0.000 0.408 21 K N 0.263 120.554 120.400 -0.181 0.000 2.052 21 K HA -0.243 4.077 4.320 0.000 0.000 0.215 21 K C 1.792 178.334 176.600 -0.096 0.000 1.053 21 K CA 1.985 58.209 56.287 -0.105 0.000 0.934 21 K CB -0.254 32.208 32.500 -0.063 0.000 0.717 21 K HN 0.373 nan 8.250 nan 0.000 0.450 22 A N 0.477 123.235 122.820 -0.104 0.000 2.125 22 A HA -0.069 4.251 4.320 0.000 0.000 0.219 22 A C 1.897 179.429 177.584 -0.087 0.000 1.156 22 A CA 1.048 53.039 52.037 -0.076 0.000 0.671 22 A CB -0.291 18.687 19.000 -0.036 0.000 0.794 22 A HN 0.345 nan 8.150 nan 0.000 0.459 23 L N -2.134 118.986 121.223 -0.172 0.000 2.477 23 L HA 0.198 4.538 4.340 0.000 0.000 0.220 23 L C 1.705 178.566 176.870 -0.015 0.000 1.106 23 L CA 0.701 55.480 54.840 -0.101 0.000 0.851 23 L CB 0.061 41.936 42.059 -0.306 0.000 0.994 23 L HN 0.574 nan 8.230 nan 0.000 0.462 24 G N -0.155 108.615 108.800 -0.050 0.000 2.163 24 G HA2 -0.220 3.740 3.960 0.000 0.000 0.213 24 G HA3 -0.220 3.740 3.960 0.000 0.000 0.213 24 G C 0.218 175.091 174.900 -0.045 0.000 0.991 24 G CA -0.126 44.960 45.100 -0.023 0.000 0.653 24 G HN 0.030 nan 8.290 nan 0.000 0.518 25 V N 1.248 121.112 119.914 -0.083 0.000 2.673 25 V HA 0.490 4.610 4.120 0.000 0.000 0.303 25 V C 1.465 177.527 176.094 -0.054 0.000 1.046 25 V CA 0.754 63.009 62.300 -0.075 0.000 1.126 25 V CB 1.187 32.942 31.823 -0.113 0.000 0.934 25 V HN 0.741 nan 8.190 nan 0.000 0.487 26 G N 3.150 111.933 108.800 -0.029 0.000 2.425 26 G HA2 0.448 4.408 3.960 0.000 0.000 0.302 26 G HA3 0.448 4.408 3.960 0.000 0.000 0.302 26 G C 0.817 175.708 174.900 -0.015 0.000 1.159 26 G CA -0.773 44.315 45.100 -0.019 0.000 0.865 26 G HN 0.730 nan 8.290 nan 0.000 0.515 27 L N 1.203 122.416 121.223 -0.016 0.000 2.119 27 L HA -0.378 3.962 4.340 0.000 0.000 0.226 27 L C 3.294 180.158 176.870 -0.010 0.000 1.093 27 L CA 2.054 56.885 54.840 -0.015 0.000 0.806 27 L CB -0.715 41.335 42.059 -0.014 0.000 0.902 27 L HN 0.654 nan 8.230 nan 0.000 0.444 28 A N -0.416 122.401 122.820 -0.005 0.000 1.842 28 A HA -0.275 4.045 4.320 0.000 0.000 0.217 28 A C 2.324 179.913 177.584 0.009 0.000 1.206 28 A CA 2.811 54.844 52.037 -0.007 0.000 0.630 28 A CB -1.259 17.744 19.000 0.003 0.000 0.839 28 A HN 0.441 nan 8.150 nan 0.000 0.447 29 T N -0.678 113.913 114.554 0.062 0.000 2.849 29 T HA -0.131 4.219 4.350 0.000 0.000 0.270 29 T C 2.007 176.778 174.700 0.118 0.000 1.066 29 T CA 1.648 63.841 62.100 0.156 0.000 1.130 29 T CB -0.231 68.724 68.868 0.145 0.000 0.864 29 T HN 0.476 nan 8.240 nan 0.000 0.481 30 R N 1.011 121.530 120.500 0.032 0.000 2.073 30 R HA -0.021 4.319 4.340 0.000 0.000 0.229 30 R C 2.597 178.909 176.300 0.021 0.000 1.120 30 R CA 1.184 57.282 56.100 -0.004 0.000 0.967 30 R CB -0.083 30.191 30.300 -0.042 0.000 0.862 30 R HN 0.499 nan 8.270 nan 0.000 0.436 31 K N 0.623 121.026 120.400 0.005 0.000 2.032 31 K HA -0.179 4.142 4.320 0.000 0.000 0.209 31 K C 1.980 178.584 176.600 0.006 0.000 1.048 31 K CA 1.515 57.799 56.287 -0.004 0.000 0.927 31 K CB -0.460 32.023 32.500 -0.029 0.000 0.712 31 K HN 0.158 nan 8.250 nan 0.000 0.441 32 L N 1.263 122.478 121.223 -0.014 0.000 2.072 32 L HA -0.027 4.313 4.340 0.000 0.000 0.205 32 L C 2.834 179.824 176.870 0.201 0.000 1.079 32 L CA 1.238 56.072 54.840 -0.010 0.000 0.752 32 L CB -0.933 40.882 42.059 -0.406 0.000 0.906 32 L HN 0.439 nan 8.230 nan 0.000 0.436 33 G N 0.242 109.187 108.800 0.242 0.000 2.476 33 G HA2 -0.306 3.654 3.960 0.000 0.000 0.218 33 G HA3 -0.306 3.654 3.960 0.000 0.000 0.218 33 G C 1.444 176.540 174.900 0.327 0.000 1.164 33 G CA 1.050 46.325 45.100 0.291 0.000 0.768 33 G HN 0.329 nan 8.290 nan 0.000 0.560 34 N N 0.345 119.172 118.700 0.211 0.000 2.216 34 N HA 0.015 4.755 4.740 0.000 0.000 0.183 34 N C 1.954 177.553 175.510 0.149 0.000 1.017 34 N CA 0.497 53.670 53.050 0.204 0.000 0.861 34 N CB -0.158 38.402 38.487 0.121 0.000 0.986 34 N HN 0.286 nan 8.380 nan 0.000 0.428 35 L N 0.585 121.876 121.223 0.113 0.000 2.660 35 L HA 0.233 4.573 4.340 0.000 0.000 0.238 35 L C 0.546 177.468 176.870 0.086 0.000 1.161 35 L CA -0.347 54.539 54.840 0.077 0.000 0.937 35 L CB -0.170 41.915 42.059 0.044 0.000 1.122 35 L HN -0.033 nan 8.230 nan 0.000 0.435 36 A N 0.292 123.183 122.820 0.117 0.000 2.340 36 A HA 0.635 4.955 4.320 0.000 0.000 0.331 36 A C -0.149 177.469 177.584 0.057 0.000 1.140 36 A CA -0.592 51.510 52.037 0.107 0.000 0.801 36 A CB 0.838 19.939 19.000 0.168 0.000 1.234 36 A HN 0.211 nan 8.150 nan 0.000 0.469 37 K N 2.635 123.064 120.400 0.048 0.000 2.606 37 K HA 0.330 4.650 4.320 0.000 0.000 0.196 37 K C -2.748 173.884 176.600 0.054 0.000 1.048 37 K CA -1.396 54.902 56.287 0.017 0.000 1.017 37 K CB 0.877 33.383 32.500 0.011 0.000 1.413 37 K HN 0.470 nan 8.250 nan 0.000 0.568 38 P HA 0.127 nan 4.420 nan 0.000 0.272 38 P C -0.541 176.870 177.300 0.186 0.000 1.230 38 P CA -0.383 62.791 63.100 0.124 0.000 0.788 38 P CB 0.775 32.559 31.700 0.140 0.000 0.949 39 R N 0.485 121.088 120.500 0.171 0.000 2.562 39 R HA 0.572 4.912 4.340 0.000 0.000 0.298 39 R C -1.270 175.124 176.300 0.157 0.000 0.961 39 R CA -0.893 55.319 56.100 0.186 0.000 0.881 39 R CB 1.659 32.034 30.300 0.125 0.000 1.159 39 R HN 0.237 nan 8.270 nan 0.000 0.450 40 V N 5.295 125.309 119.914 0.167 0.000 2.495 40 V HA 0.506 4.626 4.120 0.000 0.000 0.298 40 V C -0.204 175.986 176.094 0.160 0.000 1.031 40 V CA -0.728 61.620 62.300 0.082 0.000 0.871 40 V CB 1.999 33.755 31.823 -0.111 0.000 0.988 40 V HN 0.638 nan 8.190 nan 0.000 0.432 41 I N 5.543 126.180 120.570 0.111 0.000 2.466 41 I HA 0.438 4.608 4.170 0.000 0.000 0.279 41 I C -0.452 175.723 176.117 0.096 0.000 1.033 41 I CA -0.116 61.250 61.300 0.111 0.000 1.123 41 I CB 1.236 39.271 38.000 0.059 0.000 1.237 41 I HN 0.413 nan 8.210 nan 0.000 0.460 42 I N 5.453 126.118 120.570 0.158 0.000 2.342 42 I HA 0.415 4.585 4.170 0.000 0.000 0.291 42 I C 0.270 176.436 176.117 0.081 0.000 1.010 42 I CA -0.041 61.333 61.300 0.123 0.000 1.308 42 I CB 1.297 39.423 38.000 0.209 0.000 1.400 42 I HN 0.600 nan 8.210 nan 0.000 0.488 43 S N 5.869 121.576 115.700 0.012 0.000 2.556 43 S HA 0.601 5.071 4.470 0.000 0.000 0.271 43 S C -0.988 173.575 174.600 -0.061 0.000 1.135 43 S CA -0.999 57.194 58.200 -0.013 0.000 0.858 43 S CB 2.803 65.990 63.200 -0.021 0.000 1.114 43 S HN 0.689 nan 8.310 nan 0.000 0.468 44 K N 0.893 121.261 120.400 -0.053 0.000 2.397 44 K HA 0.539 4.859 4.320 0.000 0.000 0.253 44 K C -1.705 174.855 176.600 -0.066 0.000 0.932 44 K CA -0.570 55.668 56.287 -0.080 0.000 0.795 44 K CB 1.681 34.147 32.500 -0.057 0.000 1.159 44 K HN 0.761 nan 8.250 nan 0.000 0.424 45 K N 3.292 123.642 120.400 -0.083 0.000 2.604 45 K HA 0.355 4.675 4.320 0.000 0.000 0.247 45 K C 0.044 176.606 176.600 -0.065 0.000 0.956 45 K CA 0.229 56.477 56.287 -0.064 0.000 0.896 45 K CB 1.178 33.641 32.500 -0.062 0.000 1.131 45 K HN 0.910 nan 8.250 nan 0.000 0.440 46 G N 4.047 112.819 108.800 -0.048 0.000 2.557 46 G HA2 -0.402 3.558 3.960 0.000 0.000 0.292 46 G HA3 -0.402 3.558 3.960 0.000 0.000 0.292 46 G C 0.143 175.014 174.900 -0.048 0.000 1.162 46 G CA 0.665 45.741 45.100 -0.041 0.000 0.964 46 G HN 0.790 nan 8.290 nan 0.000 0.541 47 D N -0.193 120.174 120.400 -0.055 0.000 2.469 47 D HA 0.404 5.044 4.640 0.000 0.000 0.215 47 D C 0.847 177.085 176.300 -0.102 0.000 1.154 47 D CA -0.304 53.661 54.000 -0.058 0.000 0.832 47 D CB 0.350 41.131 40.800 -0.032 0.000 1.008 47 D HN 0.606 nan 8.370 nan 0.000 0.506 48 I N 1.570 122.060 120.570 -0.133 0.000 2.336 48 I HA 0.325 4.495 4.170 0.000 0.000 0.292 48 I C -0.042 175.895 176.117 -0.300 0.000 0.991 48 I CA -0.802 60.371 61.300 -0.212 0.000 1.227 48 I CB 1.537 39.438 38.000 -0.165 0.000 1.366 48 I HN -0.061 nan 8.210 nan 0.000 0.466 49 I N 5.135 125.382 120.570 -0.539 0.000 2.525 49 I HA 0.365 4.535 4.170 0.000 0.000 0.301 49 I C -0.075 175.625 176.117 -0.695 0.000 0.992 49 I CA -0.272 60.641 61.300 -0.644 0.000 1.162 49 I CB 2.124 39.618 38.000 -0.843 0.000 1.332 49 I HN 0.498 nan 8.210 nan 0.000 0.458 50 T N 6.263 120.583 114.554 -0.391 0.000 2.881 50 T HA 0.612 4.962 4.350 0.000 0.000 0.290 50 T C -0.442 174.197 174.700 -0.102 0.000 1.000 50 T CA -0.365 61.597 62.100 -0.229 0.000 0.978 50 T CB 1.373 70.157 68.868 -0.141 0.000 0.997 50 T HN 0.255 nan 8.240 nan 0.000 0.443 51 I N 2.936 123.497 120.570 -0.016 0.000 2.410 51 I HA 0.525 4.695 4.170 0.000 0.000 0.286 51 I C -0.051 176.085 176.117 0.031 0.000 1.009 51 I CA -0.769 60.555 61.300 0.041 0.000 1.111 51 I CB 1.767 39.831 38.000 0.107 0.000 1.262 51 I HN 0.321 nan 8.210 nan 0.000 0.443 52 R N 4.511 125.025 120.500 0.024 0.000 2.435 52 R HA 0.483 4.823 4.340 0.000 0.000 0.308 52 R C -1.178 175.141 176.300 0.031 0.000 0.975 52 R CA -0.302 55.812 56.100 0.023 0.000 0.867 52 R CB 1.428 31.737 30.300 0.015 0.000 1.171 52 R HN 0.573 nan 8.270 nan 0.000 0.470 53 T N 4.002 118.573 114.554 0.029 0.000 2.743 53 T HA 0.243 4.593 4.350 0.000 0.000 0.293 53 T C -0.566 174.159 174.700 0.041 0.000 0.945 53 T CA -0.446 61.679 62.100 0.042 0.000 1.030 53 T CB 1.004 69.896 68.868 0.040 0.000 0.912 53 T HN 0.507 nan 8.240 nan 0.000 0.483 54 E N 2.083 122.318 120.200 0.057 0.000 2.199 54 E HA 0.629 4.979 4.350 0.000 0.000 0.269 54 E C -0.550 176.090 176.600 0.068 0.000 0.899 54 E CA -0.826 55.605 56.400 0.052 0.000 0.772 54 E CB 1.848 31.578 29.700 0.051 0.000 1.155 54 E HN 0.710 nan 8.360 nan 0.000 0.408 55 S N 1.129 116.868 115.700 0.064 0.000 2.552 55 S HA 0.301 4.771 4.470 0.000 0.000 0.272 55 S C -2.625 172.034 174.600 0.099 0.000 1.150 55 S CA -1.158 57.096 58.200 0.089 0.000 0.849 55 S CB 1.632 64.897 63.200 0.109 0.000 1.113 55 S HN 0.139 nan 8.310 nan 0.000 0.458 56 P HA 0.006 nan 4.420 nan 0.000 0.220 56 P C 1.088 178.509 177.300 0.201 0.000 1.148 56 P CA 0.617 63.792 63.100 0.126 0.000 0.803 56 P CB -0.051 31.712 31.700 0.105 0.000 0.782 57 F N 0.377 120.349 119.950 0.036 0.000 2.293 57 F HA 0.239 4.766 4.527 0.000 0.000 0.297 57 F C 0.699 176.520 175.800 0.035 0.000 1.089 57 F CA 0.621 58.642 58.000 0.035 0.000 1.377 57 F CB -0.148 38.876 39.000 0.041 0.000 1.051 57 F HN -0.229 nan 8.300 nan 0.000 0.511 58 K N -0.027 120.310 120.400 -0.106 0.000 2.610 58 K HA 0.253 4.573 4.320 0.000 0.000 0.278 58 K C -1.571 174.970 176.600 -0.097 0.000 0.964 58 K CA -0.628 55.514 56.287 -0.243 0.000 0.859 58 K CB 1.060 33.222 32.500 -0.563 0.000 1.434 58 K HN -0.023 nan 8.250 nan 0.000 0.410 59 N N 0.799 119.454 118.700 -0.074 0.000 2.402 59 N HA 0.551 5.291 4.740 0.000 0.000 0.294 59 N C -1.440 174.050 175.510 -0.034 0.000 1.203 59 N CA -0.753 52.279 53.050 -0.030 0.000 0.838 59 N CB 2.283 40.764 38.487 -0.010 0.000 1.306 59 N HN 0.477 nan 8.380 nan 0.000 0.510 60 T N 0.688 115.235 114.554 -0.011 0.000 3.193 60 T HA 0.245 4.595 4.350 0.000 0.000 0.332 60 T C -1.309 173.398 174.700 0.011 0.000 1.208 60 T CA -0.561 61.536 62.100 -0.003 0.000 1.080 60 T CB 2.105 70.972 68.868 -0.001 0.000 1.180 60 T HN 0.414 nan 8.240 nan 0.000 0.469 61 E N 2.145 122.353 120.200 0.013 0.000 2.293 61 E HA 0.748 5.098 4.350 0.000 0.000 0.270 61 E C -1.025 175.591 176.600 0.026 0.000 0.879 61 E CA -0.961 55.446 56.400 0.013 0.000 0.756 61 E CB 2.322 32.020 29.700 -0.004 0.000 1.208 61 E HN 0.679 nan 8.360 nan 0.000 0.428 62 I N -1.366 119.220 120.570 0.027 0.000 2.692 62 I HA 0.550 4.720 4.170 0.000 0.000 0.293 62 I C -1.208 174.870 176.117 -0.065 0.000 1.200 62 I CA -0.586 60.732 61.300 0.031 0.000 1.036 62 I CB 2.365 40.461 38.000 0.160 0.000 1.258 62 I HN 0.196 nan 8.210 nan 0.000 0.421 63 S N 6.090 121.672 115.700 -0.195 0.000 2.659 63 S HA 0.804 5.274 4.470 0.000 0.000 0.312 63 S C -0.744 173.594 174.600 -0.436 0.000 1.114 63 S CA -0.590 57.417 58.200 -0.321 0.000 1.063 63 S CB 0.925 63.992 63.200 -0.222 0.000 0.996 63 S HN 0.652 nan 8.310 nan 0.000 0.478 64 F N -0.111 119.532 119.950 -0.512 0.000 2.675 64 F HA 0.808 5.335 4.527 0.000 0.000 0.324 64 F C -1.024 174.656 175.800 -0.199 0.000 1.106 64 F CA -1.417 56.284 58.000 -0.499 0.000 0.970 64 F CB 1.208 39.800 39.000 -0.680 0.000 1.385 64 F HN 0.180 nan 8.300 nan 0.000 0.489 65 K N 2.151 122.617 120.400 0.109 0.000 2.376 65 K HA 0.525 4.845 4.320 0.000 0.000 0.257 65 K C -1.124 175.631 176.600 0.257 0.000 0.939 65 K CA -0.744 55.599 56.287 0.093 0.000 0.809 65 K CB 2.444 34.976 32.500 0.053 0.000 1.121 65 K HN 0.599 nan 8.250 nan 0.000 0.425 66 L N 2.007 123.366 121.223 0.228 0.000 2.543 66 L HA -0.107 4.234 4.340 0.000 0.000 0.285 66 L C 1.493 178.448 176.870 0.143 0.000 1.236 66 L CA 1.306 56.274 54.840 0.213 0.000 0.871 66 L CB -0.114 42.032 42.059 0.144 0.000 1.121 66 L HN 1.154 nan 8.230 nan 0.000 0.501 67 G N 1.866 110.737 108.800 0.118 0.000 2.640 67 G HA2 -0.301 3.659 3.960 0.000 0.000 0.226 67 G HA3 -0.301 3.659 3.960 0.000 0.000 0.226 67 G C 0.388 175.343 174.900 0.092 0.000 1.222 67 G CA -0.010 45.139 45.100 0.082 0.000 0.729 67 G HN 0.587 nan 8.290 nan 0.000 0.516 68 Q N 1.388 121.263 119.800 0.126 0.000 2.421 68 Q HA 0.486 4.826 4.340 0.000 0.000 0.255 68 Q C 0.379 176.487 176.000 0.179 0.000 1.013 68 Q CA 0.330 56.212 55.803 0.132 0.000 0.895 68 Q CB 0.740 29.558 28.738 0.133 0.000 1.271 68 Q HN 0.611 nan 8.270 nan 0.000 0.460 69 E N 1.298 121.576 120.200 0.130 0.000 2.283 69 E HA 0.468 4.818 4.350 0.000 0.000 0.267 69 E C -1.231 175.492 176.600 0.205 0.000 1.045 69 E CA -0.512 55.938 56.400 0.083 0.000 0.884 69 E CB 0.653 30.356 29.700 0.005 0.000 1.106 69 E HN 0.413 nan 8.360 nan 0.000 0.408 70 F N -0.724 119.235 119.950 0.015 0.000 2.685 70 F HA 0.506 5.033 4.527 0.000 0.000 0.315 70 F C -1.223 174.585 175.800 0.013 0.000 1.126 70 F CA -1.094 56.922 58.000 0.026 0.000 0.950 70 F CB 1.105 40.138 39.000 0.055 0.000 1.360 70 F HN 0.261 nan 8.300 nan 0.000 0.469 71 E N 1.239 121.569 120.200 0.217 0.000 2.113 71 E HA 0.251 4.601 4.350 0.000 0.000 0.273 71 E C -1.317 175.397 176.600 0.189 0.000 0.924 71 E CA -0.628 55.825 56.400 0.088 0.000 0.764 71 E CB 1.864 31.610 29.700 0.078 0.000 1.104 71 E HN 0.626 nan 8.360 nan 0.000 0.406 72 E N 2.592 122.827 120.200 0.058 0.000 2.171 72 E HA 0.246 4.596 4.350 0.000 0.000 0.271 72 E C -1.101 175.509 176.600 0.016 0.000 0.916 72 E CA -0.587 55.883 56.400 0.116 0.000 0.774 72 E CB 1.270 31.008 29.700 0.064 0.000 1.128 72 E HN 0.228 nan 8.360 nan 0.000 0.403 73 T N 3.944 118.515 114.554 0.029 0.000 2.753 73 T HA 0.193 4.543 4.350 0.000 0.000 0.297 73 T C 0.108 174.787 174.700 -0.035 0.000 0.981 73 T CA -0.588 61.500 62.100 -0.020 0.000 0.956 73 T CB 0.829 69.690 68.868 -0.012 0.000 0.936 73 T HN 0.621 nan 8.240 nan 0.000 0.463 74 T N 0.847 115.350 114.554 -0.086 0.000 2.701 74 T HA 0.392 4.742 4.350 0.000 0.000 0.303 74 T C 1.762 176.414 174.700 -0.080 0.000 1.030 74 T CA -0.318 61.725 62.100 -0.095 0.000 1.010 74 T CB 0.533 69.292 68.868 -0.180 0.000 1.007 74 T HN 0.475 nan 8.240 nan 0.000 0.532 75 A N 0.515 123.294 122.820 -0.068 0.000 2.119 75 A HA 0.062 4.382 4.320 0.000 0.000 0.217 75 A C 1.577 179.101 177.584 -0.100 0.000 1.153 75 A CA 0.984 52.974 52.037 -0.079 0.000 0.692 75 A CB -0.600 18.374 19.000 -0.044 0.000 0.799 75 A HN 0.926 nan 8.150 nan 0.000 0.458 76 D N -2.082 118.258 120.400 -0.100 0.000 2.525 76 D HA 0.066 4.706 4.640 0.000 0.000 0.229 76 D C 0.319 176.556 176.300 -0.105 0.000 1.202 76 D CA -0.117 53.822 54.000 -0.101 0.000 0.828 76 D CB -0.814 39.917 40.800 -0.114 0.000 1.008 76 D HN 0.200 nan 8.370 nan 0.000 0.493 77 N N 0.485 119.126 118.700 -0.097 0.000 2.828 77 N HA -0.219 4.521 4.740 0.000 0.000 0.248 77 N C -0.748 174.698 175.510 -0.107 0.000 1.044 77 N CA 0.550 53.551 53.050 -0.082 0.000 0.851 77 N CB -1.058 37.397 38.487 -0.053 0.000 1.136 77 N HN 0.344 nan 8.380 nan 0.000 0.572 78 R N 0.462 120.857 120.500 -0.174 0.000 2.539 78 R HA 0.283 4.623 4.340 0.000 0.000 0.275 78 R C -0.137 176.053 176.300 -0.182 0.000 1.077 78 R CA -0.037 55.912 56.100 -0.252 0.000 1.097 78 R CB 0.612 30.602 30.300 -0.516 0.000 1.018 78 R HN 0.119 nan 8.270 nan 0.000 0.483 79 K N 1.347 121.667 120.400 -0.133 0.000 2.464 79 K HA 0.214 4.534 4.320 0.000 0.000 0.252 79 K C -0.972 175.600 176.600 -0.047 0.000 1.000 79 K CA -0.143 56.105 56.287 -0.065 0.000 0.951 79 K CB 1.819 34.309 32.500 -0.018 0.000 1.183 79 K HN 0.449 nan 8.250 nan 0.000 0.445 80 T N 2.098 116.604 114.554 -0.079 0.000 2.929 80 T HA 0.313 4.663 4.350 0.000 0.000 0.284 80 T C -0.295 174.354 174.700 -0.085 0.000 1.014 80 T CA -0.755 61.306 62.100 -0.065 0.000 1.051 80 T CB 0.934 69.710 68.868 -0.154 0.000 1.028 80 T HN 0.157 nan 8.240 nan 0.000 0.485 81 K N 2.781 123.137 120.400 -0.074 0.000 2.356 81 K HA 0.414 4.734 4.320 0.000 0.000 0.243 81 K C -0.459 175.994 176.600 -0.246 0.000 1.072 81 K CA -0.221 55.989 56.287 -0.129 0.000 1.014 81 K CB 0.837 33.306 32.500 -0.052 0.000 1.523 81 K HN 0.463 nan 8.250 nan 0.000 0.455 82 S N 0.583 115.966 115.700 -0.529 0.000 2.651 82 S HA 0.543 5.014 4.470 0.000 0.000 0.291 82 S C 0.017 174.176 174.600 -0.735 0.000 1.141 82 S CA -0.493 57.298 58.200 -0.681 0.000 1.027 82 S CB 1.593 64.256 63.200 -0.895 0.000 1.043 82 S HN 0.358 nan 8.310 nan 0.000 0.530 83 T N 1.322 115.623 114.554 -0.420 0.000 2.916 83 T HA 0.546 4.896 4.350 0.000 0.000 0.298 83 T C -1.100 173.502 174.700 -0.164 0.000 1.031 83 T CA -0.538 61.447 62.100 -0.193 0.000 0.993 83 T CB 1.435 70.246 68.868 -0.095 0.000 1.045 83 T HN 0.333 nan 8.240 nan 0.000 0.454 84 V N 2.655 122.516 119.914 -0.089 0.000 2.487 84 V HA 0.642 4.763 4.120 0.000 0.000 0.298 84 V C 0.001 176.073 176.094 -0.038 0.000 1.028 84 V CA -0.563 61.634 62.300 -0.171 0.000 0.860 84 V CB 1.927 33.420 31.823 -0.550 0.000 0.991 84 V HN 1.002 nan 8.190 nan 0.000 0.427 85 T N 5.274 119.797 114.554 -0.051 0.000 2.912 85 T HA 0.674 5.024 4.350 0.000 0.000 0.288 85 T C -1.137 173.558 174.700 -0.007 0.000 1.030 85 T CA -0.396 61.698 62.100 -0.011 0.000 1.020 85 T CB 1.687 70.545 68.868 -0.017 0.000 1.056 85 T HN 0.369 nan 8.240 nan 0.000 0.480 86 L N 3.055 124.292 121.223 0.023 0.000 2.342 86 L HA 0.789 5.129 4.340 0.000 0.000 0.276 86 L C -0.906 175.990 176.870 0.043 0.000 0.997 86 L CA -0.376 54.489 54.840 0.042 0.000 0.838 86 L CB 0.674 42.774 42.059 0.068 0.000 1.224 86 L HN 0.777 nan 8.230 nan 0.000 0.416 87 A N 4.593 127.440 122.820 0.044 0.000 2.499 87 A HA 0.693 5.013 4.320 0.000 0.000 0.280 87 A C -0.070 177.542 177.584 0.047 0.000 1.135 87 A CA -0.639 51.421 52.037 0.038 0.000 0.744 87 A CB 0.443 19.457 19.000 0.023 0.000 1.213 87 A HN 0.697 nan 8.150 nan 0.000 0.434 88 R N 1.503 122.032 120.500 0.049 0.000 3.079 88 R HA -0.207 4.133 4.340 0.000 0.000 0.254 88 R C 1.255 177.592 176.300 0.062 0.000 0.900 88 R CA 1.337 57.465 56.100 0.047 0.000 0.641 88 R CB -1.714 28.606 30.300 0.033 0.000 1.307 88 R HN 2.517 nan 8.270 nan 0.000 0.477 89 G N -0.858 107.994 108.800 0.086 0.000 2.257 89 G HA2 -0.420 3.540 3.960 0.000 0.000 0.267 89 G HA3 -0.420 3.540 3.960 0.000 0.000 0.267 89 G C 0.094 175.125 174.900 0.218 0.000 0.984 89 G CA 0.672 45.839 45.100 0.112 0.000 0.626 89 G HN 1.168 nan 8.290 nan 0.000 0.540 90 S N -0.243 115.570 115.700 0.187 0.000 2.501 90 S HA 0.738 5.208 4.470 0.000 0.000 0.301 90 S C -0.038 174.618 174.600 0.093 0.000 1.096 90 S CA -0.897 57.433 58.200 0.216 0.000 1.063 90 S CB 1.930 65.193 63.200 0.106 0.000 1.042 90 S HN 0.606 nan 8.310 nan 0.000 0.494 91 L N 3.671 124.857 121.223 -0.062 0.000 2.328 91 L HA 0.315 4.655 4.340 0.000 0.000 0.280 91 L C -0.418 176.346 176.870 -0.175 0.000 1.111 91 L CA -0.404 54.288 54.840 -0.246 0.000 0.909 91 L CB -0.453 41.189 42.059 -0.696 0.000 1.277 91 L HN 0.787 nan 8.230 nan 0.000 0.433 92 N N 3.288 121.927 118.700 -0.102 0.000 2.529 92 N HA 0.301 5.041 4.740 0.000 0.000 0.278 92 N C -0.588 174.850 175.510 -0.120 0.000 1.146 92 N CA -0.430 52.566 53.050 -0.090 0.000 0.980 92 N CB 1.196 39.653 38.487 -0.050 0.000 1.124 92 N HN 0.478 nan 8.380 nan 0.000 0.458 93 Q N 1.522 121.249 119.800 -0.122 0.000 2.356 93 Q HA 0.577 4.917 4.340 0.000 0.000 0.270 93 Q C -1.926 174.015 176.000 -0.098 0.000 1.058 93 Q CA -0.768 54.946 55.803 -0.148 0.000 0.802 93 Q CB 1.584 30.210 28.738 -0.186 0.000 1.303 93 Q HN 0.378 nan 8.270 nan 0.000 0.444 94 V N 3.526 123.374 119.914 -0.110 0.000 2.588 94 V HA 0.395 4.515 4.120 0.000 0.000 0.304 94 V C -0.925 175.120 176.094 -0.081 0.000 1.042 94 V CA -0.660 61.603 62.300 -0.061 0.000 0.877 94 V CB 1.961 33.755 31.823 -0.049 0.000 0.996 94 V HN 0.820 nan 8.190 nan 0.000 0.425 95 Q N 3.636 123.443 119.800 0.011 0.000 2.331 95 Q HA 0.577 4.917 4.340 0.000 0.000 0.267 95 Q C -1.077 175.062 176.000 0.232 0.000 1.006 95 Q CA -0.627 55.205 55.803 0.048 0.000 0.818 95 Q CB 2.794 31.546 28.738 0.024 0.000 1.276 95 Q HN 0.572 nan 8.270 nan 0.000 0.450 96 K N 2.469 122.982 120.400 0.187 0.000 2.324 96 K HA 0.639 4.959 4.320 0.000 0.000 0.253 96 K C -1.483 175.337 176.600 0.367 0.000 0.932 96 K CA -0.669 55.750 56.287 0.219 0.000 0.799 96 K CB 1.664 34.195 32.500 0.052 0.000 1.154 96 K HN 0.626 nan 8.250 nan 0.000 0.425 97 W N 3.120 124.389 121.300 -0.053 0.000 3.818 97 W HA 0.331 4.991 4.660 0.000 0.000 0.283 97 W C -0.522 175.974 176.519 -0.037 0.000 1.265 97 W CA -0.685 56.633 57.345 -0.045 0.000 1.226 97 W CB 0.331 29.765 29.460 -0.045 0.000 1.281 97 W HN 0.577 nan 8.180 nan 0.000 0.539 98 N N 1.384 120.068 118.700 -0.028 0.000 1.424 98 N HA -0.257 4.483 4.740 0.000 0.000 0.147 98 N C 0.905 176.296 175.510 -0.198 0.000 0.709 98 N CA 2.661 55.632 53.050 -0.131 0.000 1.052 98 N CB -1.576 36.816 38.487 -0.157 0.000 1.281 98 N HN 1.175 nan 8.380 nan 0.000 0.478 99 G N 0.288 108.917 108.800 -0.286 0.000 3.519 99 G HA2 0.306 4.266 3.960 0.000 0.000 0.269 99 G HA3 0.306 4.266 3.960 0.000 0.000 0.269 99 G C 0.024 174.709 174.900 -0.358 0.000 1.028 99 G CA -0.034 44.919 45.100 -0.244 0.000 0.809 99 G HN 0.485 nan 8.290 nan 0.000 0.521 100 N N 0.708 119.019 118.700 -0.648 0.000 2.493 100 N HA 0.508 5.248 4.740 0.000 0.000 0.275 100 N C -0.469 174.591 175.510 -0.750 0.000 1.186 100 N CA -0.333 52.146 53.050 -0.952 0.000 0.978 100 N CB 1.070 38.421 38.487 -1.894 0.000 1.184 100 N HN 0.285 nan 8.380 nan 0.000 0.487 101 E N 0.344 120.248 120.200 -0.494 0.000 2.397 101 E HA 0.210 4.560 4.350 0.000 0.000 0.293 101 E C -1.928 174.745 176.600 0.122 0.000 0.930 101 E CA -0.614 55.753 56.400 -0.055 0.000 0.793 101 E CB 1.537 31.205 29.700 -0.054 0.000 1.259 101 E HN 0.418 nan 8.360 nan 0.000 0.406 102 T N 2.046 116.790 114.554 0.318 0.000 2.907 102 T HA 0.596 4.946 4.350 0.000 0.000 0.292 102 T C -1.103 173.703 174.700 0.176 0.000 1.043 102 T CA -0.222 62.055 62.100 0.296 0.000 1.003 102 T CB 1.767 70.897 68.868 0.437 0.000 1.084 102 T HN 0.408 nan 8.240 nan 0.000 0.483 103 T N 4.389 119.021 114.554 0.129 0.000 2.824 103 T HA 0.615 4.965 4.350 0.000 0.000 0.282 103 T C -0.526 174.178 174.700 0.006 0.000 0.993 103 T CA -0.528 61.600 62.100 0.047 0.000 0.967 103 T CB 0.564 69.448 68.868 0.026 0.000 0.960 103 T HN 0.511 nan 8.240 nan 0.000 0.441 104 I N 3.399 123.951 120.570 -0.030 0.000 2.411 104 I HA 0.398 4.568 4.170 0.000 0.000 0.284 104 I C -0.135 175.931 176.117 -0.086 0.000 1.012 104 I CA -0.891 60.368 61.300 -0.068 0.000 1.119 104 I CB 1.414 39.374 38.000 -0.066 0.000 1.261 104 I HN 0.315 nan 8.210 nan 0.000 0.448 105 K N 7.180 127.532 120.400 -0.079 0.000 2.274 105 K HA 0.594 4.914 4.320 0.000 0.000 0.262 105 K C -0.709 175.847 176.600 -0.074 0.000 0.961 105 K CA -0.813 55.432 56.287 -0.071 0.000 0.833 105 K CB 2.347 34.825 32.500 -0.038 0.000 1.102 105 K HN 0.536 nan 8.250 nan 0.000 0.436 106 R N 3.328 123.775 120.500 -0.090 0.000 2.337 106 R HA 0.222 4.563 4.340 0.000 0.000 0.319 106 R C -0.361 176.048 176.300 0.182 0.000 0.954 106 R CA -0.740 55.334 56.100 -0.043 0.000 0.840 106 R CB 1.339 31.518 30.300 -0.202 0.000 1.164 106 R HN 0.589 nan 8.270 nan 0.000 0.472 107 K N 2.994 123.478 120.400 0.140 0.000 2.281 107 K HA 0.471 4.791 4.320 0.000 0.000 0.242 107 K C -0.754 175.864 176.600 0.030 0.000 0.971 107 K CA -0.869 55.502 56.287 0.139 0.000 0.834 107 K CB 1.911 34.450 32.500 0.066 0.000 1.181 107 K HN 0.281 nan 8.250 nan 0.000 0.435 108 L N 1.879 123.067 121.223 -0.059 0.000 2.272 108 L HA 0.373 4.713 4.340 0.000 0.000 0.289 108 L C -1.129 175.716 176.870 -0.041 0.000 1.032 108 L CA -0.957 53.814 54.840 -0.116 0.000 0.810 108 L CB 1.790 43.699 42.059 -0.251 0.000 1.205 108 L HN 0.388 nan 8.230 nan 0.000 0.422 109 V N 2.824 122.732 119.914 -0.010 0.000 2.447 109 V HA 0.240 4.360 4.120 0.000 0.000 0.292 109 V C -0.598 175.514 176.094 0.030 0.000 1.021 109 V CA -0.770 61.536 62.300 0.009 0.000 0.850 109 V CB 1.418 33.248 31.823 0.011 0.000 1.005 109 V HN 0.787 nan 8.190 nan 0.000 0.426 110 D N 4.253 124.669 120.400 0.026 0.000 2.697 110 D HA -0.190 4.450 4.640 0.000 0.000 0.235 110 D C 1.328 177.664 176.300 0.059 0.000 1.167 110 D CA 1.627 55.647 54.000 0.034 0.000 0.656 110 D CB -0.798 40.020 40.800 0.030 0.000 1.025 110 D HN 1.462 nan 8.370 nan 0.000 0.419 111 G N -0.132 108.714 108.800 0.076 0.000 2.203 111 G HA2 -0.360 3.600 3.960 0.000 0.000 0.263 111 G HA3 -0.360 3.600 3.960 0.000 0.000 0.263 111 G C 0.190 175.234 174.900 0.240 0.000 1.012 111 G CA 1.023 46.200 45.100 0.128 0.000 0.749 111 G HN 0.525 nan 8.290 nan 0.000 0.512 112 K N -0.950 119.577 120.400 0.210 0.000 2.375 112 K HA 0.668 4.988 4.320 0.000 0.000 0.249 112 K C -0.213 176.441 176.600 0.090 0.000 0.942 112 K CA -0.965 55.461 56.287 0.231 0.000 0.806 112 K CB 2.041 34.623 32.500 0.136 0.000 1.227 112 K HN 0.174 nan 8.250 nan 0.000 0.430 113 M N 2.864 122.449 119.600 -0.025 0.000 2.180 113 M HA 0.291 4.771 4.480 0.000 0.000 0.350 113 M C -1.481 174.790 176.300 -0.047 0.000 1.125 113 M CA -0.738 54.398 55.300 -0.273 0.000 1.031 113 M CB 1.118 33.208 32.600 -0.850 0.000 1.623 113 M HN 0.288 nan 8.290 nan 0.000 0.451 114 V N 6.352 126.245 119.914 -0.034 0.000 2.334 114 V HA 0.371 4.491 4.120 0.000 0.000 0.281 114 V C -0.556 175.534 176.094 -0.007 0.000 1.016 114 V CA -0.724 61.579 62.300 0.006 0.000 0.832 114 V CB 1.385 33.211 31.823 0.005 0.000 0.999 114 V HN 0.679 nan 8.190 nan 0.000 0.439 115 V N 4.674 124.595 119.914 0.011 0.000 2.350 115 V HA 0.430 4.550 4.120 0.000 0.000 0.276 115 V C 0.132 176.198 176.094 -0.046 0.000 1.028 115 V CA -0.480 61.805 62.300 -0.024 0.000 0.860 115 V CB 1.428 33.256 31.823 0.009 0.000 0.990 115 V HN 0.936 nan 8.190 nan 0.000 0.453 116 E N 4.217 124.379 120.200 -0.064 0.000 2.145 116 E HA 0.448 4.798 4.350 0.000 0.000 0.270 116 E C -1.474 175.054 176.600 -0.119 0.000 0.906 116 E CA -0.506 55.848 56.400 -0.077 0.000 0.761 116 E CB 1.448 31.120 29.700 -0.045 0.000 1.116 116 E HN 0.761 nan 8.360 nan 0.000 0.408 117 C N 4.931 124.108 119.300 -0.204 0.000 2.298 117 C HA 0.526 4.986 4.460 0.000 0.000 0.323 117 C C -0.141 174.692 174.990 -0.261 0.000 1.284 117 C CA -0.847 57.960 59.018 -0.351 0.000 1.577 117 C CB 0.153 27.399 27.740 -0.824 0.000 2.249 117 C HN 0.719 nan 8.230 nan 0.000 0.497 118 K N 2.825 123.191 120.400 -0.056 0.000 2.316 118 K HA 0.785 5.105 4.320 0.000 0.000 0.251 118 K C -0.851 175.897 176.600 0.248 0.000 0.934 118 K CA -0.512 55.826 56.287 0.085 0.000 0.802 118 K CB 1.205 33.737 32.500 0.053 0.000 1.171 118 K HN 0.648 nan 8.250 nan 0.000 0.426 119 M N 5.275 125.047 119.600 0.288 0.000 2.152 119 M HA 0.206 4.686 4.480 0.000 0.000 0.215 119 M C -1.688 174.697 176.300 0.141 0.000 0.987 119 M CA -0.241 55.219 55.300 0.268 0.000 0.933 119 M CB 0.772 33.576 32.600 0.341 0.000 2.430 119 M HN 0.604 nan 8.290 nan 0.000 0.373 120 K N 2.945 123.398 120.400 0.087 0.000 5.423 120 K HA -0.253 4.067 4.320 0.000 0.000 0.410 120 K C -0.277 176.351 176.600 0.046 0.000 0.929 120 K CA 1.731 58.043 56.287 0.042 0.000 1.129 120 K CB -1.405 31.099 32.500 0.007 0.000 1.934 120 K HN 1.062 nan 8.250 nan 0.000 0.348 121 D N -0.008 120.420 120.400 0.046 0.000 2.981 121 D HA -0.156 4.484 4.640 0.000 0.000 0.203 121 D C -1.104 175.232 176.300 0.059 0.000 1.049 121 D CA 1.475 55.499 54.000 0.041 0.000 1.003 121 D CB -0.683 40.133 40.800 0.027 0.000 1.085 121 D HN 0.470 nan 8.370 nan 0.000 0.432 122 V N 0.058 120.025 119.914 0.089 0.000 2.668 122 V HA 0.668 4.788 4.120 0.000 0.000 0.304 122 V C 0.047 176.216 176.094 0.125 0.000 1.071 122 V CA -0.856 61.515 62.300 0.118 0.000 0.894 122 V CB 2.191 34.111 31.823 0.162 0.000 1.008 122 V HN 0.057 nan 8.190 nan 0.000 0.425 123 V N 3.177 123.144 119.914 0.087 0.000 2.540 123 V HA 0.658 4.778 4.120 0.000 0.000 0.302 123 V C -0.317 175.803 176.094 0.044 0.000 1.035 123 V CA -0.546 61.781 62.300 0.044 0.000 0.873 123 V CB 1.861 33.699 31.823 0.025 0.000 0.992 123 V HN 1.104 nan 8.190 nan 0.000 0.428 124 C N 3.318 122.613 119.300 -0.009 0.000 2.482 124 C HA 0.838 5.298 4.460 0.000 0.000 0.317 124 C C -0.027 174.936 174.990 -0.044 0.000 1.197 124 C CA 0.028 59.051 59.018 0.009 0.000 1.432 124 C CB 1.099 28.877 27.740 0.064 0.000 2.062 124 C HN 0.930 nan 8.230 nan 0.000 0.471 125 T N 5.940 120.479 114.554 -0.024 0.000 2.833 125 T HA 0.515 4.865 4.350 0.000 0.000 0.297 125 T C -0.510 174.151 174.700 -0.066 0.000 1.015 125 T CA -0.361 61.714 62.100 -0.042 0.000 0.963 125 T CB 0.457 69.312 68.868 -0.022 0.000 0.955 125 T HN 0.773 nan 8.240 nan 0.000 0.449 126 R N 3.202 123.650 120.500 -0.087 0.000 2.437 126 R HA 0.637 4.977 4.340 0.000 0.000 0.310 126 R C -0.682 175.567 176.300 -0.085 0.000 0.955 126 R CA -0.709 55.299 56.100 -0.153 0.000 0.851 126 R CB 1.781 31.943 30.300 -0.230 0.000 1.161 126 R HN 0.510 nan 8.270 nan 0.000 0.446 127 I N 2.865 123.344 120.570 -0.152 0.000 2.460 127 I HA 0.399 4.569 4.170 0.000 0.000 0.298 127 I C -0.780 175.251 176.117 -0.144 0.000 0.989 127 I CA -0.889 60.385 61.300 -0.044 0.000 1.173 127 I CB 1.069 39.056 38.000 -0.021 0.000 1.338 127 I HN 0.411 nan 8.210 nan 0.000 0.456 128 Y N 2.656 122.959 120.300 0.006 0.000 2.570 128 Y HA 0.523 5.073 4.550 0.000 0.000 0.345 128 Y C -0.212 175.833 175.900 0.241 0.000 1.014 128 Y CA -0.947 57.215 58.100 0.103 0.000 1.063 128 Y CB 1.546 40.068 38.460 0.103 0.000 1.272 128 Y HN 0.434 nan 8.280 nan 0.000 0.477 129 E N 0.869 121.341 120.200 0.453 0.000 2.227 129 E HA 0.355 4.705 4.350 0.000 0.000 0.268 129 E C -1.258 175.549 176.600 0.346 0.000 0.907 129 E CA -1.254 55.357 56.400 0.352 0.000 0.786 129 E CB 2.103 31.902 29.700 0.165 0.000 1.191 129 E HN 0.392 nan 8.360 nan 0.000 0.411 130 K N 1.845 122.277 120.400 0.053 0.000 2.249 130 K HA 0.277 4.597 4.320 0.000 0.000 0.280 130 K C -0.729 175.732 176.600 -0.231 0.000 1.033 130 K CA -0.138 55.892 56.287 -0.429 0.000 0.946 130 K CB 0.456 32.509 32.500 -0.745 0.000 1.005 130 K HN 0.418 nan 8.250 nan 0.000 0.469 131 V N 0.000 119.756 119.914 -0.264 0.000 2.409 131 V HA 0.000 4.120 4.120 0.000 0.000 0.244 131 V CA 0.000 62.216 62.300 -0.141 0.000 1.235 131 V CB 0.000 31.742 31.823 -0.134 0.000 1.184 131 V HN 0.000 nan 8.190 nan 0.000 0.556