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 3ov0_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETKNVPFKL KNAAPVIFSH DIHLKKYNNN CRICHIALFD LRKPKRYTML DATA SEQUENCE DMEKGKSCGA CHTGMKAFSV ADDSQCVRCH SGSARPVAYR MKGAGEAVFS DATA SEQUENCE HEVHVPMLEG KCRTCHSNRE ITGGRNVTMA QMEKGKSCGA CHNDKMAFTV DATA SEQUENCE AGNCGKCHKG MTPPKTVNFK MKGVADAAFS HEFHLGMYKC NECHTKLFAY DATA SEQUENCE KAGAKRFTMA DMDKGKSCGA CHNGKDAFSS ASDCGKCHPG LKPAKLTYKT DATA SEQUENCE SVGEAYFDHD IHLSMFKCAD CHTKVFKYRK GSAPATMADM EKGKSCGVCH DATA SEQUENCE NGKDAFSVAD DCVKCHNM 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.607 176.600 0.011 0.000 0.988 1 K CA 0.000 56.299 56.287 0.020 0.000 0.838 1 K CB 0.000 32.519 32.500 0.032 0.000 1.064 2 E N -0.314 119.895 120.200 0.015 0.000 7.319 2 E HA 0.259 4.602 4.350 -0.012 0.000 0.251 2 E C -0.141 176.450 176.600 -0.014 0.000 0.944 2 E CA 0.798 57.199 56.400 0.002 0.000 1.530 2 E CB -2.493 27.202 29.700 -0.007 0.000 0.918 2 E HN 1.510 nan 8.360 nan 0.000 0.271 3 T N 0.032 114.575 114.554 -0.018 0.000 2.885 3 T HA 1.037 5.380 4.350 -0.012 0.000 0.322 3 T C -0.165 174.478 174.700 -0.096 0.000 1.387 3 T CA 0.053 62.106 62.100 -0.077 0.000 1.041 3 T CB 1.491 70.319 68.868 -0.066 0.000 1.287 3 T HN 1.787 nan 8.240 nan 0.000 0.491 4 K N 1.104 121.388 120.400 -0.194 0.000 2.555 4 K HA 0.776 5.089 4.320 -0.012 0.000 0.279 4 K C -0.542 175.951 176.600 -0.178 0.000 0.986 4 K CA -1.039 55.166 56.287 -0.137 0.000 0.880 4 K CB 0.167 32.624 32.500 -0.071 0.000 1.474 4 K HN 0.739 nan 8.250 nan 0.000 0.433 5 N N -0.478 118.187 118.700 -0.059 0.000 1.833 5 N HA 0.018 4.750 4.740 -0.012 0.000 0.328 5 N C -0.513 174.978 175.510 -0.032 0.000 1.194 5 N CA 0.526 53.573 53.050 -0.004 0.000 0.813 5 N CB 0.074 38.547 38.487 -0.023 0.000 1.017 5 N HN 0.609 nan 8.380 nan 0.000 0.499 6 V N 2.645 122.580 119.914 0.034 0.000 2.610 6 V HA 0.398 4.511 4.120 -0.012 0.000 0.298 6 V C -2.151 173.854 176.094 -0.148 0.000 1.067 6 V CA -1.126 61.117 62.300 -0.095 0.000 0.894 6 V CB 2.306 34.034 31.823 -0.157 0.000 1.015 6 V HN 0.675 nan 8.190 nan 0.000 0.432 7 P HA 0.497 nan 4.420 nan 0.000 0.278 7 P C -1.241 175.831 177.300 -0.380 0.000 1.258 7 P CA -0.482 62.527 63.100 -0.151 0.000 0.811 7 P CB 1.188 32.847 31.700 -0.069 0.000 1.063 8 F N -0.841 119.104 119.950 -0.009 0.000 2.403 8 F HA 0.423 4.943 4.527 -0.012 0.000 0.355 8 F C 1.138 176.937 175.800 -0.001 0.000 1.119 8 F CA -0.591 57.404 58.000 -0.008 0.000 1.007 8 F CB 0.992 39.989 39.000 -0.005 0.000 1.194 8 F HN 0.191 nan 8.300 nan 0.000 0.443 9 K N 3.303 123.765 120.400 0.102 0.000 2.349 9 K HA 0.734 5.047 4.320 -0.012 0.000 0.289 9 K C -0.779 175.881 176.600 0.100 0.000 1.064 9 K CA 0.026 56.356 56.287 0.072 0.000 0.947 9 K CB -0.023 32.492 32.500 0.024 0.000 1.007 9 K HN 0.801 nan 8.250 nan 0.000 0.478 10 L N 1.804 123.082 121.223 0.091 0.000 2.316 10 L HA 0.779 5.112 4.340 -0.012 0.000 0.280 10 L C 1.615 178.520 176.870 0.059 0.000 1.006 10 L CA -0.346 54.547 54.840 0.088 0.000 0.836 10 L CB -0.022 42.105 42.059 0.114 0.000 1.221 10 L HN 1.135 nan 8.230 nan 0.000 0.418 11 K N 1.074 121.500 120.400 0.044 0.000 2.588 11 K HA -0.142 4.171 4.320 -0.012 0.000 0.196 11 K C 0.967 177.577 176.600 0.017 0.000 1.044 11 K CA 2.267 58.568 56.287 0.022 0.000 0.934 11 K CB -0.917 31.589 32.500 0.010 0.000 0.773 11 K HN 0.957 nan 8.250 nan 0.000 0.489 12 N N -2.036 116.688 118.700 0.041 0.000 2.217 12 N HA 0.453 5.185 4.740 -0.012 0.000 0.239 12 N C -0.611 174.952 175.510 0.088 0.000 1.330 12 N CA 0.330 53.414 53.050 0.057 0.000 0.838 12 N CB 1.543 40.072 38.487 0.070 0.000 1.287 12 N HN 0.533 nan 8.380 nan 0.000 0.498 13 A N 0.174 123.035 122.820 0.069 0.000 2.489 13 A HA 0.687 5.000 4.320 -0.012 0.000 0.293 13 A C -1.133 176.486 177.584 0.059 0.000 1.004 13 A CA -0.570 51.502 52.037 0.059 0.000 0.626 13 A CB -0.148 18.875 19.000 0.037 0.000 1.345 13 A HN 0.135 nan 8.150 nan 0.000 0.447 14 A N 1.577 124.425 122.820 0.046 0.000 2.624 14 A HA 0.469 4.782 4.320 -0.012 0.000 0.231 14 A C -1.356 176.271 177.584 0.072 0.000 1.034 14 A CA 0.709 52.775 52.037 0.048 0.000 0.754 14 A CB -0.839 18.183 19.000 0.036 0.000 0.953 14 A HN 0.746 nan 8.150 nan 0.000 0.509 15 P HA 0.334 nan 4.420 nan 0.000 0.275 15 P C -0.799 176.534 177.300 0.055 0.000 1.266 15 P CA -0.295 62.849 63.100 0.074 0.000 0.793 15 P CB 0.700 32.434 31.700 0.057 0.000 1.074 16 V N 1.600 121.562 119.914 0.080 0.000 2.409 16 V HA 0.281 4.394 4.120 -0.012 0.000 0.291 16 V C 0.425 176.611 176.094 0.153 0.000 1.020 16 V CA -0.609 61.702 62.300 0.018 0.000 0.848 16 V CB 1.043 32.788 31.823 -0.129 0.000 0.990 16 V HN 0.323 nan 8.190 nan 0.000 0.430 17 I N 6.008 126.627 120.570 0.081 0.000 2.301 17 I HA 0.268 4.431 4.170 -0.012 0.000 0.292 17 I C 0.005 176.186 176.117 0.108 0.000 1.046 17 I CA -0.192 61.162 61.300 0.090 0.000 1.282 17 I CB 0.502 38.514 38.000 0.021 0.000 1.409 17 I HN 0.507 nan 8.210 nan 0.000 0.484 18 F N 6.184 126.183 119.950 0.080 0.000 2.444 18 F HA 0.278 4.798 4.527 -0.012 0.000 0.331 18 F C 0.608 176.390 175.800 -0.029 0.000 1.167 18 F CA 0.115 58.126 58.000 0.019 0.000 1.262 18 F CB 1.058 40.099 39.000 0.069 0.000 1.196 18 F HN 0.348 nan 8.300 nan 0.000 0.583 19 S N 3.076 117.955 115.700 -1.368 0.000 2.664 19 S HA 0.288 4.751 4.470 -0.012 0.000 0.262 19 S C 0.263 174.377 174.600 -0.810 0.000 1.229 19 S CA -0.551 57.204 58.200 -0.742 0.000 1.151 19 S CB -0.142 62.843 63.200 -0.357 0.000 1.054 19 S HN 0.797 nan 8.310 nan 0.000 0.483 20 H N 2.727 121.554 119.070 -0.405 0.000 2.319 20 H HA -0.046 4.503 4.556 -0.012 0.000 0.299 20 H C 1.389 176.686 175.328 -0.052 0.000 1.092 20 H CA 2.094 58.101 56.048 -0.069 0.000 1.302 20 H CB 0.108 29.929 29.762 0.099 0.000 1.373 20 H HN 0.590 nan 8.280 nan 0.000 0.497 21 D N -0.172 120.273 120.400 0.076 0.000 2.393 21 D HA -0.123 4.510 4.640 -0.012 0.000 0.220 21 D C 1.637 177.966 176.300 0.048 0.000 0.974 21 D CA 0.874 54.906 54.000 0.054 0.000 0.931 21 D CB 0.116 40.932 40.800 0.028 0.000 0.889 21 D HN 0.468 nan 8.370 nan 0.000 0.512 22 I N -0.476 120.129 120.570 0.058 0.000 3.578 22 I HA -0.099 4.064 4.170 -0.012 0.000 0.238 22 I C 1.054 177.255 176.117 0.140 0.000 1.080 22 I CA -0.097 61.270 61.300 0.111 0.000 1.538 22 I CB -0.204 37.903 38.000 0.179 0.000 1.477 22 I HN -0.136 nan 8.210 nan 0.000 0.464 23 H N 1.767 120.764 119.070 -0.121 0.000 2.601 23 H HA 0.055 4.604 4.556 -0.012 0.000 0.289 23 H C 1.266 176.529 175.328 -0.107 0.000 1.102 23 H CA 0.633 56.604 56.048 -0.128 0.000 1.214 23 H CB -0.602 29.052 29.762 -0.180 0.000 1.306 23 H HN 0.304 nan 8.280 nan 0.000 0.635 24 L N -0.918 120.368 121.223 0.105 0.000 2.519 24 L HA 0.087 4.420 4.340 -0.012 0.000 0.194 24 L C 2.476 179.420 176.870 0.123 0.000 1.072 24 L CA 0.687 55.590 54.840 0.105 0.000 0.845 24 L CB -0.242 41.882 42.059 0.108 0.000 1.138 24 L HN 0.224 nan 8.230 nan 0.000 0.487 25 K N 1.259 121.718 120.400 0.099 0.000 2.442 25 K HA -0.118 4.195 4.320 -0.012 0.000 0.198 25 K C 1.960 178.618 176.600 0.097 0.000 1.044 25 K CA 1.748 58.085 56.287 0.083 0.000 0.948 25 K CB -1.170 31.365 32.500 0.058 0.000 0.762 25 K HN 0.424 nan 8.250 nan 0.000 0.472 26 K N -0.593 119.897 120.400 0.150 0.000 2.056 26 K HA 0.132 4.445 4.320 -0.012 0.000 0.205 26 K C 2.082 178.834 176.600 0.253 0.000 1.035 26 K CA 1.144 57.549 56.287 0.197 0.000 0.955 26 K CB -0.683 31.985 32.500 0.281 0.000 0.769 26 K HN 0.488 nan 8.250 nan 0.000 0.447 27 Y N 0.567 120.879 120.300 0.019 0.000 2.561 27 Y HA 0.140 4.683 4.550 -0.012 0.000 0.291 27 Y C 1.492 177.410 175.900 0.030 0.000 1.141 27 Y CA 0.272 58.387 58.100 0.025 0.000 1.303 27 Y CB -1.052 37.433 38.460 0.040 0.000 1.015 27 Y HN 0.615 nan 8.280 nan 0.000 0.547 28 N N -0.363 118.451 118.700 0.190 0.000 2.688 28 N HA -0.166 4.567 4.740 -0.012 0.000 0.261 28 N C 0.658 176.237 175.510 0.114 0.000 1.116 28 N CA 1.119 54.240 53.050 0.118 0.000 0.689 28 N CB -2.638 35.895 38.487 0.076 0.000 0.882 28 N HN 1.087 nan 8.380 nan 0.000 0.554 29 N N -2.394 116.377 118.700 0.118 0.000 2.765 29 N HA -0.274 4.459 4.740 -0.012 0.000 0.248 29 N C 0.269 175.846 175.510 0.111 0.000 1.063 29 N CA 1.893 55.007 53.050 0.106 0.000 0.862 29 N CB -1.922 36.614 38.487 0.082 0.000 1.145 29 N HN 2.126 nan 8.380 nan 0.000 0.581 30 N N -0.273 118.507 118.700 0.133 0.000 2.497 30 N HA 0.448 5.180 4.740 -0.012 0.000 0.268 30 N C 1.002 176.592 175.510 0.132 0.000 1.171 30 N CA 0.268 53.397 53.050 0.132 0.000 0.948 30 N CB 0.615 39.199 38.487 0.162 0.000 1.069 30 N HN 0.536 nan 8.380 nan 0.000 0.460 31 C N 2.538 121.912 119.300 0.124 0.000 2.393 31 C HA 0.227 4.679 4.460 -0.012 0.000 0.332 31 C C 2.193 177.272 174.990 0.147 0.000 1.423 31 C CA -0.188 58.919 59.018 0.148 0.000 2.097 31 C CB -0.564 27.273 27.740 0.161 0.000 2.274 31 C HN 0.789 nan 8.230 nan 0.000 0.570 32 R N 1.412 121.987 120.500 0.125 0.000 2.228 32 R HA -0.225 4.108 4.340 -0.012 0.000 0.264 32 R C 1.699 178.058 176.300 0.097 0.000 1.179 32 R CA 1.681 57.848 56.100 0.111 0.000 0.998 32 R CB -0.880 29.470 30.300 0.083 0.000 0.885 32 R HN 0.589 nan 8.270 nan 0.000 0.466 33 I N 0.532 121.156 120.570 0.091 0.000 2.082 33 I HA -0.409 3.753 4.170 -0.012 0.000 0.221 33 I C 2.455 178.586 176.117 0.024 0.000 1.010 33 I CA 1.747 63.092 61.300 0.076 0.000 1.322 33 I CB -0.809 37.268 38.000 0.129 0.000 1.044 33 I HN 0.280 nan 8.210 nan 0.000 0.384 34 C N -0.109 119.164 119.300 -0.046 0.000 2.449 34 C HA -0.099 4.354 4.460 -0.012 0.000 0.283 34 C C 2.298 177.204 174.990 -0.140 0.000 1.453 34 C CA 0.273 59.239 59.018 -0.087 0.000 1.779 34 C CB -1.824 25.816 27.740 -0.167 0.000 1.779 34 C HN 0.499 nan 8.230 nan 0.000 0.546 35 H N -0.438 118.706 119.070 0.125 0.000 2.622 35 H HA 0.323 4.872 4.556 -0.012 0.000 0.269 35 H C 1.912 177.288 175.328 0.080 0.000 0.977 35 H CA 0.442 56.561 56.048 0.117 0.000 1.179 35 H CB 0.211 30.025 29.762 0.087 0.000 1.458 35 H HN 0.504 nan 8.280 nan 0.000 0.531 36 I N -0.632 120.020 120.570 0.137 0.000 3.228 36 I HA 0.065 4.228 4.170 -0.012 0.000 0.279 36 I C 1.847 177.999 176.117 0.059 0.000 1.221 36 I CA 0.812 62.167 61.300 0.091 0.000 1.458 36 I CB 0.390 38.429 38.000 0.066 0.000 1.105 36 I HN 0.127 nan 8.210 nan 0.000 0.445 37 A N 0.121 122.961 122.820 0.034 0.000 1.703 37 A HA 0.238 4.551 4.320 -0.012 0.000 0.211 37 A C 1.791 179.337 177.584 -0.063 0.000 1.773 37 A CA -0.234 51.801 52.037 -0.004 0.000 1.186 37 A CB -0.376 18.613 19.000 -0.018 0.000 1.117 37 A HN 0.072 nan 8.150 nan 0.000 0.501 38 L N -0.794 120.346 121.223 -0.138 0.000 1.997 38 L HA -0.128 4.205 4.340 -0.012 0.000 0.216 38 L C 0.144 176.642 176.870 -0.621 0.000 1.074 38 L CA 1.409 56.010 54.840 -0.398 0.000 0.763 38 L CB -0.424 41.396 42.059 -0.399 0.000 0.890 38 L HN 0.369 nan 8.230 nan 0.000 0.434 39 F N -0.665 119.288 119.950 0.004 0.000 2.496 39 F HA 0.178 4.697 4.527 -0.012 0.000 0.341 39 F C 0.857 176.730 175.800 0.122 0.000 1.134 39 F CA -0.817 57.219 58.000 0.060 0.000 0.968 39 F CB 0.988 39.987 39.000 -0.002 0.000 1.205 39 F HN -0.158 nan 8.300 nan 0.000 0.436 40 D N 1.734 122.264 120.400 0.217 0.000 2.182 40 D HA -0.226 4.407 4.640 -0.012 0.000 0.193 40 D C 1.953 178.352 176.300 0.164 0.000 0.999 40 D CA 2.431 56.520 54.000 0.148 0.000 0.850 40 D CB 0.109 40.961 40.800 0.087 0.000 0.994 40 D HN 0.604 nan 8.370 nan 0.000 0.450 41 L N -1.624 119.680 121.223 0.135 0.000 2.614 41 L HA -0.237 4.096 4.340 -0.012 0.000 0.457 41 L C 1.500 178.379 176.870 0.015 0.000 0.720 41 L CA 2.177 57.054 54.840 0.062 0.000 2.903 41 L CB -1.153 40.916 42.059 0.016 0.000 0.873 41 L HN 0.277 nan 8.230 nan 0.000 0.686 42 R N 0.449 120.965 120.500 0.026 0.000 2.105 42 R HA 0.071 4.404 4.340 -0.012 0.000 0.214 42 R C 1.352 177.656 176.300 0.006 0.000 1.091 42 R CA 1.326 57.431 56.100 0.009 0.000 1.007 42 R CB 0.091 30.399 30.300 0.013 0.000 0.912 42 R HN 0.374 nan 8.270 nan 0.000 0.450 43 K N 1.085 121.493 120.400 0.014 0.000 3.054 43 K HA 0.240 4.553 4.320 -0.012 0.000 0.203 43 K C -2.383 174.217 176.600 0.001 0.000 1.126 43 K CA -1.232 55.058 56.287 0.004 0.000 1.023 43 K CB 0.901 33.403 32.500 0.004 0.000 0.722 43 K HN 0.120 nan 8.250 nan 0.000 0.441 44 P HA -0.156 nan 4.420 nan 0.000 0.275 44 P C -0.818 176.445 177.300 -0.062 0.000 1.227 44 P CA 0.600 63.706 63.100 0.010 0.000 0.808 44 P CB 0.666 32.399 31.700 0.055 0.000 0.858 45 K N -0.263 120.032 120.400 -0.174 0.000 2.409 45 K HA 0.459 4.772 4.320 -0.012 0.000 0.252 45 K C -0.058 176.312 176.600 -0.384 0.000 1.036 45 K CA -0.987 55.125 56.287 -0.292 0.000 0.871 45 K CB 2.117 34.375 32.500 -0.403 0.000 1.374 45 K HN 0.401 nan 8.250 nan 0.000 0.459 46 R N 1.811 122.135 120.500 -0.294 0.000 2.295 46 R HA 0.249 4.582 4.340 -0.012 0.000 0.324 46 R C -1.363 174.848 176.300 -0.149 0.000 0.968 46 R CA -0.314 55.689 56.100 -0.161 0.000 0.837 46 R CB 0.394 30.676 30.300 -0.029 0.000 1.133 46 R HN 0.462 nan 8.270 nan 0.000 0.450 47 Y N 1.321 121.643 120.300 0.036 0.000 2.457 47 Y HA 0.263 4.806 4.550 -0.012 0.000 0.333 47 Y C 1.007 176.906 175.900 -0.001 0.000 1.119 47 Y CA -0.700 57.402 58.100 0.004 0.000 1.143 47 Y CB 1.982 40.429 38.460 -0.021 0.000 1.230 47 Y HN 0.620 nan 8.280 nan 0.000 0.469 48 T N -0.206 114.457 114.554 0.183 0.000 2.927 48 T HA 0.214 4.557 4.350 -0.012 0.000 0.281 48 T C 1.298 176.033 174.700 0.059 0.000 0.998 48 T CA -0.783 61.371 62.100 0.091 0.000 1.019 48 T CB 0.726 69.633 68.868 0.067 0.000 1.061 48 T HN 0.527 nan 8.240 nan 0.000 0.518 49 M N 1.208 120.828 119.600 0.033 0.000 2.088 49 M HA -0.066 4.406 4.480 -0.012 0.000 0.256 49 M C 2.213 178.519 176.300 0.010 0.000 1.071 49 M CA 1.636 56.950 55.300 0.023 0.000 1.097 49 M CB -1.934 30.674 32.600 0.013 0.000 1.315 49 M HN 0.839 nan 8.290 nan 0.000 0.406 50 L N 0.394 121.625 121.223 0.013 0.000 1.978 50 L HA -0.307 4.026 4.340 -0.012 0.000 0.218 50 L C 1.837 178.687 176.870 -0.033 0.000 1.075 50 L CA 1.949 56.789 54.840 0.000 0.000 0.767 50 L CB -0.704 41.362 42.059 0.011 0.000 0.890 50 L HN 0.285 nan 8.230 nan 0.000 0.434 51 D N -0.465 119.912 120.400 -0.039 0.000 2.322 51 D HA -0.248 4.385 4.640 -0.012 0.000 0.210 51 D C 2.061 178.227 176.300 -0.222 0.000 0.983 51 D CA 1.630 55.556 54.000 -0.124 0.000 0.902 51 D CB -0.049 40.690 40.800 -0.101 0.000 0.905 51 D HN 0.524 nan 8.370 nan 0.000 0.483 52 M N -0.149 119.366 119.600 -0.141 0.000 2.276 52 M HA -0.046 4.427 4.480 -0.012 0.000 0.262 52 M C 2.060 178.306 176.300 -0.090 0.000 1.098 52 M CA 0.757 55.973 55.300 -0.139 0.000 1.167 52 M CB 0.071 32.632 32.600 -0.066 0.000 1.337 52 M HN -0.127 nan 8.290 nan 0.000 0.446 53 E N 0.833 121.005 120.200 -0.046 0.000 2.086 53 E HA -0.235 4.108 4.350 -0.012 0.000 0.200 53 E C 1.303 177.876 176.600 -0.046 0.000 1.012 53 E CA 1.235 57.620 56.400 -0.025 0.000 0.812 53 E CB -0.327 29.370 29.700 -0.006 0.000 0.743 53 E HN 0.454 nan 8.360 nan 0.000 0.453 54 K N -0.185 120.176 120.400 -0.066 0.000 2.665 54 K HA -0.014 4.299 4.320 -0.012 0.000 0.196 54 K C 1.054 177.592 176.600 -0.103 0.000 1.021 54 K CA 0.425 56.667 56.287 -0.075 0.000 1.066 54 K CB 0.178 32.632 32.500 -0.076 0.000 0.849 54 K HN 0.358 nan 8.250 nan 0.000 0.500 55 G N 1.330 110.064 108.800 -0.111 0.000 2.358 55 G HA2 -0.308 3.645 3.960 -0.012 0.000 0.224 55 G HA3 -0.308 3.645 3.960 -0.012 0.000 0.224 55 G C -0.041 174.739 174.900 -0.199 0.000 1.073 55 G CA -0.225 44.799 45.100 -0.126 0.000 0.635 55 G HN 0.320 nan 8.290 nan 0.000 0.509 56 K N 1.106 121.324 120.400 -0.304 0.000 2.319 56 K HA 0.513 4.826 4.320 -0.012 0.000 0.265 56 K C 1.084 177.361 176.600 -0.538 0.000 1.000 56 K CA 0.731 56.712 56.287 -0.511 0.000 0.943 56 K CB 1.131 33.138 32.500 -0.820 0.000 0.950 56 K HN 1.015 nan 8.250 nan 0.000 0.485 57 S N 0.877 116.238 115.700 -0.564 0.000 3.973 57 S HA -0.267 4.196 4.470 -0.012 0.000 0.627 57 S C 1.247 175.731 174.600 -0.193 0.000 2.126 57 S CA 0.904 58.861 58.200 -0.406 0.000 4.069 57 S CB -1.526 61.624 63.200 -0.082 0.000 0.220 57 S HN 0.782 nan 8.310 nan 0.000 0.739 58 C N 2.471 121.789 119.300 0.030 0.000 2.472 58 C HA 0.355 4.807 4.460 -0.012 0.000 0.278 58 C C 2.537 177.575 174.990 0.080 0.000 1.447 58 C CA 0.519 59.612 59.018 0.126 0.000 1.773 58 C CB -1.971 25.791 27.740 0.037 0.000 1.793 58 C HN 0.979 nan 8.230 nan 0.000 0.544 59 G N 0.113 108.898 108.800 -0.026 0.000 3.061 59 G HA2 0.320 4.273 3.960 -0.012 0.000 0.208 59 G HA3 0.320 4.273 3.960 -0.012 0.000 0.208 59 G C 0.949 175.820 174.900 -0.048 0.000 1.175 59 G CA 0.745 45.826 45.100 -0.031 0.000 0.812 59 G HN 0.629 nan 8.290 nan 0.000 0.523 60 A N -1.274 121.519 122.820 -0.045 0.000 2.637 60 A HA 0.557 4.870 4.320 -0.012 0.000 0.293 60 A C 0.782 178.359 177.584 -0.011 0.000 1.216 60 A CA 0.128 52.132 52.037 -0.056 0.000 0.956 60 A CB -0.115 18.819 19.000 -0.109 0.000 1.174 60 A HN 0.296 nan 8.150 nan 0.000 0.525 61 C N -2.247 117.056 119.300 0.004 0.000 4.895 61 C HA 0.131 4.584 4.460 -0.012 0.000 0.352 61 C C 0.344 175.208 174.990 -0.211 0.000 1.840 61 C CA -0.233 58.755 59.018 -0.051 0.000 1.791 61 C CB -0.640 27.108 27.740 0.013 0.000 2.406 61 C HN 0.655 nan 8.230 nan 0.000 0.543 62 H N 1.533 120.552 119.070 -0.086 0.000 2.476 62 H HA 0.173 4.722 4.556 -0.012 0.000 0.256 62 H C 1.428 176.708 175.328 -0.080 0.000 1.321 62 H CA 0.954 56.903 56.048 -0.165 0.000 1.056 62 H CB 0.530 30.155 29.762 -0.230 0.000 1.643 62 H HN 0.666 nan 8.280 nan 0.000 0.541 63 T N -3.626 110.919 114.554 -0.016 0.000 2.939 63 T HA 0.151 4.494 4.350 -0.012 0.000 0.254 63 T C 1.708 176.428 174.700 0.032 0.000 1.041 63 T CA 1.006 63.112 62.100 0.011 0.000 1.142 63 T CB 0.581 69.441 68.868 -0.012 0.000 0.874 63 T HN 0.489 nan 8.240 nan 0.000 0.452 64 G N 0.213 109.021 108.800 0.014 0.000 3.382 64 G HA2 -0.065 3.888 3.960 -0.012 0.000 0.214 64 G HA3 -0.065 3.888 3.960 -0.012 0.000 0.214 64 G C 0.693 175.602 174.900 0.015 0.000 1.025 64 G CA 0.201 45.330 45.100 0.047 0.000 0.869 64 G HN 0.299 nan 8.290 nan 0.000 0.458 65 M N 1.182 120.774 119.600 -0.013 0.000 2.153 65 M HA 0.350 4.822 4.480 -0.012 0.000 0.257 65 M C 2.324 178.594 176.300 -0.050 0.000 1.107 65 M CA 2.054 57.339 55.300 -0.025 0.000 1.109 65 M CB -0.701 31.881 32.600 -0.029 0.000 1.240 65 M HN 0.116 nan 8.290 nan 0.000 0.436 66 K N -0.176 120.177 120.400 -0.078 0.000 2.044 66 K HA 0.022 4.335 4.320 -0.012 0.000 0.210 66 K C 0.071 176.576 176.600 -0.159 0.000 1.049 66 K CA 1.252 57.474 56.287 -0.108 0.000 0.927 66 K CB -0.160 32.275 32.500 -0.108 0.000 0.713 66 K HN 0.445 nan 8.250 nan 0.000 0.443 67 A N 0.295 122.964 122.820 -0.251 0.000 2.574 67 A HA 0.434 4.747 4.320 -0.012 0.000 0.297 67 A C -0.500 176.896 177.584 -0.313 0.000 1.062 67 A CA -1.076 50.731 52.037 -0.382 0.000 0.686 67 A CB 0.436 18.927 19.000 -0.849 0.000 1.285 67 A HN 0.220 nan 8.150 nan 0.000 0.403 68 F N 1.294 121.247 119.950 0.005 0.000 2.670 68 F HA 0.337 4.857 4.527 -0.012 0.000 0.325 68 F C 0.734 176.622 175.800 0.147 0.000 1.125 68 F CA 0.627 58.676 58.000 0.082 0.000 1.345 68 F CB -0.077 38.983 39.000 0.101 0.000 1.019 68 F HN 0.516 nan 8.300 nan 0.000 0.640 69 S N -0.004 115.947 115.700 0.419 0.000 2.610 69 S HA 0.443 4.906 4.470 -0.012 0.000 0.273 69 S C 0.629 175.429 174.600 0.333 0.000 1.274 69 S CA -0.425 57.943 58.200 0.280 0.000 1.023 69 S CB 1.142 64.446 63.200 0.173 0.000 0.962 69 S HN 1.235 nan 8.310 nan 0.000 0.523 70 V N 1.617 121.651 119.914 0.200 0.000 3.499 70 V HA 0.594 4.707 4.120 -0.012 0.000 0.308 70 V C 0.850 177.019 176.094 0.125 0.000 1.319 70 V CA 0.761 63.159 62.300 0.163 0.000 1.194 70 V CB -0.466 31.414 31.823 0.096 0.000 1.072 70 V HN 0.787 nan 8.190 nan 0.000 0.426 71 A N -0.242 122.654 122.820 0.127 0.000 2.427 71 A HA 0.295 4.608 4.320 -0.012 0.000 0.225 71 A C 0.790 178.428 177.584 0.089 0.000 1.257 71 A CA 0.298 52.389 52.037 0.091 0.000 0.985 71 A CB -0.005 19.037 19.000 0.070 0.000 1.136 71 A HN 0.465 nan 8.150 nan 0.000 0.538 72 D N 1.315 121.781 120.400 0.110 0.000 2.385 72 D HA 0.106 4.739 4.640 -0.012 0.000 0.260 72 D C 0.639 176.977 176.300 0.064 0.000 1.326 72 D CA 0.161 54.210 54.000 0.082 0.000 1.023 72 D CB 0.104 40.955 40.800 0.085 0.000 1.083 72 D HN 0.323 nan 8.370 nan 0.000 0.517 73 D N 1.809 122.243 120.400 0.056 0.000 2.424 73 D HA -0.189 4.444 4.640 -0.012 0.000 0.221 73 D C 0.267 176.592 176.300 0.042 0.000 0.978 73 D CA 1.300 55.331 54.000 0.052 0.000 0.971 73 D CB 0.195 41.022 40.800 0.044 0.000 0.869 73 D HN 0.244 nan 8.370 nan 0.000 0.506 74 S N -1.724 113.993 115.700 0.029 0.000 3.073 74 S HA 0.177 4.640 4.470 -0.012 0.000 0.252 74 S C 0.315 174.904 174.600 -0.019 0.000 0.953 74 S CA -0.814 57.392 58.200 0.011 0.000 1.105 74 S CB 0.460 63.664 63.200 0.006 0.000 1.070 74 S HN 0.204 nan 8.310 nan 0.000 0.574 75 Q N -0.118 119.670 119.800 -0.019 0.000 2.303 75 Q HA 0.426 4.758 4.340 -0.012 0.000 0.303 75 Q C -0.055 175.921 176.000 -0.040 0.000 0.831 75 Q CA -0.082 55.662 55.803 -0.098 0.000 1.066 75 Q CB -0.228 28.413 28.738 -0.161 0.000 1.354 75 Q HN 0.511 nan 8.270 nan 0.000 0.394 76 C N -1.479 117.840 119.300 0.031 0.000 2.520 76 C HA 0.039 4.492 4.460 -0.012 0.000 0.291 76 C C 2.179 177.245 174.990 0.127 0.000 1.364 76 C CA 0.707 59.795 59.018 0.116 0.000 1.781 76 C CB -0.356 27.443 27.740 0.098 0.000 2.171 76 C HN 0.688 nan 8.230 nan 0.000 0.516 77 V N 2.019 121.973 119.914 0.066 0.000 3.244 77 V HA -0.101 4.011 4.120 -0.012 0.000 0.273 77 V C 2.292 178.398 176.094 0.021 0.000 1.180 77 V CA 2.547 64.881 62.300 0.057 0.000 1.182 77 V CB -1.368 30.468 31.823 0.022 0.000 0.796 77 V HN 0.549 nan 8.190 nan 0.000 0.543 78 R N -1.178 119.311 120.500 -0.018 0.000 2.148 78 R HA -0.022 4.311 4.340 -0.012 0.000 0.223 78 R C 1.931 178.263 176.300 0.054 0.000 1.088 78 R CA 1.933 58.005 56.100 -0.047 0.000 0.985 78 R CB -1.565 28.567 30.300 -0.281 0.000 0.880 78 R HN 0.775 nan 8.270 nan 0.000 0.451 79 C N -2.132 117.201 119.300 0.056 0.000 2.341 79 C HA 0.280 4.733 4.460 -0.012 0.000 0.372 79 C C 0.967 175.877 174.990 -0.133 0.000 1.430 79 C CA -0.456 58.540 59.018 -0.037 0.000 2.316 79 C CB -0.117 27.563 27.740 -0.100 0.000 2.416 79 C HN 0.703 nan 8.230 nan 0.000 0.583 80 H N 2.570 121.651 119.070 0.018 0.000 3.680 80 H HA 0.046 4.595 4.556 -0.012 0.000 0.204 80 H C 1.350 176.673 175.328 -0.008 0.000 1.738 80 H CA 0.530 56.576 56.048 -0.002 0.000 1.409 80 H CB -0.154 29.594 29.762 -0.023 0.000 1.730 80 H HN 0.566 nan 8.280 nan 0.000 0.684 81 S N -0.060 115.660 115.700 0.033 0.000 2.660 81 S HA 0.004 4.467 4.470 -0.012 0.000 0.223 81 S C 1.520 176.134 174.600 0.024 0.000 0.963 81 S CA -0.123 58.091 58.200 0.025 0.000 0.932 81 S CB -0.079 63.127 63.200 0.009 0.000 0.775 81 S HN 0.555 nan 8.310 nan 0.000 0.531 82 G N 1.026 109.848 108.800 0.037 0.000 3.377 82 G HA2 0.048 4.001 3.960 -0.012 0.000 0.230 82 G HA3 0.048 4.001 3.960 -0.012 0.000 0.230 82 G C 0.149 175.057 174.900 0.012 0.000 1.240 82 G CA 0.033 45.150 45.100 0.027 0.000 0.860 82 G HN 0.434 nan 8.290 nan 0.000 0.585 83 S N 0.715 116.421 115.700 0.010 0.000 2.624 83 S HA 0.596 5.058 4.470 -0.012 0.000 0.246 83 S C 0.713 175.316 174.600 0.005 0.000 1.072 83 S CA 0.909 59.113 58.200 0.007 0.000 1.045 83 S CB -0.368 62.837 63.200 0.008 0.000 0.851 83 S HN 2.174 nan 8.310 nan 0.000 0.480 84 A N 1.734 124.553 122.820 -0.003 0.000 4.772 84 A HA 0.036 4.349 4.320 -0.012 0.000 0.553 84 A C 0.260 177.852 177.584 0.012 0.000 1.107 84 A CA 0.379 52.415 52.037 -0.001 0.000 0.419 84 A CB -0.411 18.593 19.000 0.007 0.000 3.151 84 A HN 0.683 nan 8.150 nan 0.000 0.491 85 R N -0.601 119.914 120.500 0.026 0.000 2.146 85 R HA 0.232 4.565 4.340 -0.012 0.000 0.186 85 R C -3.029 173.304 176.300 0.055 0.000 0.978 85 R CA -0.189 55.931 56.100 0.034 0.000 0.728 85 R CB -0.534 29.787 30.300 0.035 0.000 1.446 85 R HN 0.751 nan 8.270 nan 0.000 0.294 86 P HA -0.154 nan 4.420 nan 0.000 0.270 86 P C -0.358 176.992 177.300 0.083 0.000 1.167 86 P CA 0.136 63.254 63.100 0.030 0.000 0.759 86 P CB 0.478 32.179 31.700 0.002 0.000 0.777 87 V N 2.150 122.149 119.914 0.143 0.000 2.470 87 V HA 0.301 4.414 4.120 -0.012 0.000 0.276 87 V C 0.784 176.991 176.094 0.188 0.000 1.040 87 V CA -0.329 62.093 62.300 0.203 0.000 1.008 87 V CB 0.294 32.368 31.823 0.419 0.000 0.990 87 V HN 0.673 nan 8.190 nan 0.000 0.477 88 A N 5.629 128.467 122.820 0.031 0.000 2.302 88 A HA 0.610 4.923 4.320 -0.012 0.000 0.295 88 A C -0.822 176.690 177.584 -0.120 0.000 1.235 88 A CA -0.202 51.846 52.037 0.020 0.000 0.876 88 A CB -0.239 18.759 19.000 -0.004 0.000 1.133 88 A HN 0.730 nan 8.150 nan 0.000 0.533 89 Y N 1.410 121.739 120.300 0.049 0.000 2.402 89 Y HA 0.519 5.063 4.550 -0.010 0.000 0.332 89 Y C 0.967 176.903 175.900 0.060 0.000 0.960 89 Y CA -0.042 58.090 58.100 0.053 0.000 1.228 89 Y CB 1.224 39.712 38.460 0.046 0.000 1.120 89 Y HN 0.767 nan 8.280 nan 0.000 0.491 90 R N 3.916 124.487 120.500 0.119 0.000 2.233 90 R HA 0.746 5.079 4.340 -0.012 0.000 0.334 90 R C -1.105 175.258 176.300 0.104 0.000 1.037 90 R CA -0.564 55.594 56.100 0.095 0.000 0.920 90 R CB -0.008 30.320 30.300 0.047 0.000 1.137 90 R HN 0.775 nan 8.270 nan 0.000 0.492 91 M N 1.786 121.456 119.600 0.117 0.000 2.383 91 M HA 0.435 4.908 4.480 -0.012 0.000 0.325 91 M C 0.848 177.195 176.300 0.079 0.000 1.092 91 M CA -0.671 54.691 55.300 0.103 0.000 0.961 91 M CB 2.342 35.013 32.600 0.119 0.000 1.672 91 M HN 0.550 nan 8.290 nan 0.000 0.438 92 K N 1.642 122.085 120.400 0.071 0.000 2.199 92 K HA 0.505 4.818 4.320 -0.012 0.000 0.226 92 K C 0.711 177.357 176.600 0.076 0.000 1.237 92 K CA 0.343 56.669 56.287 0.066 0.000 1.170 92 K CB -1.309 31.224 32.500 0.056 0.000 1.418 92 K HN 1.084 nan 8.250 nan 0.000 0.255 93 G N -1.482 107.369 108.800 0.085 0.000 2.334 93 G HA2 0.526 4.479 3.960 -0.012 0.000 0.222 93 G HA3 0.526 4.479 3.960 -0.012 0.000 0.222 93 G C -0.210 174.764 174.900 0.125 0.000 1.077 93 G CA 0.064 45.236 45.100 0.120 0.000 0.861 93 G HN 1.770 nan 8.290 nan 0.000 0.508 94 A N -1.134 121.714 122.820 0.047 0.000 2.581 94 A HA 0.819 5.132 4.320 -0.012 0.000 0.294 94 A C 0.262 177.785 177.584 -0.102 0.000 1.035 94 A CA 0.274 52.233 52.037 -0.130 0.000 0.684 94 A CB 0.227 19.090 19.000 -0.229 0.000 1.282 94 A HN 1.902 nan 8.150 nan 0.000 0.417 95 G N 1.077 109.749 108.800 -0.213 0.000 2.363 95 G HA2 0.585 4.538 3.960 -0.012 0.000 0.285 95 G HA3 0.585 4.538 3.960 -0.012 0.000 0.285 95 G C 0.537 175.502 174.900 0.108 0.000 1.084 95 G CA 0.951 46.020 45.100 -0.051 0.000 1.216 95 G HN 1.883 nan 8.290 nan 0.000 0.429 96 E N 0.867 121.129 120.200 0.104 0.000 3.695 96 E HA 0.247 4.590 4.350 -0.012 0.000 0.267 96 E C 0.806 177.503 176.600 0.162 0.000 0.810 96 E CA 0.673 57.158 56.400 0.142 0.000 0.975 96 E CB -0.614 29.144 29.700 0.096 0.000 0.880 96 E HN 1.660 nan 8.360 nan 0.000 0.570 97 A N 2.351 125.297 122.820 0.211 0.000 2.316 97 A HA 0.692 5.005 4.320 -0.012 0.000 0.284 97 A C -0.045 177.619 177.584 0.134 0.000 1.115 97 A CA -0.178 51.870 52.037 0.018 0.000 0.812 97 A CB 1.406 20.232 19.000 -0.290 0.000 1.064 97 A HN 1.212 nan 8.150 nan 0.000 0.489 98 V N 2.133 122.059 119.914 0.020 0.000 2.686 98 V HA 0.569 4.682 4.120 -0.012 0.000 0.306 98 V C -1.278 174.864 176.094 0.080 0.000 1.065 98 V CA -0.301 62.071 62.300 0.119 0.000 0.894 98 V CB 1.611 33.473 31.823 0.065 0.000 1.004 98 V HN 0.853 nan 8.190 nan 0.000 0.424 99 F N 4.053 124.017 119.950 0.023 0.000 2.547 99 F HA 0.821 5.340 4.527 -0.013 0.000 0.316 99 F C -0.373 175.396 175.800 -0.051 0.000 1.121 99 F CA -0.130 57.818 58.000 -0.086 0.000 0.911 99 F CB 2.192 41.111 39.000 -0.136 0.000 1.179 99 F HN 0.423 nan 8.300 nan 0.000 0.443 100 S N 3.697 118.585 115.700 -1.353 0.000 2.547 100 S HA 0.392 4.855 4.470 -0.012 0.000 0.281 100 S C 0.158 174.147 174.600 -1.017 0.000 1.118 100 S CA -0.489 57.165 58.200 -0.910 0.000 0.947 100 S CB 0.722 63.732 63.200 -0.317 0.000 1.053 100 S HN 0.860 nan 8.310 nan 0.000 0.482 101 H N 2.620 121.365 119.070 -0.542 0.000 2.280 101 H HA -0.009 4.540 4.556 -0.011 0.000 0.294 101 H C 2.472 177.751 175.328 -0.082 0.000 1.064 101 H CA 2.470 58.408 56.048 -0.183 0.000 1.208 101 H CB -0.819 28.941 29.762 -0.003 0.000 1.365 101 H HN 0.858 nan 8.280 nan 0.000 0.511 102 E N 0.595 120.846 120.200 0.085 0.000 2.533 102 E HA -0.241 4.101 4.350 -0.012 0.000 0.234 102 E C 1.921 178.546 176.600 0.042 0.000 1.163 102 E CA 2.224 58.655 56.400 0.050 0.000 0.894 102 E CB -1.676 28.038 29.700 0.023 0.000 0.761 102 E HN 0.618 nan 8.360 nan 0.000 0.477 103 V N -2.560 117.381 119.914 0.044 0.000 3.432 103 V HA 0.449 4.561 4.120 -0.012 0.000 0.298 103 V C 1.816 177.991 176.094 0.136 0.000 1.464 103 V CA 1.215 63.561 62.300 0.077 0.000 1.046 103 V CB 0.211 32.078 31.823 0.075 0.000 0.887 103 V HN 0.458 nan 8.190 nan 0.000 0.441 104 H N -1.698 117.362 119.070 -0.016 0.000 2.695 104 H HA 0.225 4.774 4.556 -0.013 0.000 0.267 104 H C 2.048 177.402 175.328 0.044 0.000 0.973 104 H CA 1.382 57.450 56.048 0.034 0.000 1.223 104 H CB 0.942 30.764 29.762 0.099 0.000 1.442 104 H HN 0.164 nan 8.280 nan 0.000 0.478 105 V N 1.407 121.420 119.914 0.166 0.000 2.219 105 V HA -0.170 3.943 4.120 -0.012 0.000 0.248 105 V C -1.220 174.910 176.094 0.061 0.000 1.053 105 V CA 1.668 64.040 62.300 0.121 0.000 1.009 105 V CB -1.153 30.743 31.823 0.122 0.000 0.636 105 V HN 0.273 nan 8.190 nan 0.000 0.445 106 P HA 0.230 nan 4.420 nan 0.000 0.244 106 P C -0.113 177.183 177.300 -0.007 0.000 1.723 106 P CA 1.302 64.412 63.100 0.018 0.000 1.110 106 P CB -0.033 31.678 31.700 0.018 0.000 1.972 107 M N -1.332 118.257 119.600 -0.019 0.000 1.893 107 M HA 0.326 4.799 4.480 -0.012 0.000 0.389 107 M C 1.052 177.324 176.300 -0.047 0.000 0.807 107 M CA 0.853 56.119 55.300 -0.056 0.000 1.178 107 M CB -0.696 31.830 32.600 -0.123 0.000 2.351 107 M HN 0.053 nan 8.290 nan 0.000 0.819 108 L N -1.581 119.628 121.223 -0.022 0.000 2.641 108 L HA 0.938 5.271 4.340 -0.012 0.000 0.207 108 L C 1.502 178.369 176.870 -0.005 0.000 1.049 108 L CA 2.437 57.266 54.840 -0.018 0.000 0.866 108 L CB -0.002 42.050 42.059 -0.011 0.000 1.264 108 L HN 1.586 nan 8.230 nan 0.000 0.483 109 E N -1.907 118.298 120.200 0.008 0.000 2.095 109 E HA 0.312 4.655 4.350 -0.012 0.000 0.280 109 E C 1.550 178.164 176.600 0.025 0.000 1.061 109 E CA 0.895 57.303 56.400 0.012 0.000 2.079 109 E CB -1.055 28.651 29.700 0.009 0.000 2.897 109 E HN 1.970 nan 8.360 nan 0.000 1.111 110 G N -0.084 108.736 108.800 0.033 0.000 4.417 110 G HA2 0.262 4.215 3.960 -0.012 0.000 0.221 110 G HA3 0.262 4.215 3.960 -0.012 0.000 0.221 110 G C 0.771 175.703 174.900 0.054 0.000 1.003 110 G CA 0.775 45.903 45.100 0.046 0.000 0.832 110 G HN 0.255 nan 8.290 nan 0.000 0.356 111 K N 0.548 120.974 120.400 0.043 0.000 2.587 111 K HA -0.147 4.166 4.320 -0.012 0.000 0.196 111 K C 2.094 178.726 176.600 0.054 0.000 1.046 111 K CA 0.487 56.797 56.287 0.039 0.000 0.930 111 K CB -0.784 31.728 32.500 0.020 0.000 0.771 111 K HN 0.545 nan 8.250 nan 0.000 0.492 112 C N 0.232 119.584 119.300 0.087 0.000 2.113 112 C HA -0.353 4.100 4.460 -0.012 0.000 0.213 112 C C 2.150 177.190 174.990 0.083 0.000 1.035 112 C CA 1.597 60.691 59.018 0.127 0.000 1.839 112 C CB -1.518 26.318 27.740 0.160 0.000 1.421 112 C HN 0.591 nan 8.230 nan 0.000 0.342 113 R N 0.537 121.096 120.500 0.099 0.000 2.228 113 R HA -0.227 4.105 4.340 -0.012 0.000 0.264 113 R C 2.027 178.342 176.300 0.025 0.000 1.179 113 R CA 2.362 58.509 56.100 0.079 0.000 0.998 113 R CB -0.851 29.487 30.300 0.065 0.000 0.885 113 R HN 0.832 nan 8.270 nan 0.000 0.466 114 T N -0.745 113.811 114.554 0.004 0.000 2.760 114 T HA -0.245 4.098 4.350 -0.012 0.000 0.269 114 T C 1.865 176.531 174.700 -0.057 0.000 1.047 114 T CA 1.456 63.542 62.100 -0.023 0.000 1.139 114 T CB -0.236 68.615 68.868 -0.028 0.000 0.855 114 T HN 0.432 nan 8.240 nan 0.000 0.471 115 C N -0.354 118.885 119.300 -0.102 0.000 2.480 115 C HA 0.131 4.584 4.460 -0.012 0.000 0.304 115 C C 2.298 177.165 174.990 -0.204 0.000 1.399 115 C CA -0.281 58.615 59.018 -0.203 0.000 1.900 115 C CB -0.665 26.872 27.740 -0.338 0.000 2.194 115 C HN 0.564 nan 8.230 nan 0.000 0.550 116 H N 0.625 119.699 119.070 0.007 0.000 2.562 116 H HA 0.102 4.651 4.556 -0.011 0.000 0.272 116 H C 1.683 177.014 175.328 0.006 0.000 1.019 116 H CA 0.656 56.709 56.048 0.008 0.000 1.160 116 H CB 0.090 29.860 29.762 0.015 0.000 1.334 116 H HN 0.427 nan 8.280 nan 0.000 0.611 117 S N -0.550 115.194 115.700 0.074 0.000 2.619 117 S HA -0.042 4.421 4.470 -0.012 0.000 0.238 117 S C 1.024 175.637 174.600 0.020 0.000 1.068 117 S CA -0.463 57.767 58.200 0.050 0.000 0.926 117 S CB 0.548 63.772 63.200 0.041 0.000 0.864 117 S HN 0.278 nan 8.310 nan 0.000 0.493 118 N N 3.122 121.820 118.700 -0.004 0.000 2.744 118 N HA 0.074 4.806 4.740 -0.012 0.000 0.290 118 N C 1.280 176.782 175.510 -0.014 0.000 1.206 118 N CA 0.225 53.263 53.050 -0.019 0.000 1.119 118 N CB 0.074 38.535 38.487 -0.045 0.000 1.449 118 N HN 0.383 nan 8.380 nan 0.000 0.514 119 R N 2.358 122.858 120.500 0.001 0.000 2.267 119 R HA -0.180 4.153 4.340 -0.012 0.000 0.259 119 R C 1.553 177.851 176.300 -0.003 0.000 1.192 119 R CA 1.859 57.962 56.100 0.006 0.000 1.013 119 R CB -1.067 29.238 30.300 0.009 0.000 0.877 119 R HN 0.707 nan 8.270 nan 0.000 0.474 120 E N -1.269 118.923 120.200 -0.015 0.000 2.465 120 E HA 0.226 4.569 4.350 -0.012 0.000 0.191 120 E C 1.015 177.594 176.600 -0.035 0.000 1.053 120 E CA 0.108 56.496 56.400 -0.020 0.000 0.869 120 E CB 0.051 29.738 29.700 -0.021 0.000 0.977 120 E HN 0.691 nan 8.360 nan 0.000 0.483 121 I N -0.630 119.912 120.570 -0.047 0.000 3.393 121 I HA -0.084 4.079 4.170 -0.012 0.000 0.250 121 I C 1.887 177.966 176.117 -0.064 0.000 1.122 121 I CA 0.739 61.990 61.300 -0.081 0.000 1.484 121 I CB 0.470 38.395 38.000 -0.124 0.000 1.468 121 I HN 0.002 nan 8.210 nan 0.000 0.461 122 T N -1.201 113.333 114.554 -0.035 0.000 3.278 122 T HA 0.268 4.611 4.350 -0.012 0.000 0.251 122 T C 1.078 175.802 174.700 0.040 0.000 1.039 122 T CA 0.185 62.298 62.100 0.021 0.000 0.935 122 T CB -0.138 68.794 68.868 0.107 0.000 1.034 122 T HN 0.314 nan 8.240 nan 0.000 0.575 123 G N 1.691 110.503 108.800 0.021 0.000 2.632 123 G HA2 0.456 4.409 3.960 -0.012 0.000 0.220 123 G HA3 0.456 4.409 3.960 -0.012 0.000 0.220 123 G C 0.904 175.822 174.900 0.031 0.000 1.439 123 G CA -0.081 45.035 45.100 0.026 0.000 0.934 123 G HN 0.720 nan 8.290 nan 0.000 0.536 124 G N -0.418 108.397 108.800 0.026 0.000 2.647 124 G HA2 0.492 4.445 3.960 -0.012 0.000 0.234 124 G HA3 0.492 4.445 3.960 -0.012 0.000 0.234 124 G C 0.040 174.966 174.900 0.043 0.000 1.252 124 G CA 0.670 45.789 45.100 0.032 0.000 0.846 124 G HN 0.789 nan 8.290 nan 0.000 0.589 125 R N 0.692 121.219 120.500 0.045 0.000 2.514 125 R HA 0.587 4.920 4.340 -0.012 0.000 0.301 125 R C 0.624 176.960 176.300 0.059 0.000 0.962 125 R CA -0.317 55.814 56.100 0.051 0.000 0.882 125 R CB 0.096 30.421 30.300 0.040 0.000 1.143 125 R HN 0.923 nan 8.270 nan 0.000 0.452 126 N N 0.672 119.419 118.700 0.078 0.000 2.708 126 N HA -0.127 4.606 4.740 -0.012 0.000 0.255 126 N C -0.125 175.435 175.510 0.083 0.000 1.046 126 N CA 0.898 54.002 53.050 0.089 0.000 0.715 126 N CB -1.376 37.151 38.487 0.067 0.000 0.895 126 N HN 0.582 nan 8.380 nan 0.000 0.545 127 V N -0.044 119.924 119.914 0.090 0.000 3.237 127 V HA 0.298 4.411 4.120 -0.012 0.000 0.305 127 V C 1.565 177.700 176.094 0.068 0.000 1.096 127 V CA 0.474 62.814 62.300 0.065 0.000 1.130 127 V CB 1.460 33.312 31.823 0.050 0.000 1.048 127 V HN 0.618 nan 8.190 nan 0.000 0.484 128 T N -0.172 114.415 114.554 0.054 0.000 2.841 128 T HA 0.433 4.776 4.350 -0.012 0.000 0.276 128 T C 0.484 175.216 174.700 0.053 0.000 1.003 128 T CA -0.871 61.264 62.100 0.059 0.000 0.995 128 T CB 1.432 70.332 68.868 0.054 0.000 1.260 128 T HN 0.281 nan 8.240 nan 0.000 0.581 129 M N 0.069 119.705 119.600 0.061 0.000 2.509 129 M HA 0.301 4.774 4.480 -0.012 0.000 0.250 129 M C 2.179 178.510 176.300 0.051 0.000 1.132 129 M CA 0.503 55.839 55.300 0.061 0.000 1.080 129 M CB -1.438 31.207 32.600 0.075 0.000 1.408 129 M HN 0.865 nan 8.290 nan 0.000 0.484 130 A N 0.618 123.467 122.820 0.047 0.000 1.832 130 A HA -0.126 4.187 4.320 -0.012 0.000 0.214 130 A C 1.997 179.600 177.584 0.032 0.000 1.242 130 A CA 0.993 53.054 52.037 0.040 0.000 0.603 130 A CB -0.731 18.292 19.000 0.038 0.000 0.902 130 A HN 0.463 nan 8.150 nan 0.000 0.455 131 Q N -1.286 118.532 119.800 0.030 0.000 2.197 131 Q HA -0.286 4.047 4.340 -0.012 0.000 0.211 131 Q C 2.072 178.083 176.000 0.018 0.000 0.993 131 Q CA 2.093 57.910 55.803 0.023 0.000 0.883 131 Q CB -0.338 28.415 28.738 0.025 0.000 0.916 131 Q HN 0.740 nan 8.270 nan 0.000 0.418 132 M N -0.026 119.587 119.600 0.022 0.000 2.288 132 M HA -0.119 4.354 4.480 -0.012 0.000 0.266 132 M C 1.558 177.870 176.300 0.021 0.000 1.072 132 M CA 1.191 56.501 55.300 0.015 0.000 1.132 132 M CB 0.304 32.914 32.600 0.016 0.000 1.386 132 M HN 0.028 nan 8.290 nan 0.000 0.432 133 E N -0.033 120.184 120.200 0.029 0.000 2.482 133 E HA -0.078 4.265 4.350 -0.012 0.000 0.196 133 E C 0.429 177.042 176.600 0.022 0.000 1.047 133 E CA 0.635 57.054 56.400 0.032 0.000 0.869 133 E CB 0.286 30.010 29.700 0.039 0.000 0.836 133 E HN 0.350 nan 8.360 nan 0.000 0.520 134 K N -0.933 119.476 120.400 0.016 0.000 2.681 134 K HA 0.192 4.504 4.320 -0.012 0.000 0.211 134 K C 0.555 177.156 176.600 0.002 0.000 1.075 134 K CA 0.359 56.651 56.287 0.009 0.000 1.141 134 K CB 1.088 33.594 32.500 0.010 0.000 0.896 134 K HN 0.214 nan 8.250 nan 0.000 0.470 135 G N 1.731 110.530 108.800 -0.002 0.000 2.363 135 G HA2 -0.358 3.595 3.960 -0.012 0.000 0.238 135 G HA3 -0.358 3.595 3.960 -0.012 0.000 0.238 135 G C 0.191 175.078 174.900 -0.020 0.000 1.062 135 G CA 0.007 45.099 45.100 -0.014 0.000 0.629 135 G HN 0.369 nan 8.290 nan 0.000 0.514 136 K N 1.494 121.887 120.400 -0.013 0.000 2.453 136 K HA 0.391 4.704 4.320 -0.012 0.000 0.280 136 K C 0.832 177.417 176.600 -0.025 0.000 1.045 136 K CA 0.803 57.080 56.287 -0.016 0.000 1.059 136 K CB 0.013 32.511 32.500 -0.004 0.000 0.901 136 K HN 1.256 nan 8.250 nan 0.000 0.475 137 S N 2.839 118.512 115.700 -0.045 0.000 3.563 137 S HA -0.287 4.176 4.470 -0.012 0.000 0.852 137 S C 1.039 175.596 174.600 -0.071 0.000 1.269 137 S CA 0.523 58.680 58.200 -0.072 0.000 0.817 137 S CB -0.776 62.388 63.200 -0.061 0.000 0.476 137 S HN 1.083 nan 8.310 nan 0.000 0.318 138 C N 1.914 121.150 119.300 -0.106 0.000 5.885 138 C HA -0.343 4.110 4.460 -0.012 0.000 0.328 138 C C 2.460 177.495 174.990 0.074 0.000 2.433 138 C CA 2.286 61.295 59.018 -0.015 0.000 2.197 138 C CB -1.865 25.841 27.740 -0.056 0.000 3.236 138 C HN 1.896 nan 8.230 nan 0.000 0.260 139 G N -0.401 108.414 108.800 0.026 0.000 2.776 139 G HA2 0.315 4.268 3.960 -0.012 0.000 0.209 139 G HA3 0.315 4.268 3.960 -0.012 0.000 0.209 139 G C 1.390 176.274 174.900 -0.027 0.000 1.145 139 G CA 1.245 46.360 45.100 0.025 0.000 0.791 139 G HN 1.147 nan 8.290 nan 0.000 0.530 140 A N -0.144 122.641 122.820 -0.059 0.000 1.877 140 A HA -0.063 4.250 4.320 -0.012 0.000 0.216 140 A C 2.493 180.011 177.584 -0.110 0.000 1.186 140 A CA 1.791 53.781 52.037 -0.078 0.000 0.620 140 A CB -0.758 18.186 19.000 -0.093 0.000 0.822 140 A HN 0.431 nan 8.150 nan 0.000 0.443 141 C N -1.585 117.607 119.300 -0.179 0.000 2.823 141 C HA 0.140 4.593 4.460 -0.012 0.000 0.284 141 C C 1.147 175.969 174.990 -0.281 0.000 1.358 141 C CA -0.360 58.497 59.018 -0.269 0.000 1.697 141 C CB -1.304 26.183 27.740 -0.421 0.000 2.137 141 C HN 0.612 nan 8.230 nan 0.000 0.564 142 H N 2.446 121.376 119.070 -0.233 0.000 4.181 142 H HA 0.096 4.644 4.556 -0.012 0.000 0.216 142 H C 0.696 175.920 175.328 -0.174 0.000 1.325 142 H CA 0.933 56.774 56.048 -0.345 0.000 1.529 142 H CB -1.126 28.370 29.762 -0.443 0.000 1.761 142 H HN 0.767 nan 8.280 nan 0.000 0.727 143 N N 0.548 119.222 118.700 -0.045 0.000 2.466 143 N HA 0.294 5.027 4.740 -0.012 0.000 0.272 143 N C 0.778 176.293 175.510 0.009 0.000 1.455 143 N CA 0.575 53.621 53.050 -0.005 0.000 0.875 143 N CB -0.282 38.191 38.487 -0.022 0.000 1.372 143 N HN 0.543 nan 8.380 nan 0.000 0.492 144 D N -3.046 117.369 120.400 0.026 0.000 2.981 144 D HA -0.004 4.629 4.640 -0.012 0.000 0.203 144 D C 1.143 177.454 176.300 0.018 0.000 1.049 144 D CA 2.711 56.735 54.000 0.041 0.000 1.003 144 D CB -2.202 38.621 40.800 0.038 0.000 1.085 144 D HN 1.262 nan 8.370 nan 0.000 0.432 145 K N -1.188 119.207 120.400 -0.008 0.000 2.639 145 K HA 0.765 5.078 4.320 -0.012 0.000 0.242 145 K C 2.156 178.733 176.600 -0.038 0.000 1.386 145 K CA 1.123 57.398 56.287 -0.019 0.000 0.780 145 K CB -0.772 31.713 32.500 -0.026 0.000 1.790 145 K HN 0.772 nan 8.250 nan 0.000 0.369 146 M N 0.878 120.435 119.600 -0.071 0.000 2.108 146 M HA 0.119 4.591 4.480 -0.012 0.000 0.261 146 M C 0.616 176.845 176.300 -0.120 0.000 1.066 146 M CA 1.951 57.192 55.300 -0.099 0.000 1.107 146 M CB 0.092 32.610 32.600 -0.136 0.000 1.356 146 M HN 0.605 nan 8.290 nan 0.000 0.406 147 A N -0.443 122.286 122.820 -0.152 0.000 2.587 147 A HA 0.508 4.820 4.320 -0.012 0.000 0.293 147 A C -0.695 176.812 177.584 -0.128 0.000 1.087 147 A CA -0.951 50.976 52.037 -0.183 0.000 0.692 147 A CB 0.176 18.931 19.000 -0.408 0.000 1.291 147 A HN 0.450 nan 8.150 nan 0.000 0.407 148 F N 0.627 120.639 119.950 0.104 0.000 2.569 148 F HA 0.332 4.859 4.527 0.000 0.000 0.372 148 F C 0.937 176.790 175.800 0.090 0.000 1.053 148 F CA 0.625 58.673 58.000 0.080 0.000 1.282 148 F CB -0.589 38.447 39.000 0.062 0.000 0.956 148 F HN 0.705 nan 8.300 nan 0.000 0.591 149 T N 2.178 116.913 114.554 0.302 0.000 2.791 149 T HA 0.065 4.408 4.350 -0.012 0.000 0.323 149 T C 0.805 175.674 174.700 0.282 0.000 1.082 149 T CA -0.071 62.151 62.100 0.202 0.000 1.084 149 T CB 0.962 69.911 68.868 0.135 0.000 0.992 149 T HN 0.775 nan 8.240 nan 0.000 0.547 150 V N 2.683 122.697 119.914 0.167 0.000 3.608 150 V HA 0.405 4.518 4.120 -0.012 0.000 0.269 150 V C 1.692 177.859 176.094 0.122 0.000 1.245 150 V CA 0.966 63.354 62.300 0.148 0.000 1.138 150 V CB -0.616 31.259 31.823 0.086 0.000 0.841 150 V HN 0.971 nan 8.190 nan 0.000 0.451 151 A N 0.103 122.990 122.820 0.110 0.000 3.117 151 A HA 0.689 5.002 4.320 -0.012 0.000 0.255 151 A C 0.656 178.290 177.584 0.084 0.000 1.583 151 A CA 0.610 52.700 52.037 0.089 0.000 1.234 151 A CB -0.998 18.046 19.000 0.074 0.000 1.076 151 A HN 0.742 nan 8.150 nan 0.000 0.653 152 G N -0.716 108.133 108.800 0.082 0.000 2.340 152 G HA2 0.302 4.255 3.960 -0.012 0.000 0.299 152 G HA3 0.302 4.255 3.960 -0.012 0.000 0.299 152 G C -0.150 174.741 174.900 -0.015 0.000 1.291 152 G CA -0.282 44.839 45.100 0.035 0.000 0.841 152 G HN 0.201 nan 8.290 nan 0.000 0.500 153 N N -1.141 117.497 118.700 -0.104 0.000 2.654 153 N HA -0.276 4.456 4.740 -0.012 0.000 0.248 153 N C 1.740 177.191 175.510 -0.099 0.000 1.116 153 N CA 1.076 54.013 53.050 -0.187 0.000 0.730 153 N CB -1.407 36.787 38.487 -0.487 0.000 1.040 153 N HN 0.659 nan 8.380 nan 0.000 0.548 154 C N -0.969 118.321 119.300 -0.018 0.000 2.397 154 C HA -0.173 4.280 4.460 -0.012 0.000 0.282 154 C C 2.663 177.675 174.990 0.035 0.000 1.252 154 C CA 1.161 60.210 59.018 0.051 0.000 1.811 154 C CB -1.485 26.270 27.740 0.025 0.000 2.027 154 C HN 0.694 nan 8.230 nan 0.000 0.503 155 G N 0.170 108.953 108.800 -0.029 0.000 2.572 155 G HA2 0.093 4.046 3.960 -0.012 0.000 0.216 155 G HA3 0.093 4.046 3.960 -0.012 0.000 0.216 155 G C 1.840 176.714 174.900 -0.044 0.000 1.133 155 G CA 1.117 46.197 45.100 -0.034 0.000 0.791 155 G HN 0.662 nan 8.290 nan 0.000 0.538 156 K N 0.002 120.357 120.400 -0.076 0.000 2.057 156 K HA -0.034 4.279 4.320 -0.012 0.000 0.206 156 K C 2.383 178.949 176.600 -0.057 0.000 1.050 156 K CA 1.736 57.973 56.287 -0.084 0.000 0.935 156 K CB -1.083 31.316 32.500 -0.169 0.000 0.715 156 K HN 0.452 nan 8.250 nan 0.000 0.439 157 C N -0.747 118.501 119.300 -0.087 0.000 2.513 157 C HA 0.297 4.750 4.460 -0.012 0.000 0.292 157 C C 1.142 175.989 174.990 -0.238 0.000 1.359 157 C CA -0.787 58.125 59.018 -0.177 0.000 1.778 157 C CB -0.499 27.061 27.740 -0.300 0.000 2.180 157 C HN 0.639 nan 8.230 nan 0.000 0.509 158 H N 1.568 120.591 119.070 -0.079 0.000 2.505 158 H HA 0.338 4.885 4.556 -0.014 0.000 0.351 158 H C 0.357 175.640 175.328 -0.074 0.000 1.151 158 H CA 0.327 56.323 56.048 -0.087 0.000 1.339 158 H CB 0.515 30.193 29.762 -0.140 0.000 1.483 158 H HN 0.285 nan 8.280 nan 0.000 0.558 159 K N 1.527 121.976 120.400 0.082 0.000 2.245 159 K HA 0.295 4.607 4.320 -0.012 0.000 0.281 159 K C 1.297 177.895 176.600 -0.003 0.000 1.079 159 K CA 0.294 56.598 56.287 0.030 0.000 1.000 159 K CB -0.964 31.558 32.500 0.037 0.000 1.038 159 K HN 0.875 nan 8.250 nan 0.000 0.430 160 G N 1.610 110.402 108.800 -0.012 0.000 5.045 160 G HA2 -0.424 3.529 3.960 -0.012 0.000 0.229 160 G HA3 -0.424 3.529 3.960 -0.012 0.000 0.229 160 G C 1.338 176.208 174.900 -0.050 0.000 1.440 160 G CA 1.124 46.208 45.100 -0.026 0.000 0.936 160 G HN 1.140 nan 8.290 nan 0.000 0.690 161 M N 0.289 119.831 119.600 -0.098 0.000 4.310 161 M HA -0.287 4.186 4.480 -0.012 0.000 0.300 161 M C 1.338 177.590 176.300 -0.080 0.000 0.505 161 M CA 3.247 58.453 55.300 -0.156 0.000 0.841 161 M CB -2.035 30.429 32.600 -0.226 0.000 1.677 161 M HN 1.281 nan 8.290 nan 0.000 0.655 162 T N 2.613 117.127 114.554 -0.067 0.000 2.187 162 T HA -0.091 4.252 4.350 -0.012 0.000 0.562 162 T C -2.232 172.423 174.700 -0.075 0.000 1.028 162 T CA 0.280 62.344 62.100 -0.060 0.000 3.580 162 T CB -1.377 67.457 68.868 -0.057 0.000 1.059 162 T HN 0.401 nan 8.240 nan 0.000 0.281 163 P HA 0.222 nan 4.420 nan 0.000 0.267 163 P C -2.528 174.642 177.300 -0.217 0.000 1.200 163 P CA -1.138 61.825 63.100 -0.229 0.000 0.772 163 P CB 0.021 31.555 31.700 -0.277 0.000 0.855 164 P HA 0.266 nan 4.420 nan 0.000 0.288 164 P C 0.919 178.154 177.300 -0.108 0.000 1.267 164 P CA -0.344 62.673 63.100 -0.139 0.000 0.815 164 P CB 0.578 32.223 31.700 -0.092 0.000 0.989 165 K N 0.960 121.327 120.400 -0.055 0.000 2.057 165 K HA 0.037 4.349 4.320 -0.012 0.000 0.206 165 K C 0.984 177.562 176.600 -0.037 0.000 1.050 165 K CA 1.981 58.253 56.287 -0.025 0.000 0.935 165 K CB -1.252 31.235 32.500 -0.021 0.000 0.715 165 K HN 0.742 nan 8.250 nan 0.000 0.439 166 T N -2.241 112.284 114.554 -0.048 0.000 2.916 166 T HA 0.597 4.940 4.350 -0.012 0.000 0.298 166 T C -0.883 173.794 174.700 -0.038 0.000 1.031 166 T CA -0.713 61.344 62.100 -0.072 0.000 0.993 166 T CB 1.796 70.628 68.868 -0.059 0.000 1.045 166 T HN 0.027 nan 8.240 nan 0.000 0.454 167 V N 2.840 122.747 119.914 -0.012 0.000 2.581 167 V HA 0.558 4.671 4.120 -0.012 0.000 0.303 167 V C -0.491 175.574 176.094 -0.049 0.000 1.041 167 V CA -0.968 61.322 62.300 -0.017 0.000 0.907 167 V CB 1.901 33.763 31.823 0.065 0.000 0.994 167 V HN 0.888 nan 8.190 nan 0.000 0.442 168 N N 2.481 121.083 118.700 -0.162 0.000 2.361 168 N HA 0.574 5.307 4.740 -0.012 0.000 0.302 168 N C -1.449 173.906 175.510 -0.258 0.000 1.074 168 N CA -0.271 52.724 53.050 -0.092 0.000 0.850 168 N CB 2.224 40.692 38.487 -0.032 0.000 1.228 168 N HN 0.435 nan 8.380 nan 0.000 0.491 169 F N 0.905 120.894 119.950 0.065 0.000 2.449 169 F HA 0.352 4.873 4.527 -0.010 0.000 0.342 169 F C 1.054 176.896 175.800 0.069 0.000 1.127 169 F CA -0.854 57.188 58.000 0.070 0.000 0.975 169 F CB 0.927 39.969 39.000 0.070 0.000 1.146 169 F HN 0.270 nan 8.300 nan 0.000 0.444 170 K N 2.399 122.911 120.400 0.187 0.000 2.276 170 K HA 0.855 5.168 4.320 -0.012 0.000 0.283 170 K C -0.465 176.222 176.600 0.145 0.000 1.044 170 K CA 0.080 56.446 56.287 0.131 0.000 0.944 170 K CB 0.517 33.066 32.500 0.080 0.000 1.012 170 K HN 0.815 nan 8.250 nan 0.000 0.472 171 M N 0.804 120.473 119.600 0.116 0.000 2.457 171 M HA 0.804 5.277 4.480 -0.012 0.000 0.300 171 M C -0.018 176.316 176.300 0.056 0.000 1.141 171 M CA -0.709 54.646 55.300 0.091 0.000 0.901 171 M CB 0.680 33.334 32.600 0.090 0.000 1.687 171 M HN 1.283 nan 8.290 nan 0.000 0.449 172 K N 0.784 121.212 120.400 0.047 0.000 2.316 172 K HA 0.804 5.117 4.320 -0.012 0.000 0.267 172 K C 1.159 177.778 176.600 0.031 0.000 1.025 172 K CA 0.254 56.563 56.287 0.036 0.000 0.896 172 K CB 0.509 33.032 32.500 0.038 0.000 1.124 172 K HN 2.879 nan 8.250 nan 0.000 0.451 173 G N 0.488 109.302 108.800 0.024 0.000 2.279 173 G HA2 -0.280 3.672 3.960 -0.012 0.000 0.223 173 G HA3 -0.280 3.672 3.960 -0.012 0.000 0.223 173 G C 1.218 176.124 174.900 0.011 0.000 1.015 173 G CA 0.625 45.741 45.100 0.026 0.000 0.621 173 G HN 1.021 nan 8.290 nan 0.000 0.506 174 V N -0.127 119.776 119.914 -0.019 0.000 2.465 174 V HA 0.740 4.852 4.120 -0.012 0.000 0.230 174 V C 1.805 177.852 176.094 -0.077 0.000 1.084 174 V CA 2.670 64.914 62.300 -0.093 0.000 1.092 174 V CB -0.209 31.497 31.823 -0.196 0.000 0.730 174 V HN 2.038 nan 8.190 nan 0.000 0.491 175 A N -0.966 121.831 122.820 -0.039 0.000 3.474 175 A HA 0.255 4.568 4.320 -0.012 0.000 0.061 175 A C -1.616 176.010 177.584 0.069 0.000 1.324 175 A CA 0.082 52.125 52.037 0.010 0.000 1.397 175 A CB -0.439 18.561 19.000 -0.001 0.000 1.170 175 A HN 0.382 nan 8.150 nan 0.000 0.529 176 D N -0.233 120.243 120.400 0.126 0.000 2.732 176 D HA 0.625 5.258 4.640 -0.012 0.000 0.229 176 D C -0.734 175.733 176.300 0.280 0.000 1.152 176 D CA 0.520 54.627 54.000 0.178 0.000 0.854 176 D CB 2.035 42.905 40.800 0.117 0.000 1.590 176 D HN 1.049 nan 8.370 nan 0.000 0.468 177 A N 0.894 123.875 122.820 0.270 0.000 2.277 177 A HA 0.680 4.993 4.320 -0.012 0.000 0.318 177 A C -0.389 177.348 177.584 0.255 0.000 1.339 177 A CA -0.564 51.560 52.037 0.145 0.000 0.875 177 A CB 0.817 19.837 19.000 0.033 0.000 1.158 177 A HN 0.514 nan 8.150 nan 0.000 0.514 178 A N 2.388 125.281 122.820 0.122 0.000 2.292 178 A HA 0.759 5.072 4.320 -0.012 0.000 0.319 178 A C -0.851 176.840 177.584 0.178 0.000 1.206 178 A CA -0.376 51.748 52.037 0.144 0.000 0.835 178 A CB 0.277 19.310 19.000 0.055 0.000 1.164 178 A HN 1.568 nan 8.150 nan 0.000 0.505 179 F N 2.561 122.549 119.950 0.064 0.000 2.556 179 F HA 0.627 5.149 4.527 -0.007 0.000 0.314 179 F C -0.300 175.504 175.800 0.006 0.000 1.106 179 F CA -0.772 57.224 58.000 -0.006 0.000 0.911 179 F CB 2.149 41.155 39.000 0.010 0.000 1.190 179 F HN 0.441 nan 8.300 nan 0.000 0.448 180 S N 3.905 119.138 115.700 -0.779 0.000 2.448 180 S HA 0.280 4.742 4.470 -0.012 0.000 0.320 180 S C 0.314 174.433 174.600 -0.801 0.000 1.071 180 S CA -0.460 57.361 58.200 -0.631 0.000 1.113 180 S CB 0.948 64.032 63.200 -0.193 0.000 0.972 180 S HN 0.914 nan 8.310 nan 0.000 0.465 181 H N 2.858 121.491 119.070 -0.728 0.000 2.261 181 H HA -0.008 4.542 4.556 -0.010 0.000 0.301 181 H C 2.587 177.895 175.328 -0.033 0.000 1.067 181 H CA 2.841 58.698 56.048 -0.319 0.000 1.297 181 H CB -0.429 29.260 29.762 -0.121 0.000 1.377 181 H HN 0.831 nan 8.280 nan 0.000 0.492 182 E N 0.769 121.054 120.200 0.142 0.000 2.103 182 E HA -0.371 3.972 4.350 -0.012 0.000 0.229 182 E C 2.071 178.768 176.600 0.161 0.000 1.061 182 E CA 1.969 58.445 56.400 0.128 0.000 0.916 182 E CB -1.752 28.000 29.700 0.087 0.000 0.806 182 E HN 0.624 nan 8.360 nan 0.000 0.489 183 F N 0.601 120.552 119.950 0.001 0.000 2.236 183 F HA -0.160 4.357 4.527 -0.016 0.000 0.302 183 F C 2.330 178.129 175.800 -0.001 0.000 1.073 183 F CA 2.405 60.404 58.000 -0.000 0.000 1.336 183 F CB -0.071 38.922 39.000 -0.011 0.000 1.040 183 F HN 0.399 nan 8.300 nan 0.000 0.507 184 H N -0.507 118.686 119.070 0.206 0.000 2.551 184 H HA 0.134 4.681 4.556 -0.014 0.000 0.266 184 H C 1.851 177.226 175.328 0.078 0.000 0.977 184 H CA 0.850 56.985 56.048 0.145 0.000 1.163 184 H CB 0.113 29.970 29.762 0.158 0.000 1.381 184 H HN 0.305 nan 8.280 nan 0.000 0.581 185 L N -1.446 119.865 121.223 0.147 0.000 2.084 185 L HA 0.102 4.434 4.340 -0.012 0.000 0.202 185 L C 2.152 179.062 176.870 0.067 0.000 1.074 185 L CA 0.809 55.736 54.840 0.146 0.000 0.757 185 L CB -0.446 41.713 42.059 0.166 0.000 0.918 185 L HN 0.249 nan 8.230 nan 0.000 0.444 186 G N -0.601 108.188 108.800 -0.018 0.000 3.327 186 G HA2 -0.044 3.909 3.960 -0.012 0.000 0.218 186 G HA3 -0.044 3.909 3.960 -0.012 0.000 0.218 186 G C 0.840 175.659 174.900 -0.135 0.000 1.261 186 G CA 0.255 45.311 45.100 -0.074 0.000 1.438 186 G HN 0.325 nan 8.290 nan 0.000 0.530 187 M N -2.251 117.312 119.600 -0.062 0.000 1.948 187 M HA 0.327 4.800 4.480 -0.012 0.000 0.381 187 M C -1.126 175.126 176.300 -0.081 0.000 0.815 187 M CA 0.091 55.337 55.300 -0.090 0.000 1.171 187 M CB 1.027 33.578 32.600 -0.082 0.000 2.306 187 M HN 0.086 nan 8.290 nan 0.000 0.794 188 Y N 0.226 120.500 120.300 -0.042 0.000 2.655 188 Y HA 0.646 5.188 4.550 -0.014 0.000 0.336 188 Y C -0.160 175.756 175.900 0.027 0.000 1.154 188 Y CA -0.706 57.392 58.100 -0.003 0.000 1.055 188 Y CB 1.036 39.504 38.460 0.013 0.000 1.295 188 Y HN -0.118 nan 8.280 nan 0.000 0.465 189 K N -0.609 119.928 120.400 0.228 0.000 2.207 189 K HA 0.561 4.874 4.320 -0.012 0.000 0.255 189 K C 0.501 177.213 176.600 0.186 0.000 0.941 189 K CA -0.215 56.171 56.287 0.166 0.000 0.825 189 K CB 0.331 32.898 32.500 0.113 0.000 1.119 189 K HN 0.945 nan 8.250 nan 0.000 0.430 190 C N 1.756 121.180 119.300 0.207 0.000 2.250 190 C HA -0.283 4.170 4.460 -0.012 0.000 0.264 190 C C 2.484 177.598 174.990 0.207 0.000 1.111 190 C CA 1.964 61.145 59.018 0.271 0.000 1.802 190 C CB -0.613 27.333 27.740 0.344 0.000 1.902 190 C HN 1.092 nan 8.230 nan 0.000 0.411 191 N N 1.759 120.576 118.700 0.196 0.000 2.588 191 N HA -0.111 4.622 4.740 -0.012 0.000 0.190 191 N C 1.285 176.860 175.510 0.109 0.000 1.094 191 N CA 1.843 54.987 53.050 0.155 0.000 0.921 191 N CB -0.591 37.978 38.487 0.137 0.000 0.959 191 N HN 0.778 nan 8.380 nan 0.000 0.448 192 E N 0.727 120.998 120.200 0.118 0.000 2.153 192 E HA -0.080 4.262 4.350 -0.012 0.000 0.194 192 E C 2.044 178.677 176.600 0.055 0.000 0.988 192 E CA 1.483 57.963 56.400 0.133 0.000 0.811 192 E CB -0.559 29.318 29.700 0.294 0.000 0.746 192 E HN 0.629 nan 8.360 nan 0.000 0.466 193 C N -0.766 118.523 119.300 -0.018 0.000 3.384 193 C HA 0.325 4.778 4.460 -0.012 0.000 0.125 193 C C 0.865 175.818 174.990 -0.062 0.000 2.397 193 C CA -0.351 58.609 59.018 -0.097 0.000 1.144 193 C CB -0.609 26.938 27.740 -0.322 0.000 1.896 193 C HN 0.690 nan 8.230 nan 0.000 0.547 194 H N 2.254 121.321 119.070 -0.005 0.000 3.209 194 H HA -0.034 4.514 4.556 -0.013 0.000 0.297 194 H C 1.257 176.578 175.328 -0.012 0.000 0.936 194 H CA 1.338 57.299 56.048 -0.145 0.000 1.392 194 H CB 0.156 29.611 29.762 -0.511 0.000 1.349 194 H HN 0.741 nan 8.280 nan 0.000 0.568 195 T N -0.134 114.492 114.554 0.120 0.000 3.033 195 T HA -0.028 4.315 4.350 -0.012 0.000 0.248 195 T C 2.278 177.012 174.700 0.057 0.000 1.040 195 T CA 0.625 62.777 62.100 0.087 0.000 1.133 195 T CB 0.007 68.938 68.868 0.104 0.000 0.895 195 T HN 0.558 nan 8.240 nan 0.000 0.465 196 K N 1.663 122.085 120.400 0.036 0.000 2.066 196 K HA -0.076 4.236 4.320 -0.012 0.000 0.221 196 K C 2.748 179.301 176.600 -0.079 0.000 1.056 196 K CA 2.902 59.187 56.287 -0.004 0.000 0.950 196 K CB -1.944 30.553 32.500 -0.006 0.000 0.726 196 K HN 0.829 nan 8.250 nan 0.000 0.456 197 L N -1.570 119.578 121.223 -0.124 0.000 2.072 197 L HA 0.478 4.811 4.340 -0.012 0.000 0.205 197 L C 1.568 177.986 176.870 -0.754 0.000 1.079 197 L CA 1.577 56.178 54.840 -0.398 0.000 0.752 197 L CB -0.658 41.302 42.059 -0.165 0.000 0.906 197 L HN 0.545 nan 8.230 nan 0.000 0.436 198 F N -2.519 117.373 119.950 -0.096 0.000 2.662 198 F HA 0.788 5.310 4.527 -0.009 0.000 0.312 198 F C 0.232 176.085 175.800 0.087 0.000 1.113 198 F CA -1.160 56.848 58.000 0.014 0.000 0.951 198 F CB 1.190 40.160 39.000 -0.049 0.000 1.344 198 F HN 0.161 nan 8.300 nan 0.000 0.462 199 A N -0.029 122.959 122.820 0.279 0.000 2.282 199 A HA 0.661 4.974 4.320 -0.012 0.000 0.324 199 A C -0.662 176.903 177.584 -0.031 0.000 1.119 199 A CA -0.303 51.796 52.037 0.104 0.000 0.880 199 A CB 0.458 19.533 19.000 0.124 0.000 1.294 199 A HN 0.847 nan 8.150 nan 0.000 0.493 200 Y N -0.082 120.228 120.300 0.017 0.000 2.301 200 Y HA 0.004 4.546 4.550 -0.014 0.000 0.295 200 Y C 2.053 177.937 175.900 -0.026 0.000 1.126 200 Y CA 1.054 59.096 58.100 -0.097 0.000 1.154 200 Y CB -0.099 38.271 38.460 -0.151 0.000 1.075 200 Y HN 0.663 nan 8.280 nan 0.000 0.534 201 K N 0.875 121.377 120.400 0.170 0.000 2.202 201 K HA -0.044 4.269 4.320 -0.012 0.000 0.227 201 K C 0.262 176.910 176.600 0.081 0.000 0.856 201 K CA 1.516 57.864 56.287 0.103 0.000 1.034 201 K CB -0.447 32.104 32.500 0.085 0.000 0.610 201 K HN 0.211 nan 8.250 nan 0.000 0.718 202 A N -0.458 122.405 122.820 0.072 0.000 2.012 202 A HA 0.382 4.694 4.320 -0.012 0.000 0.237 202 A C -0.132 177.483 177.584 0.052 0.000 1.940 202 A CA -0.009 52.064 52.037 0.059 0.000 1.903 202 A CB -0.153 18.870 19.000 0.039 0.000 0.745 202 A HN 0.610 nan 8.150 nan 0.000 0.926 203 G N 0.156 108.993 108.800 0.062 0.000 3.364 203 G HA2 0.764 4.717 3.960 -0.012 0.000 0.137 203 G HA3 0.764 4.717 3.960 -0.012 0.000 0.137 203 G C 0.904 175.830 174.900 0.043 0.000 1.298 203 G CA 1.548 46.675 45.100 0.045 0.000 1.341 203 G HN 2.265 nan 8.290 nan 0.000 0.718 204 A N -0.640 122.192 122.820 0.021 0.000 5.812 204 A HA 0.354 4.667 4.320 -0.012 0.000 0.562 204 A C 0.886 178.412 177.584 -0.096 0.000 2.005 204 A CA 2.036 54.059 52.037 -0.022 0.000 1.997 204 A CB -1.598 17.411 19.000 0.015 0.000 1.310 204 A HN 2.272 nan 8.150 nan 0.000 0.648 205 K N 1.206 121.462 120.400 -0.239 0.000 2.351 205 K HA 0.395 4.707 4.320 -0.012 0.000 0.287 205 K C 0.439 176.702 176.600 -0.562 0.000 1.068 205 K CA 0.826 56.867 56.287 -0.411 0.000 0.998 205 K CB -0.388 31.774 32.500 -0.563 0.000 0.968 205 K HN 0.717 nan 8.250 nan 0.000 0.464 206 R N 3.039 123.400 120.500 -0.232 0.000 2.387 206 R HA 0.156 4.489 4.340 -0.012 0.000 0.321 206 R C -0.528 175.728 176.300 -0.072 0.000 1.174 206 R CA -0.246 55.830 56.100 -0.040 0.000 1.002 206 R CB -0.458 29.881 30.300 0.064 0.000 1.028 206 R HN 0.629 nan 8.270 nan 0.000 0.482 207 F N 0.799 120.729 119.950 -0.034 0.000 2.587 207 F HA -0.018 4.501 4.527 -0.012 0.000 0.319 207 F C 1.739 177.506 175.800 -0.055 0.000 1.253 207 F CA 0.048 58.008 58.000 -0.066 0.000 1.345 207 F CB -0.020 38.906 39.000 -0.123 0.000 1.172 207 F HN 0.333 nan 8.300 nan 0.000 0.588 208 T N -1.936 112.709 114.554 0.153 0.000 2.900 208 T HA 0.335 4.678 4.350 -0.012 0.000 0.295 208 T C 0.691 175.417 174.700 0.042 0.000 1.044 208 T CA -0.981 61.163 62.100 0.072 0.000 0.995 208 T CB 1.351 70.252 68.868 0.057 0.000 1.072 208 T HN 0.431 nan 8.240 nan 0.000 0.473 209 M N 1.559 121.167 119.600 0.014 0.000 2.146 209 M HA -0.186 4.287 4.480 -0.012 0.000 0.256 209 M C 2.546 178.851 176.300 0.008 0.000 1.075 209 M CA 2.371 57.664 55.300 -0.012 0.000 1.082 209 M CB -2.068 30.520 32.600 -0.019 0.000 1.355 209 M HN 0.964 nan 8.290 nan 0.000 0.402 210 A N 0.254 123.096 122.820 0.038 0.000 1.873 210 A HA -0.168 4.145 4.320 -0.012 0.000 0.215 210 A C 1.833 179.433 177.584 0.027 0.000 1.186 210 A CA 1.910 53.972 52.037 0.041 0.000 0.616 210 A CB -0.696 18.336 19.000 0.053 0.000 0.823 210 A HN 0.424 nan 8.150 nan 0.000 0.442 211 D N -0.532 119.891 120.400 0.038 0.000 2.149 211 D HA -0.189 4.444 4.640 -0.012 0.000 0.198 211 D C 2.444 178.749 176.300 0.007 0.000 0.990 211 D CA 2.296 56.326 54.000 0.050 0.000 0.839 211 D CB -0.676 40.199 40.800 0.125 0.000 0.948 211 D HN 0.466 nan 8.370 nan 0.000 0.460 212 M N 0.966 120.547 119.600 -0.032 0.000 2.082 212 M HA -0.198 4.275 4.480 -0.012 0.000 0.258 212 M C 2.388 178.647 176.300 -0.068 0.000 1.071 212 M CA 3.279 58.522 55.300 -0.095 0.000 1.103 212 M CB -2.093 30.437 32.600 -0.116 0.000 1.307 212 M HN 0.298 nan 8.290 nan 0.000 0.409 213 D N 0.178 120.555 120.400 -0.038 0.000 2.362 213 D HA 0.017 4.650 4.640 -0.012 0.000 0.215 213 D C 2.070 178.357 176.300 -0.021 0.000 0.978 213 D CA 3.244 57.230 54.000 -0.024 0.000 0.921 213 D CB -1.069 39.730 40.800 -0.002 0.000 0.895 213 D HN 0.977 nan 8.370 nan 0.000 0.494 214 K N -1.041 119.346 120.400 -0.022 0.000 2.243 214 K HA 0.490 4.803 4.320 -0.012 0.000 0.201 214 K C 2.206 178.786 176.600 -0.032 0.000 1.051 214 K CA 1.377 57.654 56.287 -0.017 0.000 0.970 214 K CB -0.115 32.384 32.500 -0.003 0.000 0.755 214 K HN 1.458 nan 8.250 nan 0.000 0.465 215 G N -2.799 105.966 108.800 -0.058 0.000 2.370 215 G HA2 0.307 4.260 3.960 -0.012 0.000 0.174 215 G HA3 0.307 4.260 3.960 -0.012 0.000 0.174 215 G C 0.434 175.252 174.900 -0.136 0.000 1.002 215 G CA 0.711 45.762 45.100 -0.080 0.000 0.730 215 G HN 1.000 nan 8.290 nan 0.000 0.497 216 K N 0.459 120.759 120.400 -0.167 0.000 2.132 216 K HA 0.984 5.297 4.320 -0.012 0.000 0.241 216 K C 1.137 177.373 176.600 -0.607 0.000 1.000 216 K CA 1.017 57.104 56.287 -0.332 0.000 0.911 216 K CB 0.733 33.151 32.500 -0.137 0.000 1.093 216 K HN 1.883 nan 8.250 nan 0.000 0.460 217 S N -1.202 113.803 115.700 -1.159 0.000 2.962 217 S HA -0.246 4.217 4.470 -0.012 0.000 0.632 217 S C 1.681 175.984 174.600 -0.495 0.000 3.058 217 S CA 1.116 58.552 58.200 -1.273 0.000 3.371 217 S CB -1.682 60.747 63.200 -1.286 0.000 0.324 217 S HN 1.502 nan 8.310 nan 0.000 1.722 218 C N 1.267 120.418 119.300 -0.248 0.000 2.391 218 C HA -0.104 4.349 4.460 -0.012 0.000 0.276 218 C C 2.749 177.676 174.990 -0.105 0.000 1.191 218 C CA 1.495 60.435 59.018 -0.129 0.000 1.808 218 C CB -2.259 25.321 27.740 -0.267 0.000 2.095 218 C HN 1.043 nan 8.230 nan 0.000 0.478 219 G N -0.173 108.516 108.800 -0.184 0.000 2.559 219 G HA2 0.093 4.046 3.960 -0.012 0.000 0.216 219 G HA3 0.093 4.046 3.960 -0.012 0.000 0.216 219 G C 1.719 176.543 174.900 -0.127 0.000 1.126 219 G CA 0.804 45.822 45.100 -0.136 0.000 0.778 219 G HN 0.671 nan 8.290 nan 0.000 0.543 220 A N -0.753 121.967 122.820 -0.166 0.000 2.019 220 A HA 0.015 4.328 4.320 -0.012 0.000 0.219 220 A C 2.244 179.767 177.584 -0.100 0.000 1.164 220 A CA 1.809 53.760 52.037 -0.143 0.000 0.644 220 A CB -0.408 18.481 19.000 -0.185 0.000 0.805 220 A HN 0.441 nan 8.150 nan 0.000 0.449 221 C N -3.192 116.042 119.300 -0.109 0.000 2.638 221 C HA 0.266 4.719 4.460 -0.012 0.000 0.470 221 C C 0.716 175.589 174.990 -0.195 0.000 1.382 221 C CA -0.702 58.233 59.018 -0.139 0.000 2.604 221 C CB -0.613 27.014 27.740 -0.188 0.000 2.937 221 C HN 0.565 nan 8.230 nan 0.000 0.556 222 H N 3.451 122.416 119.070 -0.175 0.000 3.086 222 H HA 0.118 4.666 4.556 -0.013 0.000 0.265 222 H C 0.110 175.304 175.328 -0.224 0.000 1.092 222 H CA 1.063 56.939 56.048 -0.287 0.000 1.487 222 H CB 0.112 29.578 29.762 -0.494 0.000 1.514 222 H HN 0.738 nan 8.280 nan 0.000 0.497 223 N N 0.608 119.265 118.700 -0.071 0.000 1.850 223 N HA 0.060 4.793 4.740 -0.012 0.000 0.230 223 N C 1.171 176.675 175.510 -0.010 0.000 1.419 223 N CA 0.308 53.332 53.050 -0.043 0.000 0.762 223 N CB 0.863 39.326 38.487 -0.040 0.000 1.047 223 N HN 0.557 nan 8.380 nan 0.000 0.503 224 G N -1.098 107.705 108.800 0.005 0.000 2.184 224 G HA2 -0.102 3.851 3.960 -0.012 0.000 0.206 224 G HA3 -0.102 3.851 3.960 -0.012 0.000 0.206 224 G C 0.810 175.731 174.900 0.035 0.000 0.995 224 G CA 0.762 45.889 45.100 0.045 0.000 0.651 224 G HN 0.758 nan 8.290 nan 0.000 0.511 225 K N 0.090 120.497 120.400 0.012 0.000 2.324 225 K HA 0.370 4.683 4.320 -0.012 0.000 0.222 225 K C 1.851 178.453 176.600 0.004 0.000 1.107 225 K CA 1.439 57.731 56.287 0.009 0.000 0.873 225 K CB -0.608 31.892 32.500 0.001 0.000 1.270 225 K HN 0.133 nan 8.250 nan 0.000 0.456 226 D N 0.463 120.854 120.400 -0.014 0.000 2.120 226 D HA 0.180 4.813 4.640 -0.012 0.000 0.202 226 D C 1.000 177.285 176.300 -0.026 0.000 0.972 226 D CA 1.470 55.462 54.000 -0.015 0.000 0.837 226 D CB 0.330 41.120 40.800 -0.017 0.000 0.989 226 D HN 0.546 nan 8.370 nan 0.000 0.469 227 A N 0.126 122.892 122.820 -0.089 0.000 2.483 227 A HA 0.520 4.833 4.320 -0.012 0.000 0.286 227 A C -0.794 176.788 177.584 -0.003 0.000 1.207 227 A CA -0.821 51.134 52.037 -0.137 0.000 0.764 227 A CB 0.523 19.167 19.000 -0.594 0.000 1.341 227 A HN 0.082 nan 8.150 nan 0.000 0.428 228 F N 0.873 120.879 119.950 0.094 0.000 2.506 228 F HA 0.489 5.008 4.527 -0.013 0.000 0.351 228 F C 0.506 176.436 175.800 0.217 0.000 1.136 228 F CA -0.276 57.828 58.000 0.173 0.000 1.298 228 F CB 0.027 39.133 39.000 0.178 0.000 1.145 228 F HN 0.333 nan 8.300 nan 0.000 0.593 229 S N 2.471 118.280 115.700 0.181 0.000 2.885 229 S HA -0.061 4.402 4.470 -0.012 0.000 0.334 229 S C 1.330 175.870 174.600 -0.100 0.000 1.224 229 S CA 0.272 58.504 58.200 0.053 0.000 1.080 229 S CB -0.034 63.254 63.200 0.146 0.000 0.801 229 S HN 0.870 nan 8.310 nan 0.000 0.510 230 S N 2.747 118.349 115.700 -0.164 0.000 2.547 230 S HA -0.013 4.450 4.470 -0.012 0.000 0.235 230 S C 1.628 176.187 174.600 -0.068 0.000 0.980 230 S CA 0.278 58.360 58.200 -0.196 0.000 0.941 230 S CB -0.185 62.920 63.200 -0.157 0.000 0.763 230 S HN 0.774 nan 8.310 nan 0.000 0.532 231 A N 1.101 123.921 122.820 0.001 0.000 1.843 231 A HA 0.315 4.628 4.320 -0.012 0.000 0.213 231 A C 1.730 179.355 177.584 0.068 0.000 1.202 231 A CA 1.088 53.151 52.037 0.044 0.000 0.607 231 A CB -0.749 18.288 19.000 0.062 0.000 0.847 231 A HN 0.543 nan 8.150 nan 0.000 0.445 232 S N -3.195 112.570 115.700 0.108 0.000 2.894 232 S HA 0.458 4.921 4.470 -0.012 0.000 0.298 232 S C -0.261 174.432 174.600 0.156 0.000 1.054 232 S CA 0.279 58.544 58.200 0.109 0.000 0.903 232 S CB 0.777 64.037 63.200 0.100 0.000 1.356 232 S HN 0.472 nan 8.310 nan 0.000 0.626 233 D N -0.773 119.685 120.400 0.096 0.000 2.837 233 D HA -0.201 4.431 4.640 -0.012 0.000 0.195 233 D C 1.397 177.717 176.300 0.034 0.000 1.033 233 D CA 1.042 55.069 54.000 0.045 0.000 1.021 233 D CB -2.034 38.777 40.800 0.019 0.000 1.101 233 D HN 0.533 nan 8.370 nan 0.000 0.431 234 C N 0.283 119.624 119.300 0.069 0.000 2.399 234 C HA -0.320 4.132 4.460 -0.012 0.000 0.248 234 C C 2.689 177.708 174.990 0.049 0.000 1.027 234 C CA 2.029 61.084 59.018 0.062 0.000 1.921 234 C CB -1.948 25.790 27.740 -0.004 0.000 2.260 234 C HN 0.705 nan 8.230 nan 0.000 0.431 235 G N -0.163 108.637 108.800 0.001 0.000 2.601 235 G HA2 -0.160 3.793 3.960 -0.012 0.000 0.214 235 G HA3 -0.160 3.793 3.960 -0.012 0.000 0.214 235 G C 1.422 176.297 174.900 -0.041 0.000 1.132 235 G CA 1.062 46.151 45.100 -0.018 0.000 0.761 235 G HN 0.633 nan 8.290 nan 0.000 0.550 236 K N -0.013 120.359 120.400 -0.047 0.000 2.118 236 K HA 0.095 4.408 4.320 -0.012 0.000 0.214 236 K C 2.573 179.146 176.600 -0.046 0.000 1.023 236 K CA 0.758 56.995 56.287 -0.083 0.000 0.948 236 K CB -1.185 31.213 32.500 -0.170 0.000 0.851 236 K HN 0.246 nan 8.250 nan 0.000 0.455 237 C N 1.680 120.953 119.300 -0.046 0.000 2.425 237 C HA -0.047 4.406 4.460 -0.012 0.000 0.277 237 C C 1.176 176.005 174.990 -0.268 0.000 1.280 237 C CA 0.133 59.038 59.018 -0.190 0.000 1.744 237 C CB -1.048 26.474 27.740 -0.364 0.000 1.989 237 C HN 0.293 nan 8.230 nan 0.000 0.491 238 H N 0.647 119.702 119.070 -0.025 0.000 2.640 238 H HA 0.209 4.759 4.556 -0.011 0.000 0.297 238 H C -1.667 173.644 175.328 -0.027 0.000 1.073 238 H CA -1.692 54.339 56.048 -0.029 0.000 1.305 238 H CB 0.420 30.145 29.762 -0.061 0.000 1.404 238 H HN 0.151 nan 8.280 nan 0.000 0.459 239 P HA -0.206 nan 4.420 nan 0.000 0.220 239 P C 1.597 178.909 177.300 0.020 0.000 0.963 239 P CA 1.667 64.787 63.100 0.033 0.000 1.015 239 P CB -0.039 31.682 31.700 0.034 0.000 0.609 240 G N -1.325 107.484 108.800 0.015 0.000 2.534 240 G HA2 -0.071 3.882 3.960 -0.012 0.000 0.217 240 G HA3 -0.071 3.882 3.960 -0.012 0.000 0.217 240 G C 0.380 175.275 174.900 -0.009 0.000 1.128 240 G CA -0.162 44.938 45.100 -0.001 0.000 0.784 240 G HN 0.298 nan 8.290 nan 0.000 0.542 241 L N 0.847 122.069 121.223 -0.002 0.000 2.742 241 L HA 0.343 4.676 4.340 -0.012 0.000 0.297 241 L C 0.191 177.033 176.870 -0.046 0.000 1.238 241 L CA 1.254 56.074 54.840 -0.032 0.000 0.895 241 L CB -0.201 41.830 42.059 -0.048 0.000 1.166 241 L HN 0.306 nan 8.230 nan 0.000 0.494 242 K N 5.472 125.832 120.400 -0.066 0.000 2.561 242 K HA 0.602 4.915 4.320 -0.012 0.000 0.254 242 K C -2.761 173.754 176.600 -0.140 0.000 0.942 242 K CA -0.612 55.623 56.287 -0.085 0.000 0.818 242 K CB 0.493 32.957 32.500 -0.061 0.000 1.306 242 K HN 0.667 nan 8.250 nan 0.000 0.435 243 P HA 0.512 nan 4.420 nan 0.000 0.270 243 P C -0.417 176.672 177.300 -0.352 0.000 1.242 243 P CA 0.166 62.920 63.100 -0.578 0.000 0.768 243 P CB 1.126 32.410 31.700 -0.693 0.000 0.820 244 A N 3.578 126.332 122.820 -0.110 0.000 2.486 244 A HA 0.576 4.889 4.320 -0.012 0.000 0.277 244 A C -0.446 177.237 177.584 0.165 0.000 1.282 244 A CA -0.895 51.172 52.037 0.050 0.000 0.784 244 A CB 0.891 19.888 19.000 -0.004 0.000 1.350 244 A HN 0.422 nan 8.150 nan 0.000 0.454 245 K N 1.120 121.527 120.400 0.013 0.000 2.338 245 K HA 0.457 4.770 4.320 -0.012 0.000 0.290 245 K C -0.454 176.108 176.600 -0.064 0.000 1.069 245 K CA -0.089 56.158 56.287 -0.067 0.000 0.941 245 K CB -0.340 32.092 32.500 -0.114 0.000 1.023 245 K HN 0.530 nan 8.250 nan 0.000 0.477 246 L N 2.259 123.457 121.223 -0.042 0.000 2.682 246 L HA 0.381 4.714 4.340 -0.012 0.000 0.209 246 L C 0.162 176.963 176.870 -0.115 0.000 1.195 246 L CA -0.707 54.079 54.840 -0.090 0.000 0.869 246 L CB 0.829 42.789 42.059 -0.164 0.000 1.599 246 L HN 0.604 nan 8.230 nan 0.000 0.518 247 T N -0.872 113.590 114.554 -0.153 0.000 3.798 247 T HA 0.316 4.659 4.350 -0.012 0.000 0.339 247 T C -1.232 173.452 174.700 -0.026 0.000 0.967 247 T CA -0.577 61.526 62.100 0.006 0.000 1.046 247 T CB 0.309 69.173 68.868 -0.007 0.000 1.092 247 T HN 0.127 nan 8.240 nan 0.000 0.465 248 Y N 1.508 121.886 120.300 0.129 0.000 2.301 248 Y HA 0.568 5.111 4.550 -0.011 0.000 0.325 248 Y C 0.997 176.945 175.900 0.079 0.000 1.203 248 Y CA -0.627 57.519 58.100 0.077 0.000 1.255 248 Y CB 0.656 39.139 38.460 0.038 0.000 1.232 248 Y HN 0.604 nan 8.280 nan 0.000 0.501 249 K N 1.583 122.117 120.400 0.224 0.000 2.354 249 K HA 0.529 4.842 4.320 -0.012 0.000 0.257 249 K C -0.303 176.382 176.600 0.142 0.000 1.062 249 K CA -0.608 55.768 56.287 0.149 0.000 0.971 249 K CB -0.341 32.220 32.500 0.101 0.000 1.305 249 K HN 0.723 nan 8.250 nan 0.000 0.449 250 T N -2.126 112.509 114.554 0.135 0.000 2.945 250 T HA 0.358 4.701 4.350 -0.012 0.000 0.286 250 T C 1.337 176.083 174.700 0.077 0.000 1.025 250 T CA 0.061 62.228 62.100 0.111 0.000 1.039 250 T CB 1.629 70.587 68.868 0.149 0.000 1.068 250 T HN 0.252 nan 8.240 nan 0.000 0.497 251 S N 0.686 116.418 115.700 0.052 0.000 2.387 251 S HA -0.136 4.326 4.470 -0.012 0.000 0.230 251 S C 1.943 176.550 174.600 0.012 0.000 1.035 251 S CA 1.507 59.723 58.200 0.026 0.000 1.014 251 S CB -0.625 62.582 63.200 0.012 0.000 0.836 251 S HN 0.985 nan 8.310 nan 0.000 0.466 252 V N -1.523 118.391 119.914 0.001 0.000 3.514 252 V HA 0.682 4.795 4.120 -0.012 0.000 0.301 252 V C 0.681 176.771 176.094 -0.007 0.000 1.346 252 V CA 0.428 62.708 62.300 -0.034 0.000 1.156 252 V CB -0.673 31.081 31.823 -0.114 0.000 1.029 252 V HN 0.521 nan 8.190 nan 0.000 0.428 253 G N 0.255 109.081 108.800 0.043 0.000 2.233 253 G HA2 0.029 3.982 3.960 -0.012 0.000 0.162 253 G HA3 0.029 3.982 3.960 -0.012 0.000 0.162 253 G C -1.071 173.887 174.900 0.097 0.000 1.327 253 G CA -0.276 44.859 45.100 0.058 0.000 1.187 253 G HN 0.434 nan 8.290 nan 0.000 0.479 254 E N 0.142 120.386 120.200 0.073 0.000 2.195 254 E HA 0.639 4.982 4.350 -0.012 0.000 0.271 254 E C -0.139 176.418 176.600 -0.072 0.000 0.923 254 E CA -0.355 56.084 56.400 0.066 0.000 0.790 254 E CB 2.032 31.794 29.700 0.104 0.000 1.155 254 E HN 0.889 nan 8.360 nan 0.000 0.402 255 A N 3.252 126.093 122.820 0.036 0.000 2.350 255 A HA 0.568 4.881 4.320 -0.012 0.000 0.324 255 A C -1.443 176.382 177.584 0.401 0.000 1.118 255 A CA -0.448 51.530 52.037 -0.098 0.000 0.783 255 A CB 0.633 19.501 19.000 -0.219 0.000 1.236 255 A HN 0.661 nan 8.150 nan 0.000 0.457 256 Y N 1.246 121.590 120.300 0.074 0.000 2.328 256 Y HA 0.457 5.000 4.550 -0.012 0.000 0.333 256 Y C -0.947 175.069 175.900 0.194 0.000 0.958 256 Y CA -0.754 57.426 58.100 0.134 0.000 1.167 256 Y CB 1.920 40.417 38.460 0.062 0.000 1.151 256 Y HN 0.677 nan 8.280 nan 0.000 0.470 257 F N 4.253 124.332 119.950 0.215 0.000 2.366 257 F HA 0.311 4.831 4.527 -0.012 0.000 0.366 257 F C -0.592 175.190 175.800 -0.030 0.000 1.096 257 F CA -1.274 56.757 58.000 0.052 0.000 1.060 257 F CB 0.677 39.671 39.000 -0.010 0.000 1.282 257 F HN 0.419 nan 8.300 nan 0.000 0.450 258 D N 3.489 123.535 120.400 -0.591 0.000 2.308 258 D HA 0.154 4.787 4.640 -0.012 0.000 0.251 258 D C 0.877 176.658 176.300 -0.864 0.000 1.127 258 D CA 0.346 54.056 54.000 -0.484 0.000 0.876 258 D CB 0.863 41.566 40.800 -0.162 0.000 1.176 258 D HN 0.683 nan 8.370 nan 0.000 0.446 259 H N 1.877 120.601 119.070 -0.577 0.000 2.284 259 H HA -0.065 4.484 4.556 -0.011 0.000 0.304 259 H C 1.045 176.317 175.328 -0.093 0.000 1.069 259 H CA 1.515 57.341 56.048 -0.369 0.000 1.327 259 H CB 0.269 29.966 29.762 -0.107 0.000 1.387 259 H HN 0.497 nan 8.280 nan 0.000 0.498 260 D N 0.616 121.064 120.400 0.079 0.000 2.248 260 D HA -0.230 4.403 4.640 -0.012 0.000 0.189 260 D C 2.124 178.462 176.300 0.063 0.000 1.011 260 D CA 1.767 55.806 54.000 0.064 0.000 0.868 260 D CB -0.567 40.246 40.800 0.022 0.000 0.931 260 D HN 0.448 nan 8.370 nan 0.000 0.449 261 I N -0.148 120.440 120.570 0.029 0.000 2.264 261 I HA -0.274 3.889 4.170 -0.012 0.000 0.248 261 I C 2.050 178.141 176.117 -0.043 0.000 1.111 261 I CA 1.344 62.631 61.300 -0.023 0.000 1.382 261 I CB -0.417 37.537 38.000 -0.078 0.000 1.060 261 I HN 0.085 nan 8.210 nan 0.000 0.418 262 H N 0.425 119.536 119.070 0.068 0.000 2.448 262 H HA 0.134 4.683 4.556 -0.012 0.000 0.292 262 H C 1.600 177.121 175.328 0.321 0.000 1.035 262 H CA 0.642 56.826 56.048 0.227 0.000 1.349 262 H CB -0.072 29.804 29.762 0.190 0.000 1.425 262 H HN 0.181 nan 8.280 nan 0.000 0.539 263 L N 0.265 121.682 121.223 0.323 0.000 2.747 263 L HA 0.035 4.368 4.340 -0.012 0.000 0.248 263 L C 1.087 178.043 176.870 0.144 0.000 1.191 263 L CA 0.309 55.300 54.840 0.252 0.000 1.003 263 L CB 0.033 42.218 42.059 0.210 0.000 1.235 263 L HN 0.166 nan 8.230 nan 0.000 0.426 264 S N -0.955 114.812 115.700 0.112 0.000 2.780 264 S HA 0.321 4.784 4.470 -0.012 0.000 0.248 264 S C 0.948 175.527 174.600 -0.036 0.000 1.036 264 S CA 0.572 58.791 58.200 0.031 0.000 1.061 264 S CB 0.612 63.823 63.200 0.019 0.000 1.037 264 S HN 0.363 nan 8.310 nan 0.000 0.584 265 M N -0.258 119.310 119.600 -0.053 0.000 2.109 265 M HA 0.554 5.027 4.480 -0.012 0.000 0.372 265 M C -0.496 175.278 176.300 -0.876 0.000 0.840 265 M CA 0.181 55.231 55.300 -0.417 0.000 1.128 265 M CB 0.028 32.393 32.600 -0.392 0.000 2.136 265 M HN 0.198 nan 8.290 nan 0.000 0.723 266 F N 0.207 120.206 119.950 0.081 0.000 2.626 266 F HA 0.783 5.303 4.527 -0.012 0.000 0.311 266 F C 0.205 176.079 175.800 0.124 0.000 1.088 266 F CA -1.142 56.920 58.000 0.104 0.000 0.949 266 F CB 1.368 40.449 39.000 0.134 0.000 1.322 266 F HN 0.179 nan 8.300 nan 0.000 0.461 267 K N -0.977 119.611 120.400 0.313 0.000 2.207 267 K HA 0.533 4.845 4.320 -0.012 0.000 0.255 267 K C 0.380 177.142 176.600 0.270 0.000 0.941 267 K CA -0.535 55.892 56.287 0.234 0.000 0.825 267 K CB 0.395 32.990 32.500 0.159 0.000 1.119 267 K HN 0.949 nan 8.250 nan 0.000 0.430 268 C N 1.207 120.664 119.300 0.263 0.000 2.397 268 C HA -0.224 4.228 4.460 -0.012 0.000 0.279 268 C C 2.907 178.071 174.990 0.291 0.000 1.206 268 C CA 1.679 60.888 59.018 0.318 0.000 1.818 268 C CB -1.339 26.548 27.740 0.246 0.000 2.087 268 C HN 0.970 nan 8.230 nan 0.000 0.488 269 A N 0.797 123.747 122.820 0.217 0.000 1.877 269 A HA -0.207 4.106 4.320 -0.012 0.000 0.216 269 A C 1.872 179.552 177.584 0.161 0.000 1.186 269 A CA 2.158 54.300 52.037 0.174 0.000 0.620 269 A CB -0.598 18.483 19.000 0.136 0.000 0.822 269 A HN 0.584 nan 8.150 nan 0.000 0.443 270 D N -0.012 120.500 120.400 0.186 0.000 2.137 270 D HA -0.185 4.448 4.640 -0.012 0.000 0.189 270 D C 2.060 178.413 176.300 0.088 0.000 0.998 270 D CA 1.914 56.016 54.000 0.170 0.000 0.839 270 D CB -0.636 40.343 40.800 0.298 0.000 0.962 270 D HN 0.506 nan 8.370 nan 0.000 0.446 271 C N 0.489 119.841 119.300 0.086 0.000 7.509 271 C HA 0.030 4.483 4.460 -0.012 0.000 0.261 271 C C 1.238 176.224 174.990 -0.006 0.000 1.443 271 C CA -0.471 58.553 59.018 0.011 0.000 1.887 271 C CB -1.228 26.489 27.740 -0.038 0.000 1.865 271 C HN 0.416 nan 8.230 nan 0.000 0.374 272 H N 1.945 121.029 119.070 0.024 0.000 3.184 272 H HA -0.056 4.493 4.556 -0.011 0.000 0.300 272 H C 1.433 176.730 175.328 -0.052 0.000 0.950 272 H CA 2.285 58.266 56.048 -0.113 0.000 1.338 272 H CB 0.094 29.715 29.762 -0.236 0.000 1.219 272 H HN 1.022 nan 8.280 nan 0.000 0.582 273 T N -1.247 113.330 114.554 0.040 0.000 12.693 273 T HA -0.307 4.036 4.350 -0.012 0.000 0.401 273 T C 1.560 176.254 174.700 -0.011 0.000 1.572 273 T CA 2.401 64.532 62.100 0.053 0.000 2.569 273 T CB -1.422 67.502 68.868 0.094 0.000 2.634 273 T HN 0.739 nan 8.240 nan 0.000 0.586 274 K N 1.036 121.415 120.400 -0.036 0.000 2.202 274 K HA 0.716 5.029 4.320 -0.012 0.000 0.201 274 K C 2.588 179.087 176.600 -0.168 0.000 1.051 274 K CA 1.391 57.633 56.287 -0.076 0.000 0.977 274 K CB -0.236 32.232 32.500 -0.053 0.000 0.792 274 K HN 0.837 nan 8.250 nan 0.000 0.469 275 V N -1.093 118.677 119.914 -0.240 0.000 2.806 275 V HA 0.363 4.476 4.120 -0.012 0.000 0.239 275 V C -0.092 175.516 176.094 -0.810 0.000 1.113 275 V CA 0.184 62.178 62.300 -0.510 0.000 1.137 275 V CB 0.162 31.680 31.823 -0.509 0.000 0.865 275 V HN 0.415 nan 8.190 nan 0.000 0.482 276 F N 0.630 120.385 119.950 -0.325 0.000 2.539 276 F HA 0.506 5.026 4.527 -0.012 0.000 0.328 276 F C 0.432 176.027 175.800 -0.342 0.000 1.148 276 F CA -0.835 56.932 58.000 -0.388 0.000 0.940 276 F CB 1.487 40.119 39.000 -0.613 0.000 1.194 276 F HN -0.170 nan 8.300 nan 0.000 0.438 277 K N 1.624 122.020 120.400 -0.006 0.000 2.284 277 K HA 0.199 4.512 4.320 -0.012 0.000 0.243 277 K C -0.145 176.461 176.600 0.011 0.000 1.075 277 K CA 0.116 56.404 56.287 0.002 0.000 0.868 277 K CB 0.519 33.061 32.500 0.070 0.000 1.157 277 K HN 0.598 nan 8.250 nan 0.000 0.512 278 Y N -0.465 119.959 120.300 0.207 0.000 2.576 278 Y HA 0.116 4.659 4.550 -0.011 0.000 0.282 278 Y C 1.220 177.170 175.900 0.084 0.000 1.139 278 Y CA 0.189 58.384 58.100 0.158 0.000 1.265 278 Y CB -0.439 38.033 38.460 0.020 0.000 1.376 278 Y HN 0.459 nan 8.280 nan 0.000 0.511 279 R N 2.556 123.197 120.500 0.235 0.000 2.505 279 R HA 0.201 4.533 4.340 -0.012 0.000 0.274 279 R C 1.346 177.706 176.300 0.100 0.000 0.955 279 R CA 0.767 56.942 56.100 0.125 0.000 1.109 279 R CB -1.168 29.191 30.300 0.099 0.000 0.890 279 R HN 0.510 nan 8.270 nan 0.000 0.415 280 K N 2.241 122.681 120.400 0.067 0.000 2.032 280 K HA -0.014 4.299 4.320 -0.012 0.000 0.209 280 K C 1.871 178.501 176.600 0.049 0.000 1.048 280 K CA 1.621 57.935 56.287 0.045 0.000 0.927 280 K CB -0.862 31.653 32.500 0.025 0.000 0.712 280 K HN 1.635 nan 8.250 nan 0.000 0.441 281 G N 1.200 110.030 108.800 0.049 0.000 2.661 281 G HA2 0.350 4.303 3.960 -0.012 0.000 0.292 281 G HA3 0.350 4.303 3.960 -0.012 0.000 0.292 281 G C 0.303 175.235 174.900 0.053 0.000 0.781 281 G CA 0.415 45.543 45.100 0.047 0.000 1.860 281 G HN 0.542 nan 8.290 nan 0.000 0.512 282 S N 1.082 116.817 115.700 0.058 0.000 3.124 282 S HA 0.822 5.285 4.470 -0.012 0.000 0.234 282 S C 0.204 174.831 174.600 0.046 0.000 1.045 282 S CA 0.158 58.393 58.200 0.058 0.000 1.200 282 S CB 1.109 64.358 63.200 0.081 0.000 1.186 282 S HN 1.159 nan 8.310 nan 0.000 0.617 283 A N 2.706 125.551 122.820 0.042 0.000 2.605 283 A HA 0.576 4.888 4.320 -0.012 0.000 0.293 283 A C -2.685 174.919 177.584 0.034 0.000 1.216 283 A CA -1.338 50.716 52.037 0.027 0.000 0.742 283 A CB 0.253 19.256 19.000 0.005 0.000 1.170 283 A HN 0.631 nan 8.150 nan 0.000 0.443 284 P HA 0.190 nan 4.420 nan 0.000 0.255 284 P C 0.181 177.493 177.300 0.021 0.000 1.173 284 P CA 0.548 63.681 63.100 0.055 0.000 0.780 284 P CB 0.457 32.193 31.700 0.059 0.000 0.758 285 A N 4.122 126.947 122.820 0.008 0.000 2.401 285 A HA 0.479 4.792 4.320 -0.012 0.000 0.259 285 A C 0.935 178.505 177.584 -0.024 0.000 1.103 285 A CA -0.273 51.751 52.037 -0.023 0.000 0.789 285 A CB 0.076 19.050 19.000 -0.045 0.000 1.035 285 A HN 0.651 nan 8.150 nan 0.000 0.491 286 T N 0.602 115.142 114.554 -0.023 0.000 2.922 286 T HA 0.379 4.722 4.350 -0.012 0.000 0.285 286 T C 1.184 175.872 174.700 -0.021 0.000 1.005 286 T CA -0.730 61.359 62.100 -0.017 0.000 1.061 286 T CB 0.680 69.540 68.868 -0.013 0.000 1.007 286 T HN 0.464 nan 8.240 nan 0.000 0.502 287 M N 1.192 120.784 119.600 -0.014 0.000 2.539 287 M HA -0.031 4.442 4.480 -0.012 0.000 0.261 287 M C 2.468 178.762 176.300 -0.010 0.000 1.069 287 M CA 1.161 56.457 55.300 -0.008 0.000 1.081 287 M CB -1.705 30.894 32.600 -0.002 0.000 1.412 287 M HN 0.952 nan 8.290 nan 0.000 0.482 288 A N 0.843 123.654 122.820 -0.014 0.000 1.873 288 A HA -0.158 4.154 4.320 -0.012 0.000 0.215 288 A C 1.852 179.427 177.584 -0.016 0.000 1.186 288 A CA 1.665 53.693 52.037 -0.014 0.000 0.616 288 A CB -0.492 18.499 19.000 -0.015 0.000 0.823 288 A HN 0.389 nan 8.150 nan 0.000 0.442 289 D N -0.458 119.929 120.400 -0.022 0.000 2.078 289 D HA -0.175 4.458 4.640 -0.012 0.000 0.193 289 D C 1.870 178.153 176.300 -0.029 0.000 0.990 289 D CA 1.482 55.463 54.000 -0.031 0.000 0.827 289 D CB -0.487 40.288 40.800 -0.042 0.000 0.975 289 D HN 0.421 nan 8.370 nan 0.000 0.451 290 M N 0.421 120.006 119.600 -0.024 0.000 2.514 290 M HA -0.206 4.266 4.480 -0.012 0.000 0.259 290 M C 1.692 177.998 176.300 0.010 0.000 1.073 290 M CA 1.258 56.552 55.300 -0.009 0.000 1.049 290 M CB 0.109 32.709 32.600 -0.001 0.000 1.392 290 M HN 0.007 nan 8.290 nan 0.000 0.466 291 E N -0.723 119.479 120.200 0.003 0.000 2.162 291 E HA -0.069 4.274 4.350 -0.012 0.000 0.193 291 E C 1.670 178.271 176.600 0.002 0.000 0.953 291 E CA 0.427 56.833 56.400 0.010 0.000 0.849 291 E CB 0.294 29.997 29.700 0.005 0.000 0.810 291 E HN 0.404 nan 8.360 nan 0.000 0.470 292 K N -0.775 119.619 120.400 -0.010 0.000 2.152 292 K HA -0.083 4.230 4.320 -0.012 0.000 0.206 292 K C 1.308 177.896 176.600 -0.020 0.000 1.048 292 K CA 1.154 57.431 56.287 -0.016 0.000 0.933 292 K CB 0.172 32.658 32.500 -0.024 0.000 0.721 292 K HN 0.281 nan 8.250 nan 0.000 0.447 293 G N 0.093 108.879 108.800 -0.024 0.000 2.901 293 G HA2 -0.160 3.793 3.960 -0.012 0.000 0.194 293 G HA3 -0.160 3.793 3.960 -0.012 0.000 0.194 293 G C -0.101 174.761 174.900 -0.063 0.000 1.020 293 G CA -0.479 44.601 45.100 -0.033 0.000 0.787 293 G HN 0.048 nan 8.290 nan 0.000 0.477 294 K N 1.643 121.995 120.400 -0.079 0.000 2.213 294 K HA 0.575 4.888 4.320 -0.012 0.000 0.243 294 K C 1.534 178.041 176.600 -0.155 0.000 1.085 294 K CA 0.682 56.890 56.287 -0.131 0.000 0.818 294 K CB -0.396 32.031 32.500 -0.121 0.000 1.106 294 K HN 0.725 nan 8.250 nan 0.000 0.520 295 S N -0.794 114.747 115.700 -0.264 0.000 2.495 295 S HA -0.331 4.132 4.470 -0.012 0.000 0.571 295 S C 1.549 176.122 174.600 -0.046 0.000 3.313 295 S CA 1.492 59.519 58.200 -0.288 0.000 3.865 295 S CB -1.159 61.986 63.200 -0.091 0.000 1.066 295 S HN 0.586 nan 8.310 nan 0.000 1.615 296 C N 1.008 120.424 119.300 0.193 0.000 2.396 296 C HA -0.063 4.390 4.460 -0.012 0.000 0.288 296 C C 2.536 177.633 174.990 0.180 0.000 1.253 296 C CA 0.994 60.137 59.018 0.208 0.000 1.834 296 C CB -2.336 25.475 27.740 0.118 0.000 2.035 296 C HN 0.945 nan 8.230 nan 0.000 0.514 297 G N -0.188 108.660 108.800 0.081 0.000 2.920 297 G HA2 0.125 4.078 3.960 -0.012 0.000 0.208 297 G HA3 0.125 4.078 3.960 -0.012 0.000 0.208 297 G C 1.391 176.295 174.900 0.007 0.000 1.159 297 G CA 0.609 45.753 45.100 0.073 0.000 0.784 297 G HN 0.460 nan 8.290 nan 0.000 0.535 298 V N 0.277 120.163 119.914 -0.046 0.000 2.490 298 V HA -0.177 3.936 4.120 -0.012 0.000 0.250 298 V C 2.422 178.469 176.094 -0.079 0.000 1.061 298 V CA 1.922 64.172 62.300 -0.083 0.000 1.064 298 V CB -0.286 31.457 31.823 -0.134 0.000 0.670 298 V HN 0.590 nan 8.190 nan 0.000 0.461 299 C N -3.006 116.225 119.300 -0.115 0.000 3.449 299 C HA 0.300 4.753 4.460 -0.012 0.000 0.404 299 C C 1.112 175.975 174.990 -0.211 0.000 1.383 299 C CA -0.635 58.275 59.018 -0.182 0.000 1.936 299 C CB -0.588 26.966 27.740 -0.310 0.000 2.738 299 C HN 0.454 nan 8.230 nan 0.000 0.663 300 H N 4.002 123.048 119.070 -0.041 0.000 3.014 300 H HA 0.214 4.763 4.556 -0.012 0.000 0.266 300 H C -0.109 175.260 175.328 0.069 0.000 1.455 300 H CA 0.668 56.719 56.048 0.004 0.000 1.402 300 H CB -0.356 29.430 29.762 0.040 0.000 1.626 300 H HN 0.740 nan 8.280 nan 0.000 0.520 301 N N -0.080 118.718 118.700 0.164 0.000 2.550 301 N HA 0.102 4.835 4.740 -0.012 0.000 0.277 301 N C 1.156 176.737 175.510 0.119 0.000 1.595 301 N CA 0.102 53.228 53.050 0.127 0.000 0.888 301 N CB 0.389 38.916 38.487 0.066 0.000 1.424 301 N HN 0.449 nan 8.380 nan 0.000 0.501 302 G N -0.171 108.735 108.800 0.177 0.000 2.746 302 G HA2 -0.526 3.427 3.960 -0.012 0.000 0.236 302 G HA3 -0.526 3.427 3.960 -0.012 0.000 0.236 302 G C 1.415 176.378 174.900 0.105 0.000 1.172 302 G CA 1.663 46.853 45.100 0.151 0.000 0.736 302 G HN 0.894 nan 8.290 nan 0.000 0.519 303 K N -0.179 120.264 120.400 0.072 0.000 2.007 303 K HA 0.116 4.429 4.320 -0.012 0.000 0.206 303 K C 2.109 178.734 176.600 0.043 0.000 1.047 303 K CA 2.224 58.541 56.287 0.050 0.000 0.937 303 K CB -0.750 31.771 32.500 0.035 0.000 0.718 303 K HN 0.512 nan 8.250 nan 0.000 0.438 304 D N -0.374 120.043 120.400 0.029 0.000 2.196 304 D HA 0.189 4.822 4.640 -0.012 0.000 0.228 304 D C 2.170 178.462 176.300 -0.014 0.000 1.028 304 D CA 1.537 55.541 54.000 0.008 0.000 0.924 304 D CB -0.747 40.042 40.800 -0.018 0.000 1.025 304 D HN 0.397 nan 8.370 nan 0.000 0.438 305 A N -0.222 122.539 122.820 -0.099 0.000 1.991 305 A HA 0.389 4.702 4.320 -0.012 0.000 0.217 305 A C 0.148 177.736 177.584 0.007 0.000 1.487 305 A CA 1.051 52.956 52.037 -0.220 0.000 0.603 305 A CB -0.353 18.228 19.000 -0.698 0.000 1.112 305 A HN 0.379 nan 8.150 nan 0.000 0.492 306 F N -3.182 116.892 119.950 0.206 0.000 2.744 306 F HA 0.635 5.155 4.527 -0.012 0.000 0.311 306 F C -0.644 175.276 175.800 0.201 0.000 1.144 306 F CA -1.351 56.757 58.000 0.179 0.000 0.938 306 F CB 0.533 39.625 39.000 0.153 0.000 1.292 306 F HN 0.108 nan 8.300 nan 0.000 0.444 307 S N 0.748 116.713 115.700 0.442 0.000 2.565 307 S HA 0.460 4.923 4.470 -0.012 0.000 0.276 307 S C 1.273 175.998 174.600 0.207 0.000 1.326 307 S CA -0.137 58.227 58.200 0.273 0.000 1.045 307 S CB 1.023 64.301 63.200 0.130 0.000 0.918 307 S HN 1.251 nan 8.310 nan 0.000 0.505 308 V N 4.243 124.258 119.914 0.169 0.000 2.332 308 V HA -0.086 4.027 4.120 -0.012 0.000 0.248 308 V C 2.428 178.535 176.094 0.022 0.000 1.055 308 V CA 1.913 64.266 62.300 0.087 0.000 1.038 308 V CB -2.131 29.733 31.823 0.068 0.000 0.651 308 V HN 0.952 nan 8.190 nan 0.000 0.450 309 A N 1.099 123.931 122.820 0.021 0.000 1.912 309 A HA -0.306 4.006 4.320 -0.012 0.000 0.217 309 A C 1.588 179.147 177.584 -0.041 0.000 1.309 309 A CA 2.529 54.561 52.037 -0.009 0.000 0.726 309 A CB -1.154 17.846 19.000 0.001 0.000 0.840 309 A HN 0.683 nan 8.150 nan 0.000 0.473 310 D N -0.717 119.650 120.400 -0.055 0.000 2.274 310 D HA 0.049 4.682 4.640 -0.012 0.000 0.256 310 D C -0.079 176.124 176.300 -0.162 0.000 1.274 310 D CA 0.636 54.580 54.000 -0.094 0.000 0.998 310 D CB -0.106 40.640 40.800 -0.090 0.000 1.139 310 D HN 0.450 nan 8.370 nan 0.000 0.540 311 D N -0.615 119.668 120.400 -0.195 0.000 2.739 311 D HA -0.216 4.417 4.640 -0.012 0.000 0.230 311 D C 1.356 177.539 176.300 -0.194 0.000 1.167 311 D CA 0.162 54.009 54.000 -0.255 0.000 0.640 311 D CB -1.546 38.953 40.800 -0.501 0.000 1.045 311 D HN 0.294 nan 8.370 nan 0.000 0.421 312 C N -0.214 119.019 119.300 -0.112 0.000 2.401 312 C HA -0.151 4.302 4.460 -0.012 0.000 0.286 312 C C 2.779 177.780 174.990 0.018 0.000 1.332 312 C CA 0.660 59.657 59.018 -0.036 0.000 1.795 312 C CB -0.933 26.747 27.740 -0.099 0.000 1.922 312 C HN 0.480 nan 8.230 nan 0.000 0.520 313 V N 0.519 120.410 119.914 -0.038 0.000 2.548 313 V HA -0.171 3.942 4.120 -0.012 0.000 0.249 313 V C 2.376 178.463 176.094 -0.011 0.000 1.055 313 V CA 1.524 63.813 62.300 -0.019 0.000 1.065 313 V CB -0.597 31.203 31.823 -0.038 0.000 0.681 313 V HN 0.548 nan 8.190 nan 0.000 0.462 314 K N 0.291 120.670 120.400 -0.034 0.000 2.074 314 K HA -0.196 4.117 4.320 -0.012 0.000 0.209 314 K C 1.917 178.544 176.600 0.044 0.000 1.048 314 K CA 2.044 58.338 56.287 0.011 0.000 0.926 314 K CB -0.352 32.147 32.500 -0.002 0.000 0.713 314 K HN 0.603 nan 8.250 nan 0.000 0.444 315 C N -0.442 118.861 119.300 0.006 0.000 2.906 315 C HA 0.266 4.719 4.460 -0.012 0.000 0.274 315 C C 0.720 175.533 174.990 -0.295 0.000 1.257 315 C CA -0.823 58.148 59.018 -0.079 0.000 1.695 315 C CB -1.024 26.641 27.740 -0.124 0.000 1.958 315 C HN 0.268 nan 8.230 nan 0.000 0.619 316 H N 1.315 120.299 119.070 -0.143 0.000 2.771 316 H HA 0.373 4.922 4.556 -0.012 0.000 0.367 316 H C -0.896 174.271 175.328 -0.267 0.000 1.172 316 H CA -0.114 55.807 56.048 -0.211 0.000 1.186 316 H CB 1.443 31.121 29.762 -0.139 0.000 1.790 316 H HN 0.142 nan 8.280 nan 0.000 0.556 317 N N 2.533 121.142 118.700 -0.152 0.000 2.623 317 N HA 0.211 4.944 4.740 -0.012 0.000 0.256 317 N C -1.141 174.332 175.510 -0.061 0.000 1.045 317 N CA -0.137 52.817 53.050 -0.161 0.000 0.863 317 N CB 0.726 39.037 38.487 -0.292 0.000 1.182 317 N HN 0.534 nan 8.380 nan 0.000 0.523 318 M N 0.000 119.575 119.600 -0.041 0.000 2.572 318 M HA 0.000 4.473 4.480 -0.012 0.000 0.227 318 M CA 0.000 55.278 55.300 -0.037 0.000 0.988 318 M CB 0.000 32.563 32.600 -0.062 0.000 1.302 318 M HN 0.000 nan 8.290 nan 0.000 0.411