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 2v6q_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAYSTREILL ALCIRDSRVH GNGTLHPVLE LAARETPLRL SPEDTVVLRY DATA SEQUENCE HVLLEEIIER NSETFTETWN RFITHTEHVD LDFNSVFLEI FHRGDPSLGR DATA SEQUENCE ALAWMAWCMH ACRTLCCNQS TPYYVVDLSV RGMLEASEGL DGWIHQQGGW DATA SEQUENCE STLIED 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.027 176.300 -0.456 0.000 1.140 1 M CA 0.000 54.954 55.300 -0.576 0.000 0.988 1 M CB 0.000 32.496 32.600 -0.173 0.000 1.302 2 A N 1.509 124.194 122.820 -0.224 0.000 2.237 2 A HA -0.141 4.180 4.320 0.002 0.000 0.281 2 A C -1.752 175.768 177.584 -0.107 0.000 1.414 2 A CA 0.807 52.803 52.037 -0.068 0.000 0.733 2 A CB -2.509 16.482 19.000 -0.016 0.000 1.168 2 A HN 0.535 nan 8.150 nan 0.000 0.347 3 Y N 0.734 121.140 120.300 0.177 0.000 2.361 3 Y HA 0.573 5.128 4.550 0.007 0.000 0.332 3 Y C 1.207 177.251 175.900 0.239 0.000 1.101 3 Y CA -0.458 57.739 58.100 0.161 0.000 1.137 3 Y CB 1.432 39.968 38.460 0.128 0.000 1.207 3 Y HN 0.871 nan 8.280 nan 0.000 0.463 4 S N -0.279 115.624 115.700 0.338 0.000 2.593 4 S HA 0.057 4.528 4.470 0.002 0.000 0.269 4 S C 0.987 175.752 174.600 0.274 0.000 1.334 4 S CA -0.210 58.161 58.200 0.286 0.000 1.015 4 S CB 0.965 64.265 63.200 0.167 0.000 0.912 4 S HN 0.743 nan 8.310 nan 0.000 0.541 5 T N 1.632 116.414 114.554 0.381 0.000 2.699 5 T HA -0.176 4.175 4.350 0.002 0.000 0.268 5 T C 1.899 176.592 174.700 -0.012 0.000 1.036 5 T CA 1.656 63.884 62.100 0.214 0.000 1.147 5 T CB -0.409 68.717 68.868 0.430 0.000 0.862 5 T HN 0.646 nan 8.240 nan 0.000 0.446 6 R N 0.830 121.353 120.500 0.039 0.000 2.115 6 R HA -0.192 4.149 4.340 0.002 0.000 0.239 6 R C 2.476 178.731 176.300 -0.075 0.000 1.133 6 R CA 2.124 58.213 56.100 -0.017 0.000 0.935 6 R CB -0.247 30.057 30.300 0.006 0.000 0.853 6 R HN 0.539 nan 8.270 nan 0.000 0.433 7 E N -0.187 119.980 120.200 -0.056 0.000 2.077 7 E HA -0.213 4.138 4.350 0.002 0.000 0.193 7 E C 1.997 178.472 176.600 -0.207 0.000 0.989 7 E CA 1.300 57.636 56.400 -0.106 0.000 0.800 7 E CB -0.143 29.519 29.700 -0.062 0.000 0.746 7 E HN 0.298 nan 8.360 nan 0.000 0.452 8 I N 0.893 121.295 120.570 -0.279 0.000 2.252 8 I HA -0.227 3.944 4.170 0.002 0.000 0.245 8 I C 2.093 177.984 176.117 -0.378 0.000 1.102 8 I CA 0.970 62.013 61.300 -0.428 0.000 1.385 8 I CB -0.003 37.553 38.000 -0.740 0.000 1.064 8 I HN 0.118 nan 8.210 nan 0.000 0.414 9 L N -0.391 120.628 121.223 -0.339 0.000 2.042 9 L HA -0.216 4.125 4.340 0.002 0.000 0.210 9 L C 2.409 179.153 176.870 -0.209 0.000 1.076 9 L CA 1.630 56.313 54.840 -0.262 0.000 0.749 9 L CB -0.365 41.573 42.059 -0.201 0.000 0.893 9 L HN 0.361 nan 8.230 nan 0.000 0.432 10 L N -0.276 120.838 121.223 -0.182 0.000 2.156 10 L HA -0.066 4.275 4.340 0.002 0.000 0.208 10 L C 2.515 179.294 176.870 -0.152 0.000 1.095 10 L CA 1.808 56.555 54.840 -0.155 0.000 0.770 10 L CB -0.571 41.412 42.059 -0.126 0.000 0.914 10 L HN 0.179 nan 8.230 nan 0.000 0.439 11 A N -0.632 122.085 122.820 -0.173 0.000 1.930 11 A HA -0.114 4.207 4.320 0.002 0.000 0.217 11 A C 2.220 179.720 177.584 -0.140 0.000 1.175 11 A CA 1.649 53.589 52.037 -0.161 0.000 0.627 11 A CB -0.761 18.120 19.000 -0.197 0.000 0.815 11 A HN 0.462 nan 8.150 nan 0.000 0.443 12 L N -0.817 120.323 121.223 -0.138 0.000 2.046 12 L HA -0.263 4.078 4.340 0.002 0.000 0.208 12 L C 2.662 179.487 176.870 -0.075 0.000 1.077 12 L CA 1.368 56.166 54.840 -0.070 0.000 0.747 12 L CB -0.635 41.387 42.059 -0.061 0.000 0.896 12 L HN 0.486 nan 8.230 nan 0.000 0.432 13 C N -0.469 118.757 119.300 -0.123 0.000 2.457 13 C HA -0.065 4.396 4.460 0.002 0.000 0.278 13 C C 2.701 177.615 174.990 -0.126 0.000 1.309 13 C CA 0.127 59.061 59.018 -0.141 0.000 1.735 13 C CB -0.499 27.133 27.740 -0.180 0.000 1.992 13 C HN 0.407 nan 8.230 nan 0.000 0.493 14 I N 1.023 121.522 120.570 -0.118 0.000 2.133 14 I HA -0.203 3.968 4.170 0.002 0.000 0.238 14 I C 2.801 178.853 176.117 -0.108 0.000 1.074 14 I CA 1.634 62.874 61.300 -0.100 0.000 1.342 14 I CB -0.538 37.407 38.000 -0.092 0.000 1.053 14 I HN 0.229 nan 8.210 nan 0.000 0.404 15 R N 1.432 121.849 120.500 -0.138 0.000 2.134 15 R HA -0.296 4.045 4.340 0.002 0.000 0.248 15 R C 1.834 177.991 176.300 -0.239 0.000 1.143 15 R CA 2.541 58.521 56.100 -0.200 0.000 0.957 15 R CB -0.792 29.352 30.300 -0.261 0.000 0.867 15 R HN 0.340 nan 8.270 nan 0.000 0.441 16 D N -0.801 119.474 120.400 -0.208 0.000 2.097 16 D HA -0.092 4.549 4.640 0.002 0.000 0.195 16 D C 1.735 178.040 176.300 0.009 0.000 0.989 16 D CA 1.871 55.828 54.000 -0.072 0.000 0.827 16 D CB -0.140 40.657 40.800 -0.004 0.000 0.966 16 D HN 0.305 nan 8.370 nan 0.000 0.456 17 S N -0.123 115.546 115.700 -0.052 0.000 2.368 17 S HA -0.134 4.337 4.470 0.002 0.000 0.225 17 S C 1.943 176.556 174.600 0.021 0.000 1.030 17 S CA 0.651 58.839 58.200 -0.019 0.000 0.999 17 S CB -0.157 63.017 63.200 -0.043 0.000 0.844 17 S HN 0.243 nan 8.310 nan 0.000 0.459 18 R N 0.861 121.352 120.500 -0.015 0.000 2.096 18 R HA -0.029 4.312 4.340 0.002 0.000 0.240 18 R C 2.064 178.361 176.300 -0.006 0.000 1.139 18 R CA 0.968 57.056 56.100 -0.021 0.000 0.952 18 R CB -1.313 28.956 30.300 -0.052 0.000 0.854 18 R HN 0.329 nan 8.270 nan 0.000 0.436 19 V N 0.476 120.398 119.914 0.014 0.000 3.444 19 V HA -0.113 4.008 4.120 0.002 0.000 0.271 19 V C -0.081 175.971 176.094 -0.070 0.000 1.188 19 V CA 0.906 63.205 62.300 -0.002 0.000 1.168 19 V CB -0.787 31.046 31.823 0.016 0.000 0.810 19 V HN 0.244 nan 8.190 nan 0.000 0.500 20 H N -1.018 118.035 119.070 -0.029 0.000 2.637 20 H HA 0.566 5.123 4.556 0.002 0.000 0.363 20 H C 0.858 176.173 175.328 -0.021 0.000 1.131 20 H CA -0.276 55.761 56.048 -0.020 0.000 1.183 20 H CB 1.501 31.250 29.762 -0.023 0.000 1.637 20 H HN 0.132 nan 8.280 nan 0.000 0.531 21 G N 2.545 111.375 108.800 0.050 0.000 2.089 21 G HA2 -0.386 3.575 3.960 0.002 0.000 0.250 21 G HA3 -0.386 3.575 3.960 0.002 0.000 0.250 21 G C 0.031 174.942 174.900 0.019 0.000 0.772 21 G CA 1.234 46.351 45.100 0.028 0.000 1.141 21 G HN 1.032 nan 8.290 nan 0.000 0.356 22 N N -2.069 116.632 118.700 0.001 0.000 2.948 22 N HA -0.159 4.582 4.740 0.002 0.000 0.239 22 N C 1.909 177.419 175.510 -0.001 0.000 0.954 22 N CA 2.448 55.496 53.050 -0.002 0.000 0.941 22 N CB -1.316 37.171 38.487 -0.001 0.000 1.101 22 N HN 2.040 nan 8.380 nan 0.000 0.579 23 G N -1.746 107.058 108.800 0.007 0.000 2.186 23 G HA2 -0.381 3.580 3.960 0.002 0.000 0.266 23 G HA3 -0.381 3.580 3.960 0.002 0.000 0.266 23 G C 0.376 175.274 174.900 -0.004 0.000 0.982 23 G CA 1.172 46.273 45.100 0.002 0.000 0.670 23 G HN 0.542 nan 8.290 nan 0.000 0.533 24 T N 0.490 115.043 114.554 -0.001 0.000 2.898 24 T HA 0.499 4.850 4.350 0.002 0.000 0.301 24 T C 0.282 174.982 174.700 -0.001 0.000 1.049 24 T CA -0.103 61.993 62.100 -0.006 0.000 1.095 24 T CB 1.273 70.135 68.868 -0.009 0.000 0.976 24 T HN 0.155 nan 8.240 nan 0.000 0.539 25 L N 2.192 123.412 121.223 -0.005 0.000 2.307 25 L HA 0.331 4.672 4.340 0.002 0.000 0.282 25 L C 0.203 177.089 176.870 0.027 0.000 1.051 25 L CA -0.401 54.444 54.840 0.008 0.000 0.804 25 L CB 0.825 42.881 42.059 -0.004 0.000 1.197 25 L HN 0.666 nan 8.230 nan 0.000 0.431 26 H N 5.277 124.327 119.070 -0.034 0.000 2.764 26 H HA 0.117 4.674 4.556 0.002 0.000 0.341 26 H C -1.585 173.744 175.328 0.001 0.000 1.072 26 H CA -0.681 55.356 56.048 -0.018 0.000 1.444 26 H CB 1.069 30.800 29.762 -0.050 0.000 1.458 26 H HN 0.463 nan 8.280 nan 0.000 0.572 27 P HA -0.322 nan 4.420 nan 0.000 0.222 27 P C 1.561 178.982 177.300 0.202 0.000 1.155 27 P CA 2.045 65.184 63.100 0.064 0.000 0.890 27 P CB -0.071 31.683 31.700 0.089 0.000 0.790 28 V N -2.756 117.379 119.914 0.367 0.000 2.667 28 V HA -0.146 3.975 4.120 0.002 0.000 0.252 28 V C 1.998 178.115 176.094 0.037 0.000 1.065 28 V CA 1.509 63.881 62.300 0.120 0.000 1.083 28 V CB -1.358 30.399 31.823 -0.109 0.000 0.692 28 V HN 0.016 nan 8.190 nan 0.000 0.468 29 L N -0.153 121.099 121.223 0.050 0.000 2.179 29 L HA 0.024 4.365 4.340 0.002 0.000 0.208 29 L C 2.933 179.800 176.870 -0.005 0.000 1.096 29 L CA 1.250 56.083 54.840 -0.011 0.000 0.779 29 L CB -0.575 41.469 42.059 -0.025 0.000 0.922 29 L HN 0.308 nan 8.230 nan 0.000 0.443 30 E N 0.167 120.379 120.200 0.020 0.000 2.051 30 E HA -0.239 4.112 4.350 0.002 0.000 0.192 30 E C 2.122 178.731 176.600 0.014 0.000 0.991 30 E CA 1.116 57.523 56.400 0.012 0.000 0.799 30 E CB -0.390 29.321 29.700 0.019 0.000 0.748 30 E HN 0.256 nan 8.360 nan 0.000 0.449 31 L N 1.389 122.632 121.223 0.033 0.000 1.989 31 L HA -0.104 4.238 4.340 0.002 0.000 0.211 31 L C 2.288 179.163 176.870 0.008 0.000 1.071 31 L CA 2.333 57.193 54.840 0.032 0.000 0.749 31 L CB -1.179 40.918 42.059 0.063 0.000 0.890 31 L HN 0.047 nan 8.230 nan 0.000 0.431 32 A N -0.377 122.438 122.820 -0.009 0.000 1.908 32 A HA -0.139 4.182 4.320 0.002 0.000 0.218 32 A C 2.467 180.034 177.584 -0.029 0.000 1.181 32 A CA 2.161 54.181 52.037 -0.029 0.000 0.627 32 A CB -1.259 17.705 19.000 -0.059 0.000 0.818 32 A HN 0.644 nan 8.150 nan 0.000 0.445 33 A N -0.519 122.284 122.820 -0.029 0.000 1.940 33 A HA -0.193 4.128 4.320 0.002 0.000 0.219 33 A C 2.261 179.835 177.584 -0.017 0.000 1.176 33 A CA 1.830 53.849 52.037 -0.030 0.000 0.631 33 A CB -0.480 18.501 19.000 -0.031 0.000 0.814 33 A HN 0.570 nan 8.150 nan 0.000 0.446 34 R N -0.787 119.709 120.500 -0.007 0.000 2.066 34 R HA -0.111 4.230 4.340 0.002 0.000 0.232 34 R C 1.961 178.262 176.300 0.001 0.000 1.131 34 R CA 1.545 57.645 56.100 -0.000 0.000 0.955 34 R CB -0.119 30.185 30.300 0.006 0.000 0.851 34 R HN 0.458 nan 8.270 nan 0.000 0.432 35 E N -0.048 120.153 120.200 0.001 0.000 2.086 35 E HA -0.013 4.338 4.350 0.002 0.000 0.190 35 E C 0.307 176.907 176.600 -0.001 0.000 0.975 35 E CA 0.721 57.122 56.400 0.003 0.000 0.813 35 E CB -0.175 29.528 29.700 0.005 0.000 0.768 35 E HN 0.164 nan 8.360 nan 0.000 0.457 36 T N 5.061 119.610 114.554 -0.009 0.000 2.769 36 T HA 0.096 4.447 4.350 0.002 0.000 0.293 36 T C -2.372 172.325 174.700 -0.004 0.000 0.931 36 T CA -1.024 61.071 62.100 -0.009 0.000 1.139 36 T CB 0.988 69.842 68.868 -0.024 0.000 0.881 36 T HN -0.007 nan 8.240 nan 0.000 0.532 37 P HA 0.060 nan 4.420 nan 0.000 0.259 37 P C 0.117 177.421 177.300 0.008 0.000 1.635 37 P CA -0.283 62.823 63.100 0.009 0.000 1.199 37 P CB -0.040 31.671 31.700 0.018 0.000 1.850 38 L N 3.101 124.318 121.223 -0.009 0.000 2.742 38 L HA -0.039 4.302 4.340 0.002 0.000 0.275 38 L C 1.662 178.520 176.870 -0.021 0.000 1.141 38 L CA 0.412 55.235 54.840 -0.028 0.000 0.987 38 L CB 0.141 42.171 42.059 -0.048 0.000 1.319 38 L HN 0.259 nan 8.230 nan 0.000 0.478 39 R N 4.569 125.067 120.500 -0.003 0.000 2.265 39 R HA 0.100 4.441 4.340 0.002 0.000 0.194 39 R C 0.300 176.586 176.300 -0.025 0.000 0.931 39 R CA 0.176 56.294 56.100 0.030 0.000 1.032 39 R CB -0.270 30.099 30.300 0.114 0.000 0.980 39 R HN 0.547 nan 8.270 nan 0.000 0.497 40 L N 1.107 122.224 121.223 -0.176 0.000 2.326 40 L HA 0.463 4.804 4.340 0.002 0.000 0.278 40 L C 0.369 177.119 176.870 -0.200 0.000 1.092 40 L CA -0.626 54.002 54.840 -0.353 0.000 0.810 40 L CB 1.699 43.346 42.059 -0.688 0.000 1.153 40 L HN 0.178 nan 8.230 nan 0.000 0.439 41 S N 5.994 121.605 115.700 -0.149 0.000 2.548 41 S HA 0.376 4.847 4.470 0.002 0.000 0.277 41 S C -1.537 172.997 174.600 -0.110 0.000 1.315 41 S CA -0.984 57.158 58.200 -0.097 0.000 1.050 41 S CB 0.696 63.863 63.200 -0.054 0.000 0.918 41 S HN 0.684 nan 8.310 nan 0.000 0.497 42 P HA 0.064 nan 4.420 nan 0.000 0.233 42 P C 0.109 177.359 177.300 -0.084 0.000 1.167 42 P CA 0.707 63.747 63.100 -0.101 0.000 0.770 42 P CB 0.146 31.787 31.700 -0.099 0.000 0.837 43 E N -0.498 119.665 120.200 -0.062 0.000 2.501 43 E HA 0.060 4.412 4.350 0.002 0.000 0.201 43 E C 0.494 177.080 176.600 -0.022 0.000 1.016 43 E CA -0.219 56.155 56.400 -0.044 0.000 0.920 43 E CB -0.318 29.359 29.700 -0.039 0.000 1.023 43 E HN 0.216 nan 8.360 nan 0.000 0.474 44 D N -0.305 120.080 120.400 -0.025 0.000 2.382 44 D HA -0.040 4.601 4.640 0.002 0.000 0.240 44 D C 0.884 177.200 176.300 0.027 0.000 1.146 44 D CA 0.480 54.480 54.000 -0.000 0.000 0.897 44 D CB 1.543 42.331 40.800 -0.020 0.000 1.197 44 D HN -0.058 nan 8.370 nan 0.000 0.432 45 T N 2.146 116.731 114.554 0.052 0.000 2.821 45 T HA -0.092 4.259 4.350 0.002 0.000 0.267 45 T C 1.943 176.701 174.700 0.097 0.000 1.046 45 T CA 0.939 63.077 62.100 0.064 0.000 1.139 45 T CB 0.008 68.912 68.868 0.060 0.000 0.871 45 T HN 0.329 nan 8.240 nan 0.000 0.454 46 V N 1.179 121.177 119.914 0.139 0.000 2.332 46 V HA -0.154 3.967 4.120 0.002 0.000 0.248 46 V C 2.607 178.870 176.094 0.283 0.000 1.055 46 V CA 1.510 63.955 62.300 0.242 0.000 1.038 46 V CB -0.792 31.206 31.823 0.293 0.000 0.651 46 V HN 0.334 nan 8.190 nan 0.000 0.450 47 V N -0.288 119.709 119.914 0.138 0.000 2.307 47 V HA -0.232 3.889 4.120 0.002 0.000 0.245 47 V C 2.332 178.508 176.094 0.137 0.000 1.045 47 V CA 1.912 64.267 62.300 0.093 0.000 1.024 47 V CB -0.576 31.232 31.823 -0.025 0.000 0.651 47 V HN 0.427 nan 8.190 nan 0.000 0.449 48 L N -0.632 120.646 121.223 0.092 0.000 2.083 48 L HA -0.190 4.151 4.340 0.002 0.000 0.209 48 L C 2.811 179.754 176.870 0.123 0.000 1.083 48 L CA 1.682 56.576 54.840 0.091 0.000 0.752 48 L CB -0.543 41.546 42.059 0.049 0.000 0.899 48 L HN 0.270 nan 8.230 nan 0.000 0.433 49 R N -1.220 119.340 120.500 0.100 0.000 2.057 49 R HA -0.141 4.200 4.340 0.002 0.000 0.229 49 R C 2.309 178.625 176.300 0.026 0.000 1.136 49 R CA 1.452 57.574 56.100 0.037 0.000 0.952 49 R CB -0.466 29.824 30.300 -0.016 0.000 0.848 49 R HN 0.205 nan 8.270 nan 0.000 0.430 50 Y N 0.034 120.385 120.300 0.085 0.000 2.165 50 Y HA -0.303 4.247 4.550 0.000 0.000 0.286 50 Y C 2.590 178.531 175.900 0.069 0.000 1.155 50 Y CA 1.765 59.911 58.100 0.077 0.000 1.164 50 Y CB -0.420 38.069 38.460 0.049 0.000 0.978 50 Y HN 0.278 nan 8.280 nan 0.000 0.513 51 H N -0.395 118.766 119.070 0.153 0.000 2.394 51 H HA -0.203 4.354 4.556 0.002 0.000 0.297 51 H C 2.075 177.442 175.328 0.065 0.000 1.113 51 H CA 2.107 58.203 56.048 0.080 0.000 1.277 51 H CB -0.084 29.706 29.762 0.047 0.000 1.370 51 H HN 0.228 nan 8.280 nan 0.000 0.506 52 V N 1.256 121.202 119.914 0.053 0.000 2.270 52 V HA -0.271 3.850 4.120 0.002 0.000 0.245 52 V C 3.011 179.081 176.094 -0.039 0.000 1.043 52 V CA 1.628 63.923 62.300 -0.009 0.000 1.014 52 V CB -0.718 31.115 31.823 0.016 0.000 0.645 52 V HN 0.324 nan 8.190 nan 0.000 0.447 53 L N -0.419 120.800 121.223 -0.007 0.000 2.042 53 L HA -0.210 4.131 4.340 0.002 0.000 0.210 53 L C 2.461 179.342 176.870 0.019 0.000 1.076 53 L CA 1.629 56.475 54.840 0.010 0.000 0.749 53 L CB -0.682 41.397 42.059 0.033 0.000 0.893 53 L HN 0.316 nan 8.230 nan 0.000 0.432 54 L N -0.645 120.594 121.223 0.027 0.000 2.056 54 L HA -0.175 4.166 4.340 0.002 0.000 0.207 54 L C 2.603 179.433 176.870 -0.066 0.000 1.078 54 L CA 1.045 55.899 54.840 0.023 0.000 0.749 54 L CB -0.634 41.447 42.059 0.038 0.000 0.901 54 L HN 0.234 nan 8.230 nan 0.000 0.433 55 E N 1.037 121.132 120.200 -0.175 0.000 2.118 55 E HA -0.235 4.116 4.350 0.002 0.000 0.195 55 E C 1.919 178.452 176.600 -0.112 0.000 0.992 55 E CA 1.477 57.770 56.400 -0.178 0.000 0.804 55 E CB 0.015 29.564 29.700 -0.252 0.000 0.741 55 E HN 0.436 nan 8.360 nan 0.000 0.458 56 E N -0.103 120.044 120.200 -0.088 0.000 2.031 56 E HA -0.170 4.181 4.350 0.002 0.000 0.193 56 E C 2.233 178.767 176.600 -0.109 0.000 0.994 56 E CA 1.490 57.844 56.400 -0.076 0.000 0.800 56 E CB -0.242 29.430 29.700 -0.047 0.000 0.752 56 E HN 0.337 nan 8.360 nan 0.000 0.447 57 I N 1.133 121.643 120.570 -0.101 0.000 2.194 57 I HA -0.318 3.853 4.170 0.002 0.000 0.246 57 I C 2.300 178.174 176.117 -0.404 0.000 1.093 57 I CA 1.198 62.403 61.300 -0.157 0.000 1.355 57 I CB -0.286 37.701 38.000 -0.022 0.000 1.046 57 I HN 0.149 nan 8.210 nan 0.000 0.413 58 I N 0.175 120.508 120.570 -0.394 0.000 2.286 58 I HA -0.262 3.909 4.170 0.002 0.000 0.248 58 I C 2.370 178.257 176.117 -0.384 0.000 1.115 58 I CA 1.459 62.430 61.300 -0.549 0.000 1.392 58 I CB -0.477 37.422 38.000 -0.168 0.000 1.065 58 I HN 0.314 nan 8.210 nan 0.000 0.418 59 E N 0.800 120.866 120.200 -0.223 0.000 2.033 59 E HA -0.118 4.233 4.350 0.002 0.000 0.189 59 E C 2.273 178.782 176.600 -0.151 0.000 0.979 59 E CA 0.559 56.873 56.400 -0.142 0.000 0.802 59 E CB -0.105 29.546 29.700 -0.082 0.000 0.763 59 E HN 0.352 nan 8.360 nan 0.000 0.449 60 R N 0.649 121.058 120.500 -0.152 0.000 2.204 60 R HA -0.163 4.178 4.340 0.002 0.000 0.253 60 R C 0.484 176.693 176.300 -0.151 0.000 1.172 60 R CA 1.525 57.549 56.100 -0.127 0.000 0.994 60 R CB -0.215 30.020 30.300 -0.109 0.000 0.874 60 R HN 0.175 nan 8.270 nan 0.000 0.462 61 N N -1.291 117.249 118.700 -0.266 0.000 2.365 61 N HA 0.019 4.760 4.740 0.002 0.000 0.257 61 N C 0.497 175.846 175.510 -0.269 0.000 1.287 61 N CA -0.060 52.831 53.050 -0.266 0.000 0.882 61 N CB 1.201 39.454 38.487 -0.389 0.000 1.250 61 N HN -0.057 nan 8.380 nan 0.000 0.507 62 S N 1.241 116.820 115.700 -0.202 0.000 2.381 62 S HA -0.325 4.146 4.470 0.002 0.000 0.230 62 S C 1.931 176.523 174.600 -0.014 0.000 1.052 62 S CA 2.105 60.236 58.200 -0.115 0.000 1.068 62 S CB -0.035 63.135 63.200 -0.050 0.000 0.918 62 S HN 0.479 nan 8.310 nan 0.000 0.448 63 E N 0.164 120.373 120.200 0.014 0.000 2.076 63 E HA -0.009 4.342 4.350 0.002 0.000 0.190 63 E C 2.071 178.734 176.600 0.105 0.000 0.979 63 E CA 1.837 58.273 56.400 0.060 0.000 0.807 63 E CB -0.949 28.777 29.700 0.043 0.000 0.761 63 E HN 0.556 nan 8.360 nan 0.000 0.454 64 T N 0.606 115.233 114.554 0.121 0.000 2.652 64 T HA -0.126 4.225 4.350 0.002 0.000 0.267 64 T C 1.343 176.235 174.700 0.320 0.000 1.039 64 T CA 1.526 63.742 62.100 0.193 0.000 1.153 64 T CB -0.539 68.446 68.868 0.194 0.000 0.863 64 T HN 0.111 nan 8.240 nan 0.000 0.428 65 F N 2.024 121.974 119.950 0.001 0.000 2.065 65 F HA -0.173 4.355 4.527 0.001 0.000 0.298 65 F C 2.852 178.619 175.800 -0.056 0.000 1.112 65 F CA 1.089 59.041 58.000 -0.080 0.000 1.212 65 F CB -1.693 37.023 39.000 -0.473 0.000 0.975 65 F HN 0.144 nan 8.300 nan 0.000 0.476 66 T N -0.661 113.985 114.554 0.154 0.000 2.635 66 T HA -0.239 4.112 4.350 0.002 0.000 0.267 66 T C 1.914 176.778 174.700 0.273 0.000 1.040 66 T CA 1.780 64.051 62.100 0.286 0.000 1.156 66 T CB -0.396 68.601 68.868 0.214 0.000 0.863 66 T HN 0.299 nan 8.240 nan 0.000 0.430 67 E N 0.325 120.644 120.200 0.197 0.000 2.031 67 E HA -0.161 4.190 4.350 0.002 0.000 0.193 67 E C 2.717 179.412 176.600 0.159 0.000 0.994 67 E CA 1.734 58.220 56.400 0.144 0.000 0.800 67 E CB -0.191 29.573 29.700 0.106 0.000 0.752 67 E HN 0.680 nan 8.360 nan 0.000 0.447 68 T N -0.862 113.826 114.554 0.224 0.000 2.720 68 T HA -0.217 4.134 4.350 0.002 0.000 0.268 68 T C 1.726 176.678 174.700 0.418 0.000 1.037 68 T CA 1.084 63.344 62.100 0.267 0.000 1.144 68 T CB -0.741 68.278 68.868 0.253 0.000 0.864 68 T HN 0.440 nan 8.240 nan 0.000 0.444 69 W N 2.709 124.187 121.300 0.296 0.000 2.354 69 W HA -0.198 4.464 4.660 0.003 0.000 0.315 69 W C 1.839 178.468 176.519 0.184 0.000 1.206 69 W CA 1.353 58.801 57.345 0.172 0.000 1.290 69 W CB -0.557 28.874 29.460 -0.049 0.000 1.152 69 W HN 0.220 nan 8.180 nan 0.000 0.489 70 N N 0.635 119.312 118.700 -0.037 0.000 2.091 70 N HA -0.223 4.518 4.740 0.002 0.000 0.193 70 N C 1.764 177.169 175.510 -0.176 0.000 1.021 70 N CA 1.913 54.875 53.050 -0.146 0.000 0.862 70 N CB -0.897 37.595 38.487 0.007 0.000 1.018 70 N HN 0.279 nan 8.380 nan 0.000 0.429 71 R N -0.284 120.146 120.500 -0.117 0.000 2.096 71 R HA -0.080 4.261 4.340 0.002 0.000 0.235 71 R C 2.106 178.230 176.300 -0.293 0.000 1.127 71 R CA 0.607 56.545 56.100 -0.270 0.000 0.968 71 R CB -0.723 29.430 30.300 -0.245 0.000 0.861 71 R HN 0.290 nan 8.270 nan 0.000 0.440 72 F N 1.290 121.053 119.950 -0.311 0.000 2.069 72 F HA -0.232 4.297 4.527 0.002 0.000 0.298 72 F C 2.196 177.756 175.800 -0.401 0.000 1.113 72 F CA 1.461 59.273 58.000 -0.313 0.000 1.214 72 F CB -0.220 38.611 39.000 -0.281 0.000 0.978 72 F HN -0.127 nan 8.300 nan 0.000 0.474 73 I N 0.330 120.610 120.570 -0.483 0.000 2.617 73 I HA -0.158 4.013 4.170 0.002 0.000 0.256 73 I C 2.369 178.338 176.117 -0.246 0.000 1.167 73 I CA 1.800 62.815 61.300 -0.475 0.000 1.469 73 I CB -0.722 36.879 38.000 -0.664 0.000 1.098 73 I HN 0.379 nan 8.210 nan 0.000 0.436 74 T N -3.896 110.573 114.554 -0.142 0.000 3.113 74 T HA -0.016 4.335 4.350 0.002 0.000 0.256 74 T C 1.538 176.305 174.700 0.111 0.000 1.131 74 T CA 1.063 63.179 62.100 0.026 0.000 1.074 74 T CB -0.514 68.418 68.868 0.107 0.000 0.944 74 T HN 0.495 nan 8.240 nan 0.000 0.516 75 H N -0.568 118.367 119.070 -0.226 0.000 3.241 75 H HA 0.259 4.816 4.556 0.002 0.000 0.260 75 H C 0.649 175.813 175.328 -0.275 0.000 1.084 75 H CA -0.234 55.688 56.048 -0.210 0.000 1.203 75 H CB 0.957 30.612 29.762 -0.179 0.000 1.524 75 H HN 0.289 nan 8.280 nan 0.000 0.521 76 T N 0.362 114.749 114.554 -0.278 0.000 2.913 76 T HA 0.033 4.384 4.350 0.002 0.000 0.297 76 T C 1.083 175.630 174.700 -0.255 0.000 1.029 76 T CA 0.107 61.992 62.100 -0.359 0.000 1.104 76 T CB 1.515 70.019 68.868 -0.606 0.000 0.964 76 T HN 0.361 nan 8.240 nan 0.000 0.532 77 E N 0.828 120.818 120.200 -0.350 0.000 2.372 77 E HA 0.092 4.443 4.350 0.002 0.000 0.201 77 E C -0.111 176.296 176.600 -0.323 0.000 0.938 77 E CA 0.017 56.189 56.400 -0.379 0.000 0.944 77 E CB 0.348 29.728 29.700 -0.533 0.000 0.937 77 E HN 0.769 nan 8.360 nan 0.000 0.495 78 H N -0.598 118.482 119.070 0.017 0.000 2.854 78 H HA 0.219 4.776 4.556 0.002 0.000 0.275 78 H C 0.793 176.186 175.328 0.109 0.000 1.198 78 H CA -0.486 55.603 56.048 0.068 0.000 1.489 78 H CB 0.861 30.661 29.762 0.062 0.000 1.519 78 H HN -0.176 nan 8.280 nan 0.000 0.503 79 V N 1.329 121.401 119.914 0.263 0.000 2.324 79 V HA -0.310 3.811 4.120 0.002 0.000 0.250 79 V C 2.099 178.533 176.094 0.567 0.000 1.060 79 V CA 2.154 64.674 62.300 0.367 0.000 1.042 79 V CB -0.261 31.817 31.823 0.425 0.000 0.650 79 V HN 0.678 nan 8.190 nan 0.000 0.450 80 D N 0.336 120.984 120.400 0.414 0.000 2.177 80 D HA -0.197 4.444 4.640 0.002 0.000 0.189 80 D C 2.023 178.536 176.300 0.355 0.000 1.002 80 D CA 1.897 56.099 54.000 0.338 0.000 0.845 80 D CB -0.280 40.648 40.800 0.214 0.000 0.960 80 D HN 0.398 nan 8.370 nan 0.000 0.447 81 L N 0.254 121.639 121.223 0.271 0.000 2.109 81 L HA -0.106 4.235 4.340 0.002 0.000 0.207 81 L C 2.009 179.047 176.870 0.280 0.000 1.086 81 L CA 0.824 55.773 54.840 0.181 0.000 0.760 81 L CB -0.370 41.668 42.059 -0.035 0.000 0.910 81 L HN -0.065 nan 8.230 nan 0.000 0.437 82 D N 0.187 120.805 120.400 0.364 0.000 2.178 82 D HA -0.163 4.479 4.640 0.002 0.000 0.201 82 D C 2.081 178.731 176.300 0.584 0.000 0.980 82 D CA 1.227 55.453 54.000 0.377 0.000 0.842 82 D CB -0.214 40.666 40.800 0.133 0.000 0.948 82 D HN 0.188 nan 8.370 nan 0.000 0.472 83 F N 0.993 121.324 119.950 0.635 0.000 2.161 83 F HA -0.184 4.344 4.527 0.002 0.000 0.300 83 F C 2.188 178.266 175.800 0.463 0.000 1.089 83 F CA 1.103 59.455 58.000 0.587 0.000 1.282 83 F CB -0.270 39.027 39.000 0.495 0.000 1.010 83 F HN -0.061 nan 8.300 nan 0.000 0.485 84 N N -0.548 118.448 118.700 0.493 0.000 2.331 84 N HA -0.131 4.610 4.740 0.002 0.000 0.180 84 N C 1.667 177.342 175.510 0.274 0.000 1.019 84 N CA 1.333 54.570 53.050 0.312 0.000 0.881 84 N CB -0.049 38.550 38.487 0.187 0.000 0.972 84 N HN 0.037 nan 8.380 nan 0.000 0.435 85 S N -0.662 115.193 115.700 0.260 0.000 2.357 85 S HA -0.087 4.384 4.470 0.002 0.000 0.221 85 S C 2.043 176.736 174.600 0.156 0.000 1.031 85 S CA 0.998 59.309 58.200 0.184 0.000 0.982 85 S CB -0.580 62.717 63.200 0.162 0.000 0.853 85 S HN 0.357 nan 8.310 nan 0.000 0.458 86 V N 1.610 121.636 119.914 0.186 0.000 2.427 86 V HA -0.122 3.999 4.120 0.002 0.000 0.248 86 V C 1.752 177.829 176.094 -0.027 0.000 1.051 86 V CA 1.657 63.990 62.300 0.055 0.000 1.048 86 V CB -0.720 31.086 31.823 -0.027 0.000 0.666 86 V HN 0.464 nan 8.190 nan 0.000 0.456 87 F N 0.607 120.474 119.950 -0.139 0.000 2.091 87 F HA -0.200 4.327 4.527 0.001 0.000 0.299 87 F C 1.972 177.713 175.800 -0.098 0.000 1.103 87 F CA 2.580 60.340 58.000 -0.400 0.000 1.228 87 F CB -0.177 38.554 39.000 -0.449 0.000 0.984 87 F HN 0.183 nan 8.300 nan 0.000 0.477 88 L N -0.065 121.297 121.223 0.231 0.000 2.056 88 L HA -0.173 4.168 4.340 0.002 0.000 0.207 88 L C 2.436 179.336 176.870 0.051 0.000 1.078 88 L CA 1.101 56.083 54.840 0.236 0.000 0.749 88 L CB -0.749 41.427 42.059 0.195 0.000 0.901 88 L HN 0.110 nan 8.230 nan 0.000 0.433 89 E N 0.258 120.439 120.200 -0.031 0.000 2.204 89 E HA -0.160 4.191 4.350 0.002 0.000 0.195 89 E C 2.184 178.649 176.600 -0.225 0.000 0.990 89 E CA 1.148 57.489 56.400 -0.097 0.000 0.821 89 E CB -0.050 29.600 29.700 -0.083 0.000 0.750 89 E HN 0.580 nan 8.360 nan 0.000 0.477 90 I N -0.630 119.714 120.570 -0.377 0.000 2.235 90 I HA -0.176 3.996 4.170 0.002 0.000 0.241 90 I C 1.920 177.571 176.117 -0.777 0.000 1.085 90 I CA 1.001 61.900 61.300 -0.667 0.000 1.378 90 I CB -0.211 37.191 38.000 -0.997 0.000 1.076 90 I HN -0.057 nan 8.210 nan 0.000 0.415 91 F N -0.547 119.073 119.950 -0.550 0.000 2.530 91 F HA 0.066 4.595 4.527 0.003 0.000 0.292 91 F C 1.607 177.041 175.800 -0.610 0.000 1.109 91 F CA 0.615 58.214 58.000 -0.669 0.000 1.450 91 F CB -0.080 38.321 39.000 -0.998 0.000 1.114 91 F HN 0.065 nan 8.300 nan 0.000 0.560 92 H N 0.800 119.834 119.070 -0.060 0.000 2.579 92 H HA 0.351 4.908 4.556 0.002 0.000 0.289 92 H C 0.159 175.450 175.328 -0.062 0.000 1.270 92 H CA 0.065 56.094 56.048 -0.031 0.000 1.060 92 H CB 0.054 29.824 29.762 0.013 0.000 1.554 92 H HN -0.001 nan 8.280 nan 0.000 0.515 93 R N 0.279 120.736 120.500 -0.071 0.000 2.711 93 R HA 0.222 4.563 4.340 0.002 0.000 0.350 93 R C 0.346 176.586 176.300 -0.100 0.000 1.146 93 R CA -0.213 55.840 56.100 -0.079 0.000 1.190 93 R CB 0.736 30.969 30.300 -0.111 0.000 1.312 93 R HN 0.597 nan 8.270 nan 0.000 0.635 94 G N 0.082 108.836 108.800 -0.078 0.000 2.337 94 G HA2 0.023 3.984 3.960 0.002 0.000 0.134 94 G HA3 0.023 3.984 3.960 0.002 0.000 0.134 94 G C 0.027 174.877 174.900 -0.084 0.000 1.052 94 G CA 0.328 45.387 45.100 -0.069 0.000 0.737 94 G HN 0.699 nan 8.290 nan 0.000 0.485 95 D N -1.571 118.775 120.400 -0.090 0.000 10.579 95 D HA 0.255 4.896 4.640 0.002 0.000 0.361 95 D C -2.130 174.027 176.300 -0.239 0.000 3.052 95 D CA 0.733 54.662 54.000 -0.118 0.000 2.480 95 D CB -1.729 39.064 40.800 -0.011 0.000 1.162 95 D HN 1.093 nan 8.370 nan 0.000 0.997 96 P HA 0.685 nan 4.420 nan 0.000 0.287 96 P C -0.674 176.272 177.300 -0.590 0.000 1.270 96 P CA 0.319 63.053 63.100 -0.610 0.000 0.844 96 P CB 1.710 32.652 31.700 -1.264 0.000 1.068 97 S N 0.674 116.129 115.700 -0.408 0.000 2.661 97 S HA 0.359 4.831 4.470 0.002 0.000 0.285 97 S C 0.681 175.291 174.600 0.017 0.000 1.138 97 S CA -0.653 57.521 58.200 -0.043 0.000 0.855 97 S CB 0.699 63.911 63.200 0.019 0.000 1.136 97 S HN 0.222 nan 8.310 nan 0.000 0.484 98 L N 2.084 123.474 121.223 0.279 0.000 1.990 98 L HA 0.087 4.428 4.340 0.002 0.000 0.213 98 L C 2.454 179.462 176.870 0.229 0.000 1.072 98 L CA 2.887 57.917 54.840 0.316 0.000 0.755 98 L CB -1.406 40.821 42.059 0.280 0.000 0.889 98 L HN 1.037 nan 8.230 nan 0.000 0.432 99 G N -1.318 107.574 108.800 0.153 0.000 2.442 99 G HA2 -0.283 3.678 3.960 0.002 0.000 0.219 99 G HA3 -0.283 3.678 3.960 0.002 0.000 0.219 99 G C 1.768 176.739 174.900 0.119 0.000 1.141 99 G CA 0.925 46.103 45.100 0.130 0.000 0.763 99 G HN 0.405 nan 8.290 nan 0.000 0.554 100 R N 0.403 120.924 120.500 0.035 0.000 2.066 100 R HA 0.072 4.413 4.340 0.002 0.000 0.232 100 R C 3.088 179.521 176.300 0.221 0.000 1.131 100 R CA 1.090 57.151 56.100 -0.066 0.000 0.955 100 R CB -0.410 29.662 30.300 -0.380 0.000 0.851 100 R HN 0.337 nan 8.270 nan 0.000 0.432 101 A N 1.265 124.316 122.820 0.385 0.000 1.892 101 A HA -0.181 4.140 4.320 0.002 0.000 0.218 101 A C 2.166 180.085 177.584 0.558 0.000 1.188 101 A CA 1.412 53.781 52.037 0.553 0.000 0.631 101 A CB -0.652 18.577 19.000 0.382 0.000 0.822 101 A HN 0.205 nan 8.150 nan 0.000 0.447 102 L N -1.108 120.377 121.223 0.438 0.000 2.109 102 L HA -0.116 4.225 4.340 0.002 0.000 0.207 102 L C 3.034 180.114 176.870 0.349 0.000 1.086 102 L CA 0.831 55.908 54.840 0.395 0.000 0.760 102 L CB -0.451 41.818 42.059 0.349 0.000 0.910 102 L HN 0.443 nan 8.230 nan 0.000 0.437 103 A N -0.367 122.647 122.820 0.324 0.000 1.969 103 A HA -0.250 4.071 4.320 0.002 0.000 0.218 103 A C 2.136 179.950 177.584 0.383 0.000 1.169 103 A CA 1.203 53.447 52.037 0.345 0.000 0.635 103 A CB -0.809 18.334 19.000 0.238 0.000 0.810 103 A HN 0.714 nan 8.150 nan 0.000 0.445 104 W N 0.279 121.709 121.300 0.217 0.000 2.408 104 W HA -0.172 4.488 4.660 0.001 0.000 0.311 104 W C 1.759 178.458 176.519 0.300 0.000 1.190 104 W CA 1.604 59.104 57.345 0.259 0.000 1.321 104 W CB -0.346 29.347 29.460 0.389 0.000 1.143 104 W HN 0.239 nan 8.180 nan 0.000 0.501 105 M N 1.666 121.382 119.600 0.194 0.000 2.073 105 M HA -0.232 4.249 4.480 0.002 0.000 0.258 105 M C 2.482 178.776 176.300 -0.010 0.000 1.070 105 M CA 2.209 57.492 55.300 -0.028 0.000 1.103 105 M CB -2.212 30.431 32.600 0.071 0.000 1.321 105 M HN 0.149 nan 8.290 nan 0.000 0.405 106 A N -0.715 122.209 122.820 0.173 0.000 1.892 106 A HA -0.244 4.077 4.320 0.002 0.000 0.218 106 A C 2.068 179.816 177.584 0.274 0.000 1.188 106 A CA 1.924 54.130 52.037 0.281 0.000 0.631 106 A CB -1.423 17.862 19.000 0.475 0.000 0.822 106 A HN 0.680 nan 8.150 nan 0.000 0.447 107 W N 0.165 121.392 121.300 -0.121 0.000 2.355 107 W HA -0.235 4.425 4.660 0.001 0.000 0.309 107 W C 2.523 178.804 176.519 -0.398 0.000 1.206 107 W CA 1.854 58.896 57.345 -0.505 0.000 1.284 107 W CB -0.705 28.390 29.460 -0.609 0.000 1.145 107 W HN 0.416 nan 8.180 nan 0.000 0.502 108 C N -0.173 118.895 119.300 -0.386 0.000 2.432 108 C HA -0.243 4.218 4.460 0.002 0.000 0.277 108 C C 2.791 177.489 174.990 -0.487 0.000 1.249 108 C CA 1.419 60.116 59.018 -0.535 0.000 1.725 108 C CB -1.466 25.898 27.740 -0.628 0.000 2.028 108 C HN 0.515 nan 8.230 nan 0.000 0.477 109 M N 0.330 119.735 119.600 -0.324 0.000 2.080 109 M HA -0.217 4.264 4.480 0.002 0.000 0.260 109 M C 2.283 178.395 176.300 -0.313 0.000 1.068 109 M CA 2.400 57.541 55.300 -0.263 0.000 1.109 109 M CB -0.617 31.903 32.600 -0.134 0.000 1.342 109 M HN 0.654 nan 8.290 nan 0.000 0.405 110 H N 0.206 119.077 119.070 -0.331 0.000 2.289 110 H HA -0.160 4.397 4.556 0.002 0.000 0.296 110 H C 1.801 176.741 175.328 -0.646 0.000 1.091 110 H CA 2.863 58.699 56.048 -0.354 0.000 1.274 110 H CB -0.407 29.271 29.762 -0.140 0.000 1.364 110 H HN 0.500 nan 8.280 nan 0.000 0.490 111 A N 0.270 122.480 122.820 -1.017 0.000 1.873 111 A HA -0.285 4.036 4.320 0.002 0.000 0.218 111 A C 2.950 179.840 177.584 -1.156 0.000 1.193 111 A CA 1.819 52.841 52.037 -1.692 0.000 0.629 111 A CB -1.780 15.980 19.000 -2.067 0.000 0.826 111 A HN 0.743 nan 8.150 nan 0.000 0.447 112 C N -0.730 118.108 119.300 -0.771 0.000 2.413 112 C HA -0.142 4.319 4.460 0.002 0.000 0.276 112 C C 2.850 177.560 174.990 -0.467 0.000 1.236 112 C CA 1.700 60.398 59.018 -0.533 0.000 1.735 112 C CB -1.368 26.129 27.740 -0.405 0.000 2.031 112 C HN 0.730 nan 8.230 nan 0.000 0.474 113 R N 0.115 120.322 120.500 -0.489 0.000 2.096 113 R HA -0.163 4.178 4.340 0.002 0.000 0.240 113 R C 2.064 178.123 176.300 -0.400 0.000 1.139 113 R CA 2.805 58.640 56.100 -0.442 0.000 0.952 113 R CB -0.798 29.198 30.300 -0.506 0.000 0.854 113 R HN 0.620 nan 8.270 nan 0.000 0.436 114 T N 1.339 115.571 114.554 -0.535 0.000 2.746 114 T HA -0.106 4.245 4.350 0.002 0.000 0.267 114 T C 1.817 176.392 174.700 -0.208 0.000 1.039 114 T CA 1.592 63.473 62.100 -0.365 0.000 1.142 114 T CB -0.185 68.435 68.868 -0.413 0.000 0.866 114 T HN 0.171 nan 8.240 nan 0.000 0.444 115 L N 0.450 121.521 121.223 -0.253 0.000 2.017 115 L HA -0.103 4.238 4.340 0.002 0.000 0.208 115 L C 2.811 179.598 176.870 -0.139 0.000 1.073 115 L CA 1.096 55.846 54.840 -0.151 0.000 0.745 115 L CB -0.751 41.193 42.059 -0.192 0.000 0.894 115 L HN 0.351 nan 8.230 nan 0.000 0.432 116 C N -1.655 117.543 119.300 -0.170 0.000 2.468 116 C HA -0.051 4.410 4.460 0.002 0.000 0.277 116 C C 2.991 177.967 174.990 -0.022 0.000 1.400 116 C CA -0.257 58.717 59.018 -0.074 0.000 1.770 116 C CB -1.077 26.615 27.740 -0.081 0.000 1.905 116 C HN 0.636 nan 8.230 nan 0.000 0.519 117 C N 0.114 119.378 119.300 -0.060 0.000 2.489 117 C HA -0.047 4.414 4.460 0.002 0.000 0.279 117 C C 1.424 176.414 174.990 0.001 0.000 1.266 117 C CA 0.532 59.537 59.018 -0.022 0.000 1.707 117 C CB -1.678 26.042 27.740 -0.035 0.000 2.059 117 C HN 0.685 nan 8.230 nan 0.000 0.481 118 N N 1.047 119.744 118.700 -0.006 0.000 2.412 118 N HA 0.179 4.920 4.740 0.002 0.000 0.279 118 N C 1.166 176.693 175.510 0.028 0.000 1.287 118 N CA 0.356 53.414 53.050 0.014 0.000 0.948 118 N CB 0.428 38.925 38.487 0.017 0.000 1.255 118 N HN 0.558 nan 8.380 nan 0.000 0.485 119 Q N 1.676 121.495 119.800 0.032 0.000 2.364 119 Q HA -0.140 4.201 4.340 0.002 0.000 0.209 119 Q C 1.860 177.889 176.000 0.047 0.000 0.977 119 Q CA 1.771 57.599 55.803 0.042 0.000 0.885 119 Q CB -0.456 28.301 28.738 0.032 0.000 0.941 119 Q HN 0.792 nan 8.270 nan 0.000 0.464 120 S N -1.964 113.759 115.700 0.038 0.000 2.540 120 S HA 0.141 4.612 4.470 0.002 0.000 0.218 120 S C 0.757 175.375 174.600 0.031 0.000 0.977 120 S CA 0.401 58.624 58.200 0.037 0.000 0.918 120 S CB -0.021 63.197 63.200 0.030 0.000 0.806 120 S HN 0.403 nan 8.310 nan 0.000 0.496 121 T N 6.115 120.684 114.554 0.025 0.000 2.867 121 T HA 0.237 4.588 4.350 0.002 0.000 0.297 121 T C -2.429 172.268 174.700 -0.005 0.000 0.989 121 T CA -0.599 61.498 62.100 -0.005 0.000 1.159 121 T CB 0.459 69.320 68.868 -0.011 0.000 0.928 121 T HN 0.352 nan 8.240 nan 0.000 0.538 122 P HA -0.010 nan 4.420 nan 0.000 0.268 122 P C 0.450 177.733 177.300 -0.029 0.000 1.205 122 P CA -0.315 62.761 63.100 -0.041 0.000 0.771 122 P CB 0.565 32.166 31.700 -0.164 0.000 0.858 123 Y N 4.715 125.040 120.300 0.041 0.000 2.102 123 Y HA -0.353 4.198 4.550 0.002 0.000 0.280 123 Y C 2.487 178.434 175.900 0.078 0.000 1.178 123 Y CA 2.237 60.414 58.100 0.128 0.000 1.146 123 Y CB -1.176 37.388 38.460 0.174 0.000 0.968 123 Y HN 0.463 nan 8.280 nan 0.000 0.504 124 Y N -1.464 118.963 120.300 0.212 0.000 2.315 124 Y HA -0.131 4.420 4.550 0.002 0.000 0.288 124 Y C 1.922 177.820 175.900 -0.003 0.000 1.154 124 Y CA 1.280 59.438 58.100 0.097 0.000 1.229 124 Y CB -1.269 37.294 38.460 0.171 0.000 0.980 124 Y HN -0.012 nan 8.280 nan 0.000 0.540 125 V N 0.113 119.732 119.914 -0.491 0.000 2.407 125 V HA -0.215 3.906 4.120 0.002 0.000 0.245 125 V C 2.451 178.461 176.094 -0.140 0.000 1.041 125 V CA 1.479 63.607 62.300 -0.286 0.000 1.040 125 V CB -0.483 31.140 31.823 -0.335 0.000 0.671 125 V HN 0.425 nan 8.190 nan 0.000 0.455 126 V N 0.242 119.998 119.914 -0.264 0.000 2.295 126 V HA -0.263 3.858 4.120 0.002 0.000 0.246 126 V C 2.433 178.308 176.094 -0.366 0.000 1.049 126 V CA 2.273 64.351 62.300 -0.370 0.000 1.024 126 V CB -0.680 30.722 31.823 -0.701 0.000 0.648 126 V HN 0.574 nan 8.190 nan 0.000 0.447 127 D N 0.285 120.432 120.400 -0.422 0.000 2.092 127 D HA -0.164 4.478 4.640 0.002 0.000 0.193 127 D C 2.108 178.325 176.300 -0.137 0.000 0.994 127 D CA 1.617 55.415 54.000 -0.336 0.000 0.828 127 D CB -0.078 40.467 40.800 -0.426 0.000 0.963 127 D HN 0.365 nan 8.370 nan 0.000 0.450 128 L N 0.215 121.424 121.223 -0.024 0.000 2.109 128 L HA -0.103 4.238 4.340 0.002 0.000 0.207 128 L C 2.708 179.606 176.870 0.048 0.000 1.086 128 L CA 0.572 55.453 54.840 0.067 0.000 0.760 128 L CB -0.266 41.905 42.059 0.187 0.000 0.910 128 L HN -0.022 nan 8.230 nan 0.000 0.437 129 S N -0.319 115.419 115.700 0.064 0.000 2.348 129 S HA -0.161 4.310 4.470 0.002 0.000 0.221 129 S C 2.039 176.395 174.600 -0.406 0.000 1.033 129 S CA 1.214 59.437 58.200 0.039 0.000 1.010 129 S CB -0.292 63.051 63.200 0.237 0.000 0.891 129 S HN 0.134 nan 8.310 nan 0.000 0.442 130 V N 2.257 121.994 119.914 -0.294 0.000 2.233 130 V HA -0.233 3.888 4.120 0.002 0.000 0.247 130 V C 2.526 178.446 176.094 -0.289 0.000 1.050 130 V CA 1.833 63.942 62.300 -0.319 0.000 1.010 130 V CB -0.667 31.003 31.823 -0.256 0.000 0.637 130 V HN 0.382 nan 8.190 nan 0.000 0.444 131 R N -0.059 120.325 120.500 -0.193 0.000 2.113 131 R HA -0.188 4.153 4.340 0.002 0.000 0.244 131 R C 2.454 178.659 176.300 -0.158 0.000 1.142 131 R CA 1.704 57.726 56.100 -0.129 0.000 0.953 131 R CB -1.096 29.169 30.300 -0.058 0.000 0.860 131 R HN 0.625 nan 8.270 nan 0.000 0.438 132 G N 2.058 110.728 108.800 -0.217 0.000 2.491 132 G HA2 -0.337 3.624 3.960 0.002 0.000 0.218 132 G HA3 -0.337 3.624 3.960 0.002 0.000 0.218 132 G C 1.547 176.207 174.900 -0.400 0.000 1.180 132 G CA 1.418 46.376 45.100 -0.237 0.000 0.774 132 G HN 0.407 nan 8.290 nan 0.000 0.562 133 M N -0.491 118.607 119.600 -0.837 0.000 2.156 133 M HA 0.213 4.695 4.480 0.002 0.000 0.264 133 M C 2.523 178.760 176.300 -0.106 0.000 1.067 133 M CA 1.313 56.330 55.300 -0.472 0.000 1.131 133 M CB -0.643 31.581 32.600 -0.626 0.000 1.368 133 M HN 0.116 nan 8.290 nan 0.000 0.416 134 L N 0.552 121.676 121.223 -0.165 0.000 2.079 134 L HA -0.151 4.190 4.340 0.002 0.000 0.210 134 L C 2.472 179.324 176.870 -0.030 0.000 1.081 134 L CA 1.524 56.316 54.840 -0.080 0.000 0.752 134 L CB -0.775 41.223 42.059 -0.103 0.000 0.896 134 L HN 0.442 nan 8.230 nan 0.000 0.433 135 E N 0.087 120.264 120.200 -0.038 0.000 2.033 135 E HA -0.132 4.219 4.350 0.002 0.000 0.189 135 E C 2.385 178.941 176.600 -0.072 0.000 0.979 135 E CA 0.914 57.293 56.400 -0.035 0.000 0.802 135 E CB -0.186 29.503 29.700 -0.019 0.000 0.763 135 E HN 0.442 nan 8.360 nan 0.000 0.449 136 A N 1.260 124.060 122.820 -0.034 0.000 1.884 136 A HA -0.269 4.052 4.320 0.002 0.000 0.219 136 A C 2.329 179.537 177.584 -0.627 0.000 1.197 136 A CA 2.145 54.035 52.037 -0.246 0.000 0.637 136 A CB -0.787 18.326 19.000 0.189 0.000 0.827 136 A HN 0.168 nan 8.150 nan 0.000 0.450 137 S N -0.230 115.457 115.700 -0.021 0.000 2.469 137 S HA -0.151 4.320 4.470 0.002 0.000 0.238 137 S C 1.538 176.157 174.600 0.031 0.000 0.998 137 S CA 1.232 59.556 58.200 0.206 0.000 0.957 137 S CB -0.379 63.086 63.200 0.442 0.000 0.764 137 S HN 0.707 nan 8.310 nan 0.000 0.514 138 E N 0.819 120.981 120.200 -0.064 0.000 2.219 138 E HA -0.146 4.205 4.350 0.002 0.000 0.198 138 E C 2.173 178.750 176.600 -0.038 0.000 0.998 138 E CA 0.879 57.265 56.400 -0.025 0.000 0.818 138 E CB -0.369 29.305 29.700 -0.044 0.000 0.741 138 E HN 0.617 nan 8.360 nan 0.000 0.477 139 G N 0.733 109.407 108.800 -0.209 0.000 2.471 139 G HA2 -0.174 3.787 3.960 0.002 0.000 0.219 139 G HA3 -0.174 3.787 3.960 0.002 0.000 0.219 139 G C 1.463 176.459 174.900 0.159 0.000 1.125 139 G CA 0.090 45.156 45.100 -0.056 0.000 0.775 139 G HN 0.131 nan 8.290 nan 0.000 0.548 140 L N 0.107 121.442 121.223 0.185 0.000 2.313 140 L HA 0.016 4.357 4.340 0.002 0.000 0.214 140 L C 2.278 179.282 176.870 0.224 0.000 1.119 140 L CA 0.237 55.172 54.840 0.159 0.000 0.809 140 L CB -0.204 42.007 42.059 0.252 0.000 0.933 140 L HN 0.056 nan 8.230 nan 0.000 0.449 141 D N 0.582 121.106 120.400 0.207 0.000 2.177 141 D HA -0.233 4.408 4.640 0.002 0.000 0.189 141 D C 2.036 178.424 176.300 0.148 0.000 1.002 141 D CA 1.894 56.004 54.000 0.182 0.000 0.845 141 D CB -0.447 40.429 40.800 0.127 0.000 0.960 141 D HN 0.355 nan 8.370 nan 0.000 0.447 142 G N -0.806 108.078 108.800 0.140 0.000 2.442 142 G HA2 -0.263 3.698 3.960 0.002 0.000 0.219 142 G HA3 -0.263 3.698 3.960 0.002 0.000 0.219 142 G C 1.547 176.546 174.900 0.165 0.000 1.141 142 G CA 0.774 45.952 45.100 0.130 0.000 0.763 142 G HN 0.375 nan 8.290 nan 0.000 0.554 143 W N 1.673 122.966 121.300 -0.011 0.000 2.453 143 W HA 0.075 4.737 4.660 0.004 0.000 0.289 143 W C 2.324 178.778 176.519 -0.109 0.000 1.215 143 W CA 1.088 58.404 57.345 -0.048 0.000 1.297 143 W CB -0.007 29.411 29.460 -0.070 0.000 1.113 143 W HN 0.239 nan 8.180 nan 0.000 0.551 144 I N -1.607 118.990 120.570 0.045 0.000 2.676 144 I HA -0.081 4.090 4.170 0.002 0.000 0.259 144 I C 2.207 178.134 176.117 -0.315 0.000 1.194 144 I CA 2.142 63.236 61.300 -0.343 0.000 1.473 144 I CB -1.124 36.455 38.000 -0.701 0.000 1.096 144 I HN 0.024 nan 8.210 nan 0.000 0.443 145 H N 1.084 120.024 119.070 -0.217 0.000 2.326 145 H HA -0.071 4.484 4.556 -0.001 0.000 0.301 145 H C 2.199 177.396 175.328 -0.218 0.000 1.081 145 H CA 2.115 58.061 56.048 -0.170 0.000 1.334 145 H CB -0.170 29.543 29.762 -0.083 0.000 1.385 145 H HN 0.418 nan 8.280 nan 0.000 0.504 146 Q N -0.526 119.146 119.800 -0.212 0.000 2.242 146 Q HA -0.210 4.131 4.340 0.002 0.000 0.211 146 Q C 1.252 176.998 176.000 -0.424 0.000 0.992 146 Q CA 1.770 57.384 55.803 -0.315 0.000 0.889 146 Q CB 0.123 28.642 28.738 -0.364 0.000 0.913 146 Q HN 0.631 nan 8.270 nan 0.000 0.422 147 Q N -1.799 117.682 119.800 -0.531 0.000 2.247 147 Q HA 0.179 4.520 4.340 0.002 0.000 0.204 147 Q C 0.988 176.784 176.000 -0.339 0.000 0.872 147 Q CA 0.750 56.270 55.803 -0.471 0.000 0.951 147 Q CB 1.365 29.734 28.738 -0.615 0.000 1.099 147 Q HN 0.470 nan 8.270 nan 0.000 0.501 148 G N 0.219 108.806 108.800 -0.355 0.000 2.175 148 G HA2 -0.123 3.839 3.960 0.002 0.000 0.244 148 G HA3 -0.123 3.839 3.960 0.002 0.000 0.244 148 G C 0.508 175.284 174.900 -0.207 0.000 0.982 148 G CA 0.148 45.080 45.100 -0.280 0.000 0.641 148 G HN 0.919 nan 8.290 nan 0.000 0.527 149 G N -2.495 106.161 108.800 -0.240 0.000 2.603 149 G HA2 0.048 4.009 3.960 0.002 0.000 0.686 149 G HA3 0.048 4.009 3.960 0.002 0.000 0.686 149 G C 0.459 175.289 174.900 -0.116 0.000 1.286 149 G CA 0.336 45.337 45.100 -0.165 0.000 0.871 149 G HN 0.862 nan 8.290 nan 0.000 0.568 150 W N 0.272 121.649 121.300 0.128 0.000 2.381 150 W HA 0.076 4.735 4.660 -0.001 0.000 0.301 150 W C 2.974 179.673 176.519 0.300 0.000 1.205 150 W CA 1.528 58.985 57.345 0.187 0.000 1.285 150 W CB -0.265 29.238 29.460 0.071 0.000 1.133 150 W HN 0.541 nan 8.180 nan 0.000 0.521 151 S N -0.174 115.794 115.700 0.445 0.000 2.355 151 S HA -0.174 4.297 4.470 0.002 0.000 0.222 151 S C 1.697 176.426 174.600 0.215 0.000 1.031 151 S CA 1.868 60.270 58.200 0.338 0.000 0.993 151 S CB -0.978 62.375 63.200 0.255 0.000 0.859 151 S HN 0.224 nan 8.310 nan 0.000 0.453 152 T N 3.368 118.002 114.554 0.134 0.000 2.607 152 T HA -0.081 4.270 4.350 0.002 0.000 0.267 152 T C 1.783 176.527 174.700 0.073 0.000 1.049 152 T CA 1.215 63.350 62.100 0.058 0.000 1.162 152 T CB -0.701 68.157 68.868 -0.016 0.000 0.863 152 T HN 0.207 nan 8.240 nan 0.000 0.424 153 L N -0.008 121.276 121.223 0.101 0.000 2.051 153 L HA -0.115 4.226 4.340 0.002 0.000 0.214 153 L C 2.439 179.387 176.870 0.131 0.000 1.076 153 L CA 1.389 56.301 54.840 0.120 0.000 0.758 153 L CB -0.370 41.798 42.059 0.183 0.000 0.890 153 L HN 0.278 nan 8.230 nan 0.000 0.433 154 I N -0.944 119.721 120.570 0.158 0.000 3.226 154 I HA -0.167 4.004 4.170 0.002 0.000 0.277 154 I C 2.458 178.580 176.117 0.008 0.000 1.243 154 I CA 0.494 61.790 61.300 -0.007 0.000 1.459 154 I CB -0.032 37.834 38.000 -0.224 0.000 1.093 154 I HN 0.265 nan 8.210 nan 0.000 0.453 155 E N 0.666 120.896 120.200 0.050 0.000 2.152 155 E HA -0.153 4.198 4.350 0.002 0.000 0.192 155 E C 0.097 176.708 176.600 0.017 0.000 0.983 155 E CA 1.027 57.448 56.400 0.034 0.000 0.818 155 E CB 0.304 30.030 29.700 0.043 0.000 0.758 155 E HN 0.437 nan 8.360 nan 0.000 0.467 156 D N 0.000 120.411 120.400 0.018 0.000 6.856 156 D HA 0.000 4.641 4.640 0.002 0.000 0.175 156 D CA 0.000 54.006 54.000 0.010 0.000 0.868 156 D CB 0.000 40.801 40.800 0.002 0.000 0.688 156 D HN 0.000 nan 8.370 nan 0.000 0.683