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 2z4q_1_A DATA FIRST_RESID 1 DATA SEQUENCE DILMTQTPLS LPVSLGDQAS IScRSSQNIV HNNGITYLEW YLQRPGQSPK DATA SEQUENCE LLIYKVSDRF SGVPDRFSGS GSGTDFTLKI SRVEAEDLGI YYcFQGSHIP DATA SEQUENCE PTFGGGTKLE IKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPRDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.308 176.300 0.014 0.000 2.045 1 D CA 0.000 54.001 54.000 0.001 0.000 0.868 1 D CB 0.000 40.803 40.800 0.005 0.000 0.688 2 I N 1.529 122.113 120.570 0.023 0.000 2.517 2 I HA 0.074 4.249 4.170 0.009 0.000 0.285 2 I C 0.231 176.353 176.117 0.009 0.000 1.106 2 I CA -0.256 61.062 61.300 0.031 0.000 1.402 2 I CB 0.204 38.225 38.000 0.036 0.000 1.399 2 I HN 0.269 nan 8.210 nan 0.000 0.535 3 L N 7.895 129.132 121.223 0.023 0.000 2.281 3 L HA 0.378 4.724 4.340 0.009 0.000 0.285 3 L C -0.711 176.177 176.870 0.030 0.000 1.074 3 L CA -0.231 54.626 54.840 0.029 0.000 0.817 3 L CB 0.841 42.922 42.059 0.036 0.000 1.168 3 L HN 0.481 nan 8.230 nan 0.000 0.434 4 M N 5.044 124.662 119.600 0.031 0.000 2.055 4 M HA 0.255 4.740 4.480 0.009 0.000 0.347 4 M C -0.120 176.223 176.300 0.071 0.000 1.123 4 M CA -0.254 55.065 55.300 0.032 0.000 1.035 4 M CB 0.662 33.259 32.600 -0.004 0.000 1.484 4 M HN 0.429 nan 8.290 nan 0.000 0.428 5 T N 3.512 118.114 114.554 0.080 0.000 2.733 5 T HA 0.364 4.719 4.350 0.009 0.000 0.294 5 T C 0.004 174.775 174.700 0.119 0.000 0.956 5 T CA -0.344 61.812 62.100 0.094 0.000 0.987 5 T CB 1.046 69.962 68.868 0.081 0.000 0.920 5 T HN 0.550 nan 8.240 nan 0.000 0.470 6 Q N 2.758 122.641 119.800 0.137 0.000 2.312 6 Q HA 0.614 4.959 4.340 0.009 0.000 0.263 6 Q C -0.791 175.301 176.000 0.153 0.000 0.995 6 Q CA -0.714 55.195 55.803 0.177 0.000 0.853 6 Q CB 1.154 30.021 28.738 0.215 0.000 1.300 6 Q HN 0.783 nan 8.270 nan 0.000 0.448 7 T N 1.065 115.712 114.554 0.155 0.000 2.900 7 T HA 0.669 5.025 4.350 0.009 0.000 0.303 7 T C -2.810 171.953 174.700 0.105 0.000 1.142 7 T CA -1.606 60.562 62.100 0.113 0.000 1.007 7 T CB 1.811 70.731 68.868 0.087 0.000 1.156 7 T HN 0.438 nan 8.240 nan 0.000 0.490 8 P HA 0.320 nan 4.420 nan 0.000 0.279 8 P C 0.769 178.113 177.300 0.073 0.000 1.276 8 P CA -0.900 62.238 63.100 0.064 0.000 0.801 8 P CB 1.481 33.208 31.700 0.044 0.000 1.127 9 L N -0.459 120.801 121.223 0.063 0.000 2.109 9 L HA -0.002 4.343 4.340 0.009 0.000 0.207 9 L C 0.618 177.522 176.870 0.057 0.000 1.086 9 L CA 1.587 56.464 54.840 0.063 0.000 0.760 9 L CB -0.112 41.978 42.059 0.051 0.000 0.910 9 L HN 0.387 nan 8.230 nan 0.000 0.437 10 S N -0.228 115.502 115.700 0.050 0.000 2.521 10 S HA 0.486 4.961 4.470 0.009 0.000 0.295 10 S C -0.634 173.995 174.600 0.048 0.000 1.098 10 S CA -0.447 57.783 58.200 0.050 0.000 0.999 10 S CB 2.586 65.809 63.200 0.038 0.000 1.034 10 S HN 0.108 nan 8.310 nan 0.000 0.483 11 L N 3.782 125.039 121.223 0.056 0.000 2.485 11 L HA 0.421 4.766 4.340 0.009 0.000 0.260 11 L C -2.933 173.970 176.870 0.055 0.000 0.998 11 L CA -2.109 52.756 54.840 0.042 0.000 0.883 11 L CB 2.107 44.179 42.059 0.020 0.000 1.196 11 L HN 0.391 nan 8.230 nan 0.000 0.443 12 P HA 0.236 nan 4.420 nan 0.000 0.287 12 P C -1.076 176.257 177.300 0.055 0.000 1.294 12 P CA -0.130 63.019 63.100 0.082 0.000 0.776 12 P CB 1.799 33.553 31.700 0.090 0.000 0.889 13 V N 3.331 123.274 119.914 0.048 0.000 2.760 13 V HA 0.400 4.525 4.120 0.009 0.000 0.309 13 V C -0.352 175.745 176.094 0.004 0.000 1.077 13 V CA -0.524 61.784 62.300 0.013 0.000 0.910 13 V CB 2.287 34.099 31.823 -0.018 0.000 1.008 13 V HN 0.401 nan 8.190 nan 0.000 0.424 14 S N 6.126 121.821 115.700 -0.008 0.000 2.564 14 S HA 0.461 4.936 4.470 0.009 0.000 0.278 14 S C -0.046 174.530 174.600 -0.041 0.000 1.333 14 S CA -0.309 57.877 58.200 -0.024 0.000 1.048 14 S CB 0.609 63.797 63.200 -0.020 0.000 0.900 14 S HN 0.658 nan 8.310 nan 0.000 0.505 15 L N 2.583 123.774 121.223 -0.053 0.000 2.540 15 L HA 0.230 4.576 4.340 0.009 0.000 0.276 15 L C 1.590 178.430 176.870 -0.050 0.000 1.212 15 L CA 0.814 55.621 54.840 -0.054 0.000 0.893 15 L CB -0.234 41.789 42.059 -0.060 0.000 1.138 15 L HN 1.059 nan 8.230 nan 0.000 0.491 16 G N 1.571 110.337 108.800 -0.055 0.000 2.241 16 G HA2 -0.240 3.726 3.960 0.009 0.000 0.244 16 G HA3 -0.240 3.726 3.960 0.009 0.000 0.244 16 G C 0.198 175.062 174.900 -0.060 0.000 0.998 16 G CA -0.032 45.035 45.100 -0.054 0.000 0.621 16 G HN 0.589 nan 8.290 nan 0.000 0.519 17 D N 0.273 120.637 120.400 -0.060 0.000 2.423 17 D HA 0.508 5.153 4.640 0.009 0.000 0.255 17 D C 0.551 176.799 176.300 -0.086 0.000 1.174 17 D CA -0.109 53.854 54.000 -0.061 0.000 1.008 17 D CB 0.629 41.400 40.800 -0.047 0.000 1.101 17 D HN 0.390 nan 8.370 nan 0.000 0.516 18 Q N -0.092 119.656 119.800 -0.087 0.000 2.241 18 Q HA 0.584 4.930 4.340 0.009 0.000 0.254 18 Q C -1.484 174.444 176.000 -0.120 0.000 0.917 18 Q CA -0.812 54.922 55.803 -0.115 0.000 0.919 18 Q CB 1.292 29.967 28.738 -0.104 0.000 1.237 18 Q HN 0.441 nan 8.270 nan 0.000 0.434 19 A N 2.657 125.378 122.820 -0.165 0.000 2.317 19 A HA 0.592 4.917 4.320 0.009 0.000 0.327 19 A C -0.954 176.510 177.584 -0.200 0.000 1.178 19 A CA -0.511 51.423 52.037 -0.171 0.000 0.817 19 A CB 1.818 20.694 19.000 -0.208 0.000 1.189 19 A HN 0.565 nan 8.150 nan 0.000 0.489 20 S N 2.262 117.865 115.700 -0.161 0.000 2.707 20 S HA 0.650 5.125 4.470 0.009 0.000 0.303 20 S C -0.939 173.578 174.600 -0.138 0.000 1.132 20 S CA -0.459 57.646 58.200 -0.158 0.000 1.046 20 S CB 0.011 63.152 63.200 -0.099 0.000 1.004 20 S HN 0.521 nan 8.310 nan 0.000 0.483 21 I N 3.732 124.181 120.570 -0.201 0.000 2.378 21 I HA 0.399 4.574 4.170 0.009 0.000 0.291 21 I C 0.090 176.238 176.117 0.052 0.000 0.992 21 I CA -0.490 60.747 61.300 -0.105 0.000 1.154 21 I CB 2.160 40.032 38.000 -0.213 0.000 1.315 21 I HN 0.453 nan 8.210 nan 0.000 0.448 22 S N 4.365 120.174 115.700 0.181 0.000 2.593 22 S HA 0.568 5.044 4.470 0.009 0.000 0.297 22 S C -0.932 173.892 174.600 0.372 0.000 1.112 22 S CA -0.561 57.801 58.200 0.269 0.000 1.043 22 S CB 1.906 65.195 63.200 0.149 0.000 1.054 22 S HN 0.747 nan 8.310 nan 0.000 0.516 23 c N 3.819 122.647 118.600 0.380 0.000 2.642 23 c HA 0.713 5.288 4.570 0.009 0.000 0.344 23 c C -1.063 173.180 174.090 0.255 0.000 1.110 23 c CA -0.742 55.753 56.329 0.276 0.000 1.298 23 c CB 0.325 42.925 42.510 0.151 0.000 1.827 23 c HN 1.092 nan 8.230 nan 0.000 0.467 24 R N 3.776 124.381 120.500 0.176 0.000 2.599 24 R HA 0.792 5.138 4.340 0.009 0.000 0.295 24 R C -0.491 175.892 176.300 0.138 0.000 0.963 24 R CA -0.143 56.051 56.100 0.156 0.000 0.883 24 R CB 1.598 31.953 30.300 0.091 0.000 1.171 24 R HN 0.766 nan 8.270 nan 0.000 0.450 25 S N 1.282 117.083 115.700 0.169 0.000 2.585 25 S HA 0.111 4.587 4.470 0.009 0.000 0.277 25 S C 0.944 175.596 174.600 0.086 0.000 1.241 25 S CA -0.376 57.892 58.200 0.115 0.000 1.041 25 S CB 1.725 65.008 63.200 0.139 0.000 0.987 25 S HN 0.784 nan 8.310 nan 0.000 0.512 26 S N 0.640 116.378 115.700 0.063 0.000 2.515 26 S HA 0.011 4.486 4.470 0.009 0.000 0.231 26 S C 0.572 175.208 174.600 0.059 0.000 0.987 26 S CA 0.320 58.552 58.200 0.054 0.000 0.936 26 S CB -0.841 62.386 63.200 0.044 0.000 0.766 26 S HN 0.978 nan 8.310 nan 0.000 0.528 27 Q N -0.052 119.794 119.800 0.076 0.000 2.685 27 Q HA 0.354 4.699 4.340 0.009 0.000 0.301 27 Q C -1.271 174.792 176.000 0.104 0.000 0.924 27 Q CA -1.168 54.688 55.803 0.087 0.000 0.755 27 Q CB 0.294 29.091 28.738 0.099 0.000 1.470 27 Q HN 0.056 nan 8.270 nan 0.000 0.434 28 N N 1.186 119.949 118.700 0.104 0.000 2.412 28 N HA -0.002 4.743 4.740 0.009 0.000 0.254 28 N C 0.103 175.642 175.510 0.050 0.000 1.232 28 N CA 0.498 53.604 53.050 0.094 0.000 0.880 28 N CB 0.411 38.950 38.487 0.088 0.000 1.076 28 N HN 0.679 nan 8.380 nan 0.000 0.458 29 I N 0.145 120.710 120.570 -0.007 0.000 3.491 29 I HA 0.251 4.426 4.170 0.009 0.000 0.332 29 I C -0.742 175.289 176.117 -0.144 0.000 1.565 29 I CA -0.740 60.441 61.300 -0.199 0.000 1.050 29 I CB 0.459 38.349 38.000 -0.184 0.000 1.348 29 I HN -0.040 nan 8.210 nan 0.000 0.506 30 V N 2.194 122.076 119.914 -0.054 0.000 2.408 30 V HA 0.186 4.312 4.120 0.009 0.000 0.267 30 V C 0.417 176.531 176.094 0.034 0.000 1.047 30 V CA -0.220 62.082 62.300 0.003 0.000 0.937 30 V CB 0.273 32.112 31.823 0.027 0.000 0.999 30 V HN 0.431 nan 8.190 nan 0.000 0.472 31 H N 5.157 124.233 119.070 0.010 0.000 2.822 31 H HA 0.083 4.644 4.556 0.009 0.000 0.373 31 H C 1.455 176.834 175.328 0.085 0.000 1.223 31 H CA 0.504 56.609 56.048 0.094 0.000 1.436 31 H CB 0.671 30.597 29.762 0.274 0.000 1.439 31 H HN 0.553 nan 8.280 nan 0.000 0.618 32 N N 1.384 119.720 118.700 -0.606 0.000 2.272 32 N HA -0.188 4.557 4.740 0.009 0.000 0.185 32 N C 0.732 176.178 175.510 -0.107 0.000 1.014 32 N CA 1.279 54.145 53.050 -0.308 0.000 0.870 32 N CB -0.312 37.972 38.487 -0.337 0.000 0.975 32 N HN 0.693 nan 8.380 nan 0.000 0.433 33 N N -0.270 118.456 118.700 0.043 0.000 2.515 33 N HA 0.047 4.792 4.740 0.009 0.000 0.191 33 N C 1.070 176.646 175.510 0.109 0.000 1.182 33 N CA 0.874 54.022 53.050 0.163 0.000 0.879 33 N CB -0.242 38.437 38.487 0.320 0.000 0.984 33 N HN 0.153 nan 8.380 nan 0.000 0.453 34 G N -0.539 108.306 108.800 0.075 0.000 2.179 34 G HA2 -0.278 3.688 3.960 0.009 0.000 0.260 34 G HA3 -0.278 3.688 3.960 0.009 0.000 0.260 34 G C -0.121 174.783 174.900 0.007 0.000 0.977 34 G CA 0.287 45.409 45.100 0.037 0.000 0.641 34 G HN 0.413 nan 8.290 nan 0.000 0.533 35 I N 1.765 122.332 120.570 -0.005 0.000 2.365 35 I HA 0.343 4.518 4.170 0.009 0.000 0.291 35 I C 0.242 176.185 176.117 -0.290 0.000 1.004 35 I CA -0.337 60.837 61.300 -0.211 0.000 1.311 35 I CB 1.632 39.367 38.000 -0.442 0.000 1.401 35 I HN -0.026 nan 8.210 nan 0.000 0.491 36 T N 6.149 120.540 114.554 -0.273 0.000 2.762 36 T HA 0.255 4.610 4.350 0.009 0.000 0.303 36 T C -0.135 174.382 174.700 -0.306 0.000 0.977 36 T CA -0.151 61.829 62.100 -0.200 0.000 0.961 36 T CB -0.230 68.596 68.868 -0.070 0.000 0.944 36 T HN 0.221 nan 8.240 nan 0.000 0.481 37 Y N 3.265 123.499 120.300 -0.109 0.000 2.971 37 Y HA 0.317 4.872 4.550 0.009 0.000 0.384 37 Y C 0.362 176.154 175.900 -0.180 0.000 1.166 37 Y CA -0.727 57.316 58.100 -0.095 0.000 1.973 37 Y CB -0.366 38.045 38.460 -0.082 0.000 2.082 37 Y HN 0.474 nan 8.280 nan 0.000 0.420 38 L N 1.853 122.962 121.223 -0.190 0.000 2.264 38 L HA 0.419 4.764 4.340 0.009 0.000 0.289 38 L C -0.475 176.279 176.870 -0.193 0.000 1.044 38 L CA -0.015 54.601 54.840 -0.373 0.000 0.807 38 L CB 0.670 42.248 42.059 -0.801 0.000 1.192 38 L HN 0.303 nan 8.230 nan 0.000 0.425 39 E N 3.446 123.553 120.200 -0.153 0.000 2.336 39 E HA 0.403 4.758 4.350 0.009 0.000 0.267 39 E C -1.860 174.568 176.600 -0.288 0.000 0.906 39 E CA -0.625 55.700 56.400 -0.125 0.000 0.781 39 E CB 1.684 31.325 29.700 -0.099 0.000 1.261 39 E HN 0.480 nan 8.360 nan 0.000 0.436 40 W N 0.934 122.149 121.300 -0.142 0.000 2.656 40 W HA 0.430 5.096 4.660 0.009 0.000 0.327 40 W C -0.998 175.419 176.519 -0.169 0.000 1.041 40 W CA -0.426 56.921 57.345 0.003 0.000 1.229 40 W CB 1.030 30.557 29.460 0.111 0.000 1.397 40 W HN 0.435 nan 8.180 nan 0.000 0.479 41 Y N 2.670 123.229 120.300 0.432 0.000 2.549 41 Y HA 0.690 5.245 4.550 0.008 0.000 0.339 41 Y C -0.533 175.498 175.900 0.219 0.000 1.053 41 Y CA -1.379 56.880 58.100 0.264 0.000 1.105 41 Y CB 1.769 40.381 38.460 0.253 0.000 1.258 41 Y HN 0.170 nan 8.280 nan 0.000 0.478 42 L N 2.698 124.030 121.223 0.181 0.000 2.381 42 L HA 0.522 4.868 4.340 0.009 0.000 0.274 42 L C -1.224 175.627 176.870 -0.032 0.000 0.988 42 L CA -0.540 54.204 54.840 -0.160 0.000 0.824 42 L CB 1.872 43.704 42.059 -0.379 0.000 1.263 42 L HN 0.730 nan 8.230 nan 0.000 0.410 43 Q N 4.545 124.330 119.800 -0.024 0.000 2.321 43 Q HA 0.544 4.889 4.340 0.009 0.000 0.270 43 Q C -1.101 174.895 176.000 -0.008 0.000 1.032 43 Q CA -0.746 55.082 55.803 0.041 0.000 0.784 43 Q CB 1.686 30.533 28.738 0.181 0.000 1.264 43 Q HN 0.704 nan 8.270 nan 0.000 0.448 44 R N 3.564 124.059 120.500 -0.010 0.000 2.457 44 R HA 0.415 4.760 4.340 0.009 0.000 0.284 44 R C -2.357 173.949 176.300 0.011 0.000 1.024 44 R CA -1.846 54.250 56.100 -0.007 0.000 1.025 44 R CB 0.802 31.095 30.300 -0.011 0.000 1.063 44 R HN 0.477 nan 8.270 nan 0.000 0.493 45 P HA -0.055 nan 4.420 nan 0.000 0.262 45 P C 0.453 177.761 177.300 0.014 0.000 1.182 45 P CA 0.988 64.104 63.100 0.027 0.000 0.761 45 P CB 0.533 32.256 31.700 0.038 0.000 0.795 46 G N 1.472 110.277 108.800 0.009 0.000 2.179 46 G HA2 -0.245 3.721 3.960 0.009 0.000 0.260 46 G HA3 -0.245 3.721 3.960 0.009 0.000 0.260 46 G C -0.001 174.893 174.900 -0.010 0.000 0.977 46 G CA -0.110 44.989 45.100 -0.001 0.000 0.641 46 G HN 0.588 nan 8.290 nan 0.000 0.533 47 Q N -0.142 119.652 119.800 -0.011 0.000 2.458 47 Q HA 0.641 4.986 4.340 0.009 0.000 0.282 47 Q C 0.229 176.211 176.000 -0.031 0.000 1.106 47 Q CA -0.270 55.521 55.803 -0.019 0.000 0.814 47 Q CB 1.844 30.574 28.738 -0.013 0.000 1.425 47 Q HN 0.556 nan 8.270 nan 0.000 0.437 48 S N 0.276 115.951 115.700 -0.041 0.000 2.592 48 S HA 0.424 4.899 4.470 0.009 0.000 0.271 48 S C -2.402 172.167 174.600 -0.052 0.000 1.326 48 S CA -1.112 57.048 58.200 -0.066 0.000 1.024 48 S CB 0.266 63.424 63.200 -0.070 0.000 0.921 48 S HN 0.253 nan 8.310 nan 0.000 0.527 49 P HA 0.243 nan 4.420 nan 0.000 0.269 49 P C -0.718 176.603 177.300 0.035 0.000 1.215 49 P CA -0.241 62.848 63.100 -0.019 0.000 0.780 49 P CB 0.344 31.952 31.700 -0.154 0.000 0.898 50 K N 1.508 121.977 120.400 0.116 0.000 2.324 50 K HA 0.428 4.753 4.320 0.009 0.000 0.253 50 K C -0.830 175.852 176.600 0.135 0.000 0.932 50 K CA -1.099 55.236 56.287 0.079 0.000 0.799 50 K CB 1.593 34.101 32.500 0.013 0.000 1.154 50 K HN 0.256 nan 8.250 nan 0.000 0.425 51 L N 4.322 125.519 121.223 -0.042 0.000 2.360 51 L HA 0.146 4.491 4.340 0.009 0.000 0.276 51 L C 0.084 176.826 176.870 -0.214 0.000 1.121 51 L CA 0.566 55.209 54.840 -0.329 0.000 0.845 51 L CB 0.212 41.884 42.059 -0.645 0.000 1.143 51 L HN 0.760 nan 8.230 nan 0.000 0.452 52 L N 4.824 125.964 121.223 -0.138 0.000 2.519 52 L HA 0.324 4.670 4.340 0.009 0.000 0.194 52 L C -0.059 176.870 176.870 0.098 0.000 1.072 52 L CA -0.081 54.742 54.840 -0.028 0.000 0.845 52 L CB 0.171 42.177 42.059 -0.088 0.000 1.138 52 L HN 0.416 nan 8.230 nan 0.000 0.487 53 I N 0.120 120.763 120.570 0.123 0.000 2.509 53 I HA 0.310 4.486 4.170 0.009 0.000 0.293 53 I C -0.998 175.224 176.117 0.175 0.000 1.020 53 I CA -0.608 60.795 61.300 0.171 0.000 1.088 53 I CB 1.610 39.770 38.000 0.268 0.000 1.267 53 I HN 0.056 nan 8.210 nan 0.000 0.430 54 Y N 2.291 122.632 120.300 0.068 0.000 2.576 54 Y HA 0.558 5.114 4.550 0.009 0.000 0.346 54 Y C 0.151 176.073 175.900 0.036 0.000 1.018 54 Y CA -1.613 56.505 58.100 0.031 0.000 1.050 54 Y CB 1.245 39.733 38.460 0.047 0.000 1.280 54 Y HN 0.565 nan 8.280 nan 0.000 0.474 55 K N 2.232 122.695 120.400 0.105 0.000 3.148 55 K HA -0.236 4.089 4.320 0.009 0.000 0.267 55 K C 0.249 176.801 176.600 -0.080 0.000 0.996 55 K CA 0.843 57.100 56.287 -0.050 0.000 0.737 55 K CB -1.474 31.000 32.500 -0.043 0.000 1.308 55 K HN 0.873 nan 8.250 nan 0.000 0.470 56 V N -3.371 116.521 119.914 -0.038 0.000 0.481 56 V HA -0.461 3.665 4.120 0.009 0.000 0.092 56 V C 1.107 177.266 176.094 0.109 0.000 2.400 56 V CA 2.618 64.951 62.300 0.055 0.000 3.646 56 V CB -1.350 30.535 31.823 0.104 0.000 0.927 56 V HN 0.848 nan 8.190 nan 0.000 0.973 57 S N -2.046 113.655 115.700 0.002 0.000 2.900 57 S HA 0.316 4.791 4.470 0.009 0.000 0.253 57 S C -0.259 174.272 174.600 -0.114 0.000 1.029 57 S CA -0.013 58.181 58.200 -0.010 0.000 1.096 57 S CB 0.630 63.835 63.200 0.010 0.000 1.067 57 S HN 0.595 nan 8.310 nan 0.000 0.610 58 D N 2.728 122.948 120.400 -0.299 0.000 2.225 58 D HA 0.333 4.978 4.640 0.009 0.000 0.248 58 D C -0.146 175.905 176.300 -0.415 0.000 1.096 58 D CA -0.127 53.570 54.000 -0.504 0.000 0.863 58 D CB 0.968 41.119 40.800 -1.082 0.000 1.156 58 D HN 0.225 nan 8.370 nan 0.000 0.450 59 R N 1.823 122.238 120.500 -0.141 0.000 2.265 59 R HA 0.205 4.550 4.340 0.009 0.000 0.314 59 R C 0.169 176.608 176.300 0.233 0.000 1.053 59 R CA -0.650 55.481 56.100 0.053 0.000 0.931 59 R CB 0.707 31.044 30.300 0.063 0.000 1.024 59 R HN 0.321 nan 8.270 nan 0.000 0.457 60 F N 1.427 121.501 119.950 0.207 0.000 2.490 60 F HA -0.026 4.506 4.527 0.009 0.000 0.336 60 F C 0.936 176.808 175.800 0.120 0.000 1.178 60 F CA 0.318 58.472 58.000 0.257 0.000 1.301 60 F CB 0.902 39.984 39.000 0.136 0.000 1.175 60 F HN 0.343 nan 8.300 nan 0.000 0.593 61 S N 2.367 117.642 115.700 -0.708 0.000 2.544 61 S HA 0.359 4.835 4.470 0.009 0.000 0.290 61 S C 0.879 175.375 174.600 -0.173 0.000 1.276 61 S CA 0.794 58.736 58.200 -0.430 0.000 1.075 61 S CB -0.606 62.250 63.200 -0.573 0.000 0.849 61 S HN 1.510 nan 8.310 nan 0.000 0.494 62 G N 3.035 111.798 108.800 -0.062 0.000 2.194 62 G HA2 -0.222 3.744 3.960 0.009 0.000 0.236 62 G HA3 -0.222 3.744 3.960 0.009 0.000 0.236 62 G C 0.060 174.980 174.900 0.033 0.000 0.987 62 G CA -0.010 45.089 45.100 -0.001 0.000 0.635 62 G HN 0.974 nan 8.290 nan 0.000 0.520 63 V N 2.687 122.628 119.914 0.045 0.000 2.488 63 V HA 0.409 4.534 4.120 0.009 0.000 0.277 63 V C -1.264 174.889 176.094 0.098 0.000 1.046 63 V CA -1.240 61.078 62.300 0.029 0.000 0.986 63 V CB 1.160 32.984 31.823 0.002 0.000 0.989 63 V HN 0.154 nan 8.190 nan 0.000 0.475 64 P HA 0.049 nan 4.420 nan 0.000 0.265 64 P C 0.149 177.598 177.300 0.248 0.000 1.187 64 P CA -0.079 63.157 63.100 0.226 0.000 0.766 64 P CB 0.368 32.254 31.700 0.310 0.000 0.820 65 D N 1.830 122.310 120.400 0.132 0.000 2.392 65 D HA -0.153 4.492 4.640 0.009 0.000 0.228 65 D C 1.182 177.519 176.300 0.062 0.000 1.003 65 D CA 0.467 54.522 54.000 0.093 0.000 0.917 65 D CB -0.424 40.403 40.800 0.045 0.000 0.890 65 D HN 0.418 nan 8.370 nan 0.000 0.532 66 R N -0.093 120.432 120.500 0.042 0.000 2.307 66 R HA 0.071 4.416 4.340 0.009 0.000 0.199 66 R C -0.327 175.844 176.300 -0.215 0.000 1.000 66 R CA 0.018 56.055 56.100 -0.105 0.000 1.023 66 R CB -0.459 29.738 30.300 -0.173 0.000 0.908 66 R HN 0.111 nan 8.270 nan 0.000 0.473 67 F N 1.610 121.541 119.950 -0.032 0.000 2.411 67 F HA 0.290 4.822 4.527 0.009 0.000 0.350 67 F C 0.365 176.126 175.800 -0.065 0.000 1.114 67 F CA -0.316 57.652 58.000 -0.054 0.000 1.135 67 F CB 1.795 40.791 39.000 -0.007 0.000 1.120 67 F HN -0.091 nan 8.300 nan 0.000 0.495 68 S N 2.679 118.395 115.700 0.027 0.000 2.571 68 S HA 0.805 5.281 4.470 0.009 0.000 0.284 68 S C -0.547 174.022 174.600 -0.052 0.000 1.128 68 S CA -0.528 57.668 58.200 -0.007 0.000 0.970 68 S CB 1.216 64.393 63.200 -0.037 0.000 1.039 68 S HN 0.882 nan 8.310 nan 0.000 0.485 69 G N 1.904 110.706 108.800 0.003 0.000 2.420 69 G HA2 0.721 4.686 3.960 0.009 0.000 0.331 69 G HA3 0.721 4.686 3.960 0.009 0.000 0.331 69 G C -0.551 174.415 174.900 0.109 0.000 1.168 69 G CA -0.341 44.793 45.100 0.057 0.000 0.936 69 G HN 1.367 nan 8.290 nan 0.000 0.479 70 S N -0.444 115.362 115.700 0.177 0.000 2.688 70 S HA 0.956 5.431 4.470 0.009 0.000 0.275 70 S C -0.088 174.654 174.600 0.236 0.000 1.175 70 S CA 0.056 58.349 58.200 0.155 0.000 0.818 70 S CB 1.595 64.835 63.200 0.066 0.000 1.157 70 S HN 2.605 nan 8.310 nan 0.000 0.482 71 G N -0.192 108.679 108.800 0.119 0.000 2.381 71 G HA2 0.479 4.445 3.960 0.009 0.000 0.672 71 G HA3 0.479 4.445 3.960 0.009 0.000 0.672 71 G C -0.565 174.261 174.900 -0.123 0.000 1.324 71 G CA 0.264 45.330 45.100 -0.057 0.000 0.975 71 G HN 2.472 nan 8.290 nan 0.000 0.593 72 S N -1.457 113.940 115.700 -0.503 0.000 2.627 72 S HA 0.942 5.417 4.470 0.009 0.000 0.268 72 S C 1.103 175.447 174.600 -0.426 0.000 1.130 72 S CA 0.724 58.751 58.200 -0.289 0.000 0.819 72 S CB 1.127 64.282 63.200 -0.075 0.000 1.100 72 S HN 3.164 nan 8.310 nan 0.000 0.465 73 G N 1.393 110.107 108.800 -0.144 0.000 2.687 73 G HA2 -0.286 3.679 3.960 0.009 0.000 0.303 73 G HA3 -0.286 3.679 3.960 0.009 0.000 0.303 73 G C 0.761 175.617 174.900 -0.073 0.000 1.209 73 G CA 1.456 46.500 45.100 -0.094 0.000 0.968 73 G HN 2.354 nan 8.290 nan 0.000 0.549 74 T N -2.137 112.324 114.554 -0.156 0.000 3.091 74 T HA 0.471 4.826 4.350 0.009 0.000 0.277 74 T C -0.275 174.341 174.700 -0.141 0.000 0.996 74 T CA 0.886 62.968 62.100 -0.029 0.000 0.897 74 T CB 0.657 69.537 68.868 0.019 0.000 1.109 74 T HN 0.506 nan 8.240 nan 0.000 0.534 75 D N 1.043 121.146 120.400 -0.495 0.000 2.502 75 D HA 0.568 5.214 4.640 0.009 0.000 0.249 75 D C -1.248 174.601 176.300 -0.752 0.000 1.092 75 D CA -0.268 53.504 54.000 -0.379 0.000 0.839 75 D CB 1.694 42.374 40.800 -0.200 0.000 1.264 75 D HN 0.206 nan 8.370 nan 0.000 0.511 76 F N 0.075 120.098 119.950 0.122 0.000 2.588 76 F HA 0.479 5.011 4.527 0.009 0.000 0.314 76 F C 0.362 176.356 175.800 0.324 0.000 1.069 76 F CA -0.559 57.564 58.000 0.204 0.000 0.931 76 F CB 2.486 41.601 39.000 0.192 0.000 1.260 76 F HN -0.071 nan 8.300 nan 0.000 0.465 77 T N 2.929 117.764 114.554 0.469 0.000 2.916 77 T HA 0.545 4.900 4.350 0.009 0.000 0.298 77 T C -1.765 172.933 174.700 -0.002 0.000 1.031 77 T CA -0.483 61.766 62.100 0.248 0.000 0.993 77 T CB 1.872 70.787 68.868 0.078 0.000 1.045 77 T HN 0.451 nan 8.240 nan 0.000 0.454 78 L N 3.224 124.153 121.223 -0.490 0.000 2.305 78 L HA 0.653 4.999 4.340 0.009 0.000 0.284 78 L C -0.775 175.794 176.870 -0.502 0.000 1.013 78 L CA -0.201 54.120 54.840 -0.865 0.000 0.819 78 L CB 0.735 41.665 42.059 -1.882 0.000 1.227 78 L HN 0.482 nan 8.230 nan 0.000 0.417 79 K N 6.247 126.446 120.400 -0.336 0.000 2.270 79 K HA 0.615 4.940 4.320 0.009 0.000 0.255 79 K C -1.279 175.140 176.600 -0.301 0.000 0.936 79 K CA -0.551 55.574 56.287 -0.269 0.000 0.809 79 K CB 2.166 34.560 32.500 -0.175 0.000 1.131 79 K HN 0.561 nan 8.250 nan 0.000 0.427 80 I N 2.482 122.841 120.570 -0.353 0.000 2.420 80 I HA 0.110 4.286 4.170 0.009 0.000 0.282 80 I C 0.145 176.057 176.117 -0.343 0.000 1.019 80 I CA -0.595 60.412 61.300 -0.488 0.000 1.130 80 I CB 1.685 39.330 38.000 -0.592 0.000 1.262 80 I HN 0.572 nan 8.210 nan 0.000 0.454 81 S N 5.948 121.471 115.700 -0.296 0.000 2.610 81 S HA 0.479 4.954 4.470 0.009 0.000 0.273 81 S C 0.575 175.059 174.600 -0.193 0.000 1.274 81 S CA -0.646 57.437 58.200 -0.196 0.000 1.023 81 S CB 1.211 64.325 63.200 -0.143 0.000 0.962 81 S HN 0.650 nan 8.310 nan 0.000 0.523 82 R N 0.155 120.573 120.500 -0.137 0.000 3.188 82 R HA -0.108 4.237 4.340 0.009 0.000 0.247 82 R C -0.572 175.651 176.300 -0.129 0.000 0.918 82 R CA 0.283 56.316 56.100 -0.111 0.000 0.629 82 R CB -2.721 27.525 30.300 -0.090 0.000 1.087 82 R HN 0.642 nan 8.270 nan 0.000 0.462 83 V N 1.384 121.217 119.914 -0.135 0.000 2.720 83 V HA -0.125 4.000 4.120 0.009 0.000 0.307 83 V C 1.351 177.403 176.094 -0.071 0.000 1.071 83 V CA 1.077 63.304 62.300 -0.122 0.000 1.199 83 V CB 0.538 32.304 31.823 -0.094 0.000 0.900 83 V HN 0.307 nan 8.190 nan 0.000 0.494 84 E N 2.473 122.648 120.200 -0.041 0.000 2.320 84 E HA 0.591 4.946 4.350 0.009 0.000 0.264 84 E C 0.934 177.539 176.600 0.008 0.000 0.923 84 E CA -0.318 56.074 56.400 -0.012 0.000 0.796 84 E CB 1.770 31.475 29.700 0.007 0.000 1.262 84 E HN 0.614 nan 8.360 nan 0.000 0.428 85 A N 1.387 124.204 122.820 -0.005 0.000 1.927 85 A HA -0.258 4.067 4.320 0.009 0.000 0.220 85 A C 1.603 179.197 177.584 0.016 0.000 1.185 85 A CA 1.881 53.912 52.037 -0.010 0.000 0.639 85 A CB -0.505 18.478 19.000 -0.028 0.000 0.820 85 A HN 0.581 nan 8.150 nan 0.000 0.451 86 E N 0.432 120.655 120.200 0.038 0.000 2.516 86 E HA -0.036 4.319 4.350 0.009 0.000 0.199 86 E C 0.612 177.277 176.600 0.108 0.000 1.069 86 E CA 0.671 57.106 56.400 0.058 0.000 0.876 86 E CB -0.133 29.603 29.700 0.060 0.000 0.843 86 E HN 0.556 nan 8.360 nan 0.000 0.530 87 D N 0.131 120.620 120.400 0.148 0.000 2.349 87 D HA 0.006 4.651 4.640 0.009 0.000 0.224 87 D C 0.836 177.278 176.300 0.237 0.000 1.029 87 D CA 0.042 54.203 54.000 0.268 0.000 0.879 87 D CB -0.220 40.739 40.800 0.265 0.000 0.906 87 D HN 0.309 nan 8.370 nan 0.000 0.528 88 L N -1.182 120.116 121.223 0.126 0.000 2.482 88 L HA 0.474 4.819 4.340 0.009 0.000 0.273 88 L C 0.674 177.567 176.870 0.038 0.000 1.228 88 L CA 0.057 54.957 54.840 0.099 0.000 0.827 88 L CB 0.510 42.597 42.059 0.046 0.000 1.099 88 L HN 0.174 nan 8.230 nan 0.000 0.494 89 G N 2.261 111.082 108.800 0.036 0.000 2.315 89 G HA2 0.087 4.052 3.960 0.009 0.000 0.296 89 G HA3 0.087 4.052 3.960 0.009 0.000 0.296 89 G C -1.256 173.607 174.900 -0.062 0.000 1.289 89 G CA -0.510 44.565 45.100 -0.042 0.000 0.996 89 G HN 0.789 nan 8.290 nan 0.000 0.487 90 I N 0.674 121.156 120.570 -0.146 0.000 2.354 90 I HA 0.446 4.621 4.170 0.009 0.000 0.292 90 I C -0.699 175.179 176.117 -0.398 0.000 0.989 90 I CA -0.697 60.472 61.300 -0.220 0.000 1.188 90 I CB 1.466 39.296 38.000 -0.283 0.000 1.342 90 I HN 0.409 nan 8.210 nan 0.000 0.457 91 Y N 5.402 125.584 120.300 -0.196 0.000 2.323 91 Y HA 0.457 5.012 4.550 0.008 0.000 0.331 91 Y C -0.671 175.182 175.900 -0.077 0.000 1.092 91 Y CA -0.282 57.824 58.100 0.009 0.000 1.150 91 Y CB 1.098 39.660 38.460 0.170 0.000 1.200 91 Y HN 0.317 nan 8.280 nan 0.000 0.472 92 Y N 1.456 122.085 120.300 0.549 0.000 2.391 92 Y HA 0.485 5.040 4.550 0.009 0.000 0.341 92 Y C 0.060 176.205 175.900 0.408 0.000 0.965 92 Y CA -1.583 56.795 58.100 0.463 0.000 1.067 92 Y CB 1.119 39.843 38.460 0.441 0.000 1.199 92 Y HN 0.735 nan 8.280 nan 0.000 0.450 93 c N 1.357 120.078 118.600 0.203 0.000 2.422 93 c HA 0.838 5.413 4.570 0.009 0.000 0.364 93 c C -0.529 173.549 174.090 -0.019 0.000 1.251 93 c CA -1.126 54.938 56.329 -0.442 0.000 2.441 93 c CB 0.421 42.336 42.510 -0.993 0.000 2.393 93 c HN 0.830 nan 8.230 nan 0.000 0.606 94 F N 1.631 121.350 119.950 -0.386 0.000 2.628 94 F HA 0.566 5.099 4.527 0.009 0.000 0.309 94 F C -1.250 174.318 175.800 -0.387 0.000 1.108 94 F CA -0.450 57.309 58.000 -0.402 0.000 0.971 94 F CB 1.566 40.330 39.000 -0.394 0.000 1.279 94 F HN 0.845 nan 8.300 nan 0.000 0.441 95 Q N 3.655 122.750 119.800 -1.175 0.000 2.330 95 Q HA 0.673 5.019 4.340 0.009 0.000 0.269 95 Q C -0.654 174.596 176.000 -1.251 0.000 1.022 95 Q CA -0.572 54.696 55.803 -0.892 0.000 0.796 95 Q CB 1.795 30.218 28.738 -0.524 0.000 1.271 95 Q HN 0.872 nan 8.270 nan 0.000 0.450 96 G N 1.326 109.710 108.800 -0.693 0.000 3.735 96 G HA2 0.125 4.090 3.960 0.009 0.000 0.283 96 G HA3 0.125 4.090 3.960 0.009 0.000 0.283 96 G C 0.313 175.051 174.900 -0.270 0.000 1.007 96 G CA -0.107 44.733 45.100 -0.435 0.000 0.821 96 G HN 0.575 nan 8.290 nan 0.000 0.505 97 S N -0.121 115.476 115.700 -0.172 0.000 2.414 97 S HA 0.113 4.588 4.470 0.009 0.000 0.227 97 S C 0.548 175.146 174.600 -0.003 0.000 1.022 97 S CA 0.340 58.512 58.200 -0.047 0.000 0.958 97 S CB -0.025 63.112 63.200 -0.106 0.000 0.797 97 S HN 0.615 nan 8.310 nan 0.000 0.493 98 H N -0.777 118.264 119.070 -0.048 0.000 2.572 98 H HA 0.475 5.037 4.556 0.009 0.000 0.359 98 H C -0.821 174.462 175.328 -0.076 0.000 1.134 98 H CA -0.906 55.122 56.048 -0.033 0.000 1.187 98 H CB 1.434 31.178 29.762 -0.031 0.000 1.597 98 H HN 0.087 nan 8.280 nan 0.000 0.524 99 I N 4.753 125.373 120.570 0.083 0.000 2.365 99 I HA 0.177 4.352 4.170 0.009 0.000 0.291 99 I C -1.766 174.354 176.117 0.004 0.000 1.004 99 I CA -1.824 59.486 61.300 0.017 0.000 1.311 99 I CB 1.204 39.210 38.000 0.010 0.000 1.401 99 I HN 0.403 nan 8.210 nan 0.000 0.491 100 P HA 0.333 nan 4.420 nan 0.000 0.278 100 P C -2.750 174.528 177.300 -0.037 0.000 1.238 100 P CA -1.618 61.480 63.100 -0.003 0.000 0.794 100 P CB 0.255 31.962 31.700 0.012 0.000 0.955 101 P HA 0.146 nan 4.420 nan 0.000 0.271 101 P C -0.246 176.952 177.300 -0.170 0.000 1.216 101 P CA 0.358 63.331 63.100 -0.212 0.000 0.776 101 P CB 0.342 32.025 31.700 -0.027 0.000 0.881 102 T N -0.187 114.133 114.554 -0.390 0.000 2.893 102 T HA 0.712 5.068 4.350 0.009 0.000 0.291 102 T C -0.758 173.820 174.700 -0.203 0.000 1.028 102 T CA -0.633 61.389 62.100 -0.131 0.000 0.995 102 T CB 0.719 69.548 68.868 -0.064 0.000 1.051 102 T HN -0.030 nan 8.240 nan 0.000 0.470 103 F N 0.426 120.398 119.950 0.036 0.000 2.483 103 F HA 0.727 5.259 4.527 0.009 0.000 0.329 103 F C 1.226 177.079 175.800 0.089 0.000 1.064 103 F CA -0.587 57.481 58.000 0.114 0.000 0.986 103 F CB 1.429 40.476 39.000 0.078 0.000 1.218 103 F HN 1.004 nan 8.300 nan 0.000 0.484 104 G N -0.134 108.872 108.800 0.343 0.000 2.562 104 G HA2 0.393 4.358 3.960 0.009 0.000 0.275 104 G HA3 0.393 4.358 3.960 0.009 0.000 0.275 104 G C 0.948 176.058 174.900 0.350 0.000 1.196 104 G CA -0.289 44.969 45.100 0.263 0.000 0.908 104 G HN 0.924 nan 8.290 nan 0.000 0.524 105 G N -1.300 107.657 108.800 0.261 0.000 2.559 105 G HA2 0.448 4.413 3.960 0.009 0.000 0.216 105 G HA3 0.448 4.413 3.960 0.009 0.000 0.216 105 G C 1.001 176.087 174.900 0.310 0.000 1.126 105 G CA 1.002 46.255 45.100 0.254 0.000 0.778 105 G HN 1.993 nan 8.290 nan 0.000 0.543 106 G N -2.049 106.923 108.800 0.287 0.000 2.712 106 G HA2 0.160 4.125 3.960 0.009 0.000 0.686 106 G HA3 0.160 4.125 3.960 0.009 0.000 0.686 106 G C -0.608 174.310 174.900 0.030 0.000 1.181 106 G CA -0.351 44.752 45.100 0.004 0.000 0.762 106 G HN 0.597 nan 8.290 nan 0.000 0.641 107 T N 2.210 116.769 114.554 0.009 0.000 2.847 107 T HA 0.463 4.818 4.350 0.009 0.000 0.291 107 T C 0.189 174.945 174.700 0.094 0.000 0.998 107 T CA -0.603 61.551 62.100 0.090 0.000 0.967 107 T CB 1.422 70.379 68.868 0.150 0.000 0.954 107 T HN 0.662 nan 8.240 nan 0.000 0.441 108 K N 4.356 124.799 120.400 0.072 0.000 2.284 108 K HA 0.354 4.680 4.320 0.009 0.000 0.287 108 K C -0.450 176.226 176.600 0.125 0.000 1.081 108 K CA -0.499 55.839 56.287 0.085 0.000 0.910 108 K CB 0.475 33.014 32.500 0.065 0.000 1.088 108 K HN 0.547 nan 8.250 nan 0.000 0.478 109 L N 4.775 126.110 121.223 0.185 0.000 2.278 109 L HA 0.222 4.567 4.340 0.009 0.000 0.287 109 L C -0.339 176.621 176.870 0.150 0.000 1.072 109 L CA -0.160 54.787 54.840 0.178 0.000 0.819 109 L CB 0.686 42.918 42.059 0.288 0.000 1.176 109 L HN 0.700 nan 8.230 nan 0.000 0.435 110 E N 5.889 126.171 120.200 0.136 0.000 2.156 110 E HA 0.284 4.640 4.350 0.009 0.000 0.279 110 E C -0.911 175.775 176.600 0.143 0.000 0.965 110 E CA -0.918 55.584 56.400 0.170 0.000 0.789 110 E CB 1.249 31.078 29.700 0.214 0.000 1.098 110 E HN 0.488 nan 8.360 nan 0.000 0.397 111 I N 4.335 124.975 120.570 0.116 0.000 2.416 111 I HA 0.151 4.326 4.170 0.009 0.000 0.288 111 I C 0.386 176.516 176.117 0.020 0.000 1.051 111 I CA -0.145 61.180 61.300 0.042 0.000 1.375 111 I CB 0.744 38.733 38.000 -0.018 0.000 1.407 111 I HN 0.523 nan 8.210 nan 0.000 0.516 112 K N 7.323 127.714 120.400 -0.014 0.000 2.234 112 K HA 0.482 4.808 4.320 0.009 0.000 0.282 112 K C 0.027 176.449 176.600 -0.296 0.000 1.039 112 K CA -0.491 55.747 56.287 -0.082 0.000 0.928 112 K CB 1.474 33.998 32.500 0.040 0.000 1.039 112 K HN 0.644 nan 8.250 nan 0.000 0.470 113 R N 0.633 120.725 120.500 -0.680 0.000 2.947 113 R HA 0.678 5.023 4.340 0.009 0.000 0.253 113 R C -0.983 175.112 176.300 -0.342 0.000 1.208 113 R CA -1.082 54.737 56.100 -0.469 0.000 1.012 113 R CB 0.625 30.636 30.300 -0.481 0.000 1.267 113 R HN 0.454 nan 8.270 nan 0.000 0.473 114 A N 0.827 123.560 122.820 -0.145 0.000 2.425 114 A HA 0.199 4.524 4.320 0.009 0.000 0.242 114 A C -0.601 177.052 177.584 0.114 0.000 1.077 114 A CA -0.259 51.778 52.037 -0.001 0.000 0.781 114 A CB -0.133 18.875 19.000 0.013 0.000 1.020 114 A HN 0.675 nan 8.150 nan 0.000 0.494 115 D N 0.271 120.796 120.400 0.207 0.000 2.443 115 D HA 0.448 5.093 4.640 0.009 0.000 0.239 115 D C 0.068 176.531 176.300 0.271 0.000 1.136 115 D CA 1.468 55.660 54.000 0.320 0.000 0.879 115 D CB 0.923 41.866 40.800 0.237 0.000 1.195 115 D HN 0.763 nan 8.370 nan 0.000 0.443 116 A N 0.998 124.030 122.820 0.353 0.000 2.427 116 A HA 0.672 4.997 4.320 0.009 0.000 0.298 116 A C -0.459 177.272 177.584 0.245 0.000 1.036 116 A CA -0.688 51.500 52.037 0.251 0.000 0.701 116 A CB 1.417 20.541 19.000 0.207 0.000 1.250 116 A HN 0.546 nan 8.150 nan 0.000 0.412 117 A N 3.744 126.664 122.820 0.166 0.000 2.351 117 A HA 0.745 5.071 4.320 0.009 0.000 0.257 117 A C -2.181 175.436 177.584 0.054 0.000 1.087 117 A CA -1.223 50.870 52.037 0.094 0.000 0.798 117 A CB -0.258 18.797 19.000 0.092 0.000 1.033 117 A HN 0.613 nan 8.150 nan 0.000 0.488 118 P HA 0.255 nan 4.420 nan 0.000 0.276 118 P C -0.603 176.730 177.300 0.055 0.000 1.244 118 P CA -0.084 63.055 63.100 0.065 0.000 0.801 118 P CB 0.844 32.490 31.700 -0.090 0.000 1.006 119 T N 1.258 115.867 114.554 0.091 0.000 2.753 119 T HA 0.317 4.672 4.350 0.009 0.000 0.297 119 T C 0.026 174.777 174.700 0.085 0.000 0.981 119 T CA -0.309 61.834 62.100 0.072 0.000 0.956 119 T CB 0.270 69.184 68.868 0.077 0.000 0.936 119 T HN 0.076 nan 8.240 nan 0.000 0.463 120 V N 3.610 123.554 119.914 0.049 0.000 2.472 120 V HA 0.599 4.724 4.120 0.009 0.000 0.290 120 V C 0.100 176.223 176.094 0.049 0.000 1.037 120 V CA -0.613 61.714 62.300 0.046 0.000 0.908 120 V CB 1.745 33.553 31.823 -0.024 0.000 0.985 120 V HN 0.914 nan 8.190 nan 0.000 0.454 121 S N 4.815 120.574 115.700 0.099 0.000 2.557 121 S HA 0.676 5.152 4.470 0.009 0.000 0.291 121 S C -0.653 173.903 174.600 -0.073 0.000 1.116 121 S CA -0.403 57.804 58.200 0.013 0.000 0.992 121 S CB 1.908 65.236 63.200 0.213 0.000 1.028 121 S HN 0.689 nan 8.310 nan 0.000 0.484 122 I N 2.591 122.989 120.570 -0.287 0.000 2.493 122 I HA 0.670 4.845 4.170 0.009 0.000 0.298 122 I C -1.873 173.925 176.117 -0.532 0.000 0.998 122 I CA -1.100 60.106 61.300 -0.157 0.000 1.137 122 I CB 0.942 38.989 38.000 0.078 0.000 1.310 122 I HN 0.580 nan 8.210 nan 0.000 0.445 123 F N 7.600 127.511 119.950 -0.064 0.000 2.536 123 F HA 0.523 5.056 4.527 0.010 0.000 0.322 123 F C -2.208 173.436 175.800 -0.260 0.000 1.144 123 F CA -1.925 55.959 58.000 -0.192 0.000 0.924 123 F CB 1.572 40.459 39.000 -0.189 0.000 1.181 123 F HN 0.267 nan 8.300 nan 0.000 0.438 124 P HA 0.246 nan 4.420 nan 0.000 0.276 124 P C -2.701 174.456 177.300 -0.238 0.000 1.261 124 P CA -1.692 61.135 63.100 -0.454 0.000 0.800 124 P CB 0.175 31.368 31.700 -0.844 0.000 1.066 125 P HA 0.000 nan 4.420 nan 0.000 0.266 125 P C 0.247 177.438 177.300 -0.181 0.000 1.195 125 P CA 0.418 63.331 63.100 -0.311 0.000 0.768 125 P CB 0.054 31.426 31.700 -0.547 0.000 0.838 126 S N 0.764 116.387 115.700 -0.128 0.000 2.592 126 S HA 0.103 4.578 4.470 0.009 0.000 0.271 126 S C 1.467 176.028 174.600 -0.066 0.000 1.326 126 S CA 0.145 58.299 58.200 -0.077 0.000 1.024 126 S CB 0.544 63.707 63.200 -0.060 0.000 0.921 126 S HN 0.486 nan 8.310 nan 0.000 0.527 127 S N 1.357 117.035 115.700 -0.036 0.000 2.400 127 S HA -0.196 4.279 4.470 0.009 0.000 0.232 127 S C 1.352 175.938 174.600 -0.023 0.000 1.025 127 S CA 1.206 59.395 58.200 -0.019 0.000 0.993 127 S CB -0.820 62.377 63.200 -0.004 0.000 0.808 127 S HN 0.849 nan 8.310 nan 0.000 0.478 128 E N 1.118 121.301 120.200 -0.028 0.000 2.110 128 E HA -0.207 4.148 4.350 0.009 0.000 0.193 128 E C 2.338 178.917 176.600 -0.034 0.000 0.988 128 E CA 1.248 57.632 56.400 -0.026 0.000 0.804 128 E CB -0.235 29.450 29.700 -0.025 0.000 0.745 128 E HN 0.768 nan 8.360 nan 0.000 0.458 129 Q N 0.898 120.668 119.800 -0.051 0.000 2.123 129 Q HA -0.129 4.216 4.340 0.009 0.000 0.199 129 Q C 2.250 178.216 176.000 -0.058 0.000 0.966 129 Q CA 0.698 56.464 55.803 -0.062 0.000 0.845 129 Q CB 0.063 28.748 28.738 -0.090 0.000 0.907 129 Q HN 0.275 nan 8.270 nan 0.000 0.439 130 L N 0.094 121.282 121.223 -0.058 0.000 2.046 130 L HA -0.189 4.156 4.340 0.009 0.000 0.208 130 L C 2.466 179.331 176.870 -0.010 0.000 1.077 130 L CA 1.607 56.428 54.840 -0.032 0.000 0.747 130 L CB -0.655 41.400 42.059 -0.007 0.000 0.896 130 L HN 0.251 nan 8.230 nan 0.000 0.432 131 T N -1.370 113.178 114.554 -0.010 0.000 2.803 131 T HA -0.219 4.136 4.350 0.009 0.000 0.269 131 T C 2.082 176.778 174.700 -0.007 0.000 1.052 131 T CA 1.746 63.844 62.100 -0.004 0.000 1.136 131 T CB -0.181 68.684 68.868 -0.006 0.000 0.864 131 T HN 0.338 nan 8.240 nan 0.000 0.467 132 S N -0.405 115.286 115.700 -0.015 0.000 2.481 132 S HA 0.173 4.648 4.470 0.009 0.000 0.231 132 S C 1.762 176.354 174.600 -0.014 0.000 0.996 132 S CA 1.334 59.524 58.200 -0.016 0.000 0.942 132 S CB -0.408 62.778 63.200 -0.024 0.000 0.768 132 S HN 0.777 nan 8.310 nan 0.000 0.520 133 G N -0.727 108.066 108.800 -0.012 0.000 2.179 133 G HA2 -0.066 3.900 3.960 0.009 0.000 0.220 133 G HA3 -0.066 3.900 3.960 0.009 0.000 0.220 133 G C 0.310 175.202 174.900 -0.013 0.000 0.990 133 G CA -0.059 45.038 45.100 -0.005 0.000 0.646 133 G HN 1.001 nan 8.290 nan 0.000 0.517 134 G N -0.946 107.833 108.800 -0.034 0.000 2.597 134 G HA2 0.918 4.884 3.960 0.009 0.000 0.317 134 G HA3 0.918 4.884 3.960 0.009 0.000 0.317 134 G C -0.426 174.413 174.900 -0.101 0.000 1.230 134 G CA -0.148 44.919 45.100 -0.055 0.000 0.996 134 G HN 1.709 nan 8.290 nan 0.000 0.490 135 A N 0.073 122.806 122.820 -0.145 0.000 2.604 135 A HA 0.658 4.983 4.320 0.009 0.000 0.285 135 A C -0.499 176.910 177.584 -0.292 0.000 1.095 135 A CA -0.389 51.475 52.037 -0.288 0.000 0.842 135 A CB 0.972 19.749 19.000 -0.372 0.000 1.385 135 A HN 0.737 nan 8.150 nan 0.000 0.404 136 S N 0.953 116.485 115.700 -0.280 0.000 2.437 136 S HA 0.607 5.082 4.470 0.009 0.000 0.305 136 S C -0.113 174.329 174.600 -0.263 0.000 1.109 136 S CA -0.484 57.567 58.200 -0.248 0.000 1.099 136 S CB 1.469 64.564 63.200 -0.175 0.000 1.004 136 S HN 0.686 nan 8.310 nan 0.000 0.475 137 V N 4.058 123.801 119.914 -0.284 0.000 2.398 137 V HA 0.473 4.598 4.120 0.009 0.000 0.286 137 V C -0.164 175.905 176.094 -0.042 0.000 1.026 137 V CA -0.647 61.569 62.300 -0.141 0.000 0.868 137 V CB 1.411 33.174 31.823 -0.100 0.000 0.982 137 V HN 0.642 nan 8.190 nan 0.000 0.443 138 V N 3.820 123.803 119.914 0.115 0.000 2.513 138 V HA 0.481 4.606 4.120 0.009 0.000 0.299 138 V C -0.227 175.984 176.094 0.196 0.000 1.035 138 V CA -0.457 61.892 62.300 0.081 0.000 0.889 138 V CB 1.831 33.512 31.823 -0.237 0.000 0.988 138 V HN 1.015 nan 8.190 nan 0.000 0.440 139 c N 6.150 124.827 118.600 0.129 0.000 2.397 139 c HA 0.732 5.307 4.570 0.009 0.000 0.325 139 c C -1.008 173.066 174.090 -0.028 0.000 1.201 139 c CA -0.654 55.693 56.329 0.030 0.000 1.377 139 c CB -0.051 42.400 42.510 -0.099 0.000 2.038 139 c HN 0.666 nan 8.230 nan 0.000 0.457 140 F N 6.080 126.144 119.950 0.189 0.000 2.427 140 F HA 0.655 5.186 4.527 0.006 0.000 0.346 140 F C -0.104 175.739 175.800 0.072 0.000 1.120 140 F CA -1.041 57.032 58.000 0.123 0.000 1.033 140 F CB 1.385 40.484 39.000 0.165 0.000 1.126 140 F HN 0.259 nan 8.300 nan 0.000 0.462 141 L N 5.049 126.422 121.223 0.248 0.000 2.313 141 L HA 0.406 4.751 4.340 0.009 0.000 0.273 141 L C -0.487 176.574 176.870 0.318 0.000 1.028 141 L CA -0.434 54.505 54.840 0.166 0.000 0.871 141 L CB 0.287 42.335 42.059 -0.018 0.000 1.242 141 L HN 0.408 nan 8.230 nan 0.000 0.434 142 N N 2.106 120.954 118.700 0.247 0.000 2.417 142 N HA 0.337 5.083 4.740 0.009 0.000 0.300 142 N C -0.276 175.328 175.510 0.156 0.000 1.102 142 N CA -0.794 52.357 53.050 0.169 0.000 0.886 142 N CB 1.032 39.561 38.487 0.071 0.000 1.203 142 N HN 0.361 nan 8.380 nan 0.000 0.496 143 N N -0.118 118.590 118.700 0.013 0.000 2.642 143 N HA -0.216 4.530 4.740 0.009 0.000 0.269 143 N C -1.327 174.218 175.510 0.058 0.000 1.073 143 N CA 0.685 53.717 53.050 -0.030 0.000 0.748 143 N CB -1.471 37.018 38.487 0.004 0.000 0.894 143 N HN 0.474 nan 8.380 nan 0.000 0.548 144 F N -1.684 118.309 119.950 0.072 0.000 2.598 144 F HA 0.869 5.403 4.527 0.012 0.000 0.327 144 F C -0.445 175.505 175.800 0.249 0.000 1.057 144 F CA -1.530 56.489 58.000 0.032 0.000 0.957 144 F CB 1.402 40.248 39.000 -0.257 0.000 1.278 144 F HN 0.038 nan 8.300 nan 0.000 0.484 145 Y N 1.916 122.476 120.300 0.434 0.000 2.474 145 Y HA 0.479 5.033 4.550 0.006 0.000 0.326 145 Y C -2.994 173.241 175.900 0.558 0.000 1.160 145 Y CA -2.293 56.090 58.100 0.471 0.000 1.056 145 Y CB 2.316 40.932 38.460 0.260 0.000 1.330 145 Y HN 0.555 nan 8.280 nan 0.000 0.447 146 P HA 0.141 nan 4.420 nan 0.000 0.274 146 P C 0.128 177.453 177.300 0.042 0.000 1.260 146 P CA -0.037 62.637 63.100 -0.709 0.000 0.793 146 P CB 1.147 32.563 31.700 -0.473 0.000 1.048 147 R N -0.012 120.364 120.500 -0.207 0.000 2.120 147 R HA -0.096 4.250 4.340 0.009 0.000 0.234 147 R C -0.215 176.222 176.300 0.229 0.000 1.123 147 R CA 1.023 57.044 56.100 -0.131 0.000 0.975 147 R CB -0.675 29.052 30.300 -0.954 0.000 0.866 147 R HN 0.518 nan 8.270 nan 0.000 0.446 148 D N 0.622 121.058 120.400 0.060 0.000 2.434 148 D HA 0.146 4.791 4.640 0.009 0.000 0.252 148 D C -0.333 176.084 176.300 0.196 0.000 1.185 148 D CA 0.729 54.773 54.000 0.073 0.000 0.886 148 D CB 0.878 41.660 40.800 -0.032 0.000 1.148 148 D HN 0.192 nan 8.370 nan 0.000 0.483 149 I N 1.732 122.453 120.570 0.252 0.000 2.908 149 I HA 0.330 4.505 4.170 0.009 0.000 0.300 149 I C -1.736 174.462 176.117 0.135 0.000 1.385 149 I CA -0.856 60.518 61.300 0.123 0.000 1.004 149 I CB 2.100 39.967 38.000 -0.222 0.000 1.309 149 I HN 0.285 nan 8.210 nan 0.000 0.449 150 N N 4.230 122.942 118.700 0.020 0.000 2.238 150 N HA 0.720 5.466 4.740 0.009 0.000 0.302 150 N C -2.008 173.464 175.510 -0.064 0.000 1.072 150 N CA -0.382 52.681 53.050 0.022 0.000 0.792 150 N CB 2.320 40.820 38.487 0.022 0.000 1.425 150 N HN 0.274 nan 8.380 nan 0.000 0.478 151 V N 2.542 122.417 119.914 -0.065 0.000 2.604 151 V HA 0.505 4.630 4.120 0.009 0.000 0.305 151 V C -0.423 175.598 176.094 -0.123 0.000 1.043 151 V CA -0.780 61.424 62.300 -0.159 0.000 0.888 151 V CB 1.651 33.347 31.823 -0.212 0.000 0.995 151 V HN 0.650 nan 8.190 nan 0.000 0.429 152 K N 3.295 123.578 120.400 -0.196 0.000 2.397 152 K HA 0.467 4.792 4.320 0.009 0.000 0.253 152 K C -1.870 174.618 176.600 -0.186 0.000 0.932 152 K CA -0.568 55.661 56.287 -0.098 0.000 0.795 152 K CB 1.651 34.118 32.500 -0.054 0.000 1.159 152 K HN 0.623 nan 8.250 nan 0.000 0.424 153 W N 3.205 124.502 121.300 -0.005 0.000 2.496 153 W HA 0.420 5.091 4.660 0.019 0.000 0.327 153 W C -0.144 176.357 176.519 -0.029 0.000 1.086 153 W CA -0.488 56.856 57.345 -0.002 0.000 1.222 153 W CB 1.456 30.928 29.460 0.020 0.000 1.304 153 W HN 0.278 nan 8.180 nan 0.000 0.547 154 K N 3.440 123.966 120.400 0.209 0.000 2.427 154 K HA 0.592 4.918 4.320 0.009 0.000 0.252 154 K C -1.143 175.434 176.600 -0.038 0.000 0.931 154 K CA -0.844 55.470 56.287 0.045 0.000 0.793 154 K CB 2.237 34.720 32.500 -0.028 0.000 1.211 154 K HN 0.342 nan 8.250 nan 0.000 0.426 155 I N 2.689 123.150 120.570 -0.181 0.000 2.411 155 I HA 0.125 4.300 4.170 0.009 0.000 0.284 155 I C -0.644 175.218 176.117 -0.426 0.000 1.012 155 I CA -0.482 60.547 61.300 -0.450 0.000 1.119 155 I CB 1.613 39.309 38.000 -0.506 0.000 1.261 155 I HN 0.678 nan 8.210 nan 0.000 0.448 156 D N 5.500 125.655 120.400 -0.408 0.000 2.708 156 D HA -0.195 4.450 4.640 0.009 0.000 0.236 156 D C 1.182 177.384 176.300 -0.164 0.000 1.146 156 D CA 1.702 55.556 54.000 -0.243 0.000 0.662 156 D CB -0.771 39.931 40.800 -0.164 0.000 1.059 156 D HN 1.150 nan 8.370 nan 0.000 0.428 157 G N -1.050 107.660 108.800 -0.150 0.000 2.205 157 G HA2 -0.307 3.658 3.960 0.009 0.000 0.261 157 G HA3 -0.307 3.658 3.960 0.009 0.000 0.261 157 G C 0.328 175.177 174.900 -0.085 0.000 0.980 157 G CA 0.767 45.807 45.100 -0.099 0.000 0.632 157 G HN 0.980 nan 8.290 nan 0.000 0.533 158 S N 0.101 115.737 115.700 -0.107 0.000 2.451 158 S HA 0.547 5.022 4.470 0.009 0.000 0.301 158 S C 0.155 174.718 174.600 -0.061 0.000 1.116 158 S CA 0.024 58.176 58.200 -0.081 0.000 1.093 158 S CB 1.433 64.578 63.200 -0.092 0.000 1.017 158 S HN 0.463 nan 8.310 nan 0.000 0.482 159 E N 1.959 122.143 120.200 -0.026 0.000 2.413 159 E HA 0.104 4.459 4.350 0.009 0.000 0.263 159 E C -0.347 176.264 176.600 0.019 0.000 1.015 159 E CA -0.050 56.357 56.400 0.011 0.000 0.916 159 E CB 0.461 30.170 29.700 0.016 0.000 0.947 159 E HN 0.436 nan 8.360 nan 0.000 0.440 160 R N 2.738 123.279 120.500 0.068 0.000 2.483 160 R HA 0.143 4.488 4.340 0.009 0.000 0.303 160 R C -0.288 176.069 176.300 0.095 0.000 0.987 160 R CA -0.067 56.069 56.100 0.060 0.000 0.881 160 R CB 0.932 31.262 30.300 0.050 0.000 1.177 160 R HN 0.628 nan 8.270 nan 0.000 0.451 161 Q N 1.484 121.321 119.800 0.062 0.000 2.378 161 Q HA 0.275 4.621 4.340 0.009 0.000 0.229 161 Q C -0.197 175.831 176.000 0.048 0.000 0.882 161 Q CA 0.027 55.873 55.803 0.071 0.000 0.936 161 Q CB 0.562 29.335 28.738 0.058 0.000 1.092 161 Q HN 0.505 nan 8.270 nan 0.000 0.535 162 N N 0.115 118.828 118.700 0.022 0.000 2.515 162 N HA 0.205 4.950 4.740 0.009 0.000 0.279 162 N C 0.562 176.059 175.510 -0.022 0.000 1.164 162 N CA 0.884 53.938 53.050 0.008 0.000 0.982 162 N CB 1.306 39.797 38.487 0.007 0.000 1.170 162 N HN 0.309 nan 8.380 nan 0.000 0.474 163 G N -0.609 108.176 108.800 -0.026 0.000 2.147 163 G HA2 -0.227 3.738 3.960 0.009 0.000 0.244 163 G HA3 -0.227 3.738 3.960 0.009 0.000 0.244 163 G C -0.365 174.478 174.900 -0.095 0.000 1.005 163 G CA 0.072 45.138 45.100 -0.058 0.000 0.713 163 G HN 0.412 nan 8.290 nan 0.000 0.515 164 V N 0.731 120.616 119.914 -0.049 0.000 2.435 164 V HA 0.722 4.847 4.120 0.009 0.000 0.290 164 V C 0.434 176.547 176.094 0.032 0.000 1.030 164 V CA -0.680 61.601 62.300 -0.031 0.000 0.881 164 V CB 1.949 33.812 31.823 0.068 0.000 0.983 164 V HN 0.456 nan 8.190 nan 0.000 0.445 165 L N 5.677 126.923 121.223 0.038 0.000 2.342 165 L HA 0.582 4.927 4.340 0.009 0.000 0.276 165 L C -0.398 176.534 176.870 0.102 0.000 0.997 165 L CA -0.144 54.736 54.840 0.067 0.000 0.838 165 L CB 1.025 43.106 42.059 0.036 0.000 1.224 165 L HN 0.688 nan 8.230 nan 0.000 0.416 166 N N 2.648 121.428 118.700 0.133 0.000 2.405 166 N HA 0.528 5.274 4.740 0.009 0.000 0.299 166 N C -1.295 174.318 175.510 0.172 0.000 1.075 166 N CA -0.522 52.600 53.050 0.121 0.000 0.884 166 N CB 1.920 40.501 38.487 0.157 0.000 1.194 166 N HN 0.416 nan 8.380 nan 0.000 0.491 167 S N 1.585 117.351 115.700 0.108 0.000 2.614 167 S HA 0.320 4.795 4.470 0.009 0.000 0.275 167 S C -1.754 172.949 174.600 0.173 0.000 1.161 167 S CA -0.695 57.630 58.200 0.208 0.000 0.969 167 S CB 0.710 64.002 63.200 0.153 0.000 1.059 167 S HN 0.495 nan 8.310 nan 0.000 0.482 168 W N 4.095 125.469 121.300 0.124 0.000 2.469 168 W HA 0.336 5.000 4.660 0.006 0.000 0.320 168 W C 0.808 177.399 176.519 0.119 0.000 1.086 168 W CA -0.537 56.892 57.345 0.139 0.000 1.211 168 W CB 1.892 31.423 29.460 0.118 0.000 1.298 168 W HN 0.804 nan 8.180 nan 0.000 0.525 169 T N -0.553 114.183 114.554 0.304 0.000 2.816 169 T HA 0.164 4.519 4.350 0.009 0.000 0.282 169 T C 0.085 174.944 174.700 0.265 0.000 0.993 169 T CA -0.682 61.539 62.100 0.200 0.000 0.994 169 T CB 1.401 70.325 68.868 0.093 0.000 1.025 169 T HN 0.231 nan 8.240 nan 0.000 0.529 170 D N 0.752 121.252 120.400 0.167 0.000 2.344 170 D HA 0.107 4.753 4.640 0.009 0.000 0.244 170 D C 0.382 176.719 176.300 0.062 0.000 1.134 170 D CA -0.225 53.873 54.000 0.163 0.000 0.930 170 D CB 0.768 41.623 40.800 0.091 0.000 1.175 170 D HN 0.681 nan 8.370 nan 0.000 0.437 171 Q N 1.029 120.811 119.800 -0.030 0.000 2.304 171 Q HA -0.093 4.252 4.340 0.009 0.000 0.301 171 Q C -0.644 175.210 176.000 -0.243 0.000 1.063 171 Q CA 0.165 55.692 55.803 -0.460 0.000 0.947 171 Q CB 0.490 28.950 28.738 -0.464 0.000 1.201 171 Q HN 0.291 nan 8.270 nan 0.000 0.389 172 D N 1.012 121.246 120.400 -0.276 0.000 2.425 172 D HA -0.018 4.628 4.640 0.009 0.000 0.247 172 D C 0.801 177.031 176.300 -0.116 0.000 1.147 172 D CA 0.515 54.422 54.000 -0.155 0.000 0.879 172 D CB 0.857 41.569 40.800 -0.146 0.000 1.179 172 D HN 0.593 nan 8.370 nan 0.000 0.456 173 S N 2.990 118.647 115.700 -0.071 0.000 2.515 173 S HA -0.074 4.401 4.470 0.009 0.000 0.231 173 S C 1.252 175.829 174.600 -0.039 0.000 0.987 173 S CA 0.623 58.797 58.200 -0.044 0.000 0.936 173 S CB 0.072 63.257 63.200 -0.024 0.000 0.766 173 S HN 0.467 nan 8.310 nan 0.000 0.528 174 K N 0.978 121.349 120.400 -0.050 0.000 2.225 174 K HA 0.080 4.405 4.320 0.009 0.000 0.204 174 K C 1.008 177.577 176.600 -0.052 0.000 1.047 174 K CA 1.057 57.319 56.287 -0.041 0.000 0.970 174 K CB -0.006 32.473 32.500 -0.034 0.000 0.939 174 K HN 0.512 nan 8.250 nan 0.000 0.472 175 D N -0.745 119.615 120.400 -0.067 0.000 2.398 175 D HA 0.068 4.713 4.640 0.009 0.000 0.210 175 D C -0.092 176.147 176.300 -0.101 0.000 1.094 175 D CA 0.001 53.958 54.000 -0.071 0.000 0.839 175 D CB 0.614 41.381 40.800 -0.054 0.000 0.963 175 D HN -0.098 nan 8.370 nan 0.000 0.506 176 S N -1.009 114.614 115.700 -0.127 0.000 3.380 176 S HA -0.200 4.276 4.470 0.009 0.000 0.300 176 S C 0.658 175.144 174.600 -0.190 0.000 1.255 176 S CA 1.133 59.230 58.200 -0.172 0.000 0.963 176 S CB -2.635 60.460 63.200 -0.176 0.000 1.106 176 S HN 0.847 nan 8.310 nan 0.000 0.629 177 T N -1.466 112.977 114.554 -0.186 0.000 2.884 177 T HA 0.757 5.113 4.350 0.009 0.000 0.277 177 T C -0.230 174.206 174.700 -0.440 0.000 0.976 177 T CA -0.566 61.441 62.100 -0.156 0.000 0.956 177 T CB 0.957 69.772 68.868 -0.088 0.000 1.113 177 T HN 0.176 nan 8.240 nan 0.000 0.554 178 Y N -1.098 118.992 120.300 -0.349 0.000 2.598 178 Y HA 0.682 5.236 4.550 0.007 0.000 0.340 178 Y C 0.380 175.788 175.900 -0.821 0.000 1.038 178 Y CA -0.879 56.937 58.100 -0.474 0.000 1.100 178 Y CB 2.654 40.850 38.460 -0.440 0.000 1.281 178 Y HN 0.786 nan 8.280 nan 0.000 0.488 179 S N 2.029 117.576 115.700 -0.255 0.000 2.588 179 S HA 0.684 5.160 4.470 0.009 0.000 0.275 179 S C -1.567 173.065 174.600 0.054 0.000 1.130 179 S CA -0.806 57.334 58.200 -0.100 0.000 0.855 179 S CB 2.011 65.183 63.200 -0.047 0.000 1.116 179 S HN 0.552 nan 8.310 nan 0.000 0.472 180 M N 2.449 122.126 119.600 0.127 0.000 2.433 180 M HA 0.507 4.993 4.480 0.009 0.000 0.290 180 M C -1.566 174.730 176.300 -0.007 0.000 1.173 180 M CA -0.367 54.827 55.300 -0.177 0.000 0.905 180 M CB 2.074 34.284 32.600 -0.651 0.000 1.692 180 M HN 0.682 nan 8.290 nan 0.000 0.462 181 S N 2.434 118.139 115.700 0.008 0.000 2.478 181 S HA 0.656 5.131 4.470 0.009 0.000 0.312 181 S C -1.192 173.455 174.600 0.077 0.000 1.094 181 S CA -0.317 57.995 58.200 0.187 0.000 1.081 181 S CB 1.285 64.680 63.200 0.326 0.000 1.007 181 S HN 0.714 nan 8.310 nan 0.000 0.475 182 S N 3.424 119.194 115.700 0.117 0.000 2.519 182 S HA 0.691 5.167 4.470 0.009 0.000 0.309 182 S C -0.968 173.826 174.600 0.323 0.000 1.100 182 S CA -0.383 57.948 58.200 0.218 0.000 1.059 182 S CB 1.133 64.495 63.200 0.270 0.000 1.008 182 S HN 0.751 nan 8.310 nan 0.000 0.478 183 T N 5.172 119.826 114.554 0.166 0.000 2.809 183 T HA 0.432 4.788 4.350 0.009 0.000 0.284 183 T C -1.003 173.543 174.700 -0.258 0.000 0.992 183 T CA -0.415 61.673 62.100 -0.021 0.000 0.957 183 T CB 1.073 69.913 68.868 -0.045 0.000 0.942 183 T HN 0.544 nan 8.240 nan 0.000 0.439 184 L N 4.159 124.989 121.223 -0.656 0.000 2.262 184 L HA 0.552 4.897 4.340 0.009 0.000 0.288 184 L C -0.159 176.452 176.870 -0.432 0.000 1.035 184 L CA 0.182 54.559 54.840 -0.771 0.000 0.820 184 L CB 0.776 41.956 42.059 -1.466 0.000 1.204 184 L HN 0.548 nan 8.230 nan 0.000 0.424 185 T N 6.545 120.941 114.554 -0.264 0.000 2.799 185 T HA 0.698 5.053 4.350 0.009 0.000 0.286 185 T C -0.182 174.444 174.700 -0.123 0.000 0.973 185 T CA -0.224 61.771 62.100 -0.176 0.000 1.035 185 T CB 0.792 69.589 68.868 -0.119 0.000 0.932 185 T HN 0.492 nan 8.240 nan 0.000 0.469 186 L N 1.522 122.687 121.223 -0.097 0.000 2.301 186 L HA 0.656 5.001 4.340 0.009 0.000 0.249 186 L C 0.628 177.490 176.870 -0.012 0.000 1.069 186 L CA -1.404 53.422 54.840 -0.024 0.000 0.865 186 L CB 1.936 44.022 42.059 0.045 0.000 1.467 186 L HN 0.611 nan 8.230 nan 0.000 0.419 187 T N -3.432 111.140 114.554 0.030 0.000 2.874 187 T HA 0.213 4.568 4.350 0.009 0.000 0.281 187 T C 0.692 175.433 174.700 0.067 0.000 0.994 187 T CA -0.615 61.503 62.100 0.030 0.000 1.015 187 T CB 1.716 70.606 68.868 0.036 0.000 1.028 187 T HN 0.700 nan 8.240 nan 0.000 0.523 188 K N 0.347 120.781 120.400 0.057 0.000 2.057 188 K HA -0.171 4.154 4.320 0.009 0.000 0.207 188 K C 1.457 178.144 176.600 0.145 0.000 1.049 188 K CA 1.732 58.082 56.287 0.105 0.000 0.931 188 K CB -0.264 32.276 32.500 0.067 0.000 0.714 188 K HN 0.612 nan 8.250 nan 0.000 0.440 189 D N 0.530 120.983 120.400 0.089 0.000 2.117 189 D HA -0.182 4.464 4.640 0.009 0.000 0.197 189 D C 1.856 178.204 176.300 0.080 0.000 0.987 189 D CA 1.225 55.265 54.000 0.067 0.000 0.829 189 D CB -0.082 40.741 40.800 0.038 0.000 0.961 189 D HN 0.358 nan 8.370 nan 0.000 0.460 190 E N 0.148 120.416 120.200 0.114 0.000 2.077 190 E HA -0.216 4.139 4.350 0.009 0.000 0.193 190 E C 2.086 178.842 176.600 0.260 0.000 0.989 190 E CA 0.842 57.337 56.400 0.158 0.000 0.800 190 E CB -0.544 29.252 29.700 0.160 0.000 0.746 190 E HN 0.330 nan 8.360 nan 0.000 0.452 191 Y N 1.503 121.881 120.300 0.130 0.000 2.165 191 Y HA -0.117 4.438 4.550 0.008 0.000 0.286 191 Y C 1.549 177.567 175.900 0.196 0.000 1.155 191 Y CA 2.190 60.390 58.100 0.167 0.000 1.164 191 Y CB -0.091 38.376 38.460 0.011 0.000 0.978 191 Y HN 0.143 nan 8.280 nan 0.000 0.513 192 E N -0.367 119.848 120.200 0.025 0.000 2.511 192 E HA -0.090 4.266 4.350 0.009 0.000 0.196 192 E C 1.888 178.426 176.600 -0.103 0.000 1.066 192 E CA 0.082 56.427 56.400 -0.092 0.000 0.871 192 E CB -0.032 29.666 29.700 -0.003 0.000 0.863 192 E HN 0.401 nan 8.360 nan 0.000 0.520 193 R N 0.265 120.695 120.500 -0.116 0.000 2.297 193 R HA 0.023 4.368 4.340 0.009 0.000 0.197 193 R C 0.269 176.221 176.300 -0.580 0.000 0.943 193 R CA 0.433 56.349 56.100 -0.306 0.000 1.038 193 R CB 0.336 30.440 30.300 -0.327 0.000 0.957 193 R HN 0.113 nan 8.270 nan 0.000 0.484 194 H N -2.498 116.544 119.070 -0.045 0.000 2.949 194 H HA 0.179 4.741 4.556 0.010 0.000 0.356 194 H C -0.329 174.926 175.328 -0.120 0.000 1.212 194 H CA -0.726 55.252 56.048 -0.117 0.000 1.136 194 H CB 1.858 31.494 29.762 -0.210 0.000 1.869 194 H HN -0.111 nan 8.280 nan 0.000 0.556 195 N N -0.591 118.076 118.700 -0.054 0.000 2.594 195 N HA -0.055 4.690 4.740 0.009 0.000 0.237 195 N C -0.084 175.353 175.510 -0.121 0.000 1.057 195 N CA 0.250 53.276 53.050 -0.040 0.000 0.883 195 N CB 0.730 39.196 38.487 -0.036 0.000 1.538 195 N HN 0.322 nan 8.380 nan 0.000 0.451 196 S N 0.094 115.618 115.700 -0.293 0.000 2.465 196 S HA 0.364 4.839 4.470 0.009 0.000 0.279 196 S C -1.444 172.771 174.600 -0.641 0.000 1.201 196 S CA -0.372 57.623 58.200 -0.342 0.000 1.053 196 S CB -0.242 62.825 63.200 -0.221 0.000 0.953 196 S HN 0.205 nan 8.310 nan 0.000 0.488 197 Y N 2.602 122.619 120.300 -0.472 0.000 2.376 197 Y HA 0.475 5.030 4.550 0.008 0.000 0.340 197 Y C 0.525 176.301 175.900 -0.206 0.000 0.965 197 Y CA -0.636 57.252 58.100 -0.353 0.000 1.078 197 Y CB 2.381 40.525 38.460 -0.527 0.000 1.193 197 Y HN 0.493 nan 8.280 nan 0.000 0.452 198 T N 2.618 117.226 114.554 0.090 0.000 2.916 198 T HA 0.496 4.852 4.350 0.009 0.000 0.298 198 T C -1.132 173.500 174.700 -0.115 0.000 1.031 198 T CA -0.759 61.344 62.100 0.005 0.000 0.993 198 T CB 0.591 69.423 68.868 -0.060 0.000 1.045 198 T HN 0.749 nan 8.240 nan 0.000 0.454 199 c N 1.815 120.204 118.600 -0.350 0.000 2.408 199 c HA 0.827 5.403 4.570 0.009 0.000 0.321 199 c C -0.397 173.456 174.090 -0.394 0.000 1.245 199 c CA -0.981 54.912 56.329 -0.726 0.000 1.523 199 c CB 0.263 42.038 42.510 -1.224 0.000 2.178 199 c HN 0.915 nan 8.230 nan 0.000 0.488 200 E N 1.821 121.817 120.200 -0.341 0.000 2.165 200 E HA 0.588 4.943 4.350 0.009 0.000 0.266 200 E C -0.564 175.915 176.600 -0.201 0.000 0.889 200 E CA -0.356 55.919 56.400 -0.209 0.000 0.756 200 E CB 2.090 31.705 29.700 -0.141 0.000 1.131 200 E HN 0.940 nan 8.360 nan 0.000 0.411 201 A N 2.893 125.611 122.820 -0.169 0.000 2.260 201 A HA 0.432 4.757 4.320 0.009 0.000 0.308 201 A C -0.205 177.320 177.584 -0.099 0.000 1.254 201 A CA -0.464 51.477 52.037 -0.160 0.000 0.874 201 A CB 0.640 19.530 19.000 -0.183 0.000 1.153 201 A HN 0.480 nan 8.150 nan 0.000 0.527 202 T N 3.671 118.179 114.554 -0.076 0.000 2.756 202 T HA 0.441 4.796 4.350 0.009 0.000 0.290 202 T C -0.527 174.180 174.700 0.010 0.000 0.985 202 T CA -0.020 62.061 62.100 -0.031 0.000 0.955 202 T CB 0.013 68.862 68.868 -0.033 0.000 0.930 202 T HN 0.724 nan 8.240 nan 0.000 0.451 203 H N 2.270 121.282 119.070 -0.096 0.000 2.821 203 H HA 0.260 4.817 4.556 0.001 0.000 0.373 203 H C 0.755 176.061 175.328 -0.037 0.000 1.165 203 H CA -0.875 55.118 56.048 -0.092 0.000 1.154 203 H CB 1.802 31.483 29.762 -0.135 0.000 1.765 203 H HN 0.535 nan 8.280 nan 0.000 0.549 204 K N 0.474 120.547 120.400 -0.545 0.000 2.360 204 K HA -0.110 4.215 4.320 0.009 0.000 0.201 204 K C 1.259 177.778 176.600 -0.135 0.000 1.046 204 K CA 2.080 58.189 56.287 -0.296 0.000 0.940 204 K CB -0.349 31.970 32.500 -0.302 0.000 0.748 204 K HN 0.499 nan 8.250 nan 0.000 0.465 205 T N -2.728 111.804 114.554 -0.037 0.000 3.098 205 T HA -0.013 4.342 4.350 0.009 0.000 0.266 205 T C 0.612 175.358 174.700 0.076 0.000 1.145 205 T CA 0.326 62.495 62.100 0.114 0.000 1.092 205 T CB -0.132 68.907 68.868 0.284 0.000 0.908 205 T HN 0.215 nan 8.240 nan 0.000 0.526 206 S N -0.908 114.819 115.700 0.045 0.000 2.533 206 S HA 0.414 4.889 4.470 0.009 0.000 0.271 206 S C 0.790 175.393 174.600 0.006 0.000 1.143 206 S CA -0.514 57.703 58.200 0.028 0.000 0.891 206 S CB 1.543 64.764 63.200 0.036 0.000 1.105 206 S HN 0.164 nan 8.310 nan 0.000 0.468 207 T N 2.198 116.753 114.554 0.002 0.000 2.821 207 T HA 0.039 4.394 4.350 0.009 0.000 0.267 207 T C 0.950 175.646 174.700 -0.008 0.000 1.046 207 T CA 1.296 63.392 62.100 -0.006 0.000 1.139 207 T CB -0.340 68.525 68.868 -0.004 0.000 0.871 207 T HN 0.804 nan 8.240 nan 0.000 0.454 208 S N 2.269 117.966 115.700 -0.005 0.000 2.565 208 S HA 0.545 5.020 4.470 0.009 0.000 0.290 208 S C -2.807 171.785 174.600 -0.013 0.000 1.150 208 S CA -1.773 56.421 58.200 -0.011 0.000 1.058 208 S CB 1.542 64.736 63.200 -0.010 0.000 1.032 208 S HN 0.078 nan 8.310 nan 0.000 0.510 209 P HA 0.302 nan 4.420 nan 0.000 0.272 209 P C -0.747 176.530 177.300 -0.038 0.000 1.230 209 P CA -0.507 62.572 63.100 -0.036 0.000 0.788 209 P CB 0.521 32.190 31.700 -0.051 0.000 0.949 210 I N 1.456 121.997 120.570 -0.049 0.000 2.325 210 I HA 0.156 4.331 4.170 0.009 0.000 0.291 210 I C 0.163 176.237 176.117 -0.071 0.000 1.019 210 I CA -0.731 60.540 61.300 -0.048 0.000 1.302 210 I CB 1.188 39.160 38.000 -0.046 0.000 1.401 210 I HN 0.005 nan 8.210 nan 0.000 0.485 211 V N 7.450 127.328 119.914 -0.060 0.000 2.435 211 V HA 0.465 4.590 4.120 0.009 0.000 0.290 211 V C 0.051 176.110 176.094 -0.058 0.000 1.030 211 V CA -0.717 61.540 62.300 -0.071 0.000 0.881 211 V CB 1.661 33.450 31.823 -0.057 0.000 0.983 211 V HN 0.550 nan 8.190 nan 0.000 0.445 212 K N 3.149 123.507 120.400 -0.072 0.000 2.507 212 K HA 0.718 5.043 4.320 0.009 0.000 0.251 212 K C -0.664 175.934 176.600 -0.003 0.000 0.943 212 K CA -0.246 56.019 56.287 -0.037 0.000 0.794 212 K CB 2.315 34.784 32.500 -0.053 0.000 1.188 212 K HN 0.957 nan 8.250 nan 0.000 0.428 213 S N 1.495 117.226 115.700 0.051 0.000 2.656 213 S HA 0.858 5.334 4.470 0.009 0.000 0.273 213 S C -1.005 173.719 174.600 0.207 0.000 1.168 213 S CA -0.855 57.396 58.200 0.086 0.000 0.817 213 S CB 1.535 64.724 63.200 -0.018 0.000 1.146 213 S HN 0.485 nan 8.310 nan 0.000 0.475 214 F N -1.133 118.876 119.950 0.098 0.000 2.713 214 F HA 0.694 5.225 4.527 0.007 0.000 0.311 214 F C -1.575 174.313 175.800 0.147 0.000 1.141 214 F CA -1.095 56.962 58.000 0.094 0.000 0.939 214 F CB 0.898 39.949 39.000 0.085 0.000 1.325 214 F HN 0.660 nan 8.300 nan 0.000 0.453 215 N N 1.453 120.308 118.700 0.259 0.000 2.408 215 N HA 0.340 5.086 4.740 0.009 0.000 0.280 215 N C 0.613 176.344 175.510 0.369 0.000 1.002 215 N CA -0.979 52.167 53.050 0.160 0.000 0.907 215 N CB 2.206 40.750 38.487 0.095 0.000 1.161 215 N HN 0.769 nan 8.380 nan 0.000 0.488 216 R N 3.030 123.726 120.500 0.328 0.000 2.096 216 R HA -0.209 4.136 4.340 0.009 0.000 0.240 216 R C 0.700 177.117 176.300 0.195 0.000 1.139 216 R CA 1.920 58.219 56.100 0.332 0.000 0.952 216 R CB -0.224 30.081 30.300 0.008 0.000 0.854 216 R HN 0.753 nan 8.270 nan 0.000 0.436 217 N N -0.278 118.489 118.700 0.112 0.000 2.322 217 N HA -0.035 4.710 4.740 0.009 0.000 0.216 217 N C -0.480 175.076 175.510 0.077 0.000 1.144 217 N CA -0.251 52.844 53.050 0.075 0.000 0.830 217 N CB 0.355 38.864 38.487 0.036 0.000 1.034 217 N HN 0.299 nan 8.380 nan 0.000 0.484 218 E N 0.428 120.693 120.200 0.109 0.000 2.256 218 E HA 0.465 4.820 4.350 0.009 0.000 0.267 218 E C -1.736 174.914 176.600 0.083 0.000 0.892 218 E CA -0.847 55.605 56.400 0.088 0.000 0.775 218 E CB 2.376 32.132 29.700 0.093 0.000 1.207 218 E HN 0.228 nan 8.360 nan 0.000 0.420 219 C N 0.000 119.333 119.300 0.056 0.000 2.653 219 C HA 0.000 4.465 4.460 0.009 0.000 0.325 219 C CA 0.000 59.042 59.018 0.041 0.000 1.963 219 C CB 0.000 27.759 27.740 0.032 0.000 2.134 219 C HN 0.000 nan 8.230 nan 0.000 0.568