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 1wzu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDLVEEILRL KEERNAIILA HNYQLPEVQD IADFIGDSLE LARRATRVDA DATA SEQUENCE DVIVFAGVDF MAETAKILNP DKVVLIPSXX XXXXXXXXXX VEHILEAKRK DATA SEQUENCE YPNAPVVLYV NSTAEAKAYA DVTVTSANAV EVVKKLDSDV VIFGPDKNLA DATA SEQUENCE HYVAKMTGKK IIPVXXXXXX XXXXXFTLDD VERAKKLHPN AKLMIHPECI DATA SEQUENCE PEVQEKADII ASTGGMIKRA CEWDEWVVFT EREMVYRLRK LYPQKKFYPA DATA SEQUENCE REDAFCXXXX AITLKNIYES LKDMKYKVEV PEEIARKARK AIERMLEM 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 0.000 176.224 176.300 -0.127 0.000 1.140 1 M CA 0.000 55.231 55.300 -0.115 0.000 0.988 1 M CB 0.000 32.497 32.600 -0.171 0.000 1.302 2 D N 1.741 122.068 120.400 -0.122 0.000 2.428 2 D HA 0.401 5.043 4.640 0.003 0.000 0.221 2 D C 0.604 176.816 176.300 -0.146 0.000 1.123 2 D CA -0.190 53.746 54.000 -0.107 0.000 0.869 2 D CB 1.036 41.794 40.800 -0.070 0.000 1.032 2 D HN 0.756 nan 8.370 nan 0.000 0.506 3 L N 2.920 124.042 121.223 -0.168 0.000 2.042 3 L HA -0.200 4.142 4.340 0.003 0.000 0.210 3 L C 2.437 179.255 176.870 -0.086 0.000 1.076 3 L CA 0.836 55.562 54.840 -0.192 0.000 0.749 3 L CB -0.299 41.674 42.059 -0.142 0.000 0.893 3 L HN 0.322 nan 8.230 nan 0.000 0.432 4 V N -0.344 119.537 119.914 -0.056 0.000 2.287 4 V HA -0.280 3.842 4.120 0.003 0.000 0.248 4 V C 2.444 178.528 176.094 -0.016 0.000 1.053 4 V CA 1.890 64.174 62.300 -0.026 0.000 1.027 4 V CB -0.487 31.320 31.823 -0.027 0.000 0.646 4 V HN 0.370 nan 8.190 nan 0.000 0.447 5 E N -0.299 119.883 120.200 -0.028 0.000 2.106 5 E HA -0.149 4.203 4.350 0.003 0.000 0.192 5 E C 2.316 178.915 176.600 -0.002 0.000 0.984 5 E CA 0.801 57.191 56.400 -0.017 0.000 0.806 5 E CB -0.224 29.461 29.700 -0.025 0.000 0.750 5 E HN 0.503 nan 8.360 nan 0.000 0.458 6 E N -0.019 120.173 120.200 -0.014 0.000 2.072 6 E HA -0.089 4.263 4.350 0.003 0.000 0.191 6 E C 2.197 178.870 176.600 0.122 0.000 0.985 6 E CA 0.611 57.037 56.400 0.044 0.000 0.801 6 E CB -0.129 29.546 29.700 -0.043 0.000 0.750 6 E HN 0.352 nan 8.360 nan 0.000 0.452 7 I N 0.848 121.483 120.570 0.109 0.000 2.315 7 I HA -0.253 3.919 4.170 0.003 0.000 0.248 7 I C 2.417 178.570 176.117 0.060 0.000 1.117 7 I CA 0.708 62.075 61.300 0.113 0.000 1.404 7 I CB -0.203 37.850 38.000 0.088 0.000 1.071 7 I HN 0.050 nan 8.210 nan 0.000 0.419 8 L N 0.206 121.451 121.223 0.038 0.000 2.046 8 L HA -0.200 4.142 4.340 0.003 0.000 0.208 8 L C 2.784 179.669 176.870 0.024 0.000 1.077 8 L CA 1.453 56.307 54.840 0.023 0.000 0.747 8 L CB -0.534 41.532 42.059 0.012 0.000 0.896 8 L HN 0.193 nan 8.230 nan 0.000 0.432 9 R N -0.096 120.423 120.500 0.031 0.000 2.075 9 R HA -0.117 4.225 4.340 0.003 0.000 0.232 9 R C 2.279 178.597 176.300 0.029 0.000 1.126 9 R CA 1.104 57.221 56.100 0.028 0.000 0.963 9 R CB -0.392 29.927 30.300 0.032 0.000 0.858 9 R HN 0.295 nan 8.270 nan 0.000 0.435 10 L N 0.865 122.114 121.223 0.042 0.000 2.141 10 L HA -0.156 4.186 4.340 0.003 0.000 0.209 10 L C 2.281 179.160 176.870 0.014 0.000 1.094 10 L CA 1.320 56.176 54.840 0.027 0.000 0.763 10 L CB -0.272 41.806 42.059 0.032 0.000 0.908 10 L HN 0.144 nan 8.230 nan 0.000 0.437 11 K N -0.420 119.992 120.400 0.020 0.000 2.063 11 K HA -0.220 4.102 4.320 0.003 0.000 0.208 11 K C 2.157 178.763 176.600 0.009 0.000 1.048 11 K CA 1.258 57.553 56.287 0.013 0.000 0.928 11 K CB -0.097 32.413 32.500 0.016 0.000 0.713 11 K HN 0.175 nan 8.250 nan 0.000 0.442 12 E N 1.405 121.611 120.200 0.010 0.000 2.047 12 E HA -0.215 4.137 4.350 0.003 0.000 0.191 12 E C 1.920 178.523 176.600 0.004 0.000 0.987 12 E CA 1.372 57.776 56.400 0.007 0.000 0.799 12 E CB 0.113 29.818 29.700 0.007 0.000 0.752 12 E HN 0.157 nan 8.360 nan 0.000 0.449 13 E N 0.451 120.654 120.200 0.005 0.000 2.085 13 E HA -0.150 4.202 4.350 0.003 0.000 0.194 13 E C 1.878 178.476 176.600 -0.003 0.000 0.994 13 E CA 1.383 57.784 56.400 0.001 0.000 0.801 13 E CB 0.025 29.726 29.700 0.002 0.000 0.743 13 E HN 0.042 nan 8.360 nan 0.000 0.453 14 R N 0.193 120.690 120.500 -0.004 0.000 2.300 14 R HA 0.074 4.416 4.340 0.003 0.000 0.199 14 R C 0.404 176.702 176.300 -0.003 0.000 0.920 14 R CA 0.642 56.737 56.100 -0.008 0.000 1.046 14 R CB -0.864 29.428 30.300 -0.013 0.000 0.984 14 R HN 0.200 nan 8.270 nan 0.000 0.493 15 N N 0.709 119.409 118.700 0.000 0.000 2.681 15 N HA -0.195 4.547 4.740 0.003 0.000 0.259 15 N C -1.365 174.148 175.510 0.005 0.000 1.066 15 N CA 0.799 53.850 53.050 0.002 0.000 0.717 15 N CB -0.856 37.631 38.487 0.001 0.000 0.885 15 N HN 0.377 nan 8.380 nan 0.000 0.547 16 A N 1.157 123.981 122.820 0.006 0.000 2.350 16 A HA 0.856 5.178 4.320 0.003 0.000 0.318 16 A C -0.147 177.445 177.584 0.013 0.000 1.132 16 A CA -0.711 51.333 52.037 0.011 0.000 0.811 16 A CB 1.311 20.317 19.000 0.010 0.000 1.313 16 A HN 0.510 nan 8.150 nan 0.000 0.454 17 I N 0.583 121.164 120.570 0.018 0.000 2.689 17 I HA 0.592 4.764 4.170 0.003 0.000 0.299 17 I C -1.451 174.678 176.117 0.020 0.000 1.059 17 I CA -1.191 60.120 61.300 0.019 0.000 1.055 17 I CB 1.576 39.586 38.000 0.017 0.000 1.243 17 I HN 0.565 nan 8.210 nan 0.000 0.425 18 I N 7.833 128.411 120.570 0.013 0.000 2.355 18 I HA 0.346 4.518 4.170 0.003 0.000 0.288 18 I C -0.823 175.278 176.117 -0.025 0.000 0.999 18 I CA -0.545 60.751 61.300 -0.006 0.000 1.163 18 I CB 1.320 39.316 38.000 -0.006 0.000 1.316 18 I HN 0.330 nan 8.210 nan 0.000 0.454 19 L N 6.133 127.298 121.223 -0.098 0.000 2.307 19 L HA 0.810 5.152 4.340 0.003 0.000 0.284 19 L C 0.035 176.710 176.870 -0.326 0.000 1.023 19 L CA -0.568 54.173 54.840 -0.166 0.000 0.810 19 L CB 1.764 43.667 42.059 -0.260 0.000 1.231 19 L HN 0.636 nan 8.230 nan 0.000 0.423 20 A N 1.931 124.616 122.820 -0.226 0.000 2.374 20 A HA 0.497 4.819 4.320 0.003 0.000 0.317 20 A C -1.040 176.435 177.584 -0.181 0.000 1.094 20 A CA -0.555 51.355 52.037 -0.211 0.000 0.765 20 A CB 1.293 20.213 19.000 -0.134 0.000 1.268 20 A HN 0.815 nan 8.150 nan 0.000 0.438 21 H N 1.409 120.357 119.070 -0.204 0.000 2.508 21 H HA 0.188 4.746 4.556 0.004 0.000 0.358 21 H C 0.299 175.536 175.328 -0.151 0.000 1.212 21 H CA -0.385 55.569 56.048 -0.156 0.000 1.356 21 H CB 0.972 30.673 29.762 -0.101 0.000 1.525 21 H HN 0.751 nan 8.280 nan 0.000 0.578 22 N N 1.901 120.001 118.700 -1.001 0.000 2.348 22 N HA -0.169 4.573 4.740 0.003 0.000 0.185 22 N C 0.777 176.155 175.510 -0.221 0.000 1.019 22 N CA 0.964 53.639 53.050 -0.625 0.000 0.880 22 N CB -0.034 38.076 38.487 -0.628 0.000 0.965 22 N HN 0.562 nan 8.380 nan 0.000 0.437 23 Y N 1.178 121.487 120.300 0.015 0.000 2.490 23 Y HA 0.191 4.743 4.550 0.003 0.000 0.281 23 Y C 1.058 177.027 175.900 0.114 0.000 1.174 23 Y CA -0.284 57.913 58.100 0.161 0.000 1.295 23 Y CB -0.386 38.246 38.460 0.288 0.000 1.062 23 Y HN -0.071 nan 8.280 nan 0.000 0.522 24 Q N 0.694 120.620 119.800 0.210 0.000 2.421 24 Q HA 0.103 4.445 4.340 0.003 0.000 0.255 24 Q C 0.267 176.311 176.000 0.073 0.000 1.013 24 Q CA -0.093 55.779 55.803 0.115 0.000 0.895 24 Q CB 1.065 29.832 28.738 0.048 0.000 1.271 24 Q HN 0.304 nan 8.270 nan 0.000 0.460 25 L N 3.004 124.253 121.223 0.044 0.000 2.483 25 L HA -0.068 4.274 4.340 0.003 0.000 0.276 25 L C -1.186 175.668 176.870 -0.026 0.000 1.213 25 L CA -1.115 53.727 54.840 0.004 0.000 0.843 25 L CB -0.188 41.862 42.059 -0.014 0.000 1.107 25 L HN 0.423 nan 8.230 nan 0.000 0.487 26 P HA -0.235 nan 4.420 nan 0.000 0.216 26 P C 1.238 178.498 177.300 -0.068 0.000 1.153 26 P CA 1.399 64.451 63.100 -0.081 0.000 0.858 26 P CB 0.063 31.667 31.700 -0.160 0.000 0.789 27 E N -0.689 119.471 120.200 -0.067 0.000 2.153 27 E HA -0.118 4.234 4.350 0.003 0.000 0.194 27 E C 1.669 178.249 176.600 -0.034 0.000 0.988 27 E CA 1.268 57.638 56.400 -0.049 0.000 0.811 27 E CB -1.022 28.651 29.700 -0.045 0.000 0.746 27 E HN 0.072 nan 8.360 nan 0.000 0.466 28 V N 1.405 121.302 119.914 -0.027 0.000 2.407 28 V HA -0.194 3.928 4.120 0.003 0.000 0.245 28 V C 2.473 178.546 176.094 -0.036 0.000 1.041 28 V CA 1.830 64.119 62.300 -0.020 0.000 1.040 28 V CB -0.480 31.339 31.823 -0.007 0.000 0.671 28 V HN 0.248 nan 8.190 nan 0.000 0.455 29 Q N -0.304 119.468 119.800 -0.046 0.000 2.124 29 Q HA -0.223 4.119 4.340 0.003 0.000 0.202 29 Q C 1.929 177.889 176.000 -0.067 0.000 0.977 29 Q CA 1.590 57.352 55.803 -0.069 0.000 0.850 29 Q CB -0.204 28.488 28.738 -0.076 0.000 0.901 29 Q HN 0.615 nan 8.270 nan 0.000 0.429 30 D N 0.342 120.709 120.400 -0.055 0.000 2.218 30 D HA -0.116 4.526 4.640 0.003 0.000 0.204 30 D C 1.398 177.675 176.300 -0.039 0.000 0.976 30 D CA 0.799 54.769 54.000 -0.049 0.000 0.853 30 D CB 0.100 40.873 40.800 -0.045 0.000 0.939 30 D HN 0.178 nan 8.370 nan 0.000 0.481 31 I N 0.171 120.722 120.570 -0.032 0.000 3.783 31 I HA 0.147 4.319 4.170 0.003 0.000 0.310 31 I C 0.543 176.649 176.117 -0.019 0.000 1.274 31 I CA -0.059 61.229 61.300 -0.020 0.000 1.294 31 I CB -0.087 37.908 38.000 -0.008 0.000 1.051 31 I HN -0.226 nan 8.210 nan 0.000 0.435 32 A N 0.031 122.831 122.820 -0.033 0.000 2.425 32 A HA 0.109 4.431 4.320 0.003 0.000 0.242 32 A C 0.962 178.539 177.584 -0.012 0.000 1.077 32 A CA 0.070 52.088 52.037 -0.032 0.000 0.781 32 A CB 0.055 19.015 19.000 -0.066 0.000 1.020 32 A HN 0.351 nan 8.150 nan 0.000 0.494 33 D N -0.711 119.702 120.400 0.022 0.000 2.333 33 D HA 0.170 4.812 4.640 0.003 0.000 0.208 33 D C -0.710 175.676 176.300 0.142 0.000 0.984 33 D CA 1.295 55.330 54.000 0.058 0.000 0.873 33 D CB 0.235 41.070 40.800 0.057 0.000 0.935 33 D HN 0.401 nan 8.370 nan 0.000 0.521 34 F N 0.652 120.561 119.950 -0.069 0.000 2.654 34 F HA 0.358 4.887 4.527 0.003 0.000 0.314 34 F C -2.003 173.737 175.800 -0.100 0.000 1.116 34 F CA -0.867 57.089 58.000 -0.073 0.000 1.017 34 F CB 1.153 40.116 39.000 -0.061 0.000 1.285 34 F HN -0.354 nan 8.300 nan 0.000 0.448 35 I N 4.777 124.815 120.570 -0.886 0.000 2.545 35 I HA 0.923 5.095 4.170 0.003 0.000 0.292 35 I C 0.026 175.618 176.117 -0.874 0.000 1.040 35 I CA -0.675 60.242 61.300 -0.637 0.000 1.068 35 I CB 1.983 39.741 38.000 -0.404 0.000 1.251 35 I HN 0.837 nan 8.210 nan 0.000 0.424 36 G N 3.348 111.857 108.800 -0.485 0.000 2.428 36 G HA2 0.357 4.319 3.960 0.003 0.000 0.304 36 G HA3 0.357 4.319 3.960 0.003 0.000 0.304 36 G C -2.081 172.708 174.900 -0.185 0.000 1.303 36 G CA -0.571 44.341 45.100 -0.313 0.000 0.825 36 G HN 0.587 nan 8.290 nan 0.000 0.484 37 D N -0.812 119.554 120.400 -0.056 0.000 2.506 37 D HA 0.478 5.120 4.640 0.003 0.000 0.272 37 D C 1.528 177.959 176.300 0.218 0.000 1.214 37 D CA 0.250 54.271 54.000 0.035 0.000 1.067 37 D CB 0.640 41.470 40.800 0.051 0.000 1.117 37 D HN 0.187 nan 8.370 nan 0.000 0.578 38 S N -0.984 114.886 115.700 0.285 0.000 2.370 38 S HA -0.147 4.325 4.470 0.003 0.000 0.226 38 S C 1.670 176.409 174.600 0.231 0.000 1.033 38 S CA 0.916 59.286 58.200 0.283 0.000 1.011 38 S CB -0.459 62.898 63.200 0.260 0.000 0.852 38 S HN 0.523 nan 8.310 nan 0.000 0.457 39 L N 1.978 123.318 121.223 0.195 0.000 2.027 39 L HA -0.054 4.288 4.340 0.003 0.000 0.206 39 L C 2.013 178.978 176.870 0.157 0.000 1.074 39 L CA 1.837 56.771 54.840 0.158 0.000 0.745 39 L CB -0.808 41.332 42.059 0.134 0.000 0.898 39 L HN 0.226 nan 8.230 nan 0.000 0.433 40 E N -0.540 119.773 120.200 0.188 0.000 2.110 40 E HA -0.224 4.128 4.350 0.003 0.000 0.193 40 E C 2.244 179.012 176.600 0.279 0.000 0.988 40 E CA 1.572 58.122 56.400 0.250 0.000 0.804 40 E CB -0.261 29.634 29.700 0.325 0.000 0.745 40 E HN 0.513 nan 8.360 nan 0.000 0.458 41 L N 0.249 121.662 121.223 0.317 0.000 2.109 41 L HA -0.102 4.240 4.340 0.003 0.000 0.207 41 L C 2.508 179.504 176.870 0.210 0.000 1.086 41 L CA 0.777 55.801 54.840 0.306 0.000 0.760 41 L CB -0.349 41.935 42.059 0.375 0.000 0.910 41 L HN 0.147 nan 8.230 nan 0.000 0.437 42 A N 0.189 123.120 122.820 0.185 0.000 1.930 42 A HA -0.180 4.142 4.320 0.003 0.000 0.217 42 A C 2.384 180.002 177.584 0.056 0.000 1.175 42 A CA 1.305 53.416 52.037 0.124 0.000 0.627 42 A CB -0.381 18.684 19.000 0.108 0.000 0.815 42 A HN 0.300 nan 8.150 nan 0.000 0.443 43 R N -1.227 119.292 120.500 0.032 0.000 2.075 43 R HA -0.094 4.248 4.340 0.003 0.000 0.232 43 R C 2.426 178.664 176.300 -0.103 0.000 1.126 43 R CA 1.513 57.599 56.100 -0.024 0.000 0.963 43 R CB -0.234 30.056 30.300 -0.016 0.000 0.858 43 R HN 0.408 nan 8.270 nan 0.000 0.435 44 R N 0.962 121.334 120.500 -0.213 0.000 2.115 44 R HA -0.016 4.326 4.340 0.003 0.000 0.230 44 R C 1.778 177.977 176.300 -0.169 0.000 1.111 44 R CA 1.651 57.529 56.100 -0.370 0.000 0.976 44 R CB -0.385 29.398 30.300 -0.863 0.000 0.870 44 R HN 0.230 nan 8.270 nan 0.000 0.445 45 A N -0.600 122.190 122.820 -0.050 0.000 2.119 45 A HA 0.093 4.414 4.320 0.003 0.000 0.216 45 A C 0.632 178.219 177.584 0.004 0.000 1.152 45 A CA 0.711 52.761 52.037 0.021 0.000 0.708 45 A CB -0.430 18.641 19.000 0.118 0.000 0.805 45 A HN 0.309 nan 8.150 nan 0.000 0.460 46 T N 1.084 115.630 114.554 -0.013 0.000 2.902 46 T HA 0.243 4.595 4.350 0.003 0.000 0.301 46 T C 0.482 175.172 174.700 -0.018 0.000 1.012 46 T CA 0.006 62.099 62.100 -0.011 0.000 1.151 46 T CB 0.060 68.920 68.868 -0.013 0.000 0.946 46 T HN 0.521 nan 8.240 nan 0.000 0.542 47 R N 0.094 120.588 120.500 -0.010 0.000 3.387 47 R HA -0.145 4.197 4.340 0.003 0.000 0.254 47 R C 0.265 176.556 176.300 -0.014 0.000 1.006 47 R CA -0.188 55.905 56.100 -0.011 0.000 0.677 47 R CB -2.011 28.281 30.300 -0.013 0.000 1.063 47 R HN 0.510 nan 8.270 nan 0.000 0.453 48 V N 2.201 122.109 119.914 -0.010 0.000 2.872 48 V HA -0.135 3.987 4.120 0.003 0.000 0.302 48 V C 1.074 177.162 176.094 -0.010 0.000 1.166 48 V CA 1.215 63.509 62.300 -0.011 0.000 1.298 48 V CB 0.555 32.383 31.823 0.007 0.000 0.894 48 V HN 0.427 nan 8.190 nan 0.000 0.509 49 D N 5.277 125.668 120.400 -0.015 0.000 3.168 49 D HA 0.543 5.185 4.640 0.003 0.000 0.255 49 D C -0.190 176.107 176.300 -0.004 0.000 1.314 49 D CA 0.466 54.459 54.000 -0.011 0.000 0.900 49 D CB 0.450 41.240 40.800 -0.017 0.000 1.072 49 D HN 0.792 nan 8.370 nan 0.000 0.487 50 A N -0.063 122.757 122.820 0.000 0.000 2.586 50 A HA 0.391 4.713 4.320 0.003 0.000 0.291 50 A C -0.305 177.283 177.584 0.006 0.000 1.062 50 A CA -0.702 51.338 52.037 0.005 0.000 0.666 50 A CB 0.971 19.976 19.000 0.009 0.000 1.281 50 A HN -0.044 nan 8.150 nan 0.000 0.421 51 D N -0.550 119.853 120.400 0.006 0.000 2.271 51 D HA 0.203 4.845 4.640 0.003 0.000 0.206 51 D C 0.203 176.509 176.300 0.009 0.000 0.967 51 D CA 1.426 55.429 54.000 0.005 0.000 0.867 51 D CB 0.600 41.401 40.800 0.002 0.000 0.960 51 D HN 0.251 nan 8.370 nan 0.000 0.509 52 V N 1.448 121.370 119.914 0.013 0.000 2.709 52 V HA 0.379 4.501 4.120 0.003 0.000 0.308 52 V C -0.297 175.817 176.094 0.033 0.000 1.062 52 V CA -0.753 61.559 62.300 0.019 0.000 0.901 52 V CB 2.868 34.697 31.823 0.010 0.000 1.003 52 V HN -0.131 nan 8.190 nan 0.000 0.425 53 I N 4.107 124.709 120.570 0.054 0.000 2.355 53 I HA 0.411 4.583 4.170 0.003 0.000 0.288 53 I C -0.548 175.632 176.117 0.104 0.000 0.999 53 I CA -0.812 60.540 61.300 0.086 0.000 1.163 53 I CB 1.982 40.063 38.000 0.135 0.000 1.316 53 I HN 0.268 nan 8.210 nan 0.000 0.454 54 V N 7.180 127.142 119.914 0.080 0.000 2.348 54 V HA 0.187 4.309 4.120 0.003 0.000 0.270 54 V C -0.386 175.769 176.094 0.102 0.000 1.037 54 V CA -0.296 62.053 62.300 0.082 0.000 0.872 54 V CB 0.864 32.710 31.823 0.039 0.000 1.002 54 V HN 0.435 nan 8.190 nan 0.000 0.464 55 F N 4.812 124.776 119.950 0.024 0.000 2.313 55 F HA 0.613 5.142 4.527 0.003 0.000 0.369 55 F C 0.763 176.573 175.800 0.018 0.000 1.109 55 F CA -0.630 57.384 58.000 0.024 0.000 1.132 55 F CB 0.760 39.767 39.000 0.011 0.000 1.291 55 F HN 0.525 nan 8.300 nan 0.000 0.496 56 A N 4.933 127.691 122.820 -0.104 0.000 2.807 56 A HA 0.666 4.988 4.320 0.003 0.000 0.307 56 A C 0.375 177.955 177.584 -0.006 0.000 1.532 56 A CA 0.549 52.577 52.037 -0.016 0.000 1.215 56 A CB -0.762 18.211 19.000 -0.044 0.000 1.127 56 A HN 0.961 nan 8.150 nan 0.000 0.543 57 G N -0.078 108.820 108.800 0.163 0.000 2.490 57 G HA2 0.469 4.431 3.960 0.003 0.000 0.308 57 G HA3 0.469 4.431 3.960 0.003 0.000 0.308 57 G C -0.957 173.955 174.900 0.020 0.000 1.286 57 G CA -0.329 44.862 45.100 0.151 0.000 0.825 57 G HN 0.617 nan 8.290 nan 0.000 0.479 58 V N 1.959 121.735 119.914 -0.229 0.000 2.924 58 V HA 0.170 4.292 4.120 0.003 0.000 0.305 58 V C 1.838 177.607 176.094 -0.543 0.000 1.073 58 V CA 0.633 62.641 62.300 -0.487 0.000 1.098 58 V CB 1.481 32.728 31.823 -0.961 0.000 1.000 58 V HN 0.959 nan 8.190 nan 0.000 0.484 59 D N 3.382 123.537 120.400 -0.409 0.000 2.133 59 D HA -0.306 4.336 4.640 0.003 0.000 0.195 59 D C 1.710 177.850 176.300 -0.267 0.000 0.997 59 D CA 2.161 56.002 54.000 -0.264 0.000 0.840 59 D CB -0.322 40.397 40.800 -0.135 0.000 0.947 59 D HN 0.639 nan 8.370 nan 0.000 0.452 60 F N -0.378 119.503 119.950 -0.114 0.000 2.293 60 F HA 0.094 4.623 4.527 0.003 0.000 0.300 60 F C 2.281 177.966 175.800 -0.192 0.000 1.086 60 F CA 0.367 58.288 58.000 -0.132 0.000 1.375 60 F CB -0.685 38.247 39.000 -0.115 0.000 1.045 60 F HN -0.181 nan 8.300 nan 0.000 0.516 61 M N 1.009 120.434 119.600 -0.292 0.000 2.388 61 M HA 0.228 4.710 4.480 0.003 0.000 0.265 61 M C 2.376 178.159 176.300 -0.860 0.000 1.088 61 M CA 1.050 56.172 55.300 -0.297 0.000 1.134 61 M CB -1.230 31.279 32.600 -0.152 0.000 1.384 61 M HN 0.377 nan 8.290 nan 0.000 0.447 62 A N -0.008 122.259 122.820 -0.921 0.000 1.969 62 A HA -0.139 4.183 4.320 0.003 0.000 0.218 62 A C 2.036 179.341 177.584 -0.465 0.000 1.169 62 A CA 1.372 52.829 52.037 -0.967 0.000 0.635 62 A CB -0.524 18.231 19.000 -0.408 0.000 0.810 62 A HN 0.536 nan 8.150 nan 0.000 0.445 63 E N -0.754 119.279 120.200 -0.279 0.000 2.110 63 E HA -0.128 4.224 4.350 0.003 0.000 0.193 63 E C 2.004 178.530 176.600 -0.123 0.000 0.988 63 E CA 1.528 57.846 56.400 -0.137 0.000 0.804 63 E CB -0.307 29.359 29.700 -0.057 0.000 0.745 63 E HN 0.575 nan 8.360 nan 0.000 0.458 64 T N 0.962 115.432 114.554 -0.141 0.000 2.720 64 T HA -0.179 4.173 4.350 0.003 0.000 0.268 64 T C 1.984 176.630 174.700 -0.089 0.000 1.037 64 T CA 1.318 63.369 62.100 -0.083 0.000 1.144 64 T CB -0.206 68.635 68.868 -0.045 0.000 0.864 64 T HN 0.252 nan 8.240 nan 0.000 0.444 65 A N 1.351 124.066 122.820 -0.175 0.000 1.933 65 A HA -0.087 4.235 4.320 0.003 0.000 0.218 65 A C 2.178 179.735 177.584 -0.044 0.000 1.175 65 A CA 1.937 53.929 52.037 -0.076 0.000 0.628 65 A CB -0.438 18.522 19.000 -0.066 0.000 0.814 65 A HN 0.364 nan 8.150 nan 0.000 0.444 66 K N 0.398 120.754 120.400 -0.074 0.000 2.057 66 K HA 0.036 4.357 4.320 0.003 0.000 0.206 66 K C 1.568 178.152 176.600 -0.026 0.000 1.050 66 K CA 1.491 57.755 56.287 -0.039 0.000 0.935 66 K CB -0.600 31.872 32.500 -0.046 0.000 0.715 66 K HN 0.469 nan 8.250 nan 0.000 0.439 67 I N 0.607 121.158 120.570 -0.032 0.000 2.264 67 I HA -0.280 3.892 4.170 0.003 0.000 0.248 67 I C 1.931 178.040 176.117 -0.013 0.000 1.111 67 I CA 1.176 62.464 61.300 -0.021 0.000 1.382 67 I CB -0.201 37.787 38.000 -0.020 0.000 1.060 67 I HN 0.120 nan 8.210 nan 0.000 0.418 68 L N -0.019 121.198 121.223 -0.010 0.000 2.291 68 L HA -0.084 4.258 4.340 0.003 0.000 0.214 68 L C 0.016 176.886 176.870 -0.000 0.000 1.120 68 L CA 0.951 55.791 54.840 -0.001 0.000 0.799 68 L CB -0.379 41.684 42.059 0.006 0.000 0.925 68 L HN 0.298 nan 8.230 nan 0.000 0.446 69 N N -0.762 117.938 118.700 -0.001 0.000 2.765 69 N HA 0.120 4.862 4.740 0.003 0.000 0.277 69 N C -1.937 173.573 175.510 -0.001 0.000 1.750 69 N CA -0.904 52.147 53.050 0.002 0.000 0.827 69 N CB 0.799 39.292 38.487 0.010 0.000 1.200 69 N HN -0.097 nan 8.380 nan 0.000 0.494 70 P HA -0.156 nan 4.420 nan 0.000 0.218 70 P C -0.126 177.173 177.300 -0.003 0.000 1.148 70 P CA 1.324 64.421 63.100 -0.005 0.000 0.822 70 P CB 0.408 32.104 31.700 -0.007 0.000 0.784 71 D N -0.731 119.668 120.400 -0.002 0.000 2.325 71 D HA 0.082 4.724 4.640 0.003 0.000 0.225 71 D C 0.574 176.875 176.300 0.001 0.000 1.096 71 D CA 0.472 54.471 54.000 -0.001 0.000 0.844 71 D CB 0.381 41.180 40.800 -0.002 0.000 0.925 71 D HN 0.226 nan 8.370 nan 0.000 0.513 72 K N 0.449 120.851 120.400 0.003 0.000 2.281 72 K HA 0.431 4.753 4.320 0.003 0.000 0.242 72 K C -0.279 176.326 176.600 0.009 0.000 0.971 72 K CA -0.955 55.336 56.287 0.007 0.000 0.834 72 K CB 2.791 35.298 32.500 0.012 0.000 1.181 72 K HN -0.261 nan 8.250 nan 0.000 0.435 73 V N 2.042 121.963 119.914 0.011 0.000 2.461 73 V HA 0.204 4.326 4.120 0.003 0.000 0.275 73 V C -0.112 175.997 176.094 0.025 0.000 1.047 73 V CA -0.732 61.575 62.300 0.012 0.000 0.955 73 V CB 1.297 33.123 31.823 0.006 0.000 0.988 73 V HN 0.350 nan 8.190 nan 0.000 0.471 74 V N 7.115 127.045 119.914 0.027 0.000 2.409 74 V HA 0.482 4.604 4.120 0.003 0.000 0.291 74 V C -0.198 175.928 176.094 0.053 0.000 1.020 74 V CA -0.453 61.875 62.300 0.047 0.000 0.848 74 V CB 1.573 33.412 31.823 0.026 0.000 0.990 74 V HN 0.631 nan 8.190 nan 0.000 0.430 75 L N 5.620 126.889 121.223 0.077 0.000 2.329 75 L HA 0.644 4.986 4.340 0.003 0.000 0.279 75 L C -0.676 176.271 176.870 0.129 0.000 1.014 75 L CA -0.697 54.192 54.840 0.082 0.000 0.814 75 L CB 2.011 44.096 42.059 0.043 0.000 1.257 75 L HN 0.502 nan 8.230 nan 0.000 0.424 76 I N 5.090 125.750 120.570 0.150 0.000 2.362 76 I HA 0.416 4.588 4.170 0.003 0.000 0.289 76 I C -1.937 174.317 176.117 0.228 0.000 0.994 76 I CA -2.430 58.969 61.300 0.165 0.000 1.158 76 I CB 1.949 40.009 38.000 0.100 0.000 1.315 76 I HN 0.300 nan 8.210 nan 0.000 0.451 77 P HA -0.061 nan 4.420 nan 0.000 0.219 77 P C -0.026 177.467 177.300 0.322 0.000 1.146 77 P CA 0.954 64.174 63.100 0.200 0.000 0.808 77 P CB 0.246 32.015 31.700 0.116 0.000 0.779 92 E N 1.029 121.122 120.200 -0.179 0.000 2.110 92 E HA -0.177 4.175 4.350 0.003 0.000 0.193 92 E C 1.825 178.408 176.600 -0.029 0.000 0.988 92 E CA 2.203 58.525 56.400 -0.131 0.000 0.804 92 E CB -0.308 29.322 29.700 -0.117 0.000 0.745 92 E HN 0.791 nan 8.360 nan 0.000 0.458 93 H N -0.886 118.133 119.070 -0.085 0.000 2.456 93 H HA -0.034 4.522 4.556 0.000 0.000 0.296 93 H C 1.854 177.149 175.328 -0.055 0.000 1.079 93 H CA 0.972 56.988 56.048 -0.053 0.000 1.322 93 H CB 0.149 29.890 29.762 -0.034 0.000 1.388 93 H HN 0.223 nan 8.280 nan 0.000 0.538 94 I N 0.290 120.871 120.570 0.018 0.000 2.233 94 I HA -0.238 3.934 4.170 0.003 0.000 0.243 94 I C 2.042 178.135 176.117 -0.040 0.000 1.093 94 I CA 0.812 62.095 61.300 -0.028 0.000 1.380 94 I CB -0.132 37.803 38.000 -0.108 0.000 1.067 94 I HN 0.212 nan 8.210 nan 0.000 0.413 95 L N 0.462 121.615 121.223 -0.117 0.000 2.046 95 L HA -0.221 4.120 4.340 0.003 0.000 0.208 95 L C 2.625 179.495 176.870 -0.001 0.000 1.077 95 L CA 1.270 56.072 54.840 -0.064 0.000 0.747 95 L CB -0.561 41.438 42.059 -0.100 0.000 0.896 95 L HN 0.244 nan 8.230 nan 0.000 0.432 96 E N 0.678 120.885 120.200 0.012 0.000 2.077 96 E HA -0.198 4.154 4.350 0.003 0.000 0.193 96 E C 2.120 178.743 176.600 0.039 0.000 0.989 96 E CA 1.577 57.994 56.400 0.029 0.000 0.800 96 E CB -0.136 29.597 29.700 0.054 0.000 0.746 96 E HN 0.358 nan 8.360 nan 0.000 0.452 97 A N 0.309 123.165 122.820 0.061 0.000 1.972 97 A HA -0.151 4.171 4.320 0.003 0.000 0.219 97 A C 2.120 179.803 177.584 0.165 0.000 1.169 97 A CA 1.894 54.004 52.037 0.122 0.000 0.635 97 A CB -0.492 18.571 19.000 0.105 0.000 0.810 97 A HN 0.168 nan 8.150 nan 0.000 0.446 98 K N 0.132 120.594 120.400 0.104 0.000 2.103 98 K HA -0.001 4.321 4.320 0.003 0.000 0.204 98 K C 2.054 178.700 176.600 0.078 0.000 1.052 98 K CA 1.285 57.636 56.287 0.105 0.000 0.945 98 K CB -0.250 32.298 32.500 0.080 0.000 0.722 98 K HN 0.457 nan 8.250 nan 0.000 0.443 99 R N 0.062 120.586 120.500 0.040 0.000 2.115 99 R HA -0.004 4.338 4.340 0.003 0.000 0.230 99 R C 1.888 178.163 176.300 -0.041 0.000 1.111 99 R CA 1.310 57.413 56.100 0.006 0.000 0.976 99 R CB -0.032 30.267 30.300 -0.001 0.000 0.870 99 R HN 0.135 nan 8.270 nan 0.000 0.445 100 K N -0.695 119.660 120.400 -0.075 0.000 2.305 100 K HA -0.030 4.292 4.320 0.003 0.000 0.199 100 K C -0.183 176.120 176.600 -0.495 0.000 1.047 100 K CA 0.772 56.895 56.287 -0.274 0.000 0.976 100 K CB 0.422 32.740 32.500 -0.305 0.000 0.765 100 K HN 0.121 nan 8.250 nan 0.000 0.474 101 Y N -0.305 119.998 120.300 0.006 0.000 2.535 101 Y HA 0.221 4.772 4.550 0.002 0.000 0.351 101 Y C -2.244 173.663 175.900 0.012 0.000 1.050 101 Y CA -2.334 55.770 58.100 0.008 0.000 1.168 101 Y CB 1.294 39.760 38.460 0.009 0.000 1.116 101 Y HN -0.039 nan 8.280 nan 0.000 0.654 102 P HA -0.139 nan 4.420 nan 0.000 0.218 102 P C 0.874 178.220 177.300 0.076 0.000 1.148 102 P CA 1.604 64.747 63.100 0.072 0.000 0.822 102 P CB 0.450 32.172 31.700 0.037 0.000 0.784 103 N N -1.131 117.621 118.700 0.088 0.000 2.325 103 N HA 0.092 4.834 4.740 0.003 0.000 0.182 103 N C 0.605 176.151 175.510 0.061 0.000 1.088 103 N CA 0.109 53.198 53.050 0.065 0.000 0.879 103 N CB -0.056 38.464 38.487 0.055 0.000 0.983 103 N HN 0.039 nan 8.380 nan 0.000 0.471 104 A N 3.288 126.159 122.820 0.085 0.000 2.450 104 A HA 0.306 4.628 4.320 0.003 0.000 0.255 104 A C -2.057 175.546 177.584 0.031 0.000 1.096 104 A CA -0.990 51.070 52.037 0.038 0.000 0.778 104 A CB 0.058 19.060 19.000 0.004 0.000 1.031 104 A HN -0.008 nan 8.150 nan 0.000 0.494 105 P HA 0.234 nan 4.420 nan 0.000 0.275 105 P C -0.658 176.653 177.300 0.018 0.000 1.228 105 P CA -0.112 62.994 63.100 0.011 0.000 0.786 105 P CB 1.064 32.758 31.700 -0.010 0.000 0.927 106 V N 3.771 123.711 119.914 0.044 0.000 2.383 106 V HA 0.163 4.285 4.120 0.003 0.000 0.275 106 V C 0.484 176.620 176.094 0.071 0.000 1.036 106 V CA -0.478 61.865 62.300 0.070 0.000 0.889 106 V CB 1.434 33.317 31.823 0.100 0.000 0.985 106 V HN 0.270 nan 8.190 nan 0.000 0.459 107 V N 6.988 126.956 119.914 0.089 0.000 2.357 107 V HA 0.464 4.586 4.120 0.003 0.000 0.284 107 V C -0.378 175.889 176.094 0.288 0.000 1.018 107 V CA -0.509 61.842 62.300 0.084 0.000 0.841 107 V CB 1.483 33.212 31.823 -0.157 0.000 0.991 107 V HN 0.575 nan 8.190 nan 0.000 0.437 108 L N 5.241 126.607 121.223 0.239 0.000 2.322 108 L HA 0.489 4.831 4.340 0.003 0.000 0.281 108 L C -0.385 176.682 176.870 0.329 0.000 1.014 108 L CA -0.444 54.561 54.840 0.274 0.000 0.815 108 L CB 1.286 43.441 42.059 0.160 0.000 1.247 108 L HN 0.588 nan 8.230 nan 0.000 0.421 109 Y N 2.656 123.070 120.300 0.192 0.000 2.497 109 Y HA 0.085 4.636 4.550 0.002 0.000 0.334 109 Y C 1.385 177.266 175.900 -0.031 0.000 1.199 109 Y CA -0.313 57.859 58.100 0.121 0.000 1.425 109 Y CB 1.122 39.594 38.460 0.020 0.000 1.291 109 Y HN 0.486 nan 8.280 nan 0.000 0.562 110 V N 1.334 121.165 119.914 -0.137 0.000 2.688 110 V HA -0.238 3.884 4.120 0.003 0.000 0.256 110 V C 0.618 176.229 176.094 -0.805 0.000 1.084 110 V CA 1.681 63.809 62.300 -0.288 0.000 1.103 110 V CB -0.922 30.842 31.823 -0.099 0.000 0.688 110 V HN 0.717 nan 8.190 nan 0.000 0.480 111 N N 2.473 120.318 118.700 -1.425 0.000 2.971 111 N HA 0.334 5.076 4.740 0.003 0.000 0.294 111 N C -0.149 174.754 175.510 -1.010 0.000 1.210 111 N CA 0.732 52.530 53.050 -2.087 0.000 1.157 111 N CB -0.158 37.476 38.487 -1.422 0.000 1.450 111 N HN 0.923 nan 8.380 nan 0.000 0.527 112 S N -2.202 113.067 115.700 -0.717 0.000 2.611 112 S HA 0.470 4.942 4.470 0.003 0.000 0.268 112 S C -0.188 174.367 174.600 -0.076 0.000 1.156 112 S CA -1.160 56.894 58.200 -0.243 0.000 0.817 112 S CB 0.678 63.806 63.200 -0.121 0.000 1.122 112 S HN 0.245 nan 8.310 nan 0.000 0.466 113 T N -0.956 113.599 114.554 0.001 0.000 2.860 113 T HA 0.594 4.946 4.350 0.003 0.000 0.299 113 T C 1.613 176.337 174.700 0.040 0.000 1.045 113 T CA -0.176 61.949 62.100 0.042 0.000 1.071 113 T CB 0.537 69.433 68.868 0.047 0.000 0.985 113 T HN 1.426 nan 8.240 nan 0.000 0.537 114 A N 0.411 123.253 122.820 0.037 0.000 1.933 114 A HA -0.056 4.266 4.320 0.003 0.000 0.218 114 A C 2.301 179.901 177.584 0.027 0.000 1.175 114 A CA 1.748 53.799 52.037 0.023 0.000 0.628 114 A CB -1.069 17.936 19.000 0.008 0.000 0.814 114 A HN 1.053 nan 8.150 nan 0.000 0.444 115 E N -0.021 120.206 120.200 0.046 0.000 2.077 115 E HA -0.139 4.213 4.350 0.003 0.000 0.193 115 E C 2.076 178.774 176.600 0.163 0.000 0.989 115 E CA 1.091 57.536 56.400 0.074 0.000 0.800 115 E CB -0.258 29.504 29.700 0.103 0.000 0.746 115 E HN 0.539 nan 8.360 nan 0.000 0.452 116 A N 1.211 124.132 122.820 0.168 0.000 1.930 116 A HA -0.164 4.158 4.320 0.003 0.000 0.217 116 A C 2.006 179.710 177.584 0.199 0.000 1.175 116 A CA 1.470 53.644 52.037 0.229 0.000 0.627 116 A CB -0.316 18.755 19.000 0.117 0.000 0.815 116 A HN 0.149 nan 8.150 nan 0.000 0.443 117 K N -0.164 120.296 120.400 0.100 0.000 2.209 117 K HA -0.039 4.283 4.320 0.003 0.000 0.204 117 K C 2.053 178.673 176.600 0.033 0.000 1.048 117 K CA 0.889 57.216 56.287 0.066 0.000 0.940 117 K CB -0.280 32.240 32.500 0.033 0.000 0.729 117 K HN 0.455 nan 8.250 nan 0.000 0.451 118 A N 0.278 123.082 122.820 -0.027 0.000 2.067 118 A HA -0.135 4.187 4.320 0.003 0.000 0.219 118 A C 1.215 178.653 177.584 -0.244 0.000 1.158 118 A CA 1.093 53.027 52.037 -0.171 0.000 0.661 118 A CB -0.397 18.426 19.000 -0.296 0.000 0.801 118 A HN 0.299 nan 8.150 nan 0.000 0.452 119 Y N -0.754 119.561 120.300 0.025 0.000 2.457 119 Y HA 0.497 5.050 4.550 0.005 0.000 0.263 119 Y C 1.318 177.240 175.900 0.036 0.000 1.164 119 Y CA -0.156 57.962 58.100 0.031 0.000 1.274 119 Y CB -0.093 38.389 38.460 0.035 0.000 1.097 119 Y HN 0.299 nan 8.280 nan 0.000 0.523 120 A N -0.049 122.858 122.820 0.144 0.000 2.293 120 A HA 0.250 4.572 4.320 0.003 0.000 0.302 120 A C 0.699 178.323 177.584 0.067 0.000 1.119 120 A CA -0.398 51.705 52.037 0.110 0.000 0.823 120 A CB 0.524 19.584 19.000 0.101 0.000 1.097 120 A HN 0.272 nan 8.150 nan 0.000 0.491 121 D N -0.456 119.979 120.400 0.057 0.000 2.240 121 D HA 0.132 4.774 4.640 0.003 0.000 0.206 121 D C 0.050 176.365 176.300 0.025 0.000 0.963 121 D CA 1.409 55.429 54.000 0.034 0.000 0.863 121 D CB 0.778 41.594 40.800 0.027 0.000 0.973 121 D HN 0.263 nan 8.370 nan 0.000 0.501 122 V N 0.320 120.252 119.914 0.030 0.000 3.098 122 V HA 0.282 4.404 4.120 0.003 0.000 0.294 122 V C -1.116 175.004 176.094 0.044 0.000 1.351 122 V CA -0.552 61.763 62.300 0.025 0.000 0.999 122 V CB 2.139 33.964 31.823 0.004 0.000 1.104 122 V HN 0.168 nan 8.190 nan 0.000 0.438 123 T N 2.344 116.930 114.554 0.054 0.000 2.936 123 T HA 0.901 5.252 4.350 0.003 0.000 0.282 123 T C -0.316 174.443 174.700 0.098 0.000 1.003 123 T CA -0.113 62.041 62.100 0.090 0.000 1.005 123 T CB 1.677 70.594 68.868 0.082 0.000 1.097 123 T HN 1.823 nan 8.240 nan 0.000 0.532 124 V N -1.807 118.212 119.914 0.174 0.000 3.114 124 V HA 0.931 5.053 4.120 0.003 0.000 0.308 124 V C -0.166 176.136 176.094 0.347 0.000 1.168 124 V CA -0.613 61.803 62.300 0.193 0.000 1.015 124 V CB 1.371 33.267 31.823 0.121 0.000 1.050 124 V HN 1.402 nan 8.190 nan 0.000 0.433 125 T N -1.269 113.472 114.554 0.311 0.000 2.905 125 T HA 0.493 4.845 4.350 0.003 0.000 0.283 125 T C 0.913 175.837 174.700 0.373 0.000 1.031 125 T CA 0.163 62.519 62.100 0.427 0.000 1.002 125 T CB 1.461 70.497 68.868 0.280 0.000 1.200 125 T HN 0.788 nan 8.240 nan 0.000 0.560 126 S N 0.078 116.022 115.700 0.406 0.000 2.399 126 S HA 0.013 4.485 4.470 0.003 0.000 0.231 126 S C 2.310 176.975 174.600 0.109 0.000 1.022 126 S CA 1.010 59.319 58.200 0.181 0.000 0.983 126 S CB -0.852 62.429 63.200 0.135 0.000 0.803 126 S HN 0.862 nan 8.310 nan 0.000 0.480 127 A N 2.600 125.497 122.820 0.129 0.000 1.968 127 A HA -0.065 4.257 4.320 0.003 0.000 0.217 127 A C 1.653 179.292 177.584 0.092 0.000 1.169 127 A CA 1.485 53.577 52.037 0.091 0.000 0.638 127 A CB -0.330 18.724 19.000 0.090 0.000 0.812 127 A HN 0.647 nan 8.150 nan 0.000 0.446 128 N N -1.110 117.651 118.700 0.101 0.000 2.171 128 N HA 0.329 5.071 4.740 0.003 0.000 0.212 128 N C 1.101 176.638 175.510 0.045 0.000 1.184 128 N CA 0.779 53.871 53.050 0.069 0.000 0.888 128 N CB -0.333 38.192 38.487 0.063 0.000 1.038 128 N HN 0.184 nan 8.380 nan 0.000 0.517 129 A N 0.863 123.724 122.820 0.068 0.000 1.892 129 A HA -0.118 4.204 4.320 0.003 0.000 0.218 129 A C 2.088 179.628 177.584 -0.074 0.000 1.188 129 A CA 2.105 54.142 52.037 0.001 0.000 0.631 129 A CB -0.947 18.109 19.000 0.094 0.000 0.822 129 A HN 0.119 nan 8.150 nan 0.000 0.447 130 V N 0.134 120.032 119.914 -0.025 0.000 2.261 130 V HA -0.289 3.833 4.120 0.003 0.000 0.246 130 V C 2.411 178.457 176.094 -0.080 0.000 1.047 130 V CA 2.349 64.596 62.300 -0.088 0.000 1.015 130 V CB -1.065 30.702 31.823 -0.093 0.000 0.642 130 V HN 0.696 nan 8.190 nan 0.000 0.446 131 E N 0.133 120.309 120.200 -0.040 0.000 2.049 131 E HA -0.217 4.135 4.350 0.003 0.000 0.198 131 E C 2.219 178.790 176.600 -0.048 0.000 1.007 131 E CA 1.768 58.148 56.400 -0.034 0.000 0.809 131 E CB -0.424 29.271 29.700 -0.008 0.000 0.749 131 E HN 0.450 nan 8.360 nan 0.000 0.450 132 V N 1.093 120.976 119.914 -0.053 0.000 2.343 132 V HA -0.216 3.906 4.120 0.003 0.000 0.247 132 V C 2.353 178.387 176.094 -0.100 0.000 1.051 132 V CA 1.356 63.617 62.300 -0.065 0.000 1.036 132 V CB -0.324 31.463 31.823 -0.060 0.000 0.654 132 V HN 0.136 nan 8.190 nan 0.000 0.451 133 V N -0.285 119.540 119.914 -0.148 0.000 2.427 133 V HA -0.236 3.886 4.120 0.003 0.000 0.248 133 V C 2.364 178.383 176.094 -0.125 0.000 1.051 133 V CA 1.811 64.005 62.300 -0.177 0.000 1.048 133 V CB -0.693 30.976 31.823 -0.258 0.000 0.666 133 V HN 0.545 nan 8.190 nan 0.000 0.456 134 K N -0.024 120.313 120.400 -0.104 0.000 2.283 134 K HA -0.109 4.213 4.320 0.003 0.000 0.202 134 K C 1.920 178.482 176.600 -0.063 0.000 1.048 134 K CA 0.939 57.177 56.287 -0.082 0.000 0.948 134 K CB -0.111 32.346 32.500 -0.072 0.000 0.742 134 K HN 0.412 nan 8.250 nan 0.000 0.458 135 K N 0.550 120.915 120.400 -0.059 0.000 2.444 135 K HA 0.108 4.430 4.320 0.003 0.000 0.193 135 K C 0.091 176.664 176.600 -0.044 0.000 1.024 135 K CA 0.095 56.355 56.287 -0.044 0.000 1.077 135 K CB 0.202 32.680 32.500 -0.036 0.000 0.833 135 K HN 0.066 nan 8.250 nan 0.000 0.517 136 L N 1.686 122.875 121.223 -0.057 0.000 2.290 136 L HA 0.048 4.390 4.340 0.003 0.000 0.284 136 L C 1.039 177.882 176.870 -0.045 0.000 1.078 136 L CA -0.456 54.352 54.840 -0.052 0.000 0.815 136 L CB 0.883 42.901 42.059 -0.069 0.000 1.162 136 L HN 0.064 nan 8.230 nan 0.000 0.435 137 D N 1.059 121.439 120.400 -0.033 0.000 2.103 137 D HA -0.153 4.489 4.640 0.003 0.000 0.190 137 D C 1.127 177.410 176.300 -0.029 0.000 0.997 137 D CA 1.092 55.076 54.000 -0.027 0.000 0.833 137 D CB 0.166 40.955 40.800 -0.017 0.000 0.961 137 D HN 0.547 nan 8.370 nan 0.000 0.447 138 S N 0.486 116.170 115.700 -0.027 0.000 2.599 138 S HA -0.161 4.311 4.470 0.003 0.000 0.303 138 S C 0.682 175.258 174.600 -0.041 0.000 1.267 138 S CA 0.090 58.274 58.200 -0.027 0.000 1.055 138 S CB 0.807 63.993 63.200 -0.025 0.000 0.790 138 S HN 0.113 nan 8.310 nan 0.000 0.500 139 D N 2.573 122.951 120.400 -0.036 0.000 2.348 139 D HA 0.104 4.746 4.640 0.003 0.000 0.211 139 D C -0.148 176.115 176.300 -0.062 0.000 0.998 139 D CA 0.299 54.272 54.000 -0.045 0.000 0.873 139 D CB 0.319 41.101 40.800 -0.031 0.000 0.925 139 D HN 0.283 nan 8.370 nan 0.000 0.524 140 V N 1.076 120.948 119.914 -0.069 0.000 2.448 140 V HA 0.481 4.603 4.120 0.003 0.000 0.295 140 V C -0.362 175.656 176.094 -0.127 0.000 1.025 140 V CA -0.884 61.343 62.300 -0.122 0.000 0.859 140 V CB 1.943 33.681 31.823 -0.142 0.000 0.988 140 V HN -0.169 nan 8.190 nan 0.000 0.431 141 V N 5.692 125.521 119.914 -0.142 0.000 2.638 141 V HA 0.497 4.619 4.120 0.003 0.000 0.306 141 V C -0.233 175.813 176.094 -0.080 0.000 1.052 141 V CA -0.548 61.690 62.300 -0.104 0.000 0.885 141 V CB 2.205 33.962 31.823 -0.110 0.000 0.999 141 V HN 0.701 nan 8.190 nan 0.000 0.424 142 I N 5.126 125.674 120.570 -0.037 0.000 2.396 142 I HA 0.375 4.547 4.170 0.003 0.000 0.289 142 I C -0.621 175.588 176.117 0.154 0.000 1.056 142 I CA 0.252 61.565 61.300 0.022 0.000 1.365 142 I CB 0.416 38.441 38.000 0.041 0.000 1.407 142 I HN 0.566 nan 8.210 nan 0.000 0.509 143 F N 5.247 125.176 119.950 -0.036 0.000 2.561 143 F HA 0.745 5.276 4.527 0.005 0.000 0.313 143 F C -0.058 175.744 175.800 0.003 0.000 1.126 143 F CA -0.397 57.595 58.000 -0.014 0.000 0.918 143 F CB 1.993 40.975 39.000 -0.030 0.000 1.199 143 F HN 0.516 nan 8.300 nan 0.000 0.444 144 G N 4.395 113.196 108.800 0.002 0.000 2.550 144 G HA2 0.390 4.352 3.960 0.003 0.000 0.293 144 G HA3 0.390 4.352 3.960 0.003 0.000 0.293 144 G C -3.112 171.737 174.900 -0.085 0.000 1.402 144 G CA -0.900 44.093 45.100 -0.177 0.000 0.784 144 G HN 0.274 nan 8.290 nan 0.000 0.482 145 P HA 0.168 nan 4.420 nan 0.000 0.267 145 P C -0.486 176.756 177.300 -0.097 0.000 1.289 145 P CA 0.159 63.219 63.100 -0.066 0.000 0.866 145 P CB 0.791 32.483 31.700 -0.012 0.000 1.309 146 D N 1.502 121.814 120.400 -0.147 0.000 2.339 146 D HA 0.023 4.665 4.640 0.003 0.000 0.241 146 D C 1.088 177.253 176.300 -0.226 0.000 1.183 146 D CA -0.090 53.832 54.000 -0.130 0.000 0.859 146 D CB 1.165 41.915 40.800 -0.083 0.000 1.067 146 D HN -0.054 nan 8.370 nan 0.000 0.484 147 K N 3.903 124.232 120.400 -0.118 0.000 2.097 147 K HA -0.154 4.168 4.320 0.003 0.000 0.206 147 K C 1.130 177.708 176.600 -0.037 0.000 1.049 147 K CA 0.937 57.173 56.287 -0.084 0.000 0.933 147 K CB 0.240 32.720 32.500 -0.034 0.000 0.717 147 K HN 0.330 nan 8.250 nan 0.000 0.442 148 N N 1.134 119.821 118.700 -0.021 0.000 2.188 148 N HA -0.151 4.591 4.740 0.003 0.000 0.184 148 N C 1.718 177.269 175.510 0.069 0.000 1.018 148 N CA 0.784 53.852 53.050 0.029 0.000 0.858 148 N CB -0.252 38.252 38.487 0.028 0.000 0.989 148 N HN 0.177 nan 8.380 nan 0.000 0.426 149 L N 1.156 122.360 121.223 -0.032 0.000 2.156 149 L HA 0.100 4.442 4.340 0.003 0.000 0.208 149 L C 2.042 178.984 176.870 0.120 0.000 1.095 149 L CA 1.135 55.973 54.840 -0.003 0.000 0.770 149 L CB -0.779 41.116 42.059 -0.273 0.000 0.914 149 L HN 0.080 nan 8.230 nan 0.000 0.439 150 A N -1.270 121.500 122.820 -0.083 0.000 1.902 150 A HA -0.277 4.045 4.320 0.003 0.000 0.217 150 A C 2.398 180.087 177.584 0.175 0.000 1.181 150 A CA 1.685 53.749 52.037 0.046 0.000 0.623 150 A CB -1.063 17.849 19.000 -0.146 0.000 0.818 150 A HN 0.710 nan 8.150 nan 0.000 0.443 151 H N -1.991 117.120 119.070 0.069 0.000 2.357 151 H HA -0.188 4.370 4.556 0.003 0.000 0.301 151 H C 1.938 177.335 175.328 0.115 0.000 1.082 151 H CA 2.052 58.146 56.048 0.076 0.000 1.342 151 H CB -0.462 29.336 29.762 0.062 0.000 1.389 151 H HN 0.630 nan 8.280 nan 0.000 0.511 152 Y N 0.895 121.313 120.300 0.197 0.000 2.181 152 Y HA -0.209 4.343 4.550 0.003 0.000 0.288 152 Y C 2.625 178.549 175.900 0.041 0.000 1.146 152 Y CA 1.717 59.893 58.100 0.127 0.000 1.164 152 Y CB -0.263 38.257 38.460 0.100 0.000 0.982 152 Y HN -0.008 nan 8.280 nan 0.000 0.515 153 V N 0.471 120.396 119.914 0.019 0.000 2.295 153 V HA -0.333 3.789 4.120 0.003 0.000 0.246 153 V C 2.673 178.677 176.094 -0.151 0.000 1.049 153 V CA 1.737 63.976 62.300 -0.102 0.000 1.024 153 V CB -1.470 30.398 31.823 0.075 0.000 0.648 153 V HN 0.592 nan 8.190 nan 0.000 0.447 154 A N -0.116 122.647 122.820 -0.095 0.000 1.908 154 A HA -0.300 4.022 4.320 0.003 0.000 0.218 154 A C 2.356 179.823 177.584 -0.195 0.000 1.181 154 A CA 2.365 54.320 52.037 -0.137 0.000 0.627 154 A CB -0.514 18.401 19.000 -0.142 0.000 0.818 154 A HN 0.542 nan 8.150 nan 0.000 0.445 155 K N -1.358 118.886 120.400 -0.259 0.000 2.097 155 K HA -0.088 4.234 4.320 0.003 0.000 0.205 155 K C 1.797 178.273 176.600 -0.207 0.000 1.050 155 K CA 1.506 57.656 56.287 -0.228 0.000 0.938 155 K CB -0.166 32.213 32.500 -0.200 0.000 0.718 155 K HN 0.352 nan 8.250 nan 0.000 0.442 156 M N 0.495 119.917 119.600 -0.298 0.000 2.388 156 M HA -0.035 4.447 4.480 0.003 0.000 0.265 156 M C 2.037 178.218 176.300 -0.198 0.000 1.088 156 M CA 1.375 56.502 55.300 -0.289 0.000 1.134 156 M CB -0.302 32.008 32.600 -0.483 0.000 1.384 156 M HN 0.312 nan 8.290 nan 0.000 0.447 157 T N -3.710 110.735 114.554 -0.182 0.000 3.023 157 T HA 0.329 4.681 4.350 0.003 0.000 0.249 157 T C 1.423 176.058 174.700 -0.108 0.000 1.050 157 T CA 0.838 62.856 62.100 -0.136 0.000 1.088 157 T CB 0.089 68.873 68.868 -0.139 0.000 0.946 157 T HN 0.486 nan 8.240 nan 0.000 0.480 158 G N 1.768 110.501 108.800 -0.111 0.000 2.160 158 G HA2 -0.212 3.750 3.960 0.003 0.000 0.244 158 G HA3 -0.212 3.750 3.960 0.003 0.000 0.244 158 G C -0.146 174.707 174.900 -0.079 0.000 1.022 158 G CA 0.317 45.364 45.100 -0.088 0.000 0.741 158 G HN 0.707 nan 8.290 nan 0.000 0.508 159 K N -0.596 119.751 120.400 -0.087 0.000 2.245 159 K HA 0.563 4.885 4.320 0.003 0.000 0.234 159 K C 0.444 176.997 176.600 -0.078 0.000 1.021 159 K CA -0.945 55.294 56.287 -0.079 0.000 0.898 159 K CB 1.443 33.890 32.500 -0.088 0.000 1.163 159 K HN 0.120 nan 8.250 nan 0.000 0.459 160 K N 1.405 121.758 120.400 -0.079 0.000 2.326 160 K HA 0.131 4.453 4.320 0.003 0.000 0.275 160 K C -0.779 175.766 176.600 -0.091 0.000 1.018 160 K CA -0.367 55.869 56.287 -0.085 0.000 0.962 160 K CB 0.369 32.810 32.500 -0.098 0.000 0.953 160 K HN 0.289 nan 8.250 nan 0.000 0.475 161 I N 5.739 126.265 120.570 -0.074 0.000 2.291 161 I HA 0.169 4.341 4.170 0.003 0.000 0.290 161 I C -0.332 175.746 176.117 -0.065 0.000 1.050 161 I CA -0.132 61.143 61.300 -0.042 0.000 1.245 161 I CB 0.878 38.865 38.000 -0.023 0.000 1.405 161 I HN 0.388 nan 8.210 nan 0.000 0.478 162 I N 7.782 128.310 120.570 -0.070 0.000 2.934 162 I HA 0.344 4.516 4.170 0.003 0.000 0.312 162 I C -2.349 173.755 176.117 -0.021 0.000 1.342 162 I CA -1.957 59.277 61.300 -0.111 0.000 0.946 162 I CB -0.241 37.571 38.000 -0.314 0.000 2.034 162 I HN 0.243 nan 8.210 nan 0.000 0.604 163 P HA 0.193 nan 4.420 nan 0.000 0.270 163 P C -0.007 177.278 177.300 -0.026 0.000 1.223 163 P CA 0.179 63.265 63.100 -0.023 0.000 0.785 163 P CB 1.609 33.286 31.700 -0.039 0.000 0.923 177 T N -1.472 113.279 114.554 0.329 0.000 2.858 177 T HA 0.631 4.983 4.350 0.003 0.000 0.285 177 T C 0.685 175.496 174.700 0.185 0.000 1.052 177 T CA -0.931 61.286 62.100 0.195 0.000 1.009 177 T CB 1.358 70.301 68.868 0.124 0.000 1.241 177 T HN 0.557 nan 8.240 nan 0.000 0.542 178 L N 0.146 121.435 121.223 0.110 0.000 2.265 178 L HA 0.008 4.350 4.340 0.003 0.000 0.215 178 L C 2.329 179.255 176.870 0.094 0.000 1.117 178 L CA 1.523 56.412 54.840 0.082 0.000 0.782 178 L CB -0.542 41.544 42.059 0.045 0.000 0.914 178 L HN 0.802 nan 8.230 nan 0.000 0.441 179 D N -0.084 120.376 120.400 0.101 0.000 2.183 179 D HA -0.188 4.454 4.640 0.003 0.000 0.203 179 D C 1.736 178.109 176.300 0.121 0.000 0.969 179 D CA 1.022 55.076 54.000 0.090 0.000 0.842 179 D CB 0.169 41.014 40.800 0.075 0.000 0.957 179 D HN 0.211 nan 8.370 nan 0.000 0.484 180 D N -0.380 120.130 120.400 0.184 0.000 2.123 180 D HA -0.095 4.547 4.640 0.003 0.000 0.200 180 D C 2.240 178.714 176.300 0.290 0.000 0.976 180 D CA 0.550 54.686 54.000 0.226 0.000 0.831 180 D CB 0.018 41.018 40.800 0.333 0.000 0.974 180 D HN 0.163 nan 8.370 nan 0.000 0.469 181 V N 1.847 121.952 119.914 0.318 0.000 2.343 181 V HA -0.190 3.932 4.120 0.003 0.000 0.247 181 V C 2.436 178.621 176.094 0.153 0.000 1.051 181 V CA 1.511 63.967 62.300 0.260 0.000 1.036 181 V CB -0.272 31.582 31.823 0.052 0.000 0.654 181 V HN 0.089 nan 8.190 nan 0.000 0.451 182 E N 0.163 120.423 120.200 0.100 0.000 2.047 182 E HA -0.146 4.205 4.350 0.003 0.000 0.191 182 E C 2.406 179.029 176.600 0.040 0.000 0.987 182 E CA 1.010 57.442 56.400 0.054 0.000 0.799 182 E CB -0.328 29.395 29.700 0.038 0.000 0.752 182 E HN 0.541 nan 8.360 nan 0.000 0.449 183 R N 0.558 121.088 120.500 0.049 0.000 2.105 183 R HA -0.081 4.261 4.340 0.003 0.000 0.239 183 R C 2.299 178.592 176.300 -0.013 0.000 1.135 183 R CA 1.234 57.342 56.100 0.013 0.000 0.967 183 R CB -0.321 29.996 30.300 0.028 0.000 0.861 183 R HN 0.104 nan 8.270 nan 0.000 0.442 184 A N 1.476 124.331 122.820 0.057 0.000 1.898 184 A HA -0.169 4.153 4.320 0.003 0.000 0.216 184 A C 1.898 179.502 177.584 0.033 0.000 1.181 184 A CA 1.301 53.391 52.037 0.088 0.000 0.620 184 A CB -0.202 18.941 19.000 0.239 0.000 0.819 184 A HN 0.196 nan 8.150 nan 0.000 0.442 185 K N -0.362 120.063 120.400 0.042 0.000 2.148 185 K HA -0.079 4.242 4.320 0.003 0.000 0.204 185 K C 1.946 178.511 176.600 -0.058 0.000 1.050 185 K CA 1.090 57.382 56.287 0.008 0.000 0.942 185 K CB -0.068 32.441 32.500 0.015 0.000 0.724 185 K HN 0.208 nan 8.250 nan 0.000 0.446 186 K N 1.034 121.388 120.400 -0.077 0.000 2.026 186 K HA -0.082 4.240 4.320 0.003 0.000 0.208 186 K C 2.117 178.601 176.600 -0.194 0.000 1.048 186 K CA 1.212 57.437 56.287 -0.104 0.000 0.929 186 K CB -0.263 32.189 32.500 -0.079 0.000 0.713 186 K HN 0.190 nan 8.250 nan 0.000 0.439 187 L N 0.165 121.179 121.223 -0.348 0.000 2.131 187 L HA -0.086 4.256 4.340 0.003 0.000 0.206 187 L C 0.623 176.983 176.870 -0.849 0.000 1.087 187 L CA 0.847 55.298 54.840 -0.649 0.000 0.767 187 L CB -0.200 41.297 42.059 -0.937 0.000 0.917 187 L HN 0.204 nan 8.230 nan 0.000 0.441 188 H N -0.494 118.446 119.070 -0.215 0.000 2.336 188 H HA 0.205 4.763 4.556 0.003 0.000 0.230 188 H C -1.765 173.498 175.328 -0.108 0.000 1.426 188 H CA -1.874 54.013 56.048 -0.267 0.000 1.359 188 H CB 0.247 29.674 29.762 -0.559 0.000 1.555 188 H HN 0.057 nan 8.280 nan 0.000 0.512 189 P HA -0.196 nan 4.420 nan 0.000 0.217 189 P C 0.608 177.938 177.300 0.050 0.000 1.148 189 P CA 1.302 64.405 63.100 0.004 0.000 0.834 189 P CB 0.447 32.139 31.700 -0.013 0.000 0.783 190 N N -0.979 117.772 118.700 0.085 0.000 2.280 190 N HA 0.209 4.951 4.740 0.003 0.000 0.192 190 N C 0.381 176.073 175.510 0.303 0.000 1.109 190 N CA -0.377 52.774 53.050 0.168 0.000 0.855 190 N CB 0.114 38.680 38.487 0.132 0.000 0.974 190 N HN 0.128 nan 8.380 nan 0.000 0.482 191 A N 0.944 123.892 122.820 0.213 0.000 2.354 191 A HA 0.306 4.628 4.320 0.003 0.000 0.269 191 A C 0.210 177.858 177.584 0.107 0.000 1.109 191 A CA -0.203 51.977 52.037 0.238 0.000 0.800 191 A CB 0.644 19.795 19.000 0.251 0.000 1.045 191 A HN 0.113 nan 8.150 nan 0.000 0.489 192 K N 0.327 120.683 120.400 -0.075 0.000 2.109 192 K HA 0.569 4.891 4.320 0.003 0.000 0.243 192 K C -1.264 175.440 176.600 0.174 0.000 1.006 192 K CA -0.575 55.568 56.287 -0.239 0.000 0.917 192 K CB 0.739 32.729 32.500 -0.849 0.000 1.081 192 K HN 0.448 nan 8.250 nan 0.000 0.468 193 L N 1.949 123.305 121.223 0.222 0.000 2.313 193 L HA 0.415 4.757 4.340 0.003 0.000 0.283 193 L C -0.407 176.669 176.870 0.344 0.000 1.013 193 L CA -0.019 55.002 54.840 0.302 0.000 0.816 193 L CB 1.368 43.440 42.059 0.023 0.000 1.236 193 L HN 0.477 nan 8.230 nan 0.000 0.419 194 M N 5.173 124.990 119.600 0.362 0.000 2.088 194 M HA 0.544 5.026 4.480 0.003 0.000 0.346 194 M C -0.807 175.575 176.300 0.136 0.000 1.111 194 M CA -0.106 55.285 55.300 0.152 0.000 1.017 194 M CB 1.153 33.766 32.600 0.022 0.000 1.568 194 M HN 0.377 nan 8.290 nan 0.000 0.445 195 I N 2.004 122.591 120.570 0.029 0.000 2.509 195 I HA 0.341 4.513 4.170 0.003 0.000 0.293 195 I C -0.039 176.098 176.117 0.033 0.000 1.020 195 I CA -0.873 60.438 61.300 0.019 0.000 1.088 195 I CB 1.855 39.763 38.000 -0.153 0.000 1.267 195 I HN 0.636 nan 8.210 nan 0.000 0.430 196 H N 7.843 126.948 119.070 0.058 0.000 2.582 196 H HA 0.206 4.764 4.556 0.003 0.000 0.345 196 H C -1.776 173.531 175.328 -0.036 0.000 1.104 196 H CA -1.536 54.542 56.048 0.050 0.000 1.390 196 H CB 2.110 31.978 29.762 0.176 0.000 1.461 196 H HN 0.332 nan 8.280 nan 0.000 0.551 197 P HA -0.092 nan 4.420 nan 0.000 0.231 197 P C 0.553 177.869 177.300 0.027 0.000 1.158 197 P CA 0.956 63.870 63.100 -0.309 0.000 0.763 197 P CB 0.234 31.590 31.700 -0.573 0.000 0.805 198 E N -1.111 119.300 120.200 0.351 0.000 2.481 198 E HA 0.013 4.365 4.350 0.003 0.000 0.195 198 E C 0.358 177.067 176.600 0.182 0.000 1.047 198 E CA -0.136 56.426 56.400 0.269 0.000 0.867 198 E CB 0.001 29.890 29.700 0.315 0.000 0.858 198 E HN 0.269 nan 8.360 nan 0.000 0.513 199 C N 2.202 121.619 119.300 0.195 0.000 2.604 199 C HA 0.135 4.597 4.460 0.003 0.000 0.396 199 C C 0.970 176.009 174.990 0.082 0.000 1.282 199 C CA -1.349 57.778 59.018 0.181 0.000 2.292 199 C CB -0.162 27.715 27.740 0.228 0.000 2.633 199 C HN 0.344 nan 8.230 nan 0.000 0.620 200 I N 1.913 122.521 120.570 0.064 0.000 2.948 200 I HA 0.125 4.296 4.170 0.003 0.000 0.290 200 I C -1.793 174.286 176.117 -0.064 0.000 1.226 200 I CA -1.691 59.604 61.300 -0.009 0.000 1.413 200 I CB -0.961 37.039 38.000 -0.001 0.000 1.352 200 I HN 0.389 nan 8.210 nan 0.000 0.597 201 P HA -0.197 nan 4.420 nan 0.000 0.216 201 P C 1.391 178.614 177.300 -0.128 0.000 1.157 201 P CA 2.226 65.144 63.100 -0.303 0.000 0.880 201 P CB 0.131 31.416 31.700 -0.692 0.000 0.791 202 E N -0.799 119.349 120.200 -0.087 0.000 2.070 202 E HA -0.157 4.195 4.350 0.003 0.000 0.197 202 E C 1.980 178.557 176.600 -0.038 0.000 1.004 202 E CA 1.318 57.693 56.400 -0.041 0.000 0.805 202 E CB -0.773 28.916 29.700 -0.019 0.000 0.744 202 E HN 0.072 nan 8.360 nan 0.000 0.451 203 V N 1.313 121.207 119.914 -0.034 0.000 2.358 203 V HA -0.264 3.858 4.120 0.003 0.000 0.246 203 V C 2.302 178.328 176.094 -0.112 0.000 1.047 203 V CA 1.742 63.998 62.300 -0.074 0.000 1.035 203 V CB -0.524 31.290 31.823 -0.016 0.000 0.658 203 V HN 0.258 nan 8.190 nan 0.000 0.452 204 Q N -0.212 119.549 119.800 -0.064 0.000 2.152 204 Q HA -0.288 4.054 4.340 0.003 0.000 0.206 204 Q C 2.244 178.227 176.000 -0.028 0.000 0.985 204 Q CA 2.044 57.819 55.803 -0.047 0.000 0.863 204 Q CB -0.233 28.512 28.738 0.012 0.000 0.904 204 Q HN 0.719 nan 8.270 nan 0.000 0.422 205 E N 0.343 120.534 120.200 -0.015 0.000 2.160 205 E HA -0.152 4.200 4.350 0.003 0.000 0.195 205 E C 1.583 178.163 176.600 -0.034 0.000 0.991 205 E CA 0.667 57.066 56.400 -0.002 0.000 0.810 205 E CB 0.085 29.787 29.700 0.003 0.000 0.742 205 E HN 0.106 nan 8.360 nan 0.000 0.466 206 K N 0.415 120.770 120.400 -0.075 0.000 2.487 206 K HA 0.156 4.478 4.320 0.003 0.000 0.192 206 K C 0.372 176.895 176.600 -0.128 0.000 1.027 206 K CA 0.015 56.242 56.287 -0.100 0.000 1.054 206 K CB 0.248 32.672 32.500 -0.126 0.000 0.824 206 K HN 0.017 nan 8.250 nan 0.000 0.510 207 A N 1.383 124.131 122.820 -0.121 0.000 2.407 207 A HA 0.055 4.376 4.320 0.003 0.000 0.248 207 A C 0.723 178.283 177.584 -0.039 0.000 1.082 207 A CA -0.115 51.858 52.037 -0.105 0.000 0.785 207 A CB 0.379 19.322 19.000 -0.094 0.000 1.020 207 A HN 0.097 nan 8.150 nan 0.000 0.489 208 D N -0.026 120.378 120.400 0.007 0.000 2.216 208 D HA 0.110 4.752 4.640 0.003 0.000 0.208 208 D C 0.494 176.844 176.300 0.082 0.000 0.960 208 D CA 1.499 55.518 54.000 0.031 0.000 0.861 208 D CB 0.188 41.017 40.800 0.048 0.000 0.985 208 D HN 0.682 nan 8.370 nan 0.000 0.493 209 I N -1.824 118.809 120.570 0.104 0.000 2.656 209 I HA 0.431 4.603 4.170 0.003 0.000 0.292 209 I C -1.352 174.761 176.117 -0.006 0.000 1.144 209 I CA -0.908 60.429 61.300 0.061 0.000 1.038 209 I CB 2.579 40.615 38.000 0.060 0.000 1.244 209 I HN -0.343 nan 8.210 nan 0.000 0.420 210 I N 5.494 126.044 120.570 -0.034 0.000 2.389 210 I HA 0.872 5.044 4.170 0.003 0.000 0.288 210 I C 0.056 176.074 176.117 -0.165 0.000 0.999 210 I CA -0.391 60.822 61.300 -0.146 0.000 1.129 210 I CB 1.659 39.515 38.000 -0.240 0.000 1.288 210 I HN 0.933 nan 8.210 nan 0.000 0.444 211 A N 4.078 126.772 122.820 -0.211 0.000 2.566 211 A HA 0.674 4.996 4.320 0.003 0.000 0.290 211 A C -0.427 177.004 177.584 -0.254 0.000 1.071 211 A CA -0.558 51.370 52.037 -0.181 0.000 0.658 211 A CB 1.414 20.358 19.000 -0.094 0.000 1.285 211 A HN 0.659 nan 8.150 nan 0.000 0.427 212 S N -0.473 115.122 115.700 -0.175 0.000 2.634 212 S HA 0.391 4.863 4.470 0.003 0.000 0.261 212 S C 1.427 176.037 174.600 0.018 0.000 1.271 212 S CA 0.650 58.788 58.200 -0.104 0.000 0.985 212 S CB 0.440 63.662 63.200 0.036 0.000 0.968 212 S HN 1.958 nan 8.310 nan 0.000 0.568 213 T N -2.070 112.551 114.554 0.113 0.000 2.803 213 T HA -0.004 4.348 4.350 0.003 0.000 0.269 213 T C 1.957 176.630 174.700 -0.045 0.000 1.052 213 T CA 1.279 63.395 62.100 0.027 0.000 1.136 213 T CB -1.469 67.343 68.868 -0.094 0.000 0.864 213 T HN 0.859 nan 8.240 nan 0.000 0.467 214 G N 1.141 109.923 108.800 -0.030 0.000 2.422 214 G HA2 0.109 4.071 3.960 0.003 0.000 0.218 214 G HA3 0.109 4.071 3.960 0.003 0.000 0.218 214 G C 1.690 176.578 174.900 -0.020 0.000 1.146 214 G CA 0.584 45.667 45.100 -0.028 0.000 0.769 214 G HN 0.655 nan 8.290 nan 0.000 0.547 215 G N 0.581 109.370 108.800 -0.019 0.000 2.403 215 G HA2 -0.113 3.849 3.960 0.003 0.000 0.216 215 G HA3 -0.113 3.849 3.960 0.003 0.000 0.216 215 G C 1.875 176.733 174.900 -0.069 0.000 1.154 215 G CA 0.793 45.875 45.100 -0.029 0.000 0.784 215 G HN 0.408 nan 8.290 nan 0.000 0.538 216 M N 0.014 119.558 119.600 -0.093 0.000 2.117 216 M HA 0.041 4.523 4.480 0.003 0.000 0.262 216 M C 2.516 178.714 176.300 -0.169 0.000 1.065 216 M CA 1.225 56.421 55.300 -0.174 0.000 1.114 216 M CB -0.348 32.169 32.600 -0.139 0.000 1.361 216 M HN 0.179 nan 8.290 nan 0.000 0.408 217 I N 0.081 120.603 120.570 -0.080 0.000 2.226 217 I HA -0.303 3.869 4.170 0.003 0.000 0.245 217 I C 2.313 178.479 176.117 0.082 0.000 1.100 217 I CA 1.433 62.745 61.300 0.019 0.000 1.374 217 I CB -0.376 37.617 38.000 -0.011 0.000 1.057 217 I HN 0.276 nan 8.210 nan 0.000 0.413 218 K N 0.589 121.005 120.400 0.028 0.000 2.057 218 K HA -0.112 4.210 4.320 0.003 0.000 0.207 218 K C 1.975 178.594 176.600 0.032 0.000 1.049 218 K CA 1.211 57.528 56.287 0.050 0.000 0.931 218 K CB -0.097 32.421 32.500 0.031 0.000 0.714 218 K HN 0.322 nan 8.250 nan 0.000 0.440 219 R N 0.013 120.490 120.500 -0.038 0.000 2.317 219 R HA 0.181 4.523 4.340 0.003 0.000 0.208 219 R C 1.940 178.181 176.300 -0.099 0.000 0.914 219 R CA 0.313 56.389 56.100 -0.041 0.000 1.060 219 R CB 0.205 30.474 30.300 -0.051 0.000 1.015 219 R HN 0.107 nan 8.270 nan 0.000 0.498 220 A N 1.485 124.153 122.820 -0.253 0.000 2.024 220 A HA -0.215 4.107 4.320 0.003 0.000 0.220 220 A C 2.322 179.879 177.584 -0.045 0.000 1.164 220 A CA 1.599 53.407 52.037 -0.381 0.000 0.643 220 A CB -0.866 17.808 19.000 -0.544 0.000 0.806 220 A HN 0.671 nan 8.150 nan 0.000 0.451 221 C N -0.897 118.348 119.300 -0.092 0.000 2.443 221 C HA 0.063 4.525 4.460 0.003 0.000 0.290 221 C C 1.649 176.754 174.990 0.192 0.000 1.476 221 C CA 0.628 59.663 59.018 0.028 0.000 1.772 221 C CB -1.660 26.128 27.740 0.080 0.000 1.714 221 C HN 0.634 nan 8.230 nan 0.000 0.562 222 E N -1.235 119.172 120.200 0.346 0.000 2.502 222 E HA 0.121 4.473 4.350 0.003 0.000 0.194 222 E C 0.232 177.132 176.600 0.500 0.000 1.062 222 E CA 0.158 56.794 56.400 0.395 0.000 0.867 222 E CB 0.210 30.146 29.700 0.393 0.000 0.888 222 E HN 0.861 nan 8.360 nan 0.000 0.510 223 W N -0.118 121.253 121.300 0.119 0.000 3.057 223 W HA -0.017 4.645 4.660 0.003 0.000 0.328 223 W C -0.839 175.555 176.519 -0.208 0.000 1.232 223 W CA -0.581 56.607 57.345 -0.261 0.000 1.187 223 W CB 1.185 30.069 29.460 -0.960 0.000 1.417 223 W HN -0.066 nan 8.180 nan 0.000 0.569 224 D N -0.117 119.828 120.400 -0.759 0.000 2.366 224 D HA 0.056 4.698 4.640 0.003 0.000 0.205 224 D C -0.189 175.781 176.300 -0.550 0.000 1.022 224 D CA 0.859 54.526 54.000 -0.554 0.000 0.868 224 D CB 0.549 41.013 40.800 -0.559 0.000 0.953 224 D HN 0.296 nan 8.370 nan 0.000 0.514 225 E N -0.786 119.012 120.200 -0.670 0.000 2.256 225 E HA 0.493 4.845 4.350 0.003 0.000 0.268 225 E C -1.377 175.085 176.600 -0.229 0.000 0.877 225 E CA -0.781 55.406 56.400 -0.355 0.000 0.757 225 E CB 1.634 31.259 29.700 -0.126 0.000 1.183 225 E HN 0.075 nan 8.360 nan 0.000 0.418 226 W N 1.335 122.610 121.300 -0.042 0.000 3.138 226 W HA 0.431 5.092 4.660 0.003 0.000 0.331 226 W C -1.032 175.631 176.519 0.239 0.000 1.166 226 W CA -0.748 56.690 57.345 0.155 0.000 1.212 226 W CB 1.488 31.056 29.460 0.180 0.000 1.399 226 W HN 0.178 nan 8.180 nan 0.000 0.514 227 V N 3.540 123.783 119.914 0.548 0.000 2.370 227 V HA 0.376 4.498 4.120 0.003 0.000 0.279 227 V C -0.290 176.050 176.094 0.409 0.000 1.029 227 V CA -0.975 61.578 62.300 0.423 0.000 0.870 227 V CB 1.084 33.158 31.823 0.419 0.000 0.984 227 V HN 0.322 nan 8.190 nan 0.000 0.451 228 V N 5.838 125.879 119.914 0.212 0.000 2.348 228 V HA 0.357 4.479 4.120 0.003 0.000 0.270 228 V C -0.322 175.721 176.094 -0.085 0.000 1.037 228 V CA -0.288 62.096 62.300 0.141 0.000 0.872 228 V CB 0.665 32.538 31.823 0.084 0.000 1.002 228 V HN 0.682 nan 8.190 nan 0.000 0.464 229 F N 3.953 123.801 119.950 -0.170 0.000 2.467 229 F HA 0.591 5.119 4.527 0.002 0.000 0.349 229 F C 0.710 176.429 175.800 -0.136 0.000 1.182 229 F CA 0.221 57.923 58.000 -0.496 0.000 1.279 229 F CB 0.699 39.410 39.000 -0.481 0.000 1.626 229 F HN 0.610 nan 8.300 nan 0.000 0.596 230 T N -0.674 113.947 114.554 0.111 0.000 2.658 230 T HA 0.184 4.536 4.350 0.003 0.000 0.306 230 T C -1.112 173.663 174.700 0.126 0.000 1.544 230 T CA -0.824 61.432 62.100 0.260 0.000 0.991 230 T CB 0.811 69.839 68.868 0.268 0.000 1.774 230 T HN 0.005 nan 8.240 nan 0.000 0.479 231 E N 1.656 121.735 120.200 -0.201 0.000 2.481 231 E HA 0.066 4.418 4.350 0.003 0.000 0.263 231 E C 1.078 177.615 176.600 -0.106 0.000 0.992 231 E CA 0.115 56.330 56.400 -0.309 0.000 0.938 231 E CB 0.409 29.590 29.700 -0.866 0.000 0.933 231 E HN 0.527 nan 8.360 nan 0.000 0.453 232 R N 2.079 122.548 120.500 -0.051 0.000 2.127 232 R HA -0.203 4.139 4.340 0.003 0.000 0.238 232 R C 1.183 177.476 176.300 -0.012 0.000 1.134 232 R CA 1.454 57.533 56.100 -0.035 0.000 0.975 232 R CB 0.171 30.468 30.300 -0.005 0.000 0.865 232 R HN 0.367 nan 8.270 nan 0.000 0.447 233 E N -0.026 120.225 120.200 0.085 0.000 2.267 233 E HA -0.213 4.139 4.350 0.003 0.000 0.197 233 E C 1.540 178.231 176.600 0.152 0.000 0.998 233 E CA 1.111 57.641 56.400 0.216 0.000 0.830 233 E CB -0.146 29.674 29.700 0.200 0.000 0.751 233 E HN 0.211 nan 8.360 nan 0.000 0.491 234 M N -0.344 119.317 119.600 0.103 0.000 2.296 234 M HA -0.089 4.393 4.480 0.003 0.000 0.265 234 M C 1.617 177.846 176.300 -0.119 0.000 1.064 234 M CA 1.014 56.347 55.300 0.055 0.000 1.109 234 M CB -0.012 32.673 32.600 0.142 0.000 1.396 234 M HN 0.004 nan 8.290 nan 0.000 0.430 235 V N -0.325 119.471 119.914 -0.196 0.000 2.343 235 V HA -0.287 3.835 4.120 0.003 0.000 0.247 235 V C 2.010 177.882 176.094 -0.369 0.000 1.051 235 V CA 1.780 63.878 62.300 -0.336 0.000 1.036 235 V CB -1.166 30.405 31.823 -0.421 0.000 0.654 235 V HN 0.428 nan 8.190 nan 0.000 0.451 236 Y N 0.406 120.655 120.300 -0.085 0.000 2.293 236 Y HA -0.151 4.401 4.550 0.003 0.000 0.291 236 Y C 2.619 178.448 175.900 -0.118 0.000 1.137 236 Y CA 1.594 59.647 58.100 -0.078 0.000 1.202 236 Y CB -0.559 37.871 38.460 -0.050 0.000 0.990 236 Y HN 0.174 nan 8.280 nan 0.000 0.537 237 R N 0.806 121.297 120.500 -0.015 0.000 2.066 237 R HA -0.098 4.244 4.340 0.003 0.000 0.232 237 R C 1.834 178.016 176.300 -0.197 0.000 1.131 237 R CA 1.524 57.566 56.100 -0.097 0.000 0.955 237 R CB -0.985 29.250 30.300 -0.109 0.000 0.851 237 R HN 0.368 nan 8.270 nan 0.000 0.432 238 L N 0.045 121.052 121.223 -0.360 0.000 2.046 238 L HA -0.076 4.266 4.340 0.003 0.000 0.208 238 L C 2.694 179.291 176.870 -0.455 0.000 1.077 238 L CA 1.644 56.098 54.840 -0.643 0.000 0.747 238 L CB -0.371 40.790 42.059 -1.496 0.000 0.896 238 L HN 0.201 nan 8.230 nan 0.000 0.432 239 R N -0.091 120.240 120.500 -0.281 0.000 2.096 239 R HA -0.207 4.135 4.340 0.003 0.000 0.235 239 R C 2.292 178.630 176.300 0.064 0.000 1.127 239 R CA 1.318 57.475 56.100 0.096 0.000 0.968 239 R CB -0.187 30.182 30.300 0.116 0.000 0.861 239 R HN 0.116 nan 8.270 nan 0.000 0.440 240 K N 1.085 121.474 120.400 -0.019 0.000 2.026 240 K HA -0.093 4.229 4.320 0.003 0.000 0.208 240 K C 1.801 178.341 176.600 -0.100 0.000 1.048 240 K CA 1.318 57.580 56.287 -0.042 0.000 0.929 240 K CB -0.143 32.321 32.500 -0.061 0.000 0.713 240 K HN 0.090 nan 8.250 nan 0.000 0.439 241 L N -0.807 120.304 121.223 -0.187 0.000 2.240 241 L HA -0.032 4.310 4.340 0.003 0.000 0.211 241 L C 0.207 176.719 176.870 -0.596 0.000 1.106 241 L CA 0.561 55.151 54.840 -0.417 0.000 0.793 241 L CB 0.042 41.770 42.059 -0.551 0.000 0.927 241 L HN 0.137 nan 8.230 nan 0.000 0.446 242 Y N -1.855 118.498 120.300 0.088 0.000 2.592 242 Y HA 0.286 4.838 4.550 0.003 0.000 0.354 242 Y C -1.848 174.163 175.900 0.186 0.000 1.063 242 Y CA -2.165 56.039 58.100 0.174 0.000 1.205 242 Y CB 0.306 38.966 38.460 0.333 0.000 1.106 242 Y HN -0.112 nan 8.280 nan 0.000 0.649 243 P HA -0.180 nan 4.420 nan 0.000 0.219 243 P C 1.124 178.486 177.300 0.104 0.000 1.146 243 P CA 1.656 64.829 63.100 0.123 0.000 0.808 243 P CB 0.405 32.141 31.700 0.059 0.000 0.779 244 Q N -0.924 118.940 119.800 0.105 0.000 2.331 244 Q HA 0.003 4.345 4.340 0.003 0.000 0.203 244 Q C 0.552 176.539 176.000 -0.021 0.000 0.944 244 Q CA 0.691 56.517 55.803 0.039 0.000 0.892 244 Q CB -0.030 28.729 28.738 0.035 0.000 0.983 244 Q HN 0.376 nan 8.270 nan 0.000 0.482 245 K N 0.848 121.242 120.400 -0.010 0.000 2.102 245 K HA 0.244 4.566 4.320 0.003 0.000 0.244 245 K C -0.539 175.827 176.600 -0.391 0.000 1.021 245 K CA -0.335 55.806 56.287 -0.244 0.000 0.913 245 K CB 0.592 32.873 32.500 -0.365 0.000 1.062 245 K HN -0.312 nan 8.250 nan 0.000 0.485 246 K N 1.258 121.290 120.400 -0.614 0.000 2.274 246 K HA 0.357 4.679 4.320 0.003 0.000 0.262 246 K C -1.260 174.762 176.600 -0.963 0.000 0.961 246 K CA -0.175 55.702 56.287 -0.684 0.000 0.833 246 K CB 0.610 32.736 32.500 -0.624 0.000 1.102 246 K HN 0.328 nan 8.250 nan 0.000 0.436 247 F N 3.486 123.148 119.950 -0.479 0.000 2.434 247 F HA 0.340 4.869 4.527 0.003 0.000 0.355 247 F C -0.628 174.909 175.800 -0.439 0.000 1.115 247 F CA -0.849 56.959 58.000 -0.320 0.000 1.010 247 F CB 0.875 39.788 39.000 -0.146 0.000 1.234 247 F HN 0.399 nan 8.300 nan 0.000 0.439 248 Y N 3.926 124.226 120.300 -0.001 0.000 2.320 248 Y HA 0.410 4.962 4.550 0.003 0.000 0.334 248 Y C -2.186 173.668 175.900 -0.077 0.000 1.055 248 Y CA -2.956 55.064 58.100 -0.133 0.000 1.143 248 Y CB 0.605 38.807 38.460 -0.431 0.000 1.193 248 Y HN 0.319 nan 8.280 nan 0.000 0.477 249 P HA 0.066 nan 4.420 nan 0.000 0.275 249 P C 0.079 177.301 177.300 -0.130 0.000 1.228 249 P CA 0.050 63.114 63.100 -0.060 0.000 0.786 249 P CB 1.661 33.321 31.700 -0.067 0.000 0.927 250 A N 4.345 126.939 122.820 -0.377 0.000 1.908 250 A HA -0.163 4.159 4.320 0.003 0.000 0.218 250 A C 1.279 178.702 177.584 -0.268 0.000 1.181 250 A CA 1.379 52.977 52.037 -0.732 0.000 0.627 250 A CB -0.553 17.437 19.000 -1.683 0.000 0.818 250 A HN 0.554 nan 8.150 nan 0.000 0.445 251 R N -0.254 120.214 120.500 -0.055 0.000 2.587 251 R HA 0.259 4.601 4.340 0.003 0.000 0.283 251 R C 0.015 176.336 176.300 0.034 0.000 1.472 251 R CA -0.134 55.991 56.100 0.041 0.000 1.578 251 R CB 0.591 30.962 30.300 0.118 0.000 1.130 251 R HN 0.583 nan 8.270 nan 0.000 0.602 252 E N 1.334 121.555 120.200 0.034 0.000 2.049 252 E HA -0.269 4.083 4.350 0.003 0.000 0.198 252 E C 1.038 177.652 176.600 0.022 0.000 1.007 252 E CA 1.790 58.211 56.400 0.034 0.000 0.809 252 E CB 0.091 29.840 29.700 0.081 0.000 0.749 252 E HN 0.572 nan 8.360 nan 0.000 0.450 253 D N 1.148 121.586 120.400 0.063 0.000 2.378 253 D HA -0.036 4.606 4.640 0.003 0.000 0.222 253 D C 0.402 176.811 176.300 0.182 0.000 0.980 253 D CA 0.392 54.461 54.000 0.115 0.000 0.907 253 D CB -0.097 40.776 40.800 0.123 0.000 0.899 253 D HN 0.055 nan 8.370 nan 0.000 0.527 254 A N 0.246 123.136 122.820 0.117 0.000 2.409 254 A HA 0.387 4.709 4.320 0.003 0.000 0.262 254 A C -0.631 177.033 177.584 0.133 0.000 1.113 254 A CA -0.403 51.727 52.037 0.154 0.000 0.790 254 A CB -0.086 18.968 19.000 0.090 0.000 1.046 254 A HN 0.054 nan 8.150 nan 0.000 0.496 255 F N 1.421 121.385 119.950 0.023 0.000 2.385 255 F HA 0.397 4.925 4.527 0.003 0.000 0.336 255 F C 0.929 176.740 175.800 0.018 0.000 1.100 255 F CA -0.500 57.516 58.000 0.026 0.000 1.116 255 F CB 1.105 40.117 39.000 0.021 0.000 1.166 255 F HN 0.583 nan 8.300 nan 0.000 0.511 262 I N 2.754 123.346 120.570 0.037 0.000 2.618 262 I HA 0.269 4.441 4.170 0.003 0.000 0.284 262 I C 1.228 177.367 176.117 0.037 0.000 1.146 262 I CA 0.771 62.097 61.300 0.044 0.000 1.425 262 I CB 1.095 39.124 38.000 0.049 0.000 1.383 262 I HN 0.811 nan 8.210 nan 0.000 0.562 263 T N 3.010 117.588 114.554 0.041 0.000 2.949 263 T HA 0.305 4.657 4.350 0.003 0.000 0.287 263 T C 0.661 175.384 174.700 0.038 0.000 1.034 263 T CA -0.896 61.224 62.100 0.032 0.000 1.018 263 T CB 1.630 70.517 68.868 0.032 0.000 1.135 263 T HN 0.416 nan 8.240 nan 0.000 0.532 264 L N 0.693 121.932 121.223 0.026 0.000 2.131 264 L HA 0.121 4.463 4.340 0.003 0.000 0.210 264 L C 2.572 179.483 176.870 0.069 0.000 1.092 264 L CA 1.870 56.730 54.840 0.033 0.000 0.759 264 L CB -0.851 41.213 42.059 0.007 0.000 0.903 264 L HN 0.900 nan 8.230 nan 0.000 0.435 265 K N -0.932 119.509 120.400 0.069 0.000 2.097 265 K HA -0.161 4.161 4.320 0.003 0.000 0.205 265 K C 1.816 178.506 176.600 0.150 0.000 1.050 265 K CA 1.343 57.703 56.287 0.121 0.000 0.938 265 K CB -0.034 32.517 32.500 0.086 0.000 0.718 265 K HN 0.387 nan 8.250 nan 0.000 0.442 266 N N 1.071 119.830 118.700 0.099 0.000 2.188 266 N HA -0.129 4.613 4.740 0.003 0.000 0.184 266 N C 1.684 177.235 175.510 0.068 0.000 1.018 266 N CA 0.962 54.063 53.050 0.086 0.000 0.858 266 N CB -0.098 38.442 38.487 0.088 0.000 0.989 266 N HN 0.206 nan 8.380 nan 0.000 0.426 267 I N 0.485 121.101 120.570 0.078 0.000 2.226 267 I HA -0.258 3.914 4.170 0.003 0.000 0.245 267 I C 2.234 178.392 176.117 0.068 0.000 1.100 267 I CA 0.984 62.321 61.300 0.063 0.000 1.374 267 I CB -1.254 36.782 38.000 0.061 0.000 1.057 267 I HN 0.120 nan 8.210 nan 0.000 0.413 268 Y N 2.418 122.713 120.300 -0.008 0.000 2.145 268 Y HA -0.229 4.323 4.550 0.003 0.000 0.286 268 Y C 2.490 178.376 175.900 -0.023 0.000 1.145 268 Y CA 1.839 59.930 58.100 -0.014 0.000 1.148 268 Y CB -0.472 37.981 38.460 -0.012 0.000 0.981 268 Y HN 0.250 nan 8.280 nan 0.000 0.507 269 E N -0.640 119.411 120.200 -0.248 0.000 2.153 269 E HA -0.201 4.151 4.350 0.003 0.000 0.194 269 E C 2.406 178.835 176.600 -0.286 0.000 0.988 269 E CA 1.197 57.391 56.400 -0.343 0.000 0.811 269 E CB -0.307 29.321 29.700 -0.120 0.000 0.746 269 E HN 0.431 nan 8.360 nan 0.000 0.466 270 S N 0.711 116.303 115.700 -0.179 0.000 2.356 270 S HA -0.122 4.350 4.470 0.003 0.000 0.223 270 S C 1.968 176.471 174.600 -0.161 0.000 1.032 270 S CA 0.898 59.002 58.200 -0.159 0.000 1.005 270 S CB -0.092 63.075 63.200 -0.055 0.000 0.867 270 S HN 0.170 nan 8.310 nan 0.000 0.449 271 L N 0.924 122.057 121.223 -0.151 0.000 2.109 271 L HA 0.039 4.381 4.340 0.003 0.000 0.207 271 L C 2.681 179.440 176.870 -0.185 0.000 1.086 271 L CA 1.274 56.037 54.840 -0.128 0.000 0.760 271 L CB -0.393 41.622 42.059 -0.073 0.000 0.910 271 L HN 0.323 nan 8.230 nan 0.000 0.437 272 K N -0.015 120.188 120.400 -0.329 0.000 2.057 272 K HA -0.166 4.155 4.320 0.003 0.000 0.206 272 K C 0.948 177.411 176.600 -0.229 0.000 1.050 272 K CA 1.634 57.715 56.287 -0.343 0.000 0.935 272 K CB 0.153 32.270 32.500 -0.638 0.000 0.715 272 K HN 0.253 nan 8.250 nan 0.000 0.439 273 D N 0.029 120.287 120.400 -0.237 0.000 2.369 273 D HA 0.044 4.686 4.640 0.003 0.000 0.211 273 D C -0.019 176.180 176.300 -0.167 0.000 1.077 273 D CA 0.067 53.954 54.000 -0.188 0.000 0.842 273 D CB 0.572 41.247 40.800 -0.208 0.000 0.947 273 D HN 0.119 nan 8.370 nan 0.000 0.509 274 M N 1.091 120.596 119.600 -0.157 0.000 2.212 274 M HA -0.238 4.244 4.480 0.003 0.000 0.193 274 M C -0.091 176.121 176.300 -0.146 0.000 0.493 274 M CA 0.905 56.133 55.300 -0.119 0.000 0.427 274 M CB -2.050 30.502 32.600 -0.080 0.000 1.120 274 M HN 0.216 nan 8.290 nan 0.000 0.929 275 K N -0.815 119.440 120.400 -0.242 0.000 2.166 275 K HA 0.653 4.975 4.320 0.003 0.000 0.245 275 K C -0.087 176.323 176.600 -0.318 0.000 0.967 275 K CA -0.774 55.289 56.287 -0.373 0.000 0.863 275 K CB 1.286 33.366 32.500 -0.701 0.000 1.107 275 K HN 0.295 nan 8.250 nan 0.000 0.436 276 Y N -0.768 119.524 120.300 -0.013 0.000 3.290 276 Y HA -0.220 4.333 4.550 0.004 0.000 0.203 276 Y C -0.682 175.214 175.900 -0.007 0.000 1.548 276 Y CA -0.329 57.766 58.100 -0.009 0.000 1.405 276 Y CB -1.302 37.154 38.460 -0.006 0.000 1.500 276 Y HN 0.565 nan 8.280 nan 0.000 0.521 277 K N 0.917 121.383 120.400 0.110 0.000 2.436 277 K HA 0.358 4.680 4.320 0.003 0.000 0.275 277 K C 0.180 176.814 176.600 0.057 0.000 0.999 277 K CA -0.257 56.064 56.287 0.058 0.000 0.980 277 K CB 1.168 33.685 32.500 0.030 0.000 0.919 277 K HN 0.053 nan 8.250 nan 0.000 0.484 278 V N 4.313 124.248 119.914 0.034 0.000 2.370 278 V HA 0.177 4.299 4.120 0.003 0.000 0.279 278 V C -0.140 175.955 176.094 0.001 0.000 1.029 278 V CA -0.468 61.839 62.300 0.011 0.000 0.870 278 V CB 1.276 33.091 31.823 -0.014 0.000 0.984 278 V HN 0.700 nan 8.190 nan 0.000 0.451 279 E N 3.693 123.893 120.200 -0.000 0.000 2.288 279 E HA 0.699 5.050 4.350 0.003 0.000 0.268 279 E C -1.450 175.146 176.600 -0.007 0.000 0.885 279 E CA -0.658 55.740 56.400 -0.003 0.000 0.767 279 E CB 2.960 32.662 29.700 0.003 0.000 1.220 279 E HN 0.325 nan 8.360 nan 0.000 0.427 280 V N 2.379 122.288 119.914 -0.009 0.000 2.623 280 V HA 0.286 4.408 4.120 0.003 0.000 0.304 280 V C -2.356 173.732 176.094 -0.010 0.000 1.054 280 V CA -1.867 60.427 62.300 -0.010 0.000 0.882 280 V CB 1.875 33.689 31.823 -0.015 0.000 1.002 280 V HN 0.522 nan 8.190 nan 0.000 0.424 281 P HA 0.107 nan 4.420 nan 0.000 0.264 281 P C 0.976 178.266 177.300 -0.016 0.000 1.183 281 P CA 0.162 63.255 63.100 -0.011 0.000 0.763 281 P CB 0.686 32.380 31.700 -0.010 0.000 0.807 282 E N 1.873 122.064 120.200 -0.015 0.000 2.065 282 E HA -0.309 4.043 4.350 0.003 0.000 0.201 282 E C 1.636 178.222 176.600 -0.024 0.000 1.016 282 E CA 1.490 57.880 56.400 -0.017 0.000 0.818 282 E CB -0.063 29.629 29.700 -0.014 0.000 0.749 282 E HN 0.674 nan 8.360 nan 0.000 0.453 283 E N 0.975 121.159 120.200 -0.027 0.000 2.033 283 E HA -0.233 4.119 4.350 0.003 0.000 0.199 283 E C 2.220 178.787 176.600 -0.054 0.000 1.011 283 E CA 1.298 57.675 56.400 -0.038 0.000 0.815 283 E CB -0.166 29.512 29.700 -0.037 0.000 0.755 283 E HN 0.238 nan 8.360 nan 0.000 0.451 284 I N 1.146 121.684 120.570 -0.054 0.000 2.127 284 I HA -0.287 3.885 4.170 0.003 0.000 0.241 284 I C 2.765 178.850 176.117 -0.053 0.000 1.075 284 I CA 1.157 62.416 61.300 -0.067 0.000 1.334 284 I CB -0.520 37.453 38.000 -0.045 0.000 1.040 284 I HN 0.219 nan 8.210 nan 0.000 0.405 285 A N 0.761 123.560 122.820 -0.035 0.000 1.908 285 A HA -0.281 4.041 4.320 0.003 0.000 0.218 285 A C 2.453 180.020 177.584 -0.028 0.000 1.181 285 A CA 2.025 54.046 52.037 -0.027 0.000 0.627 285 A CB -0.759 18.229 19.000 -0.021 0.000 0.818 285 A HN 0.376 nan 8.150 nan 0.000 0.445 286 R N -0.085 120.396 120.500 -0.031 0.000 2.091 286 R HA -0.175 4.167 4.340 0.003 0.000 0.238 286 R C 2.086 178.366 176.300 -0.033 0.000 1.136 286 R CA 1.997 58.080 56.100 -0.028 0.000 0.959 286 R CB -0.225 30.058 30.300 -0.028 0.000 0.856 286 R HN 0.581 nan 8.270 nan 0.000 0.437 287 K N -0.359 120.011 120.400 -0.049 0.000 2.062 287 K HA -0.010 4.312 4.320 0.003 0.000 0.205 287 K C 2.131 178.706 176.600 -0.042 0.000 1.051 287 K CA 1.143 57.396 56.287 -0.057 0.000 0.941 287 K CB -0.102 32.336 32.500 -0.102 0.000 0.719 287 K HN 0.179 nan 8.250 nan 0.000 0.440 288 A N 1.792 124.588 122.820 -0.040 0.000 1.933 288 A HA -0.186 4.136 4.320 0.003 0.000 0.218 288 A C 2.132 179.712 177.584 -0.008 0.000 1.175 288 A CA 1.479 53.505 52.037 -0.018 0.000 0.628 288 A CB -0.459 18.532 19.000 -0.015 0.000 0.814 288 A HN 0.221 nan 8.150 nan 0.000 0.444 289 R N -0.010 120.483 120.500 -0.012 0.000 2.096 289 R HA -0.161 4.181 4.340 0.003 0.000 0.235 289 R C 2.222 178.521 176.300 -0.003 0.000 1.127 289 R CA 1.947 58.043 56.100 -0.007 0.000 0.968 289 R CB -0.248 30.046 30.300 -0.010 0.000 0.861 289 R HN 0.550 nan 8.270 nan 0.000 0.440 290 K N -0.364 120.033 120.400 -0.006 0.000 2.097 290 K HA -0.099 4.223 4.320 0.003 0.000 0.206 290 K C 1.845 178.447 176.600 0.004 0.000 1.049 290 K CA 1.365 57.650 56.287 -0.003 0.000 0.933 290 K CB -0.117 32.379 32.500 -0.007 0.000 0.717 290 K HN 0.266 nan 8.250 nan 0.000 0.442 291 A N 1.080 123.904 122.820 0.007 0.000 1.898 291 A HA -0.074 4.248 4.320 0.003 0.000 0.216 291 A C 2.030 179.628 177.584 0.022 0.000 1.181 291 A CA 1.207 53.254 52.037 0.017 0.000 0.620 291 A CB -0.419 18.596 19.000 0.025 0.000 0.819 291 A HN 0.318 nan 8.150 nan 0.000 0.442 292 I N -0.439 120.144 120.570 0.021 0.000 2.286 292 I HA -0.205 3.967 4.170 0.003 0.000 0.245 292 I C 2.370 178.501 176.117 0.023 0.000 1.104 292 I CA 1.329 62.645 61.300 0.027 0.000 1.397 292 I CB -0.431 37.583 38.000 0.023 0.000 1.072 292 I HN 0.385 nan 8.210 nan 0.000 0.417 293 E N 0.583 120.792 120.200 0.015 0.000 2.204 293 E HA -0.240 4.112 4.350 0.003 0.000 0.194 293 E C 2.208 178.815 176.600 0.012 0.000 0.989 293 E CA 0.714 57.122 56.400 0.012 0.000 0.824 293 E CB -0.149 29.555 29.700 0.006 0.000 0.756 293 E HN 0.394 nan 8.360 nan 0.000 0.477 294 R N 1.074 121.581 120.500 0.011 0.000 2.092 294 R HA -0.082 4.260 4.340 0.003 0.000 0.231 294 R C 2.382 178.689 176.300 0.011 0.000 1.119 294 R CA 1.101 57.206 56.100 0.009 0.000 0.970 294 R CB -0.154 30.150 30.300 0.007 0.000 0.864 294 R HN 0.160 nan 8.270 nan 0.000 0.440 295 M N 0.656 120.267 119.600 0.019 0.000 2.080 295 M HA -0.180 4.302 4.480 0.003 0.000 0.260 295 M C 1.769 178.085 176.300 0.027 0.000 1.068 295 M CA 1.705 57.020 55.300 0.025 0.000 1.109 295 M CB -0.055 32.570 32.600 0.042 0.000 1.342 295 M HN 0.271 nan 8.290 nan 0.000 0.405 296 L N -0.025 121.215 121.223 0.027 0.000 2.083 296 L HA -0.179 4.163 4.340 0.003 0.000 0.209 296 L C 2.467 179.348 176.870 0.018 0.000 1.083 296 L CA 0.919 55.775 54.840 0.026 0.000 0.752 296 L CB -0.804 41.269 42.059 0.024 0.000 0.899 296 L HN 0.311 nan 8.230 nan 0.000 0.433 297 E N -0.153 120.054 120.200 0.013 0.000 2.152 297 E HA -0.027 4.325 4.350 0.003 0.000 0.192 297 E C 1.172 177.776 176.600 0.007 0.000 0.983 297 E CA 0.706 57.111 56.400 0.008 0.000 0.818 297 E CB -0.007 29.696 29.700 0.005 0.000 0.758 297 E HN 0.461 nan 8.360 nan 0.000 0.467 298 M N 0.000 119.604 119.600 0.006 0.000 2.572 298 M HA 0.000 4.482 4.480 0.003 0.000 0.227 298 M CA 0.000 55.301 55.300 0.001 0.000 0.988 298 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 298 M HN 0.000 nan 8.290 nan 0.000 0.411