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 2adp_1_A DATA FIRST_RESID 1 DATA SEQUENCE KHSLPDLPYD YGALEPHINA QIMQLHHSKH HAAXVNNLNV TEEKYQEALA DATA SEQUENCE KGDVTAQIAL QPALKFNGGG HINHSIFWTN LSPNGGGEPK GELLEAIKRD DATA SEQUENCE FGSFDKFKEK LTAASVGVQG SGWGWLGFNK ERGHLQIAAC PNQDPLQGTT DATA SEQUENCE GLIPLLGIDV WEHAYYLQYK NVRPDYLKAI WNVINWENVT ERYMAC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.409 176.600 -0.318 0.000 0.988 1 K CA 0.000 56.149 56.287 -0.230 0.000 0.838 1 K CB 0.000 32.444 32.500 -0.094 0.000 1.064 2 H N 0.419 119.462 119.070 -0.045 0.000 2.483 2 H HA 0.502 5.058 4.556 0.000 0.000 0.338 2 H C -0.285 174.977 175.328 -0.110 0.000 1.152 2 H CA -0.464 55.541 56.048 -0.072 0.000 1.264 2 H CB 2.024 31.679 29.762 -0.179 0.000 1.510 2 H HN 0.708 nan 8.280 nan 0.000 0.530 3 S N 1.282 117.007 115.700 0.043 0.000 2.588 3 S HA 0.291 4.761 4.470 -0.000 0.000 0.275 3 S C -0.786 173.820 174.600 0.010 0.000 1.130 3 S CA -1.051 57.145 58.200 -0.008 0.000 0.855 3 S CB 2.006 65.212 63.200 0.010 0.000 1.116 3 S HN 0.359 nan 8.310 nan 0.000 0.472 4 L N 3.641 124.822 121.223 -0.070 0.000 2.500 4 L HA 0.402 4.742 4.340 -0.000 0.000 0.272 4 L C -2.018 174.859 176.870 0.011 0.000 1.149 4 L CA -1.138 53.623 54.840 -0.132 0.000 0.897 4 L CB -0.220 41.695 42.059 -0.240 0.000 1.178 4 L HN 0.580 nan 8.230 nan 0.000 0.473 5 P HA 0.132 nan 4.420 nan 0.000 0.275 5 P C -1.024 176.371 177.300 0.158 0.000 1.228 5 P CA -0.419 62.778 63.100 0.163 0.000 0.786 5 P CB 0.771 32.623 31.700 0.254 0.000 0.927 6 D N 1.170 121.597 120.400 0.044 0.000 2.341 6 D HA 0.197 4.837 4.640 -0.000 0.000 0.245 6 D C 0.270 176.423 176.300 -0.245 0.000 1.106 6 D CA -0.127 53.829 54.000 -0.074 0.000 0.905 6 D CB 0.710 41.451 40.800 -0.098 0.000 1.202 6 D HN 0.161 nan 8.370 nan 0.000 0.426 7 L N 3.573 124.464 121.223 -0.554 0.000 2.426 7 L HA 0.150 4.490 4.340 -0.000 0.000 0.271 7 L C -1.171 175.312 176.870 -0.644 0.000 1.169 7 L CA -0.910 53.454 54.840 -0.793 0.000 0.836 7 L CB 0.461 41.886 42.059 -1.056 0.000 1.112 7 L HN 0.288 nan 8.230 nan 0.000 0.465 8 P HA 0.026 nan 4.420 nan 0.000 0.255 8 P C -1.322 175.793 177.300 -0.308 0.000 1.301 8 P CA 0.493 63.359 63.100 -0.390 0.000 0.817 8 P CB -0.039 31.545 31.700 -0.192 0.000 1.259 9 Y N -3.063 117.152 120.300 -0.142 0.000 2.705 9 Y HA 0.613 5.163 4.550 0.000 0.000 0.332 9 Y C -0.635 175.146 175.900 -0.199 0.000 1.221 9 Y CA -2.306 55.718 58.100 -0.127 0.000 1.059 9 Y CB -0.343 38.073 38.460 -0.072 0.000 1.298 9 Y HN -0.345 nan 8.280 nan 0.000 0.459 10 D N -0.226 120.235 120.400 0.101 0.000 2.362 10 D HA 0.125 4.765 4.640 -0.000 0.000 0.242 10 D C 0.492 176.851 176.300 0.098 0.000 1.132 10 D CA 0.032 54.017 54.000 -0.026 0.000 0.907 10 D CB 0.519 41.322 40.800 0.006 0.000 1.195 10 D HN 0.616 nan 8.370 nan 0.000 0.429 11 Y N 0.952 121.274 120.300 0.036 0.000 2.256 11 Y HA -0.084 4.466 4.550 -0.000 0.000 0.288 11 Y C 2.210 178.147 175.900 0.061 0.000 1.155 11 Y CA 0.532 58.656 58.100 0.040 0.000 1.203 11 Y CB 0.275 38.742 38.460 0.012 0.000 0.980 11 Y HN 0.553 nan 8.280 nan 0.000 0.530 12 G N -1.314 107.605 108.800 0.199 0.000 3.284 12 G HA2 0.203 4.163 3.960 -0.000 0.000 0.236 12 G HA3 0.203 4.163 3.960 -0.000 0.000 0.236 12 G C 1.419 176.361 174.900 0.070 0.000 1.158 12 G CA 0.416 45.586 45.100 0.118 0.000 0.774 12 G HN 0.365 nan 8.290 nan 0.000 0.545 13 A N 0.332 123.191 122.820 0.066 0.000 2.121 13 A HA 0.203 4.523 4.320 -0.000 0.000 0.218 13 A C 1.846 179.399 177.584 -0.052 0.000 1.154 13 A CA 0.530 52.566 52.037 -0.001 0.000 0.679 13 A CB -0.136 18.857 19.000 -0.012 0.000 0.795 13 A HN 0.381 nan 8.150 nan 0.000 0.458 14 L N 0.081 121.285 121.223 -0.031 0.000 2.700 14 L HA 0.147 4.487 4.340 -0.000 0.000 0.234 14 L C -0.077 176.833 176.870 0.066 0.000 1.156 14 L CA -0.357 54.485 54.840 0.003 0.000 0.946 14 L CB -0.140 41.912 42.059 -0.012 0.000 1.216 14 L HN 0.276 nan 8.230 nan 0.000 0.493 15 E N 2.219 122.429 120.200 0.017 0.000 2.383 15 E HA 0.076 4.426 4.350 -0.000 0.000 0.264 15 E C -1.415 175.089 176.600 -0.161 0.000 1.050 15 E CA -1.114 55.263 56.400 -0.039 0.000 0.896 15 E CB 0.996 30.683 29.700 -0.021 0.000 0.982 15 E HN 0.043 nan 8.360 nan 0.000 0.424 16 P HA 0.009 nan 4.420 nan 0.000 0.255 16 P C 0.628 177.835 177.300 -0.155 0.000 1.248 16 P CA 0.489 63.456 63.100 -0.222 0.000 0.807 16 P CB 0.303 31.883 31.700 -0.200 0.000 1.150 17 H N 0.883 120.020 119.070 0.112 0.000 2.353 17 H HA 0.076 4.632 4.556 -0.000 0.000 0.300 17 H C 1.011 176.500 175.328 0.269 0.000 1.090 17 H CA 0.963 57.118 56.048 0.178 0.000 1.327 17 H CB 0.057 29.881 29.762 0.104 0.000 1.383 17 H HN 0.240 nan 8.280 nan 0.000 0.508 18 I N 2.645 123.390 120.570 0.292 0.000 2.497 18 I HA 0.042 4.212 4.170 -0.000 0.000 0.284 18 I C -0.490 175.729 176.117 0.171 0.000 1.060 18 I CA -0.977 60.498 61.300 0.291 0.000 1.071 18 I CB 1.667 39.861 38.000 0.323 0.000 1.216 18 I HN 0.099 nan 8.210 nan 0.000 0.442 19 N N 4.892 123.659 118.700 0.112 0.000 2.415 19 N HA 0.202 4.942 4.740 -0.000 0.000 0.248 19 N C 1.077 176.637 175.510 0.083 0.000 1.271 19 N CA 0.015 53.103 53.050 0.064 0.000 0.913 19 N CB 0.924 39.417 38.487 0.011 0.000 1.129 19 N HN 0.636 nan 8.380 nan 0.000 0.444 20 A N 0.286 123.148 122.820 0.069 0.000 1.986 20 A HA -0.290 4.030 4.320 -0.000 0.000 0.220 20 A C 2.073 179.668 177.584 0.018 0.000 1.171 20 A CA 1.816 53.900 52.037 0.078 0.000 0.640 20 A CB -1.030 18.021 19.000 0.086 0.000 0.811 20 A HN 0.888 nan 8.150 nan 0.000 0.451 21 Q N -0.549 119.258 119.800 0.012 0.000 2.079 21 Q HA -0.125 4.215 4.340 -0.000 0.000 0.200 21 Q C 1.976 177.974 176.000 -0.002 0.000 0.974 21 Q CA 1.550 57.345 55.803 -0.013 0.000 0.840 21 Q CB -0.202 28.535 28.738 -0.001 0.000 0.898 21 Q HN 0.744 nan 8.270 nan 0.000 0.430 22 I N 0.145 120.745 120.570 0.049 0.000 2.202 22 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 22 I C 2.318 178.533 176.117 0.164 0.000 1.091 22 I CA 0.745 62.107 61.300 0.104 0.000 1.368 22 I CB -0.216 37.868 38.000 0.139 0.000 1.058 22 I HN 0.333 nan 8.210 nan 0.000 0.410 23 M N -0.051 119.638 119.600 0.148 0.000 2.108 23 M HA -0.266 4.214 4.480 -0.000 0.000 0.261 23 M C 2.300 178.494 176.300 -0.177 0.000 1.066 23 M CA 1.766 57.154 55.300 0.146 0.000 1.107 23 M CB -1.292 31.424 32.600 0.193 0.000 1.356 23 M HN 0.337 nan 8.290 nan 0.000 0.406 24 Q N 0.333 119.834 119.800 -0.499 0.000 2.050 24 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 24 Q C 2.168 177.972 176.000 -0.328 0.000 0.980 24 Q CA 1.304 56.538 55.803 -0.948 0.000 0.840 24 Q CB -0.001 28.322 28.738 -0.692 0.000 0.898 24 Q HN 0.467 nan 8.270 nan 0.000 0.424 25 L N -0.664 120.501 121.223 -0.097 0.000 2.017 25 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 25 L C 2.546 179.554 176.870 0.230 0.000 1.073 25 L CA 1.634 56.496 54.840 0.037 0.000 0.745 25 L CB -0.632 41.474 42.059 0.078 0.000 0.894 25 L HN 0.451 nan 8.230 nan 0.000 0.432 26 H N -1.566 117.631 119.070 0.211 0.000 2.319 26 H HA -0.271 4.285 4.556 -0.000 0.000 0.299 26 H C 2.395 177.982 175.328 0.432 0.000 1.092 26 H CA 1.909 58.171 56.048 0.357 0.000 1.302 26 H CB 0.278 30.350 29.762 0.517 0.000 1.373 26 H HN 0.354 nan 8.280 nan 0.000 0.497 27 H N -0.303 118.913 119.070 0.244 0.000 2.294 27 H HA -0.060 4.496 4.556 -0.000 0.000 0.306 27 H C 2.527 177.921 175.328 0.111 0.000 1.065 27 H CA 2.031 58.141 56.048 0.103 0.000 1.343 27 H CB -0.244 29.375 29.762 -0.238 0.000 1.396 27 H HN 0.274 nan 8.280 nan 0.000 0.506 28 S N -0.648 115.036 115.700 -0.026 0.000 2.489 28 S HA 0.026 4.496 4.470 -0.000 0.000 0.228 28 S C 1.579 176.122 174.600 -0.095 0.000 0.995 28 S CA 0.387 58.533 58.200 -0.089 0.000 0.934 28 S CB 0.163 63.383 63.200 0.034 0.000 0.771 28 S HN 0.250 nan 8.310 nan 0.000 0.522 29 K N 0.451 120.805 120.400 -0.077 0.000 2.313 29 K HA 0.266 4.586 4.320 -0.000 0.000 0.215 29 K C 2.055 178.539 176.600 -0.192 0.000 1.109 29 K CA 0.663 56.854 56.287 -0.160 0.000 0.895 29 K CB -0.974 31.379 32.500 -0.245 0.000 1.234 29 K HN 0.398 nan 8.250 nan 0.000 0.463 30 H N 0.580 119.603 119.070 -0.080 0.000 2.256 30 H HA -0.127 4.429 4.556 -0.000 0.000 0.299 30 H C 2.249 177.496 175.328 -0.135 0.000 1.071 30 H CA 1.795 57.746 56.048 -0.161 0.000 1.280 30 H CB -0.297 29.293 29.762 -0.286 0.000 1.370 30 H HN 0.265 nan 8.280 nan 0.000 0.490 31 H N 1.108 120.132 119.070 -0.076 0.000 2.352 31 H HA -0.050 4.506 4.556 -0.000 0.000 0.299 31 H C 2.192 177.471 175.328 -0.082 0.000 1.097 31 H CA 1.490 57.472 56.048 -0.110 0.000 1.311 31 H CB -0.381 29.460 29.762 0.131 0.000 1.377 31 H HN 0.366 nan 8.280 nan 0.000 0.504 32 A N 1.547 124.347 122.820 -0.034 0.000 1.908 32 A HA 0.066 4.386 4.320 -0.000 0.000 0.218 32 A C 1.921 179.467 177.584 -0.063 0.000 1.181 32 A CA 1.169 53.136 52.037 -0.116 0.000 0.627 32 A CB -1.165 17.752 19.000 -0.139 0.000 0.818 32 A HN 0.609 nan 8.150 nan 0.000 0.445 36 N N 1.768 120.431 118.700 -0.062 0.000 2.069 36 N HA -0.132 4.608 4.740 -0.000 0.000 0.191 36 N C 1.348 176.855 175.510 -0.005 0.000 1.031 36 N CA 2.279 55.311 53.050 -0.031 0.000 0.852 36 N CB -0.496 37.974 38.487 -0.027 0.000 1.018 36 N HN 0.689 nan 8.380 nan 0.000 0.423 37 N N 0.301 119.005 118.700 0.006 0.000 2.309 37 N HA -0.097 4.643 4.740 -0.000 0.000 0.182 37 N C 1.640 177.173 175.510 0.037 0.000 1.018 37 N CA 0.196 53.269 53.050 0.037 0.000 0.876 37 N CB -0.023 38.505 38.487 0.069 0.000 0.972 37 N HN 0.073 nan 8.380 nan 0.000 0.434 38 L N 1.501 122.725 121.223 0.002 0.000 2.056 38 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 38 L C 1.551 178.449 176.870 0.047 0.000 1.078 38 L CA 1.676 56.510 54.840 -0.011 0.000 0.749 38 L CB -0.596 41.390 42.059 -0.122 0.000 0.901 38 L HN 0.119 nan 8.230 nan 0.000 0.433 39 N N -0.435 118.300 118.700 0.059 0.000 2.120 39 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 39 N C 1.910 177.460 175.510 0.068 0.000 1.024 39 N CA 1.705 54.809 53.050 0.090 0.000 0.852 39 N CB -0.473 38.045 38.487 0.053 0.000 1.003 39 N HN 0.294 nan 8.380 nan 0.000 0.424 40 V N 1.341 121.286 119.914 0.052 0.000 2.295 40 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 40 V C 2.240 178.376 176.094 0.071 0.000 1.049 40 V CA 1.825 64.156 62.300 0.052 0.000 1.024 40 V CB -0.945 30.904 31.823 0.045 0.000 0.648 40 V HN 0.347 nan 8.190 nan 0.000 0.447 41 T N -0.669 113.934 114.554 0.082 0.000 2.746 41 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 41 T C 1.811 176.595 174.700 0.140 0.000 1.039 41 T CA 1.505 63.670 62.100 0.108 0.000 1.142 41 T CB -0.233 68.700 68.868 0.108 0.000 0.866 41 T HN 0.563 nan 8.240 nan 0.000 0.444 42 E N 0.457 120.730 120.200 0.121 0.000 2.150 42 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 42 E C 2.285 178.972 176.600 0.145 0.000 0.985 42 E CA 0.898 57.380 56.400 0.137 0.000 0.814 42 E CB -0.061 29.718 29.700 0.131 0.000 0.752 42 E HN 0.441 nan 8.360 nan 0.000 0.466 43 E N 1.583 121.847 120.200 0.106 0.000 2.038 43 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 43 E C 1.724 178.376 176.600 0.087 0.000 1.000 43 E CA 1.566 58.014 56.400 0.081 0.000 0.803 43 E CB 0.077 29.811 29.700 0.057 0.000 0.750 43 E HN 0.048 nan 8.360 nan 0.000 0.448 44 K N -1.080 119.375 120.400 0.092 0.000 2.147 44 K HA -0.163 4.157 4.320 -0.000 0.000 0.205 44 K C 2.175 178.819 176.600 0.072 0.000 1.049 44 K CA 1.292 57.620 56.287 0.069 0.000 0.936 44 K CB -0.311 32.227 32.500 0.064 0.000 0.722 44 K HN 0.237 nan 8.250 nan 0.000 0.446 45 Y N 1.609 121.928 120.300 0.031 0.000 2.200 45 Y HA -0.278 4.272 4.550 -0.000 0.000 0.290 45 Y C 2.644 178.559 175.900 0.026 0.000 1.137 45 Y CA 1.510 59.627 58.100 0.030 0.000 1.163 45 Y CB 0.109 38.591 38.460 0.037 0.000 0.988 45 Y HN 0.039 nan 8.280 nan 0.000 0.518 46 Q N 0.813 120.746 119.800 0.222 0.000 2.124 46 Q HA -0.242 4.098 4.340 -0.000 0.000 0.202 46 Q C 2.048 178.081 176.000 0.055 0.000 0.977 46 Q CA 2.188 58.077 55.803 0.142 0.000 0.850 46 Q CB -0.253 28.547 28.738 0.103 0.000 0.901 46 Q HN 0.614 nan 8.270 nan 0.000 0.429 47 E N -1.130 119.087 120.200 0.028 0.000 2.072 47 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 47 E C 1.727 178.301 176.600 -0.043 0.000 0.985 47 E CA 1.045 57.443 56.400 -0.003 0.000 0.801 47 E CB -0.246 29.453 29.700 -0.000 0.000 0.750 47 E HN 0.461 nan 8.360 nan 0.000 0.452 48 A N 0.555 123.314 122.820 -0.102 0.000 1.930 48 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 48 A C 2.079 179.569 177.584 -0.157 0.000 1.175 48 A CA 1.015 52.953 52.037 -0.165 0.000 0.627 48 A CB -0.508 18.311 19.000 -0.301 0.000 0.815 48 A HN 0.357 nan 8.150 nan 0.000 0.443 49 L N -0.408 120.728 121.223 -0.145 0.000 2.093 49 L HA 0.021 4.361 4.340 -0.000 0.000 0.208 49 L C 2.682 179.544 176.870 -0.013 0.000 1.085 49 L CA 1.869 56.676 54.840 -0.055 0.000 0.755 49 L CB -0.692 41.405 42.059 0.063 0.000 0.904 49 L HN 0.337 nan 8.230 nan 0.000 0.435 50 A N -0.594 122.222 122.820 -0.006 0.000 1.902 50 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 50 A C 2.137 179.716 177.584 -0.008 0.000 1.181 50 A CA 1.798 53.835 52.037 0.001 0.000 0.623 50 A CB -0.445 18.558 19.000 0.005 0.000 0.818 50 A HN 0.499 nan 8.150 nan 0.000 0.443 51 K N -1.011 119.376 120.400 -0.021 0.000 2.458 51 K HA 0.239 4.559 4.320 -0.000 0.000 0.194 51 K C 0.877 177.461 176.600 -0.025 0.000 1.024 51 K CA 0.396 56.670 56.287 -0.022 0.000 1.108 51 K CB -0.094 32.390 32.500 -0.026 0.000 0.846 51 K HN 0.615 nan 8.250 nan 0.000 0.518 52 G N 2.930 111.713 108.800 -0.029 0.000 2.283 52 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.280 52 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.280 52 G C -0.476 174.401 174.900 -0.039 0.000 1.029 52 G CA 0.340 45.423 45.100 -0.027 0.000 0.840 52 G HN 0.395 nan 8.290 nan 0.000 0.505 53 D N 0.164 120.527 120.400 -0.061 0.000 2.422 53 D HA 0.386 5.026 4.640 -0.000 0.000 0.227 53 D C 1.633 177.882 176.300 -0.084 0.000 1.190 53 D CA -0.143 53.817 54.000 -0.065 0.000 0.905 53 D CB 0.944 41.700 40.800 -0.072 0.000 1.034 53 D HN 0.031 nan 8.370 nan 0.000 0.507 54 V N 3.345 123.227 119.914 -0.053 0.000 2.427 54 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 54 V C 2.468 178.537 176.094 -0.042 0.000 1.051 54 V CA 1.568 63.842 62.300 -0.043 0.000 1.048 54 V CB -0.586 31.227 31.823 -0.016 0.000 0.666 54 V HN 0.531 nan 8.190 nan 0.000 0.456 55 T N 0.577 115.110 114.554 -0.035 0.000 2.746 55 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 55 T C 2.082 176.758 174.700 -0.039 0.000 1.039 55 T CA 1.757 63.841 62.100 -0.026 0.000 1.142 55 T CB -0.393 68.463 68.868 -0.020 0.000 0.866 55 T HN 0.575 nan 8.240 nan 0.000 0.444 56 A N 1.221 124.001 122.820 -0.066 0.000 1.898 56 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 56 A C 2.269 179.773 177.584 -0.134 0.000 1.181 56 A CA 1.528 53.513 52.037 -0.086 0.000 0.620 56 A CB -0.650 18.288 19.000 -0.104 0.000 0.819 56 A HN 0.549 nan 8.150 nan 0.000 0.442 57 Q N -0.534 119.134 119.800 -0.219 0.000 2.096 57 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 57 Q C 2.015 178.017 176.000 0.003 0.000 0.982 57 Q CA 1.706 57.315 55.803 -0.324 0.000 0.850 57 Q CB -0.335 28.221 28.738 -0.303 0.000 0.901 57 Q HN 0.746 nan 8.270 nan 0.000 0.422 58 I N 0.276 120.854 120.570 0.015 0.000 2.353 58 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 58 I C 2.300 178.452 176.117 0.058 0.000 1.119 58 I CA 0.741 62.076 61.300 0.057 0.000 1.417 58 I CB -0.296 37.725 38.000 0.035 0.000 1.078 58 I HN 0.147 nan 8.210 nan 0.000 0.421 59 A N 0.288 123.126 122.820 0.031 0.000 2.015 59 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 59 A C 2.019 179.639 177.584 0.059 0.000 1.163 59 A CA 1.245 53.303 52.037 0.034 0.000 0.646 59 A CB -0.409 18.599 19.000 0.015 0.000 0.806 59 A HN 0.318 nan 8.150 nan 0.000 0.448 60 L N -0.225 121.049 121.223 0.085 0.000 2.558 60 L HA 0.022 4.362 4.340 -0.000 0.000 0.225 60 L C 2.300 179.277 176.870 0.177 0.000 1.128 60 L CA 1.043 55.966 54.840 0.139 0.000 0.868 60 L CB -0.686 41.484 42.059 0.185 0.000 1.006 60 L HN 0.462 nan 8.230 nan 0.000 0.454 61 Q N -0.186 119.712 119.800 0.163 0.000 2.096 61 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 61 Q C -0.390 175.678 176.000 0.114 0.000 0.982 61 Q CA 1.740 57.627 55.803 0.139 0.000 0.850 61 Q CB -1.027 27.781 28.738 0.117 0.000 0.901 61 Q HN 0.414 nan 8.270 nan 0.000 0.422 62 P HA -0.140 nan 4.420 nan 0.000 0.216 62 P C 0.957 178.349 177.300 0.154 0.000 1.153 62 P CA 1.806 64.968 63.100 0.104 0.000 0.848 62 P CB -0.101 31.634 31.700 0.058 0.000 0.787 63 A N -0.743 122.164 122.820 0.144 0.000 1.902 63 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 63 A C 2.232 179.931 177.584 0.192 0.000 1.181 63 A CA 1.463 53.612 52.037 0.186 0.000 0.623 63 A CB -1.672 17.414 19.000 0.143 0.000 0.818 63 A HN 0.162 nan 8.150 nan 0.000 0.443 64 L N -0.717 120.590 121.223 0.140 0.000 2.093 64 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 64 L C 2.486 179.400 176.870 0.074 0.000 1.085 64 L CA 2.127 57.017 54.840 0.085 0.000 0.755 64 L CB -0.215 41.865 42.059 0.035 0.000 0.904 64 L HN 0.458 nan 8.230 nan 0.000 0.435 65 K N -1.098 119.366 120.400 0.107 0.000 2.062 65 K HA -0.222 4.098 4.320 -0.000 0.000 0.205 65 K C 2.120 178.817 176.600 0.162 0.000 1.051 65 K CA 1.535 57.883 56.287 0.103 0.000 0.941 65 K CB -0.257 32.310 32.500 0.112 0.000 0.719 65 K HN 0.231 nan 8.250 nan 0.000 0.440 66 F N 2.122 122.117 119.950 0.074 0.000 2.075 66 F HA -0.151 4.376 4.527 -0.000 0.000 0.297 66 F C 1.436 177.292 175.800 0.093 0.000 1.113 66 F CA 2.094 60.161 58.000 0.111 0.000 1.218 66 F CB -0.407 38.671 39.000 0.130 0.000 0.984 66 F HN 0.139 nan 8.300 nan 0.000 0.472 67 N N -0.409 118.310 118.700 0.032 0.000 2.250 67 N HA 0.009 4.749 4.740 -0.000 0.000 0.181 67 N C 2.058 177.525 175.510 -0.071 0.000 1.017 67 N CA 0.950 53.945 53.050 -0.091 0.000 0.866 67 N CB -0.676 37.830 38.487 0.031 0.000 0.985 67 N HN 0.396 nan 8.380 nan 0.000 0.429 68 G N 0.252 109.029 108.800 -0.038 0.000 2.404 68 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.215 68 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.215 68 G C 1.573 176.435 174.900 -0.063 0.000 1.174 68 G CA 0.840 45.904 45.100 -0.060 0.000 0.780 68 G HN 0.375 nan 8.290 nan 0.000 0.537 69 G N 0.887 109.645 108.800 -0.071 0.000 2.440 69 G HA2 0.029 3.989 3.960 -0.000 0.000 0.218 69 G HA3 0.029 3.989 3.960 -0.000 0.000 0.218 69 G C 1.804 176.610 174.900 -0.156 0.000 1.154 69 G CA 1.403 46.437 45.100 -0.110 0.000 0.767 69 G HN 0.592 nan 8.290 nan 0.000 0.552 70 G N -0.031 108.672 108.800 -0.161 0.000 2.440 70 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.218 70 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.218 70 G C 1.622 176.507 174.900 -0.026 0.000 1.154 70 G CA 1.504 46.533 45.100 -0.120 0.000 0.767 70 G HN 0.566 nan 8.290 nan 0.000 0.552 71 H N 0.735 119.736 119.070 -0.115 0.000 2.326 71 H HA 0.099 4.655 4.556 -0.000 0.000 0.301 71 H C 2.521 177.812 175.328 -0.061 0.000 1.081 71 H CA 1.424 57.467 56.048 -0.007 0.000 1.334 71 H CB -0.313 29.456 29.762 0.011 0.000 1.385 71 H HN 0.323 nan 8.280 nan 0.000 0.504 72 I N 0.355 120.784 120.570 -0.235 0.000 2.127 72 I HA -0.336 3.834 4.170 -0.000 0.000 0.241 72 I C 2.083 178.003 176.117 -0.328 0.000 1.075 72 I CA 1.445 62.562 61.300 -0.305 0.000 1.334 72 I CB -0.357 37.500 38.000 -0.238 0.000 1.040 72 I HN 0.348 nan 8.210 nan 0.000 0.405 73 N N 0.304 118.754 118.700 -0.416 0.000 2.069 73 N HA -0.212 4.528 4.740 -0.000 0.000 0.191 73 N C 1.846 176.950 175.510 -0.677 0.000 1.031 73 N CA 1.727 54.365 53.050 -0.686 0.000 0.852 73 N CB -0.767 36.916 38.487 -1.339 0.000 1.018 73 N HN 0.488 nan 8.380 nan 0.000 0.423 74 H N 0.201 118.929 119.070 -0.569 0.000 2.423 74 H HA 0.139 4.695 4.556 -0.000 0.000 0.297 74 H C 2.166 177.025 175.328 -0.781 0.000 1.075 74 H CA 1.289 56.877 56.048 -0.766 0.000 1.342 74 H CB -0.024 29.099 29.762 -1.065 0.000 1.395 74 H HN 0.120 nan 8.280 nan 0.000 0.530 75 S N 0.002 115.543 115.700 -0.266 0.000 2.368 75 S HA -0.125 4.345 4.470 -0.000 0.000 0.225 75 S C 2.165 176.766 174.600 0.003 0.000 1.030 75 S CA 1.194 59.412 58.200 0.029 0.000 0.999 75 S CB -0.160 63.011 63.200 -0.050 0.000 0.844 75 S HN 0.311 nan 8.310 nan 0.000 0.459 76 I N 0.227 120.765 120.570 -0.054 0.000 2.252 76 I HA -0.142 4.028 4.170 -0.000 0.000 0.245 76 I C 2.126 178.303 176.117 0.100 0.000 1.102 76 I CA 0.992 62.325 61.300 0.055 0.000 1.385 76 I CB -0.325 37.747 38.000 0.120 0.000 1.064 76 I HN 0.200 nan 8.210 nan 0.000 0.414 77 F N 1.239 121.072 119.950 -0.194 0.000 2.091 77 F HA -0.254 4.273 4.527 -0.000 0.000 0.299 77 F C 2.123 177.919 175.800 -0.007 0.000 1.103 77 F CA 1.480 59.367 58.000 -0.188 0.000 1.228 77 F CB -0.753 38.029 39.000 -0.364 0.000 0.984 77 F HN 0.056 nan 8.300 nan 0.000 0.477 78 W N 0.165 121.543 121.300 0.130 0.000 2.338 78 W HA -0.261 4.399 4.660 -0.000 0.000 0.304 78 W C 2.682 179.229 176.519 0.046 0.000 1.212 78 W CA 1.306 58.681 57.345 0.049 0.000 1.264 78 W CB -1.238 28.277 29.460 0.092 0.000 1.142 78 W HN 0.118 nan 8.180 nan 0.000 0.512 79 T N -2.747 111.959 114.554 0.254 0.000 3.035 79 T HA -0.078 4.272 4.350 -0.000 0.000 0.268 79 T C 1.124 175.880 174.700 0.093 0.000 1.109 79 T CA 1.271 63.471 62.100 0.167 0.000 1.119 79 T CB -0.703 68.243 68.868 0.130 0.000 0.900 79 T HN 0.267 nan 8.240 nan 0.000 0.503 80 N N 0.292 119.007 118.700 0.026 0.000 2.494 80 N HA 0.216 4.956 4.740 -0.000 0.000 0.182 80 N C -0.178 175.231 175.510 -0.168 0.000 1.076 80 N CA 0.094 53.101 53.050 -0.072 0.000 0.908 80 N CB -0.029 38.416 38.487 -0.071 0.000 0.967 80 N HN 0.429 nan 8.380 nan 0.000 0.449 81 L N -0.478 120.673 121.223 -0.120 0.000 2.330 81 L HA 0.547 4.887 4.340 -0.000 0.000 0.271 81 L C -0.213 176.595 176.870 -0.103 0.000 1.013 81 L CA -0.675 54.061 54.840 -0.173 0.000 0.816 81 L CB 1.984 43.903 42.059 -0.234 0.000 1.287 81 L HN -0.212 nan 8.230 nan 0.000 0.435 82 S N 0.793 116.365 115.700 -0.213 0.000 2.542 82 S HA 0.441 4.911 4.470 -0.000 0.000 0.276 82 S C -2.358 172.115 174.600 -0.211 0.000 1.148 82 S CA -0.896 57.182 58.200 -0.204 0.000 0.886 82 S CB 2.014 65.190 63.200 -0.040 0.000 1.109 82 S HN 0.423 nan 8.310 nan 0.000 0.458 83 P HA -0.011 nan 4.420 nan 0.000 0.222 83 P C 0.380 177.661 177.300 -0.032 0.000 1.147 83 P CA 0.907 63.939 63.100 -0.114 0.000 0.790 83 P CB -0.025 31.618 31.700 -0.095 0.000 0.780 84 N N -0.146 118.542 118.700 -0.020 0.000 2.268 84 N HA 0.080 4.820 4.740 -0.000 0.000 0.204 84 N C 1.200 176.724 175.510 0.024 0.000 1.124 84 N CA 0.172 53.230 53.050 0.014 0.000 0.838 84 N CB 0.391 38.894 38.487 0.026 0.000 0.994 84 N HN 0.157 nan 8.380 nan 0.000 0.489 85 G N -0.565 108.233 108.800 -0.005 0.000 2.494 85 G HA2 0.537 4.497 3.960 -0.000 0.000 0.270 85 G HA3 0.537 4.497 3.960 -0.000 0.000 0.270 85 G C 0.427 175.360 174.900 0.055 0.000 1.423 85 G CA 0.288 45.392 45.100 0.006 0.000 1.055 85 G HN 0.312 nan 8.290 nan 0.000 0.536 86 G N -2.844 106.018 108.800 0.104 0.000 2.685 86 G HA2 0.509 4.469 3.960 -0.000 0.000 0.387 86 G HA3 0.509 4.469 3.960 -0.000 0.000 0.387 86 G C 0.810 175.908 174.900 0.330 0.000 1.324 86 G CA 0.426 45.646 45.100 0.201 0.000 0.878 86 G HN 2.795 nan 8.290 nan 0.000 0.527 87 G N -0.905 108.052 108.800 0.262 0.000 2.525 87 G HA2 0.202 4.162 3.960 -0.000 0.000 0.248 87 G HA3 0.202 4.162 3.960 -0.000 0.000 0.248 87 G C -0.114 174.793 174.900 0.012 0.000 1.238 87 G CA 1.103 46.279 45.100 0.127 0.000 0.926 87 G HN 1.593 nan 8.290 nan 0.000 0.574 88 E N 0.595 120.597 120.200 -0.330 0.000 2.359 88 E HA 0.585 4.935 4.350 -0.000 0.000 0.266 88 E C -2.552 173.492 176.600 -0.927 0.000 0.920 88 E CA -1.706 54.117 56.400 -0.961 0.000 0.788 88 E CB 2.282 31.365 29.700 -1.027 0.000 1.279 88 E HN 0.360 nan 8.360 nan 0.000 0.438 89 P HA 0.138 nan 4.420 nan 0.000 0.276 89 P C -1.275 175.766 177.300 -0.431 0.000 1.261 89 P CA -0.393 62.268 63.100 -0.733 0.000 0.800 89 P CB 0.552 31.772 31.700 -0.801 0.000 1.066 90 K N -0.042 120.219 120.400 -0.231 0.000 2.508 90 K HA 0.693 5.013 4.320 -0.000 0.000 0.260 90 K C 0.126 176.667 176.600 -0.097 0.000 0.949 90 K CA -0.458 55.733 56.287 -0.160 0.000 0.834 90 K CB 1.393 33.827 32.500 -0.110 0.000 1.365 90 K HN 0.743 nan 8.250 nan 0.000 0.437 91 G N 1.790 110.543 108.800 -0.079 0.000 2.499 91 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.232 91 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.232 91 G C 0.577 175.456 174.900 -0.034 0.000 1.251 91 G CA 0.309 45.386 45.100 -0.039 0.000 0.917 91 G HN 0.570 nan 8.290 nan 0.000 0.580 92 E N -0.253 119.958 120.200 0.017 0.000 2.097 92 E HA -0.122 4.228 4.350 -0.000 0.000 0.196 92 E C 2.653 179.234 176.600 -0.030 0.000 1.000 92 E CA 1.600 58.038 56.400 0.062 0.000 0.804 92 E CB -0.219 29.591 29.700 0.183 0.000 0.740 92 E HN 0.457 nan 8.360 nan 0.000 0.454 93 L N 0.312 121.463 121.223 -0.120 0.000 1.994 93 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 93 L C 2.627 179.317 176.870 -0.301 0.000 1.071 93 L CA 1.123 55.735 54.840 -0.379 0.000 0.745 93 L CB -0.306 41.606 42.059 -0.244 0.000 0.892 93 L HN 0.200 nan 8.230 nan 0.000 0.431 94 L N 0.220 121.303 121.223 -0.234 0.000 2.079 94 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 94 L C 2.380 179.161 176.870 -0.147 0.000 1.081 94 L CA 1.968 56.670 54.840 -0.229 0.000 0.752 94 L CB -0.699 41.213 42.059 -0.245 0.000 0.896 94 L HN 0.352 nan 8.230 nan 0.000 0.433 95 E N -0.615 119.516 120.200 -0.114 0.000 2.077 95 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 95 E C 2.040 178.601 176.600 -0.065 0.000 0.989 95 E CA 1.076 57.436 56.400 -0.068 0.000 0.800 95 E CB -0.137 29.543 29.700 -0.034 0.000 0.746 95 E HN 0.623 nan 8.360 nan 0.000 0.452 96 A N 1.077 123.837 122.820 -0.099 0.000 1.968 96 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 96 A C 2.059 179.594 177.584 -0.082 0.000 1.169 96 A CA 0.736 52.722 52.037 -0.086 0.000 0.638 96 A CB -0.309 18.604 19.000 -0.146 0.000 0.812 96 A HN 0.280 nan 8.150 nan 0.000 0.446 97 I N 0.121 120.639 120.570 -0.088 0.000 2.202 97 I HA -0.211 3.959 4.170 -0.000 0.000 0.242 97 I C 2.222 178.396 176.117 0.096 0.000 1.091 97 I CA 1.589 62.906 61.300 0.027 0.000 1.368 97 I CB -1.252 36.692 38.000 -0.093 0.000 1.058 97 I HN 0.359 nan 8.210 nan 0.000 0.410 98 K N 0.382 120.796 120.400 0.024 0.000 2.026 98 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 98 K C 2.254 178.849 176.600 -0.009 0.000 1.048 98 K CA 1.374 57.677 56.287 0.028 0.000 0.929 98 K CB -0.250 32.249 32.500 -0.003 0.000 0.713 98 K HN 0.197 nan 8.250 nan 0.000 0.439 99 R N 1.132 121.600 120.500 -0.053 0.000 2.083 99 R HA -0.170 4.170 4.340 -0.000 0.000 0.237 99 R C 1.292 177.478 176.300 -0.190 0.000 1.137 99 R CA 2.081 58.119 56.100 -0.104 0.000 0.951 99 R CB -0.018 30.218 30.300 -0.107 0.000 0.851 99 R HN 0.168 nan 8.270 nan 0.000 0.434 100 D N -1.195 119.044 120.400 -0.268 0.000 2.305 100 D HA -0.043 4.597 4.640 -0.000 0.000 0.206 100 D C 0.879 176.799 176.300 -0.632 0.000 0.974 100 D CA 0.905 54.594 54.000 -0.518 0.000 0.871 100 D CB 0.259 40.647 40.800 -0.687 0.000 0.947 100 D HN 0.256 nan 8.370 nan 0.000 0.516 101 F N -0.867 119.086 119.950 0.004 0.000 2.728 101 F HA 0.312 4.839 4.527 -0.000 0.000 0.314 101 F C 1.896 177.710 175.800 0.025 0.000 1.094 101 F CA 0.237 58.264 58.000 0.045 0.000 1.217 101 F CB 1.141 40.215 39.000 0.124 0.000 1.056 101 F HN 0.025 nan 8.300 nan 0.000 0.577 102 G N 0.431 109.307 108.800 0.127 0.000 2.659 102 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.212 102 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.212 102 G C 0.257 175.203 174.900 0.077 0.000 1.226 102 G CA 0.099 45.246 45.100 0.078 0.000 0.739 102 G HN 0.792 nan 8.290 nan 0.000 0.528 103 S N -1.301 114.468 115.700 0.116 0.000 2.587 103 S HA 0.603 5.073 4.470 -0.000 0.000 0.269 103 S C 0.271 174.959 174.600 0.147 0.000 1.154 103 S CA 0.420 58.682 58.200 0.102 0.000 0.824 103 S CB 1.061 64.298 63.200 0.061 0.000 1.118 103 S HN 1.350 nan 8.310 nan 0.000 0.462 104 F N 1.677 121.620 119.950 -0.012 0.000 2.161 104 F HA -0.055 4.472 4.527 -0.000 0.000 0.300 104 F C 1.810 177.607 175.800 -0.004 0.000 1.089 104 F CA 2.172 60.164 58.000 -0.013 0.000 1.282 104 F CB -0.377 38.553 39.000 -0.115 0.000 1.010 104 F HN 0.739 nan 8.300 nan 0.000 0.485 105 D N 0.169 120.513 120.400 -0.092 0.000 2.144 105 D HA -0.160 4.480 4.640 -0.000 0.000 0.200 105 D C 2.133 178.282 176.300 -0.252 0.000 0.978 105 D CA 1.155 55.010 54.000 -0.242 0.000 0.833 105 D CB -0.157 40.579 40.800 -0.107 0.000 0.961 105 D HN 0.396 nan 8.370 nan 0.000 0.470 106 K N 0.064 120.397 120.400 -0.112 0.000 2.148 106 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 106 K C 2.037 178.551 176.600 -0.143 0.000 1.050 106 K CA 0.416 56.657 56.287 -0.077 0.000 0.942 106 K CB -0.172 32.351 32.500 0.038 0.000 0.724 106 K HN 0.105 nan 8.250 nan 0.000 0.446 107 F N 2.603 122.359 119.950 -0.323 0.000 2.075 107 F HA -0.171 4.356 4.527 -0.000 0.000 0.297 107 F C 1.813 177.300 175.800 -0.521 0.000 1.113 107 F CA 1.521 59.188 58.000 -0.554 0.000 1.218 107 F CB -0.152 38.534 39.000 -0.522 0.000 0.984 107 F HN -0.204 nan 8.300 nan 0.000 0.472 108 K N 0.166 119.937 120.400 -1.049 0.000 2.074 108 K HA -0.277 4.043 4.320 -0.000 0.000 0.209 108 K C 2.204 178.406 176.600 -0.663 0.000 1.048 108 K CA 1.976 57.545 56.287 -1.197 0.000 0.926 108 K CB -0.454 31.224 32.500 -1.372 0.000 0.713 108 K HN 0.506 nan 8.250 nan 0.000 0.444 109 E N 1.224 121.133 120.200 -0.484 0.000 2.051 109 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 109 E C 1.692 178.152 176.600 -0.233 0.000 0.991 109 E CA 1.271 57.498 56.400 -0.288 0.000 0.799 109 E CB 0.225 29.801 29.700 -0.206 0.000 0.748 109 E HN 0.179 nan 8.360 nan 0.000 0.449 110 K N 0.131 120.371 120.400 -0.267 0.000 2.103 110 K HA -0.122 4.198 4.320 -0.000 0.000 0.204 110 K C 2.247 178.724 176.600 -0.205 0.000 1.052 110 K CA 0.616 56.792 56.287 -0.185 0.000 0.945 110 K CB -0.143 32.280 32.500 -0.128 0.000 0.722 110 K HN 0.169 nan 8.250 nan 0.000 0.443 111 L N 1.483 122.489 121.223 -0.361 0.000 2.109 111 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 111 L C 2.028 178.817 176.870 -0.135 0.000 1.086 111 L CA 1.850 56.535 54.840 -0.258 0.000 0.760 111 L CB -0.673 41.140 42.059 -0.409 0.000 0.910 111 L HN 0.048 nan 8.230 nan 0.000 0.437 112 T N -0.188 114.307 114.554 -0.100 0.000 2.746 112 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 112 T C 1.902 176.556 174.700 -0.078 0.000 1.039 112 T CA 1.307 63.378 62.100 -0.047 0.000 1.142 112 T CB -0.436 68.424 68.868 -0.012 0.000 0.866 112 T HN 0.504 nan 8.240 nan 0.000 0.444 113 A N 1.442 124.212 122.820 -0.084 0.000 1.877 113 A HA 0.164 4.484 4.320 -0.000 0.000 0.216 113 A C 2.635 180.192 177.584 -0.045 0.000 1.186 113 A CA 1.814 53.814 52.037 -0.062 0.000 0.620 113 A CB -1.097 17.869 19.000 -0.056 0.000 0.822 113 A HN 0.500 nan 8.150 nan 0.000 0.443 114 A N -0.661 122.136 122.820 -0.039 0.000 1.933 114 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 114 A C 2.423 179.995 177.584 -0.020 0.000 1.175 114 A CA 2.040 54.071 52.037 -0.009 0.000 0.628 114 A CB -0.694 18.317 19.000 0.018 0.000 0.814 114 A HN 0.454 nan 8.150 nan 0.000 0.444 115 S N -0.491 115.175 115.700 -0.056 0.000 2.357 115 S HA -0.088 4.382 4.470 -0.000 0.000 0.221 115 S C 1.850 176.406 174.600 -0.074 0.000 1.031 115 S CA 1.304 59.456 58.200 -0.080 0.000 0.982 115 S CB -0.381 62.735 63.200 -0.140 0.000 0.853 115 S HN 0.330 nan 8.310 nan 0.000 0.458 116 V N 1.712 121.580 119.914 -0.077 0.000 2.515 116 V HA -0.088 4.032 4.120 -0.000 0.000 0.250 116 V C 2.427 178.492 176.094 -0.047 0.000 1.058 116 V CA 1.775 64.032 62.300 -0.073 0.000 1.064 116 V CB -1.252 30.526 31.823 -0.075 0.000 0.675 116 V HN 0.595 nan 8.190 nan 0.000 0.461 117 G N -0.374 108.405 108.800 -0.035 0.000 2.744 117 G HA2 0.001 3.961 3.960 -0.000 0.000 0.211 117 G HA3 0.001 3.961 3.960 -0.000 0.000 0.211 117 G C 0.640 175.531 174.900 -0.015 0.000 1.143 117 G CA 0.030 45.118 45.100 -0.021 0.000 0.788 117 G HN 0.371 nan 8.290 nan 0.000 0.534 118 V N 1.413 121.316 119.914 -0.018 0.000 2.540 118 V HA 0.025 4.145 4.120 -0.000 0.000 0.297 118 V C 0.196 176.270 176.094 -0.034 0.000 1.024 118 V CA 0.261 62.551 62.300 -0.017 0.000 1.105 118 V CB 0.844 32.654 31.823 -0.022 0.000 0.938 118 V HN 0.407 nan 8.190 nan 0.000 0.482 119 Q N 4.337 124.117 119.800 -0.033 0.000 2.377 119 Q HA 0.541 4.881 4.340 -0.000 0.000 0.249 119 Q C 0.816 176.768 176.000 -0.080 0.000 1.005 119 Q CA 0.492 56.268 55.803 -0.045 0.000 0.912 119 Q CB 1.263 29.983 28.738 -0.031 0.000 1.223 119 Q HN 1.095 nan 8.270 nan 0.000 0.459 120 G N 2.130 110.864 108.800 -0.109 0.000 2.508 120 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.220 120 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.220 120 G C -0.573 174.157 174.900 -0.284 0.000 1.287 120 G CA -0.677 44.312 45.100 -0.184 0.000 0.916 120 G HN 0.512 nan 8.290 nan 0.000 0.574 121 S N 0.442 115.850 115.700 -0.488 0.000 2.586 121 S HA 0.783 5.253 4.470 -0.000 0.000 0.274 121 S C 0.736 175.043 174.600 -0.488 0.000 1.281 121 S CA 0.825 58.498 58.200 -0.878 0.000 1.035 121 S CB 1.161 63.165 63.200 -1.993 0.000 0.962 121 S HN 2.191 nan 8.310 nan 0.000 0.512 122 G N 0.603 109.229 108.800 -0.290 0.000 2.341 122 G HA2 0.486 4.446 3.960 -0.000 0.000 0.299 122 G HA3 0.486 4.446 3.960 -0.000 0.000 0.299 122 G C -2.600 172.361 174.900 0.101 0.000 1.274 122 G CA -0.858 44.329 45.100 0.145 0.000 0.853 122 G HN 0.553 nan 8.290 nan 0.000 0.493 123 W N -0.771 120.564 121.300 0.059 0.000 3.033 123 W HA 0.662 5.322 4.660 0.000 0.000 0.336 123 W C 0.211 176.638 176.519 -0.154 0.000 1.173 123 W CA -0.301 56.966 57.345 -0.131 0.000 1.185 123 W CB 2.433 31.782 29.460 -0.185 0.000 1.425 123 W HN 0.911 nan 8.180 nan 0.000 0.536 124 G N 1.004 109.739 108.800 -0.108 0.000 2.416 124 G HA2 0.626 4.586 3.960 -0.000 0.000 0.324 124 G HA3 0.626 4.586 3.960 -0.000 0.000 0.324 124 G C -2.100 172.692 174.900 -0.180 0.000 1.194 124 G CA -0.488 44.573 45.100 -0.065 0.000 0.922 124 G HN 0.422 nan 8.290 nan 0.000 0.467 125 W N 1.245 122.624 121.300 0.132 0.000 2.844 125 W HA 0.546 5.206 4.660 -0.000 0.000 0.340 125 W C -0.714 175.911 176.519 0.178 0.000 1.093 125 W CA -0.977 56.454 57.345 0.143 0.000 1.212 125 W CB 2.488 32.017 29.460 0.115 0.000 1.422 125 W HN 0.442 nan 8.180 nan 0.000 0.515 126 L N 3.151 124.692 121.223 0.531 0.000 2.280 126 L HA 0.909 5.249 4.340 -0.000 0.000 0.287 126 L C -0.140 177.012 176.870 0.468 0.000 1.023 126 L CA -0.072 55.069 54.840 0.500 0.000 0.819 126 L CB 0.434 42.824 42.059 0.550 0.000 1.212 126 L HN 0.448 nan 8.230 nan 0.000 0.420 127 G N 3.272 112.312 108.800 0.399 0.000 2.630 127 G HA2 0.528 4.488 3.960 -0.000 0.000 0.296 127 G HA3 0.528 4.488 3.960 -0.000 0.000 0.296 127 G C -1.864 173.252 174.900 0.359 0.000 1.285 127 G CA -0.563 44.724 45.100 0.311 0.000 0.958 127 G HN 0.463 nan 8.290 nan 0.000 0.479 128 F N 0.622 120.669 119.950 0.162 0.000 2.444 128 F HA 0.502 5.029 4.527 -0.000 0.000 0.342 128 F C -0.015 175.846 175.800 0.101 0.000 1.121 128 F CA -1.299 56.802 58.000 0.168 0.000 0.997 128 F CB 1.758 40.872 39.000 0.190 0.000 1.130 128 F HN 0.413 nan 8.300 nan 0.000 0.454 129 N N 5.635 123.964 118.700 -0.618 0.000 2.500 129 N HA 0.144 4.884 4.740 -0.000 0.000 0.236 129 N C 0.785 175.815 175.510 -0.800 0.000 1.022 129 N CA -0.244 52.507 53.050 -0.498 0.000 0.935 129 N CB 0.639 38.958 38.487 -0.280 0.000 1.147 129 N HN 0.702 nan 8.380 nan 0.000 0.512 130 K N 1.704 121.809 120.400 -0.492 0.000 2.097 130 K HA -0.220 4.100 4.320 -0.000 0.000 0.206 130 K C 1.455 177.942 176.600 -0.188 0.000 1.049 130 K CA 1.141 57.275 56.287 -0.255 0.000 0.933 130 K CB 0.122 32.622 32.500 0.001 0.000 0.717 130 K HN 0.650 nan 8.250 nan 0.000 0.442 131 E N 0.553 120.648 120.200 -0.175 0.000 2.051 131 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 131 E C 1.751 178.246 176.600 -0.175 0.000 0.991 131 E CA 1.043 57.363 56.400 -0.134 0.000 0.799 131 E CB 0.272 29.907 29.700 -0.109 0.000 0.748 131 E HN 0.097 nan 8.360 nan 0.000 0.449 132 R N -0.860 119.490 120.500 -0.250 0.000 2.246 132 R HA 0.102 4.442 4.340 -0.000 0.000 0.199 132 R C 1.337 177.362 176.300 -0.458 0.000 0.984 132 R CA 0.804 56.699 56.100 -0.341 0.000 1.015 132 R CB -0.051 30.046 30.300 -0.339 0.000 0.930 132 R HN 0.351 nan 8.270 nan 0.000 0.475 133 G N 1.754 110.328 108.800 -0.376 0.000 2.221 133 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.265 133 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.265 133 G C -0.320 174.621 174.900 0.069 0.000 1.041 133 G CA 0.593 45.584 45.100 -0.181 0.000 0.807 133 G HN 0.545 nan 8.290 nan 0.000 0.502 134 H N -1.790 117.146 119.070 -0.225 0.000 2.894 134 H HA 0.602 5.158 4.556 -0.000 0.000 0.368 134 H C 0.393 175.698 175.328 -0.038 0.000 1.181 134 H CA -1.362 54.653 56.048 -0.054 0.000 1.146 134 H CB 1.542 31.249 29.762 -0.092 0.000 1.839 134 H HN 0.107 nan 8.280 nan 0.000 0.557 135 L N 1.437 122.780 121.223 0.200 0.000 2.436 135 L HA 0.257 4.597 4.340 -0.000 0.000 0.265 135 L C -0.118 176.864 176.870 0.186 0.000 1.168 135 L CA 0.214 55.212 54.840 0.264 0.000 0.815 135 L CB 0.849 43.091 42.059 0.305 0.000 1.109 135 L HN 0.501 nan 8.230 nan 0.000 0.462 136 Q N 1.838 121.846 119.800 0.347 0.000 2.340 136 Q HA 0.505 4.845 4.340 -0.000 0.000 0.276 136 Q C -1.556 174.705 176.000 0.434 0.000 1.048 136 Q CA -0.593 55.414 55.803 0.340 0.000 0.832 136 Q CB 2.674 31.515 28.738 0.172 0.000 1.373 136 Q HN 0.520 nan 8.270 nan 0.000 0.409 137 I N 2.339 123.171 120.570 0.438 0.000 2.359 137 I HA 0.731 4.901 4.170 -0.000 0.000 0.294 137 I C -0.330 175.938 176.117 0.251 0.000 0.987 137 I CA -0.386 61.118 61.300 0.340 0.000 1.225 137 I CB 1.613 39.772 38.000 0.265 0.000 1.366 137 I HN 0.674 nan 8.210 nan 0.000 0.466 138 A N 4.979 127.956 122.820 0.262 0.000 2.566 138 A HA 0.954 5.274 4.320 -0.000 0.000 0.292 138 A C -1.313 176.432 177.584 0.268 0.000 1.112 138 A CA -0.628 51.544 52.037 0.225 0.000 0.707 138 A CB 1.841 20.957 19.000 0.194 0.000 1.302 138 A HN 0.743 nan 8.150 nan 0.000 0.409 139 A N -0.110 122.842 122.820 0.220 0.000 2.371 139 A HA 0.665 4.985 4.320 -0.000 0.000 0.311 139 A C -0.703 177.028 177.584 0.245 0.000 1.068 139 A CA -0.391 51.784 52.037 0.231 0.000 0.744 139 A CB 0.775 19.857 19.000 0.138 0.000 1.239 139 A HN 1.233 nan 8.150 nan 0.000 0.435 140 C N 3.482 122.980 119.300 0.330 0.000 2.507 140 C HA 0.785 5.245 4.460 -0.000 0.000 0.319 140 C C -2.345 172.821 174.990 0.294 0.000 1.208 140 C CA -0.992 58.199 59.018 0.288 0.000 1.619 140 C CB 1.734 29.665 27.740 0.318 0.000 2.230 140 C HN 0.757 nan 8.230 nan 0.000 0.492 141 P HA 0.215 nan 4.420 nan 0.000 0.281 141 P C 0.004 177.486 177.300 0.304 0.000 1.249 141 P CA 0.422 63.637 63.100 0.191 0.000 0.810 141 P CB 0.691 32.460 31.700 0.116 0.000 1.008 142 N N 1.297 120.174 118.700 0.294 0.000 1.276 142 N HA -0.238 4.502 4.740 -0.000 0.000 0.137 142 N C 0.782 176.854 175.510 0.936 0.000 0.642 142 N CA 1.282 54.680 53.050 0.579 0.000 0.986 142 N CB -1.359 37.429 38.487 0.501 0.000 1.277 142 N HN 0.586 nan 8.380 nan 0.000 0.495 143 Q N 1.512 121.729 119.800 0.695 0.000 2.159 143 Q HA 0.227 4.567 4.340 -0.000 0.000 0.217 143 Q C -0.959 175.145 176.000 0.172 0.000 0.818 143 Q CA -0.007 56.027 55.803 0.385 0.000 1.008 143 Q CB -0.057 28.724 28.738 0.073 0.000 1.148 143 Q HN 0.421 nan 8.270 nan 0.000 0.491 144 D N 3.991 124.523 120.400 0.220 0.000 2.451 144 D HA 0.019 4.659 4.640 -0.000 0.000 0.254 144 D C -2.105 174.189 176.300 -0.010 0.000 1.204 144 D CA -0.689 53.374 54.000 0.105 0.000 0.896 144 D CB 0.675 41.550 40.800 0.126 0.000 1.136 144 D HN 0.107 nan 8.370 nan 0.000 0.499 145 P HA -0.014 nan 4.420 nan 0.000 0.275 145 P C 0.778 177.905 177.300 -0.288 0.000 1.228 145 P CA -0.625 62.328 63.100 -0.245 0.000 0.786 145 P CB 1.254 32.819 31.700 -0.225 0.000 0.927 146 L N 3.157 124.052 121.223 -0.546 0.000 1.976 146 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 146 L C 2.764 179.435 176.870 -0.332 0.000 1.071 146 L CA 2.063 56.570 54.840 -0.554 0.000 0.746 146 L CB -1.227 40.194 42.059 -1.062 0.000 0.890 146 L HN 0.440 nan 8.230 nan 0.000 0.432 147 Q N -1.061 118.543 119.800 -0.327 0.000 2.050 147 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 147 Q C 2.021 177.939 176.000 -0.137 0.000 0.980 147 Q CA 1.580 57.266 55.803 -0.195 0.000 0.840 147 Q CB -0.506 28.130 28.738 -0.171 0.000 0.898 147 Q HN 0.677 nan 8.270 nan 0.000 0.424 148 G N -0.486 108.231 108.800 -0.139 0.000 2.450 148 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.220 148 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.220 148 G C 1.376 176.235 174.900 -0.068 0.000 1.130 148 G CA 1.543 46.587 45.100 -0.093 0.000 0.760 148 G HN 0.558 nan 8.290 nan 0.000 0.557 149 T N -3.476 111.033 114.554 -0.075 0.000 2.990 149 T HA 0.106 4.456 4.350 -0.000 0.000 0.250 149 T C 1.971 176.649 174.700 -0.037 0.000 1.041 149 T CA 1.498 63.573 62.100 -0.041 0.000 1.010 149 T CB 0.279 69.135 68.868 -0.020 0.000 1.003 149 T HN 0.324 nan 8.240 nan 0.000 0.499 150 T N -3.193 111.326 114.554 -0.059 0.000 2.969 150 T HA 0.525 4.875 4.350 -0.000 0.000 0.258 150 T C 1.930 176.601 174.700 -0.049 0.000 0.962 150 T CA 0.834 62.909 62.100 -0.043 0.000 0.903 150 T CB 0.090 68.936 68.868 -0.037 0.000 1.177 150 T HN 0.896 nan 8.240 nan 0.000 0.511 151 G N 1.736 110.497 108.800 -0.065 0.000 2.225 151 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.254 151 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.254 151 G C -0.002 174.862 174.900 -0.059 0.000 0.988 151 G CA 0.159 45.225 45.100 -0.057 0.000 0.625 151 G HN 0.658 nan 8.290 nan 0.000 0.527 152 L N 1.753 122.936 121.223 -0.066 0.000 2.439 152 L HA 0.362 4.702 4.340 -0.000 0.000 0.269 152 L C 0.850 177.690 176.870 -0.050 0.000 1.179 152 L CA -0.744 54.069 54.840 -0.045 0.000 0.828 152 L CB 0.473 42.517 42.059 -0.026 0.000 1.106 152 L HN 0.005 nan 8.230 nan 0.000 0.467 153 I N 4.330 124.926 120.570 0.044 0.000 2.325 153 I HA 0.213 4.383 4.170 -0.000 0.000 0.291 153 I C -1.901 174.244 176.117 0.047 0.000 1.019 153 I CA -2.500 58.833 61.300 0.055 0.000 1.302 153 I CB 0.718 38.827 38.000 0.182 0.000 1.401 153 I HN 0.291 nan 8.210 nan 0.000 0.485 154 P HA 0.192 nan 4.420 nan 0.000 0.271 154 P C 0.174 177.557 177.300 0.137 0.000 1.220 154 P CA -0.063 62.973 63.100 -0.107 0.000 0.768 154 P CB 1.680 33.047 31.700 -0.555 0.000 0.848 155 L N 2.339 123.740 121.223 0.297 0.000 2.515 155 L HA 0.303 4.643 4.340 -0.000 0.000 0.202 155 L C 0.753 177.815 176.870 0.321 0.000 1.056 155 L CA 0.332 55.351 54.840 0.298 0.000 0.847 155 L CB 0.039 42.291 42.059 0.323 0.000 1.131 155 L HN 0.276 nan 8.230 nan 0.000 0.484 156 L N 0.315 121.782 121.223 0.407 0.000 2.438 156 L HA 0.782 5.122 4.340 -0.000 0.000 0.270 156 L C -0.663 176.343 176.870 0.226 0.000 0.972 156 L CA -0.203 54.797 54.840 0.268 0.000 0.831 156 L CB 1.815 43.978 42.059 0.173 0.000 1.273 156 L HN -0.050 nan 8.230 nan 0.000 0.405 157 G N 5.056 113.800 108.800 -0.093 0.000 2.495 157 G HA2 0.712 4.672 3.960 -0.000 0.000 0.318 157 G HA3 0.712 4.672 3.960 -0.000 0.000 0.318 157 G C -1.373 173.337 174.900 -0.318 0.000 1.257 157 G CA -0.501 44.103 45.100 -0.828 0.000 0.962 157 G HN 0.583 nan 8.290 nan 0.000 0.483 158 I N 1.651 121.958 120.570 -0.438 0.000 2.439 158 I HA 0.175 4.345 4.170 -0.000 0.000 0.283 158 I C -1.054 174.667 176.117 -0.660 0.000 1.023 158 I CA -0.767 60.311 61.300 -0.371 0.000 1.100 158 I CB 2.126 39.907 38.000 -0.363 0.000 1.238 158 I HN 0.325 nan 8.210 nan 0.000 0.445 159 D N 6.107 125.786 120.400 -1.202 0.000 2.339 159 D HA 0.164 4.804 4.640 -0.000 0.000 0.256 159 D C 0.590 176.492 176.300 -0.664 0.000 1.214 159 D CA -0.043 52.920 54.000 -1.729 0.000 0.877 159 D CB 1.464 41.013 40.800 -2.086 0.000 1.111 159 D HN 0.340 nan 8.370 nan 0.000 0.478 160 V N 1.472 121.083 119.914 -0.507 0.000 3.121 160 V HA 0.376 4.496 4.120 -0.000 0.000 0.344 160 V C 0.257 176.305 176.094 -0.078 0.000 1.390 160 V CA -1.040 61.199 62.300 -0.101 0.000 1.177 160 V CB -1.135 30.650 31.823 -0.062 0.000 1.163 160 V HN 0.282 nan 8.190 nan 0.000 0.484 161 W N 1.674 122.628 121.300 -0.576 0.000 2.158 161 W HA 0.325 4.985 4.660 0.000 0.000 0.339 161 W C 1.592 177.669 176.519 -0.736 0.000 1.294 161 W CA 0.120 57.090 57.345 -0.626 0.000 1.231 161 W CB 0.501 29.381 29.460 -0.967 0.000 1.143 161 W HN 0.250 nan 8.180 nan 0.000 0.571 162 E N 0.487 120.421 120.200 -0.444 0.000 2.209 162 E HA -0.283 4.067 4.350 -0.000 0.000 0.196 162 E C 1.924 178.108 176.600 -0.694 0.000 0.993 162 E CA 1.552 57.517 56.400 -0.725 0.000 0.819 162 E CB -0.264 29.177 29.700 -0.432 0.000 0.745 162 E HN 0.641 nan 8.360 nan 0.000 0.477 163 H N -0.693 118.161 119.070 -0.361 0.000 2.521 163 H HA 0.139 4.695 4.556 -0.000 0.000 0.286 163 H C 1.734 176.752 175.328 -0.516 0.000 1.034 163 H CA 0.775 56.593 56.048 -0.384 0.000 1.278 163 H CB 0.024 29.499 29.762 -0.477 0.000 1.386 163 H HN 0.107 nan 8.280 nan 0.000 0.567 164 A N 0.771 123.235 122.820 -0.592 0.000 2.167 164 A HA -0.029 4.291 4.320 -0.000 0.000 0.214 164 A C 1.307 178.670 177.584 -0.369 0.000 1.151 164 A CA 0.830 52.596 52.037 -0.451 0.000 0.735 164 A CB -0.508 18.241 19.000 -0.417 0.000 0.802 164 A HN 0.767 nan 8.150 nan 0.000 0.467 165 Y N -7.667 112.395 120.300 -0.397 0.000 2.532 165 Y HA 0.292 4.841 4.550 -0.000 0.000 0.282 165 Y C 1.400 177.269 175.900 -0.052 0.000 1.013 165 Y CA -0.594 57.318 58.100 -0.313 0.000 1.159 165 Y CB -0.360 37.609 38.460 -0.818 0.000 1.393 165 Y HN -0.018 nan 8.280 nan 0.000 0.580 166 Y N 1.908 121.952 120.300 -0.426 0.000 2.151 166 Y HA -0.241 4.309 4.550 -0.000 0.000 0.284 166 Y C 2.131 178.006 175.900 -0.041 0.000 1.166 166 Y CA 2.569 60.562 58.100 -0.178 0.000 1.163 166 Y CB -0.245 38.052 38.460 -0.270 0.000 0.974 166 Y HN 0.245 nan 8.280 nan 0.000 0.511 167 L N -0.482 120.775 121.223 0.057 0.000 2.127 167 L HA -0.280 4.060 4.340 -0.000 0.000 0.211 167 L C 2.493 179.315 176.870 -0.079 0.000 1.089 167 L CA 2.011 56.861 54.840 0.016 0.000 0.757 167 L CB -0.398 41.675 42.059 0.023 0.000 0.899 167 L HN 0.341 nan 8.230 nan 0.000 0.434 168 Q N -1.360 118.365 119.800 -0.125 0.000 2.324 168 Q HA -0.064 4.276 4.340 -0.000 0.000 0.207 168 Q C 1.223 176.934 176.000 -0.481 0.000 0.928 168 Q CA 0.612 56.217 55.803 -0.330 0.000 0.890 168 Q CB 0.331 28.802 28.738 -0.444 0.000 1.001 168 Q HN 0.501 nan 8.270 nan 0.000 0.517 169 Y N 0.087 120.380 120.300 -0.012 0.000 2.531 169 Y HA 0.258 4.808 4.550 -0.000 0.000 0.249 169 Y C 0.290 176.106 175.900 -0.141 0.000 1.168 169 Y CA -0.587 57.498 58.100 -0.024 0.000 1.226 169 Y CB 0.745 39.233 38.460 0.047 0.000 1.177 169 Y HN -0.037 nan 8.280 nan 0.000 0.527 170 K N 0.671 120.896 120.400 -0.291 0.000 2.020 170 K HA -0.328 3.992 4.320 -0.000 0.000 0.142 170 K C 0.978 177.218 176.600 -0.600 0.000 1.458 170 K CA 1.837 57.614 56.287 -0.851 0.000 0.544 170 K CB -1.283 30.962 32.500 -0.425 0.000 0.566 170 K HN 0.459 nan 8.250 nan 0.000 0.927 171 N N 0.907 119.456 118.700 -0.251 0.000 2.521 171 N HA -0.037 4.703 4.740 -0.000 0.000 0.188 171 N C -0.094 175.469 175.510 0.088 0.000 1.146 171 N CA 0.843 53.965 53.050 0.119 0.000 0.893 171 N CB 0.077 38.650 38.487 0.143 0.000 0.975 171 N HN 0.169 nan 8.380 nan 0.000 0.451 172 V N 2.107 122.034 119.914 0.022 0.000 2.223 172 V HA 0.199 4.319 4.120 -0.000 0.000 0.249 172 V C 1.608 177.606 176.094 -0.161 0.000 1.233 172 V CA -0.433 61.849 62.300 -0.029 0.000 1.131 172 V CB -0.238 31.589 31.823 0.006 0.000 1.298 172 V HN 0.147 nan 8.190 nan 0.000 0.498 173 R N 3.267 123.603 120.500 -0.273 0.000 2.091 173 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 173 R C -0.447 175.673 176.300 -0.300 0.000 1.136 173 R CA 1.784 57.593 56.100 -0.485 0.000 0.959 173 R CB -1.025 29.059 30.300 -0.360 0.000 0.856 173 R HN 0.530 nan 8.270 nan 0.000 0.437 174 P HA -0.148 nan 4.420 nan 0.000 0.216 174 P C 0.412 177.605 177.300 -0.177 0.000 1.150 174 P CA 1.356 64.366 63.100 -0.150 0.000 0.843 174 P CB 0.004 31.648 31.700 -0.093 0.000 0.787 175 D N -2.066 118.222 120.400 -0.187 0.000 2.117 175 D HA -0.186 4.454 4.640 -0.000 0.000 0.197 175 D C 1.839 177.806 176.300 -0.555 0.000 0.987 175 D CA 1.084 54.947 54.000 -0.227 0.000 0.829 175 D CB -1.021 39.746 40.800 -0.055 0.000 0.961 175 D HN 0.200 nan 8.370 nan 0.000 0.460 176 Y N 1.292 121.057 120.300 -0.891 0.000 2.145 176 Y HA -0.126 4.424 4.550 -0.000 0.000 0.286 176 Y C 2.048 177.626 175.900 -0.536 0.000 1.145 176 Y CA 1.226 58.718 58.100 -1.012 0.000 1.148 176 Y CB -0.606 37.397 38.460 -0.761 0.000 0.981 176 Y HN -0.081 nan 8.280 nan 0.000 0.507 177 L N 0.213 121.070 121.223 -0.611 0.000 2.093 177 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 177 L C 2.632 179.322 176.870 -0.299 0.000 1.085 177 L CA 1.697 56.185 54.840 -0.587 0.000 0.755 177 L CB -0.461 41.398 42.059 -0.333 0.000 0.904 177 L HN 0.133 nan 8.230 nan 0.000 0.435 178 K N -0.148 120.165 120.400 -0.145 0.000 2.057 178 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 178 K C 2.092 178.715 176.600 0.037 0.000 1.050 178 K CA 1.267 57.586 56.287 0.052 0.000 0.935 178 K CB -0.064 32.431 32.500 -0.009 0.000 0.715 178 K HN 0.288 nan 8.250 nan 0.000 0.439 179 A N 0.860 123.612 122.820 -0.114 0.000 1.929 179 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 179 A C 2.038 179.545 177.584 -0.128 0.000 1.176 179 A CA 0.987 53.010 52.037 -0.023 0.000 0.628 179 A CB -0.445 18.600 19.000 0.075 0.000 0.816 179 A HN 0.422 nan 8.150 nan 0.000 0.444 180 I N -1.689 118.680 120.570 -0.333 0.000 2.700 180 I HA -0.228 3.942 4.170 -0.000 0.000 0.261 180 I C 1.825 177.692 176.117 -0.417 0.000 1.219 180 I CA 0.810 61.860 61.300 -0.416 0.000 1.463 180 I CB -0.076 37.517 38.000 -0.678 0.000 1.092 180 I HN 0.599 nan 8.210 nan 0.000 0.452 181 W N 0.782 121.968 121.300 -0.189 0.000 2.421 181 W HA -0.141 4.519 4.660 -0.000 0.000 0.270 181 W C 2.141 178.613 176.519 -0.079 0.000 1.233 181 W CA 0.391 57.686 57.345 -0.083 0.000 1.226 181 W CB -0.400 29.049 29.460 -0.020 0.000 1.121 181 W HN 0.164 nan 8.180 nan 0.000 0.579 182 N N -0.005 118.662 118.700 -0.055 0.000 2.457 182 N HA -0.076 4.664 4.740 -0.000 0.000 0.180 182 N C 1.292 176.666 175.510 -0.226 0.000 1.050 182 N CA 1.535 54.452 53.050 -0.223 0.000 0.906 182 N CB -0.085 37.960 38.487 -0.737 0.000 0.968 182 N HN 0.222 nan 8.380 nan 0.000 0.445 183 V N -2.004 117.779 119.914 -0.219 0.000 3.159 183 V HA 0.416 4.536 4.120 -0.000 0.000 0.333 183 V C 0.433 176.402 176.094 -0.208 0.000 1.424 183 V CA -0.454 61.742 62.300 -0.173 0.000 1.125 183 V CB -0.349 31.386 31.823 -0.146 0.000 1.075 183 V HN -0.083 nan 8.190 nan 0.000 0.482 184 I N 2.826 123.253 120.570 -0.239 0.000 2.471 184 I HA 0.211 4.381 4.170 -0.000 0.000 0.286 184 I C 0.544 176.399 176.117 -0.438 0.000 1.079 184 I CA 0.155 61.201 61.300 -0.425 0.000 1.398 184 I CB 0.660 38.286 38.000 -0.624 0.000 1.403 184 I HN 0.201 nan 8.210 nan 0.000 0.530 185 N N 6.821 125.315 118.700 -0.343 0.000 2.739 185 N HA 0.022 4.762 4.740 -0.000 0.000 0.266 185 N C 0.513 175.927 175.510 -0.161 0.000 1.168 185 N CA -0.042 52.904 53.050 -0.173 0.000 1.055 185 N CB 0.094 38.540 38.487 -0.067 0.000 1.393 185 N HN 0.484 nan 8.380 nan 0.000 0.514 186 W N 1.149 122.490 121.300 0.068 0.000 2.387 186 W HA -0.095 4.565 4.660 -0.000 0.000 0.272 186 W C 2.031 178.582 176.519 0.054 0.000 1.224 186 W CA 0.219 57.606 57.345 0.070 0.000 1.210 186 W CB 0.220 29.710 29.460 0.049 0.000 1.125 186 W HN 0.562 nan 8.180 nan 0.000 0.572 187 E N 0.803 121.136 120.200 0.222 0.000 2.072 187 E HA -0.281 4.069 4.350 -0.000 0.000 0.191 187 E C 1.891 178.569 176.600 0.131 0.000 0.985 187 E CA 1.589 58.082 56.400 0.155 0.000 0.801 187 E CB -0.281 29.485 29.700 0.110 0.000 0.750 187 E HN 0.275 nan 8.360 nan 0.000 0.452 188 N N -0.338 118.423 118.700 0.102 0.000 2.142 188 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 188 N C 1.765 177.345 175.510 0.116 0.000 1.023 188 N CA 1.498 54.602 53.050 0.090 0.000 0.852 188 N CB 0.018 38.543 38.487 0.065 0.000 0.998 188 N HN 0.009 nan 8.380 nan 0.000 0.424 189 V N 0.051 120.044 119.914 0.131 0.000 2.392 189 V HA -0.228 3.892 4.120 -0.000 0.000 0.249 189 V C 2.134 178.369 176.094 0.235 0.000 1.059 189 V CA 2.108 64.522 62.300 0.191 0.000 1.051 189 V CB -1.064 30.906 31.823 0.245 0.000 0.658 189 V HN 0.461 nan 8.190 nan 0.000 0.455 190 T N -0.580 114.116 114.554 0.236 0.000 2.746 190 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 190 T C 1.829 176.643 174.700 0.191 0.000 1.039 190 T CA 1.607 63.839 62.100 0.220 0.000 1.142 190 T CB -0.212 68.762 68.868 0.176 0.000 0.866 190 T HN 0.585 nan 8.240 nan 0.000 0.444 191 E N 0.817 121.099 120.200 0.136 0.000 2.077 191 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 191 E C 2.564 179.209 176.600 0.075 0.000 0.989 191 E CA 0.869 57.322 56.400 0.088 0.000 0.800 191 E CB -0.081 29.662 29.700 0.072 0.000 0.746 191 E HN 0.384 nan 8.360 nan 0.000 0.452 192 R N -0.346 120.216 120.500 0.104 0.000 2.120 192 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 192 R C 2.279 178.623 176.300 0.073 0.000 1.123 192 R CA 1.296 57.449 56.100 0.088 0.000 0.975 192 R CB -0.319 30.054 30.300 0.122 0.000 0.866 192 R HN 0.274 nan 8.270 nan 0.000 0.446 193 Y N 1.043 121.330 120.300 -0.021 0.000 2.200 193 Y HA -0.145 4.405 4.550 0.000 0.000 0.290 193 Y C 2.130 177.920 175.900 -0.184 0.000 1.137 193 Y CA 1.369 59.397 58.100 -0.119 0.000 1.163 193 Y CB 0.001 38.426 38.460 -0.058 0.000 0.988 193 Y HN -0.117 nan 8.280 nan 0.000 0.518 194 M N 0.153 119.645 119.600 -0.179 0.000 2.175 194 M HA -0.099 4.381 4.480 -0.000 0.000 0.264 194 M C 2.426 178.587 176.300 -0.233 0.000 1.063 194 M CA 1.522 56.670 55.300 -0.254 0.000 1.119 194 M CB -1.797 30.761 32.600 -0.070 0.000 1.377 194 M HN 0.439 nan 8.290 nan 0.000 0.415 195 A N 0.175 122.910 122.820 -0.141 0.000 2.139 195 A HA -0.090 4.230 4.320 -0.000 0.000 0.221 195 A C 1.458 178.962 177.584 -0.133 0.000 1.159 195 A CA 1.375 53.352 52.037 -0.101 0.000 0.662 195 A CB -0.893 18.079 19.000 -0.047 0.000 0.796 195 A HN 0.707 nan 8.150 nan 0.000 0.463 196 C N 0.000 119.155 119.300 -0.242 0.000 2.653 196 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 196 C CA 0.000 58.881 59.018 -0.228 0.000 1.963 196 C CB 0.000 27.674 27.740 -0.110 0.000 2.134 196 C HN 0.000 nan 8.230 nan 0.000 0.568