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 3pkq_1_D DATA FIRST_RESID 4 DATA SEQUENCE RKGIILAGGS GTRLYPVTMA VSKQLLPIYD KPMIYYPLST LMLAGIRDIL DATA SEQUENCE IISTPQDTPR FQQLLGDGSQ WGLNLQYKVD PSPDGLAQAF IIGEEFIGHD DATA SEQUENCE DCALVLGDNI FYGHDLPKLM EAAVNKXSGA TVFAYHVNDP ERYGVVEFDX DATA SEQUENCE XGTAVSLEEK PXXPKSNYAV TGLYFYDNSV VEMAKNLKPS XXXXLEITDI DATA SEQUENCE NRIYMEQGRL SVAMMGRGYA WLDTGTHQSL IEASNFIATI EERQGLKVSC DATA SEQUENCE PEEIAFRKNF INAQQVIELA GPLSKNDYGK YLLKMVK 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.323 176.300 0.038 0.000 0.893 4 R CA 0.000 56.125 56.100 0.042 0.000 0.921 4 R CB 0.000 30.334 30.300 0.057 0.000 0.687 5 K N 0.818 121.253 120.400 0.058 0.000 2.328 5 K HA 0.814 5.136 4.320 0.003 0.000 0.246 5 K C -0.223 176.483 176.600 0.177 0.000 0.955 5 K CA -0.999 55.351 56.287 0.104 0.000 0.817 5 K CB 2.694 35.160 32.500 -0.057 0.000 1.208 5 K HN 0.607 nan 8.250 nan 0.000 0.432 6 G N 1.026 109.982 108.800 0.259 0.000 2.692 6 G HA2 0.654 4.616 3.960 0.003 0.000 0.291 6 G HA3 0.654 4.616 3.960 0.003 0.000 0.291 6 G C -1.442 173.493 174.900 0.058 0.000 1.423 6 G CA -0.643 44.533 45.100 0.126 0.000 0.843 6 G HN 0.430 nan 8.290 nan 0.000 0.486 7 I N 0.554 121.103 120.570 -0.036 0.000 2.509 7 I HA 0.442 4.614 4.170 0.003 0.000 0.293 7 I C -0.612 175.420 176.117 -0.141 0.000 1.020 7 I CA -0.793 60.408 61.300 -0.165 0.000 1.088 7 I CB 2.368 40.260 38.000 -0.180 0.000 1.267 7 I HN 0.195 nan 8.210 nan 0.000 0.430 8 I N 6.615 127.078 120.570 -0.179 0.000 2.355 8 I HA 0.314 4.486 4.170 0.003 0.000 0.288 8 I C -0.433 175.595 176.117 -0.149 0.000 0.999 8 I CA -0.557 60.661 61.300 -0.135 0.000 1.163 8 I CB 1.370 39.284 38.000 -0.143 0.000 1.316 8 I HN 0.300 nan 8.210 nan 0.000 0.454 9 L N 6.550 127.718 121.223 -0.092 0.000 2.295 9 L HA 0.380 4.722 4.340 0.003 0.000 0.288 9 L C 0.756 177.588 176.870 -0.063 0.000 1.079 9 L CA -0.012 54.781 54.840 -0.078 0.000 0.830 9 L CB 0.915 42.952 42.059 -0.037 0.000 1.200 9 L HN 0.759 nan 8.230 nan 0.000 0.438 10 A N 3.053 125.811 122.820 -0.103 0.000 2.705 10 A HA 0.578 4.900 4.320 0.003 0.000 0.294 10 A C 0.574 178.179 177.584 0.035 0.000 1.039 10 A CA 0.042 52.012 52.037 -0.111 0.000 1.005 10 A CB 0.256 18.984 19.000 -0.453 0.000 1.192 10 A HN 0.737 nan 8.150 nan 0.000 0.513 11 G N -0.778 108.054 108.800 0.054 0.000 3.194 11 G HA2 0.704 4.666 3.960 0.003 0.000 0.160 11 G HA3 0.704 4.666 3.960 0.003 0.000 0.160 11 G C 0.642 175.594 174.900 0.088 0.000 1.267 11 G CA -0.182 44.977 45.100 0.099 0.000 0.962 11 G HN 1.747 nan 8.290 nan 0.000 0.612 12 G N -1.911 106.930 108.800 0.068 0.000 2.757 12 G HA2 0.066 4.028 3.960 0.003 0.000 0.638 12 G HA3 0.066 4.028 3.960 0.003 0.000 0.638 12 G C 0.648 175.583 174.900 0.057 0.000 1.344 12 G CA 0.418 45.550 45.100 0.053 0.000 0.855 12 G HN 1.195 nan 8.290 nan 0.000 0.537 13 S N -0.211 115.508 115.700 0.032 0.000 2.497 13 S HA 0.392 4.864 4.470 0.003 0.000 0.221 13 S C 1.961 176.543 174.600 -0.029 0.000 1.037 13 S CA 1.471 59.687 58.200 0.028 0.000 0.920 13 S CB 0.158 63.369 63.200 0.019 0.000 0.800 13 S HN 2.617 nan 8.310 nan 0.000 0.505 14 G N 2.713 111.477 108.800 -0.059 0.000 2.366 14 G HA2 -0.312 3.650 3.960 0.003 0.000 0.299 14 G HA3 -0.312 3.650 3.960 0.003 0.000 0.299 14 G C 0.758 175.476 174.900 -0.303 0.000 1.020 14 G CA 0.873 45.912 45.100 -0.101 0.000 1.026 14 G HN 0.613 nan 8.290 nan 0.000 0.512 15 T N -2.704 111.589 114.554 -0.435 0.000 2.904 15 T HA -0.017 4.335 4.350 0.003 0.000 0.267 15 T C 2.113 176.450 174.700 -0.605 0.000 1.059 15 T CA 1.280 62.834 62.100 -0.910 0.000 1.137 15 T CB -0.098 68.480 68.868 -0.483 0.000 0.879 15 T HN 0.492 nan 8.240 nan 0.000 0.467 16 R N 0.483 120.820 120.500 -0.271 0.000 2.200 16 R HA 0.134 4.476 4.340 0.003 0.000 0.234 16 R C 1.794 178.065 176.300 -0.049 0.000 1.127 16 R CA 0.943 56.962 56.100 -0.134 0.000 0.989 16 R CB -0.433 29.823 30.300 -0.074 0.000 0.869 16 R HN 0.440 nan 8.270 nan 0.000 0.459 17 L N 0.265 121.466 121.223 -0.037 0.000 2.628 17 L HA 0.112 4.454 4.340 0.003 0.000 0.229 17 L C -0.168 176.900 176.870 0.330 0.000 1.137 17 L CA -0.509 54.460 54.840 0.214 0.000 0.909 17 L CB -0.019 42.081 42.059 0.068 0.000 1.137 17 L HN 0.024 nan 8.230 nan 0.000 0.470 18 Y N 1.633 122.038 120.300 0.174 0.000 2.578 18 Y HA 0.031 4.583 4.550 0.004 0.000 0.339 18 Y C -1.045 174.967 175.900 0.186 0.000 1.231 18 Y CA -2.447 55.726 58.100 0.122 0.000 1.461 18 Y CB -0.230 38.269 38.460 0.065 0.000 1.323 18 Y HN 0.009 nan 8.280 nan 0.000 0.590 19 P HA 0.000 nan 4.420 nan 0.000 0.257 19 P C 0.966 178.353 177.300 0.145 0.000 1.281 19 P CA 0.517 63.729 63.100 0.187 0.000 0.826 19 P CB 0.028 31.769 31.700 0.068 0.000 1.237 20 V N -1.558 118.428 119.914 0.119 0.000 2.970 20 V HA -0.045 4.077 4.120 0.003 0.000 0.260 20 V C 1.579 177.712 176.094 0.065 0.000 1.100 20 V CA 2.073 64.389 62.300 0.026 0.000 1.122 20 V CB -2.091 29.674 31.823 -0.097 0.000 0.721 20 V HN 0.175 nan 8.190 nan 0.000 0.483 21 T N -3.749 110.909 114.554 0.173 0.000 3.105 21 T HA 0.336 4.688 4.350 0.003 0.000 0.253 21 T C 1.426 176.276 174.700 0.250 0.000 1.047 21 T CA 0.265 62.475 62.100 0.184 0.000 0.944 21 T CB 0.090 69.052 68.868 0.157 0.000 1.016 21 T HN 0.369 nan 8.240 nan 0.000 0.544 22 M N 1.123 120.824 119.600 0.168 0.000 2.159 22 M HA 0.107 4.589 4.480 0.003 0.000 0.263 22 M C 2.334 178.638 176.300 0.006 0.000 1.063 22 M CA 1.820 57.118 55.300 -0.004 0.000 1.110 22 M CB -0.109 32.394 32.600 -0.161 0.000 1.374 22 M HN 0.508 nan 8.290 nan 0.000 0.411 23 A N -0.968 121.857 122.820 0.007 0.000 2.508 23 A HA 0.423 4.745 4.320 0.003 0.000 0.250 23 A C 0.177 177.752 177.584 -0.015 0.000 1.208 23 A CA -0.225 51.806 52.037 -0.011 0.000 0.960 23 A CB 0.678 19.663 19.000 -0.025 0.000 1.099 23 A HN 0.172 nan 8.150 nan 0.000 0.542 24 V N 0.406 120.320 119.914 0.001 0.000 2.638 24 V HA 0.432 4.554 4.120 0.003 0.000 0.306 24 V C 0.313 176.408 176.094 0.001 0.000 1.052 24 V CA -0.753 61.535 62.300 -0.020 0.000 0.885 24 V CB 1.685 33.494 31.823 -0.023 0.000 0.999 24 V HN 0.298 nan 8.190 nan 0.000 0.424 25 S N 3.310 118.991 115.700 -0.032 0.000 2.537 25 S HA 0.085 4.557 4.470 0.003 0.000 0.286 25 S C 1.342 175.977 174.600 0.059 0.000 1.299 25 S CA 0.080 58.293 58.200 0.021 0.000 1.067 25 S CB 0.430 63.618 63.200 -0.021 0.000 0.864 25 S HN 0.849 nan 8.310 nan 0.000 0.494 26 K N 3.220 123.671 120.400 0.086 0.000 2.097 26 K HA -0.252 4.070 4.320 0.003 0.000 0.214 26 K C 1.418 178.086 176.600 0.113 0.000 1.052 26 K CA 2.242 58.575 56.287 0.078 0.000 0.932 26 K CB -0.217 32.324 32.500 0.069 0.000 0.716 26 K HN 0.707 nan 8.250 nan 0.000 0.455 27 Q N -0.009 119.917 119.800 0.209 0.000 2.466 27 Q HA 0.094 4.436 4.340 0.003 0.000 0.210 27 Q C 0.997 177.193 176.000 0.328 0.000 0.961 27 Q CA 0.405 56.380 55.803 0.286 0.000 0.953 27 Q CB 0.335 29.281 28.738 0.346 0.000 1.011 27 Q HN 0.367 nan 8.270 nan 0.000 0.516 28 L N -0.767 120.560 121.223 0.172 0.000 2.766 28 L HA 0.247 4.589 4.340 0.003 0.000 0.242 28 L C -0.099 176.787 176.870 0.026 0.000 1.136 28 L CA -0.244 54.639 54.840 0.072 0.000 0.933 28 L CB 0.377 42.388 42.059 -0.081 0.000 1.241 28 L HN 0.161 nan 8.230 nan 0.000 0.522 29 L N 2.531 123.775 121.223 0.035 0.000 2.485 29 L HA 0.095 4.437 4.340 0.003 0.000 0.275 29 L C -1.867 175.014 176.870 0.018 0.000 1.207 29 L CA -1.523 53.322 54.840 0.008 0.000 0.855 29 L CB -0.121 41.937 42.059 -0.002 0.000 1.114 29 L HN -0.159 nan 8.230 nan 0.000 0.485 30 P HA 0.071 nan 4.420 nan 0.000 0.271 30 P C -0.705 176.622 177.300 0.045 0.000 1.220 30 P CA -0.074 63.035 63.100 0.017 0.000 0.768 30 P CB 0.708 32.405 31.700 -0.005 0.000 0.848 31 I N 5.997 126.628 120.570 0.103 0.000 2.377 31 I HA 0.110 4.282 4.170 0.003 0.000 0.282 31 I C 0.977 177.232 176.117 0.231 0.000 1.091 31 I CA -0.236 61.111 61.300 0.077 0.000 1.207 31 I CB -1.348 36.561 38.000 -0.151 0.000 1.429 31 I HN 0.527 nan 8.210 nan 0.000 0.491 32 Y N 5.490 125.807 120.300 0.028 0.000 2.865 32 Y HA -0.438 4.114 4.550 0.003 0.000 0.468 32 Y C 1.083 177.016 175.900 0.054 0.000 1.179 32 Y CA 1.989 60.108 58.100 0.032 0.000 2.593 32 Y CB -0.903 37.573 38.460 0.026 0.000 1.207 32 Y HN 0.661 nan 8.280 nan 0.000 0.626 33 D N 2.117 122.234 120.400 -0.472 0.000 2.363 33 D HA 0.216 4.858 4.640 0.003 0.000 0.214 33 D C -0.240 175.999 176.300 -0.102 0.000 1.093 33 D CA 0.361 54.095 54.000 -0.445 0.000 0.837 33 D CB 0.045 40.445 40.800 -0.666 0.000 0.948 33 D HN 0.499 nan 8.370 nan 0.000 0.507 34 K N 0.540 120.932 120.400 -0.013 0.000 2.426 34 K HA 0.481 4.803 4.320 0.003 0.000 0.251 34 K C -2.938 173.608 176.600 -0.090 0.000 0.941 34 K CA -2.195 54.022 56.287 -0.116 0.000 0.808 34 K CB 2.454 34.916 32.500 -0.062 0.000 1.265 34 K HN -0.204 nan 8.250 nan 0.000 0.432 35 P HA -0.002 nan 4.420 nan 0.000 0.268 35 P C 0.529 177.912 177.300 0.137 0.000 1.205 35 P CA 0.032 63.067 63.100 -0.109 0.000 0.771 35 P CB 0.516 32.107 31.700 -0.181 0.000 0.858 36 M N 3.802 123.526 119.600 0.207 0.000 2.143 36 M HA -0.206 4.276 4.480 0.003 0.000 0.258 36 M C 1.550 178.090 176.300 0.399 0.000 1.071 36 M CA 1.960 57.434 55.300 0.291 0.000 1.088 36 M CB -0.399 32.294 32.600 0.155 0.000 1.360 36 M HN 0.343 nan 8.290 nan 0.000 0.404 37 I N -0.391 120.388 120.570 0.348 0.000 2.614 37 I HA -0.289 3.883 4.170 0.003 0.000 0.258 37 I C 1.473 177.829 176.117 0.399 0.000 1.189 37 I CA 0.883 62.382 61.300 0.331 0.000 1.462 37 I CB -0.198 37.982 38.000 0.299 0.000 1.092 37 I HN 0.277 nan 8.210 nan 0.000 0.442 38 Y N 0.488 120.889 120.300 0.169 0.000 2.241 38 Y HA -0.290 4.262 4.550 0.004 0.000 0.286 38 Y C 2.188 178.039 175.900 -0.081 0.000 1.166 38 Y CA 1.377 59.475 58.100 -0.003 0.000 1.203 38 Y CB -1.258 37.104 38.460 -0.163 0.000 0.977 38 Y HN 0.275 nan 8.280 nan 0.000 0.529 39 Y N -0.223 120.231 120.300 0.256 0.000 2.130 39 Y HA -0.119 4.433 4.550 0.003 0.000 0.287 39 Y C 0.027 176.030 175.900 0.171 0.000 1.124 39 Y CA 1.259 59.473 58.100 0.190 0.000 1.118 39 Y CB -2.144 36.418 38.460 0.170 0.000 0.994 39 Y HN 0.049 nan 8.280 nan 0.000 0.497 40 P HA -0.157 nan 4.420 nan 0.000 0.218 40 P C 1.806 179.183 177.300 0.129 0.000 1.149 40 P CA 1.186 64.423 63.100 0.227 0.000 0.817 40 P CB 0.013 31.823 31.700 0.183 0.000 0.785 41 L N 0.531 121.824 121.223 0.117 0.000 1.989 41 L HA -0.126 4.216 4.340 0.003 0.000 0.211 41 L C 2.399 179.290 176.870 0.036 0.000 1.071 41 L CA 2.103 56.983 54.840 0.067 0.000 0.749 41 L CB -1.575 40.533 42.059 0.082 0.000 0.890 41 L HN -0.135 nan 8.230 nan 0.000 0.431 42 S N -1.110 114.595 115.700 0.009 0.000 2.383 42 S HA -0.195 4.277 4.470 0.003 0.000 0.229 42 S C 1.778 176.394 174.600 0.026 0.000 1.030 42 S CA 1.626 59.811 58.200 -0.024 0.000 1.002 42 S CB -0.599 62.562 63.200 -0.065 0.000 0.829 42 S HN 0.621 nan 8.310 nan 0.000 0.467 43 T N 2.935 117.529 114.554 0.067 0.000 2.720 43 T HA -0.021 4.331 4.350 0.003 0.000 0.268 43 T C 1.711 176.412 174.700 0.001 0.000 1.037 43 T CA 1.023 63.143 62.100 0.033 0.000 1.144 43 T CB -0.417 68.470 68.868 0.032 0.000 0.864 43 T HN 0.280 nan 8.240 nan 0.000 0.444 44 L N 0.148 121.377 121.223 0.010 0.000 2.027 44 L HA -0.061 4.281 4.340 0.003 0.000 0.206 44 L C 2.722 179.642 176.870 0.082 0.000 1.074 44 L CA 1.316 56.170 54.840 0.023 0.000 0.745 44 L CB -0.584 41.480 42.059 0.008 0.000 0.898 44 L HN 0.319 nan 8.230 nan 0.000 0.433 45 M N -0.410 119.250 119.600 0.099 0.000 2.106 45 M HA -0.260 4.222 4.480 0.003 0.000 0.259 45 M C 2.219 178.611 176.300 0.153 0.000 1.068 45 M CA 1.794 57.208 55.300 0.189 0.000 1.100 45 M CB -0.470 32.233 32.600 0.172 0.000 1.351 45 M HN 0.233 nan 8.290 nan 0.000 0.404 46 L N -0.364 120.896 121.223 0.063 0.000 2.362 46 L HA -0.086 4.256 4.340 0.003 0.000 0.219 46 L C 2.230 179.130 176.870 0.050 0.000 1.134 46 L CA 0.388 55.242 54.840 0.023 0.000 0.807 46 L CB -0.503 41.552 42.059 -0.007 0.000 0.927 46 L HN 0.276 nan 8.230 nan 0.000 0.447 47 A N -0.842 122.034 122.820 0.093 0.000 2.345 47 A HA 0.400 4.722 4.320 0.003 0.000 0.225 47 A C 1.659 179.326 177.584 0.137 0.000 1.243 47 A CA 0.543 52.652 52.037 0.119 0.000 0.875 47 A CB -0.172 18.962 19.000 0.223 0.000 0.929 47 A HN 0.449 nan 8.150 nan 0.000 0.502 48 G N -0.485 108.417 108.800 0.170 0.000 2.159 48 G HA2 -0.235 3.727 3.960 0.003 0.000 0.256 48 G HA3 -0.235 3.727 3.960 0.003 0.000 0.256 48 G C 0.139 175.128 174.900 0.147 0.000 0.977 48 G CA 0.294 45.520 45.100 0.210 0.000 0.652 48 G HN 0.494 nan 8.290 nan 0.000 0.531 49 I N 0.501 121.151 120.570 0.134 0.000 2.452 49 I HA 0.291 4.463 4.170 0.003 0.000 0.287 49 I C 1.597 177.733 176.117 0.033 0.000 1.079 49 I CA -0.112 61.237 61.300 0.082 0.000 1.387 49 I CB 0.883 38.938 38.000 0.091 0.000 1.404 49 I HN 0.075 nan 8.210 nan 0.000 0.522 50 R N 3.132 123.610 120.500 -0.037 0.000 2.469 50 R HA 0.173 4.515 4.340 0.003 0.000 0.250 50 R C -0.537 175.741 176.300 -0.036 0.000 0.909 50 R CA -0.057 55.971 56.100 -0.121 0.000 1.050 50 R CB 0.712 30.832 30.300 -0.300 0.000 1.256 50 R HN 0.595 nan 8.270 nan 0.000 0.550 51 D N 1.431 121.847 120.400 0.027 0.000 2.414 51 D HA 0.374 5.016 4.640 0.003 0.000 0.232 51 D C -0.512 175.945 176.300 0.262 0.000 1.070 51 D CA -0.017 54.050 54.000 0.113 0.000 0.839 51 D CB 1.913 42.748 40.800 0.059 0.000 1.079 51 D HN -0.001 nan 8.370 nan 0.000 0.521 52 I N 2.439 123.113 120.570 0.173 0.000 2.499 52 I HA 0.188 4.360 4.170 0.003 0.000 0.288 52 I C -0.783 175.139 176.117 -0.323 0.000 1.048 52 I CA -1.018 60.284 61.300 0.003 0.000 1.062 52 I CB 2.494 40.465 38.000 -0.048 0.000 1.238 52 I HN 0.066 nan 8.210 nan 0.000 0.426 53 L N 7.954 128.721 121.223 -0.760 0.000 2.275 53 L HA 0.560 4.902 4.340 0.003 0.000 0.288 53 L C -0.768 175.766 176.870 -0.561 0.000 1.046 53 L CA 0.130 54.419 54.840 -0.919 0.000 0.805 53 L CB 0.814 41.958 42.059 -1.526 0.000 1.193 53 L HN 0.405 nan 8.230 nan 0.000 0.426 54 I N 6.866 127.117 120.570 -0.532 0.000 2.328 54 I HA 0.324 4.496 4.170 0.003 0.000 0.287 54 I C -0.421 175.544 176.117 -0.255 0.000 1.012 54 I CA -0.322 60.735 61.300 -0.406 0.000 1.195 54 I CB 0.977 38.680 38.000 -0.496 0.000 1.350 54 I HN 0.523 nan 8.210 nan 0.000 0.464 55 I N 5.671 126.118 120.570 -0.204 0.000 2.315 55 I HA 0.358 4.530 4.170 0.003 0.000 0.291 55 I C 0.337 176.417 176.117 -0.061 0.000 1.006 55 I CA 0.206 61.439 61.300 -0.112 0.000 1.265 55 I CB 1.556 39.481 38.000 -0.125 0.000 1.387 55 I HN 0.533 nan 8.210 nan 0.000 0.475 56 S N 3.291 119.008 115.700 0.027 0.000 2.819 56 S HA 0.560 5.032 4.470 0.003 0.000 0.299 56 S C -0.331 174.338 174.600 0.114 0.000 1.192 56 S CA -0.490 57.769 58.200 0.099 0.000 0.847 56 S CB 1.645 64.987 63.200 0.236 0.000 1.224 56 S HN 0.712 nan 8.310 nan 0.000 0.537 57 T N 0.604 115.246 114.554 0.147 0.000 2.849 57 T HA 0.440 4.792 4.350 0.003 0.000 0.284 57 T C -2.128 172.626 174.700 0.090 0.000 1.004 57 T CA -1.125 61.036 62.100 0.102 0.000 1.021 57 T CB 0.500 69.426 68.868 0.096 0.000 1.013 57 T HN 0.311 nan 8.240 nan 0.000 0.527 58 P HA -0.129 nan 4.420 nan 0.000 0.215 58 P C 1.685 179.003 177.300 0.030 0.000 1.153 58 P CA 1.086 64.210 63.100 0.040 0.000 0.853 58 P CB 0.052 31.769 31.700 0.028 0.000 0.788 59 Q N -0.666 119.151 119.800 0.028 0.000 2.172 59 Q HA -0.141 4.201 4.340 0.003 0.000 0.200 59 Q C 1.174 177.166 176.000 -0.014 0.000 0.964 59 Q CA 1.351 57.157 55.803 0.006 0.000 0.855 59 Q CB -0.201 28.541 28.738 0.008 0.000 0.918 59 Q HN 0.188 nan 8.270 nan 0.000 0.444 60 D N -0.673 119.735 120.400 0.013 0.000 2.277 60 D HA -0.015 4.627 4.640 0.003 0.000 0.209 60 D C 1.678 177.971 176.300 -0.011 0.000 0.970 60 D CA 0.823 54.788 54.000 -0.058 0.000 0.874 60 D CB 0.034 40.831 40.800 -0.006 0.000 0.982 60 D HN 0.177 nan 8.370 nan 0.000 0.504 61 T N 2.039 116.694 114.554 0.169 0.000 2.685 61 T HA -0.147 4.205 4.350 0.003 0.000 0.268 61 T C -0.926 173.790 174.700 0.026 0.000 1.034 61 T CA 1.399 63.641 62.100 0.237 0.000 1.149 61 T CB -1.039 67.920 68.868 0.152 0.000 0.860 61 T HN 0.169 nan 8.240 nan 0.000 0.449 62 P HA -0.023 nan 4.420 nan 0.000 0.217 62 P C 1.640 178.860 177.300 -0.134 0.000 1.150 62 P CA 0.908 63.939 63.100 -0.115 0.000 0.832 62 P CB 0.010 31.658 31.700 -0.085 0.000 0.787 63 R N -1.141 119.254 120.500 -0.175 0.000 2.081 63 R HA -0.033 4.309 4.340 0.003 0.000 0.235 63 R C 2.309 178.470 176.300 -0.232 0.000 1.131 63 R CA 1.322 57.274 56.100 -0.246 0.000 0.960 63 R CB -1.566 28.522 30.300 -0.353 0.000 0.856 63 R HN 0.326 nan 8.270 nan 0.000 0.436 64 F N 1.494 121.440 119.950 -0.007 0.000 2.134 64 F HA -0.197 4.333 4.527 0.005 0.000 0.299 64 F C 2.676 178.471 175.800 -0.009 0.000 1.097 64 F CA 1.216 59.254 58.000 0.063 0.000 1.264 64 F CB -0.248 38.867 39.000 0.191 0.000 1.001 64 F HN 0.098 nan 8.300 nan 0.000 0.479 65 Q N -0.080 119.664 119.800 -0.094 0.000 2.079 65 Q HA -0.267 4.075 4.340 0.003 0.000 0.200 65 Q C 2.237 178.177 176.000 -0.100 0.000 0.974 65 Q CA 1.519 57.149 55.803 -0.289 0.000 0.840 65 Q CB -0.395 28.023 28.738 -0.535 0.000 0.898 65 Q HN 0.507 nan 8.270 nan 0.000 0.430 66 Q N 0.631 120.380 119.800 -0.086 0.000 2.135 66 Q HA -0.216 4.126 4.340 0.003 0.000 0.204 66 Q C 2.031 178.020 176.000 -0.018 0.000 0.981 66 Q CA 1.178 56.946 55.803 -0.059 0.000 0.856 66 Q CB -0.005 28.691 28.738 -0.069 0.000 0.902 66 Q HN 0.338 nan 8.270 nan 0.000 0.425 67 L N -0.320 120.922 121.223 0.031 0.000 2.068 67 L HA -0.016 4.326 4.340 0.003 0.000 0.204 67 L C 1.735 178.669 176.870 0.108 0.000 1.076 67 L CA 1.570 56.467 54.840 0.094 0.000 0.753 67 L CB -0.052 42.109 42.059 0.169 0.000 0.910 67 L HN 0.276 nan 8.230 nan 0.000 0.439 68 L N -1.387 119.911 121.223 0.126 0.000 2.470 68 L HA 0.427 4.769 4.340 0.003 0.000 0.219 68 L C 1.498 178.326 176.870 -0.069 0.000 1.071 68 L CA 0.256 55.121 54.840 0.043 0.000 0.850 68 L CB -0.587 41.606 42.059 0.223 0.000 1.040 68 L HN 0.470 nan 8.230 nan 0.000 0.475 69 G N 2.088 110.896 108.800 0.012 0.000 2.547 69 G HA2 -0.400 3.562 3.960 0.003 0.000 0.271 69 G HA3 -0.400 3.562 3.960 0.003 0.000 0.271 69 G C 0.127 175.085 174.900 0.097 0.000 1.209 69 G CA 0.476 45.571 45.100 -0.009 0.000 0.959 69 G HN 0.501 nan 8.290 nan 0.000 0.563 70 D N 0.253 120.670 120.400 0.030 0.000 2.349 70 D HA 0.413 5.055 4.640 0.003 0.000 0.214 70 D C 1.817 178.108 176.300 -0.015 0.000 1.063 70 D CA 1.177 55.213 54.000 0.060 0.000 0.847 70 D CB -0.192 40.633 40.800 0.043 0.000 0.933 70 D HN 2.185 nan 8.370 nan 0.000 0.513 71 G N 0.415 109.149 108.800 -0.108 0.000 2.184 71 G HA2 -0.387 3.575 3.960 0.003 0.000 0.264 71 G HA3 -0.387 3.575 3.960 0.003 0.000 0.264 71 G C 1.291 176.127 174.900 -0.107 0.000 0.975 71 G CA 0.902 45.904 45.100 -0.163 0.000 0.642 71 G HN 0.640 nan 8.290 nan 0.000 0.536 72 S N 0.459 116.104 115.700 -0.090 0.000 2.419 72 S HA -0.175 4.297 4.470 0.003 0.000 0.233 72 S C 2.158 176.737 174.600 -0.034 0.000 1.016 72 S CA 1.656 59.833 58.200 -0.038 0.000 0.974 72 S CB -0.283 62.901 63.200 -0.028 0.000 0.786 72 S HN 0.947 nan 8.310 nan 0.000 0.492 73 Q N -0.002 119.706 119.800 -0.154 0.000 2.291 73 Q HA -0.121 4.221 4.340 0.003 0.000 0.206 73 Q C 0.642 176.692 176.000 0.084 0.000 0.976 73 Q CA 1.039 56.762 55.803 -0.134 0.000 0.875 73 Q CB -0.497 28.050 28.738 -0.320 0.000 0.927 73 Q HN 0.818 nan 8.270 nan 0.000 0.450 74 W N 0.006 121.348 121.300 0.070 0.000 2.862 74 W HA 0.497 5.158 4.660 0.002 0.000 0.376 74 W C 0.640 177.256 176.519 0.162 0.000 1.028 74 W CA -0.214 57.199 57.345 0.112 0.000 1.757 74 W CB 0.099 29.609 29.460 0.083 0.000 1.128 74 W HN 0.364 nan 8.180 nan 0.000 0.566 75 G N 1.472 110.429 108.800 0.261 0.000 2.182 75 G HA2 -0.262 3.700 3.960 0.003 0.000 0.248 75 G HA3 -0.262 3.700 3.960 0.003 0.000 0.248 75 G C -0.285 174.610 174.900 -0.009 0.000 1.042 75 G CA 0.068 45.250 45.100 0.137 0.000 0.775 75 G HN 0.161 nan 8.290 nan 0.000 0.501 76 L N -0.987 120.262 121.223 0.044 0.000 2.301 76 L HA 0.675 5.017 4.340 0.003 0.000 0.264 76 L C -0.030 176.837 176.870 -0.006 0.000 1.016 76 L CA -1.422 53.417 54.840 -0.000 0.000 0.821 76 L CB 1.904 44.018 42.059 0.092 0.000 1.346 76 L HN 0.086 nan 8.230 nan 0.000 0.429 77 N N 1.603 120.299 118.700 -0.007 0.000 2.564 77 N HA 0.468 5.210 4.740 0.003 0.000 0.248 77 N C -1.554 173.959 175.510 0.005 0.000 0.986 77 N CA -0.271 52.783 53.050 0.008 0.000 0.921 77 N CB 0.630 39.128 38.487 0.018 0.000 1.136 77 N HN 0.471 nan 8.380 nan 0.000 0.509 78 L N 2.355 123.562 121.223 -0.026 0.000 2.295 78 L HA 0.495 4.837 4.340 0.003 0.000 0.285 78 L C 0.301 177.070 176.870 -0.169 0.000 1.035 78 L CA -0.642 54.114 54.840 -0.141 0.000 0.806 78 L CB 1.572 43.535 42.059 -0.160 0.000 1.214 78 L HN 0.374 nan 8.230 nan 0.000 0.426 79 Q N 1.942 121.551 119.800 -0.319 0.000 2.416 79 Q HA 0.599 4.941 4.340 0.003 0.000 0.279 79 Q C -1.773 173.920 176.000 -0.511 0.000 1.101 79 Q CA -0.840 54.835 55.803 -0.213 0.000 0.830 79 Q CB 2.983 31.682 28.738 -0.064 0.000 1.402 79 Q HN 0.359 nan 8.270 nan 0.000 0.445 80 Y N -0.224 120.036 120.300 -0.066 0.000 2.477 80 Y HA 0.503 5.056 4.550 0.005 0.000 0.347 80 Y C -0.523 175.342 175.900 -0.059 0.000 0.981 80 Y CA -0.859 57.201 58.100 -0.066 0.000 1.033 80 Y CB 2.047 40.498 38.460 -0.016 0.000 1.245 80 Y HN 0.204 nan 8.280 nan 0.000 0.455 81 K N 2.139 122.581 120.400 0.070 0.000 2.535 81 K HA 0.539 4.861 4.320 0.003 0.000 0.250 81 K C -1.594 175.033 176.600 0.045 0.000 0.948 81 K CA -0.812 55.496 56.287 0.034 0.000 0.796 81 K CB 2.924 35.406 32.500 -0.029 0.000 1.216 81 K HN 0.388 nan 8.250 nan 0.000 0.432 82 V N 3.395 123.340 119.914 0.050 0.000 2.546 82 V HA 0.138 4.260 4.120 0.003 0.000 0.284 82 V C 0.051 176.162 176.094 0.028 0.000 1.050 82 V CA -0.290 62.039 62.300 0.048 0.000 0.981 82 V CB 1.216 33.067 31.823 0.046 0.000 0.990 82 V HN 0.804 nan 8.190 nan 0.000 0.474 83 D N 5.350 125.766 120.400 0.026 0.000 2.481 83 D HA 0.368 5.010 4.640 0.003 0.000 0.244 83 D C -2.639 173.675 176.300 0.024 0.000 1.057 83 D CA -2.195 51.815 54.000 0.017 0.000 0.848 83 D CB 2.571 43.373 40.800 0.003 0.000 1.388 83 D HN 0.217 nan 8.370 nan 0.000 0.475 84 P HA 0.055 nan 4.420 nan 0.000 0.259 84 P C -0.168 177.146 177.300 0.024 0.000 1.307 84 P CA 0.000 63.114 63.100 0.023 0.000 0.768 84 P CB -0.131 31.580 31.700 0.019 0.000 1.199 85 S N -1.308 114.407 115.700 0.024 0.000 3.549 85 S HA -0.128 4.344 4.470 0.003 0.000 0.366 85 S C -1.901 172.712 174.600 0.022 0.000 1.012 85 S CA -0.022 58.193 58.200 0.024 0.000 1.141 85 S CB -1.898 61.322 63.200 0.033 0.000 0.910 85 S HN 0.366 nan 8.310 nan 0.000 0.471 86 P HA 0.291 nan 4.420 nan 0.000 0.276 86 P C 0.056 177.366 177.300 0.017 0.000 1.235 86 P CA -0.429 62.681 63.100 0.017 0.000 0.772 86 P CB 0.432 32.141 31.700 0.015 0.000 0.871 87 D N 2.111 122.523 120.400 0.019 0.000 2.629 87 D HA 0.244 4.886 4.640 0.003 0.000 0.228 87 D C 0.970 177.282 176.300 0.019 0.000 1.127 87 D CA 1.770 55.783 54.000 0.021 0.000 0.855 87 D CB 0.047 40.861 40.800 0.023 0.000 1.180 87 D HN 0.653 nan 8.370 nan 0.000 0.484 88 G N 1.383 110.196 108.800 0.020 0.000 3.084 88 G HA2 -0.047 3.915 3.960 0.003 0.000 0.543 88 G HA3 -0.047 3.915 3.960 0.003 0.000 0.543 88 G C 0.342 175.246 174.900 0.006 0.000 1.239 88 G CA -0.790 44.321 45.100 0.019 0.000 1.190 88 G HN 0.298 nan 8.290 nan 0.000 0.549 89 L N 1.939 123.167 121.223 0.009 0.000 2.156 89 L HA 0.212 4.554 4.340 0.003 0.000 0.208 89 L C 3.024 179.862 176.870 -0.054 0.000 1.095 89 L CA 2.789 57.619 54.840 -0.016 0.000 0.770 89 L CB -0.507 41.560 42.059 0.014 0.000 0.914 89 L HN 0.996 nan 8.230 nan 0.000 0.439 90 A N -1.420 121.406 122.820 0.010 0.000 2.216 90 A HA -0.204 4.118 4.320 0.003 0.000 0.214 90 A C 2.166 179.792 177.584 0.070 0.000 1.160 90 A CA 0.829 52.924 52.037 0.096 0.000 0.725 90 A CB -0.609 18.471 19.000 0.135 0.000 0.784 90 A HN 0.514 nan 8.150 nan 0.000 0.472 91 Q N -0.536 119.261 119.800 -0.005 0.000 2.500 91 Q HA -0.042 4.300 4.340 0.003 0.000 0.213 91 Q C 1.910 177.860 176.000 -0.084 0.000 0.974 91 Q CA 0.737 56.532 55.803 -0.013 0.000 0.918 91 Q CB -0.270 28.460 28.738 -0.012 0.000 0.980 91 Q HN 0.689 nan 8.270 nan 0.000 0.505 92 A N -0.019 122.657 122.820 -0.240 0.000 1.933 92 A HA -0.150 4.172 4.320 0.003 0.000 0.218 92 A C 1.461 178.830 177.584 -0.358 0.000 1.175 92 A CA 1.012 52.817 52.037 -0.386 0.000 0.628 92 A CB -0.699 17.932 19.000 -0.615 0.000 0.814 92 A HN 0.507 nan 8.150 nan 0.000 0.444 93 F N -0.362 119.579 119.950 -0.015 0.000 2.407 93 F HA 0.047 4.580 4.527 0.009 0.000 0.299 93 F C 1.951 177.752 175.800 0.003 0.000 1.097 93 F CA 0.574 58.571 58.000 -0.004 0.000 1.422 93 F CB -0.261 38.712 39.000 -0.046 0.000 1.067 93 F HN 0.137 nan 8.300 nan 0.000 0.539 94 I N -0.075 120.570 120.570 0.125 0.000 2.270 94 I HA -0.197 3.975 4.170 0.003 0.000 0.239 94 I C 2.186 178.330 176.117 0.044 0.000 1.080 94 I CA 1.038 62.384 61.300 0.077 0.000 1.383 94 I CB -0.384 37.649 38.000 0.054 0.000 1.097 94 I HN -0.000 nan 8.210 nan 0.000 0.420 95 I N 0.966 121.542 120.570 0.010 0.000 2.399 95 I HA -0.216 3.956 4.170 0.003 0.000 0.254 95 I C 1.962 178.085 176.117 0.010 0.000 1.146 95 I CA 1.557 62.855 61.300 -0.004 0.000 1.412 95 I CB -0.584 37.394 38.000 -0.037 0.000 1.076 95 I HN 0.292 nan 8.210 nan 0.000 0.432 96 G N -0.290 108.528 108.800 0.029 0.000 3.502 96 G HA2 0.029 3.991 3.960 0.003 0.000 0.267 96 G HA3 0.029 3.991 3.960 0.003 0.000 0.267 96 G C 1.145 176.155 174.900 0.183 0.000 1.090 96 G CA -0.188 44.969 45.100 0.096 0.000 0.795 96 G HN 0.373 nan 8.290 nan 0.000 0.535 97 E N 0.812 121.084 120.200 0.120 0.000 2.058 97 E HA -0.224 4.128 4.350 0.003 0.000 0.194 97 E C 1.946 178.583 176.600 0.061 0.000 0.997 97 E CA 1.538 57.994 56.400 0.094 0.000 0.801 97 E CB -0.092 29.644 29.700 0.060 0.000 0.746 97 E HN 0.574 nan 8.360 nan 0.000 0.450 98 E N -0.365 119.874 120.200 0.064 0.000 2.038 98 E HA -0.238 4.114 4.350 0.003 0.000 0.195 98 E C 1.988 178.619 176.600 0.052 0.000 1.000 98 E CA 1.424 57.847 56.400 0.038 0.000 0.803 98 E CB -0.405 29.325 29.700 0.050 0.000 0.750 98 E HN 0.402 nan 8.360 nan 0.000 0.448 99 F N 1.248 121.185 119.950 -0.022 0.000 2.120 99 F HA -0.221 4.309 4.527 0.005 0.000 0.300 99 F C 1.916 177.706 175.800 -0.017 0.000 1.095 99 F CA 1.775 59.762 58.000 -0.021 0.000 1.249 99 F CB -0.186 38.800 39.000 -0.024 0.000 0.995 99 F HN 0.041 nan 8.300 nan 0.000 0.480 100 I N -0.049 120.493 120.570 -0.047 0.000 2.286 100 I HA -0.043 4.129 4.170 0.003 0.000 0.245 100 I C 2.256 178.264 176.117 -0.182 0.000 1.104 100 I CA 0.934 62.154 61.300 -0.135 0.000 1.397 100 I CB -1.283 36.783 38.000 0.109 0.000 1.072 100 I HN 0.487 nan 8.210 nan 0.000 0.417 101 G N 1.096 109.795 108.800 -0.168 0.000 2.634 101 G HA2 -0.348 3.614 3.960 0.003 0.000 0.318 101 G HA3 -0.348 3.614 3.960 0.003 0.000 0.318 101 G C 0.699 175.411 174.900 -0.314 0.000 1.207 101 G CA 0.667 45.579 45.100 -0.313 0.000 0.987 101 G HN 0.443 nan 8.290 nan 0.000 0.547 102 H N 2.268 121.321 119.070 -0.029 0.000 2.652 102 H HA 0.268 4.827 4.556 0.004 0.000 0.274 102 H C 0.420 175.744 175.328 -0.007 0.000 1.021 102 H CA 0.454 56.495 56.048 -0.012 0.000 1.187 102 H CB 0.211 29.965 29.762 -0.013 0.000 1.505 102 H HN 0.438 nan 8.280 nan 0.000 0.530 103 D N 1.339 121.770 120.400 0.052 0.000 2.348 103 D HA 0.042 4.684 4.640 0.003 0.000 0.249 103 D C 0.161 176.500 176.300 0.065 0.000 1.110 103 D CA -0.236 53.787 54.000 0.038 0.000 0.967 103 D CB 1.389 42.172 40.800 -0.028 0.000 1.139 103 D HN 0.074 nan 8.370 nan 0.000 0.466 104 D N -0.063 120.387 120.400 0.083 0.000 2.363 104 D HA 0.146 4.788 4.640 0.003 0.000 0.240 104 D C -0.269 176.118 176.300 0.144 0.000 1.236 104 D CA 0.252 54.327 54.000 0.126 0.000 0.927 104 D CB 0.918 41.796 40.800 0.130 0.000 1.150 104 D HN 0.141 nan 8.370 nan 0.000 0.458 105 C N 0.612 120.036 119.300 0.207 0.000 2.891 105 C HA 0.661 5.123 4.460 0.003 0.000 0.342 105 C C -0.627 174.479 174.990 0.193 0.000 1.126 105 C CA -0.390 58.767 59.018 0.232 0.000 1.322 105 C CB 0.595 28.532 27.740 0.327 0.000 1.763 105 C HN 0.645 nan 8.230 nan 0.000 0.491 106 A N 4.001 126.836 122.820 0.025 0.000 2.303 106 A HA 0.852 5.174 4.320 0.003 0.000 0.317 106 A C -1.154 176.376 177.584 -0.089 0.000 1.149 106 A CA -0.419 51.432 52.037 -0.310 0.000 0.822 106 A CB 1.038 19.590 19.000 -0.747 0.000 1.131 106 A HN 1.157 nan 8.150 nan 0.000 0.493 107 L N 2.399 123.578 121.223 -0.073 0.000 2.410 107 L HA 0.772 5.114 4.340 0.003 0.000 0.270 107 L C -1.172 175.733 176.870 0.059 0.000 0.983 107 L CA -0.507 54.376 54.840 0.071 0.000 0.822 107 L CB 1.889 44.109 42.059 0.268 0.000 1.285 107 L HN 0.661 nan 8.230 nan 0.000 0.409 108 V N 5.963 125.888 119.914 0.018 0.000 2.760 108 V HA 0.537 4.659 4.120 0.003 0.000 0.309 108 V C -0.671 175.477 176.094 0.090 0.000 1.077 108 V CA -0.702 61.624 62.300 0.043 0.000 0.910 108 V CB 2.223 34.031 31.823 -0.025 0.000 1.008 108 V HN 0.748 nan 8.190 nan 0.000 0.424 109 L N 5.502 126.817 121.223 0.153 0.000 2.380 109 L HA 0.368 4.710 4.340 0.003 0.000 0.273 109 L C 1.795 178.727 176.870 0.105 0.000 1.138 109 L CA 0.488 55.405 54.840 0.129 0.000 0.832 109 L CB 0.845 43.003 42.059 0.166 0.000 1.124 109 L HN 0.837 nan 8.230 nan 0.000 0.454 110 G N 1.105 109.942 108.800 0.062 0.000 2.559 110 G HA2 -0.195 3.767 3.960 0.003 0.000 0.216 110 G HA3 -0.195 3.767 3.960 0.003 0.000 0.216 110 G C 0.689 175.642 174.900 0.089 0.000 1.126 110 G CA 0.554 45.688 45.100 0.057 0.000 0.778 110 G HN 0.873 nan 8.290 nan 0.000 0.543 111 D N -1.106 119.337 120.400 0.073 0.000 2.462 111 D HA 0.043 4.685 4.640 0.003 0.000 0.221 111 D C 0.105 176.395 176.300 -0.016 0.000 1.173 111 D CA -0.581 53.438 54.000 0.033 0.000 0.831 111 D CB -0.645 40.163 40.800 0.013 0.000 1.001 111 D HN 0.101 nan 8.370 nan 0.000 0.499 112 N N 0.716 119.443 118.700 0.044 0.000 2.438 112 N HA 0.360 5.102 4.740 0.003 0.000 0.282 112 N C -0.678 174.799 175.510 -0.056 0.000 1.037 112 N CA -0.437 52.601 53.050 -0.020 0.000 0.942 112 N CB 1.623 40.207 38.487 0.160 0.000 1.136 112 N HN 0.059 nan 8.380 nan 0.000 0.481 113 I N 3.638 124.042 120.570 -0.277 0.000 2.411 113 I HA 0.327 4.499 4.170 0.003 0.000 0.284 113 I C -1.008 175.002 176.117 -0.179 0.000 1.012 113 I CA -0.547 60.675 61.300 -0.129 0.000 1.119 113 I CB 0.732 38.595 38.000 -0.228 0.000 1.261 113 I HN 0.283 nan 8.210 nan 0.000 0.448 114 F N 5.984 126.073 119.950 0.231 0.000 2.469 114 F HA 0.520 5.050 4.527 0.006 0.000 0.332 114 F C -0.442 175.561 175.800 0.338 0.000 1.103 114 F CA -0.773 57.375 58.000 0.247 0.000 0.979 114 F CB 1.501 40.578 39.000 0.127 0.000 1.137 114 F HN 0.296 nan 8.300 nan 0.000 0.463 115 Y N 1.011 121.546 120.300 0.391 0.000 2.470 115 Y HA 0.741 5.293 4.550 0.004 0.000 0.341 115 Y C -0.623 175.463 175.900 0.310 0.000 1.021 115 Y CA -1.051 57.254 58.100 0.341 0.000 1.025 115 Y CB 2.276 40.975 38.460 0.399 0.000 1.266 115 Y HN 0.746 nan 8.280 nan 0.000 0.448 116 G N 4.490 112.976 108.800 -0.524 0.000 2.299 116 G HA2 0.046 4.008 3.960 0.003 0.000 0.312 116 G HA3 0.046 4.008 3.960 0.003 0.000 0.312 116 G C -0.564 174.056 174.900 -0.466 0.000 1.654 116 G CA -0.601 44.158 45.100 -0.567 0.000 0.912 116 G HN 0.859 nan 8.290 nan 0.000 0.667 117 H N 1.442 120.212 119.070 -0.499 0.000 2.357 117 H HA -0.095 4.462 4.556 0.003 0.000 0.296 117 H C 1.037 176.256 175.328 -0.182 0.000 1.108 117 H CA 2.154 58.031 56.048 -0.285 0.000 1.273 117 H CB 0.421 30.065 29.762 -0.196 0.000 1.367 117 H HN 0.503 nan 8.280 nan 0.000 0.498 118 D N 0.360 120.762 120.400 0.003 0.000 2.339 118 D HA -0.043 4.599 4.640 0.003 0.000 0.217 118 D C 2.232 178.648 176.300 0.193 0.000 1.050 118 D CA -0.140 53.931 54.000 0.119 0.000 0.856 118 D CB 0.110 40.995 40.800 0.142 0.000 0.922 118 D HN 0.272 nan 8.370 nan 0.000 0.518 119 L N 1.763 123.114 121.223 0.213 0.000 2.013 119 L HA -0.120 4.222 4.340 0.003 0.000 0.212 119 L C -0.896 176.043 176.870 0.116 0.000 1.073 119 L CA 2.200 57.212 54.840 0.286 0.000 0.753 119 L CB -1.217 40.981 42.059 0.232 0.000 0.890 119 L HN -0.051 nan 8.230 nan 0.000 0.432 120 P HA -0.208 nan 4.420 nan 0.000 0.216 120 P C 1.376 178.683 177.300 0.012 0.000 1.153 120 P CA 1.796 64.900 63.100 0.005 0.000 0.858 120 P CB -0.073 31.608 31.700 -0.033 0.000 0.789 121 K N -1.109 119.309 120.400 0.031 0.000 2.057 121 K HA -0.126 4.196 4.320 0.003 0.000 0.207 121 K C 1.966 178.571 176.600 0.008 0.000 1.049 121 K CA 1.047 57.346 56.287 0.019 0.000 0.931 121 K CB -0.913 31.610 32.500 0.039 0.000 0.714 121 K HN 0.037 nan 8.250 nan 0.000 0.440 122 L N 1.154 122.412 121.223 0.059 0.000 2.042 122 L HA -0.145 4.197 4.340 0.003 0.000 0.210 122 L C 2.196 179.070 176.870 0.005 0.000 1.076 122 L CA 1.712 56.578 54.840 0.043 0.000 0.749 122 L CB -0.394 41.768 42.059 0.173 0.000 0.893 122 L HN 0.246 nan 8.230 nan 0.000 0.432 123 M N -1.900 117.711 119.600 0.019 0.000 2.288 123 M HA -0.145 4.337 4.480 0.003 0.000 0.266 123 M C 2.032 178.178 176.300 -0.257 0.000 1.072 123 M CA 0.908 56.124 55.300 -0.140 0.000 1.132 123 M CB -0.147 32.422 32.600 -0.050 0.000 1.386 123 M HN 0.117 nan 8.290 nan 0.000 0.432 124 E N 1.139 121.264 120.200 -0.125 0.000 2.051 124 E HA -0.149 4.203 4.350 0.003 0.000 0.192 124 E C 1.898 178.408 176.600 -0.150 0.000 0.991 124 E CA 2.029 58.364 56.400 -0.107 0.000 0.799 124 E CB -0.198 29.469 29.700 -0.055 0.000 0.748 124 E HN 0.390 nan 8.360 nan 0.000 0.449 125 A N 0.674 123.402 122.820 -0.152 0.000 1.908 125 A HA -0.150 4.172 4.320 0.003 0.000 0.218 125 A C 2.423 179.868 177.584 -0.231 0.000 1.181 125 A CA 2.421 54.359 52.037 -0.165 0.000 0.627 125 A CB -1.047 17.858 19.000 -0.159 0.000 0.818 125 A HN 0.382 nan 8.150 nan 0.000 0.445 126 A N -0.851 121.753 122.820 -0.361 0.000 1.930 126 A HA 0.077 4.399 4.320 0.003 0.000 0.217 126 A C 2.201 179.542 177.584 -0.405 0.000 1.175 126 A CA 1.593 53.344 52.037 -0.478 0.000 0.627 126 A CB -0.752 17.767 19.000 -0.801 0.000 0.815 126 A HN 0.377 nan 8.150 nan 0.000 0.443 127 V N 1.032 120.706 119.914 -0.400 0.000 2.427 127 V HA -0.179 3.943 4.120 0.003 0.000 0.248 127 V C 1.516 177.571 176.094 -0.065 0.000 1.051 127 V CA 1.860 64.080 62.300 -0.134 0.000 1.048 127 V CB -0.790 31.000 31.823 -0.055 0.000 0.666 127 V HN 0.535 nan 8.190 nan 0.000 0.456 128 N N 0.072 118.717 118.700 -0.092 0.000 2.434 128 N HA 0.033 4.775 4.740 0.003 0.000 0.196 128 N C 0.681 176.159 175.510 -0.054 0.000 1.183 128 N CA 0.315 53.331 53.050 -0.057 0.000 0.849 128 N CB -0.008 38.445 38.487 -0.058 0.000 0.992 128 N HN 0.539 nan 8.380 nan 0.000 0.460 132 G N 0.632 109.544 108.800 0.186 0.000 2.584 132 G HA2 0.435 4.397 3.960 0.003 0.000 0.229 132 G HA3 0.435 4.397 3.960 0.003 0.000 0.229 132 G C -0.104 174.789 174.900 -0.012 0.000 1.320 132 G CA -0.084 45.158 45.100 0.237 0.000 0.891 132 G HN 2.316 nan 8.290 nan 0.000 0.573 133 A N -1.541 121.133 122.820 -0.244 0.000 2.454 133 A HA 0.943 5.265 4.320 0.003 0.000 0.302 133 A C -0.189 177.257 177.584 -0.230 0.000 1.079 133 A CA 0.608 52.404 52.037 -0.402 0.000 0.731 133 A CB 1.947 20.429 19.000 -0.862 0.000 1.299 133 A HN 1.683 nan 8.150 nan 0.000 0.413 134 T N 1.448 115.888 114.554 -0.189 0.000 2.812 134 T HA 0.587 4.939 4.350 0.003 0.000 0.282 134 T C -0.111 174.538 174.700 -0.084 0.000 0.990 134 T CA -0.382 61.612 62.100 -0.176 0.000 0.960 134 T CB 1.021 69.747 68.868 -0.236 0.000 0.948 134 T HN 1.329 nan 8.240 nan 0.000 0.438 135 V N 0.248 120.089 119.914 -0.122 0.000 2.850 135 V HA 0.811 4.933 4.120 0.003 0.000 0.315 135 V C -1.043 174.932 176.094 -0.198 0.000 1.064 135 V CA -1.133 61.167 62.300 -0.001 0.000 0.979 135 V CB 1.100 32.977 31.823 0.090 0.000 1.039 135 V HN 0.675 nan 8.190 nan 0.000 0.452 136 F N 1.828 121.658 119.950 -0.200 0.000 2.411 136 F HA 0.808 5.337 4.527 0.004 0.000 0.352 136 F C 0.662 176.358 175.800 -0.174 0.000 1.123 136 F CA -0.257 57.615 58.000 -0.214 0.000 1.044 136 F CB 1.528 40.355 39.000 -0.288 0.000 1.135 136 F HN 0.884 nan 8.300 nan 0.000 0.461 137 A N 3.813 126.646 122.820 0.022 0.000 2.312 137 A HA 0.678 5.000 4.320 0.003 0.000 0.326 137 A C -1.998 175.696 177.584 0.184 0.000 1.172 137 A CA -0.543 51.581 52.037 0.145 0.000 0.821 137 A CB 0.694 19.912 19.000 0.363 0.000 1.166 137 A HN 0.694 nan 8.150 nan 0.000 0.493 138 Y N 1.830 122.096 120.300 -0.056 0.000 2.373 138 Y HA 0.351 4.902 4.550 0.002 0.000 0.336 138 Y C -0.039 175.787 175.900 -0.124 0.000 0.979 138 Y CA -0.678 57.370 58.100 -0.087 0.000 1.080 138 Y CB 1.123 39.505 38.460 -0.130 0.000 1.190 138 Y HN 0.842 nan 8.280 nan 0.000 0.446 139 H N 5.814 124.384 119.070 -0.833 0.000 3.091 139 H HA 0.326 4.885 4.556 0.004 0.000 0.289 139 H C -0.513 174.587 175.328 -0.379 0.000 0.995 139 H CA 0.756 56.311 56.048 -0.821 0.000 1.461 139 H CB -0.060 29.214 29.762 -0.813 0.000 1.510 139 H HN 0.596 nan 8.280 nan 0.000 0.546 140 V N 2.939 123.027 119.914 0.290 0.000 3.234 140 V HA 0.408 4.530 4.120 0.003 0.000 0.317 140 V C 0.613 176.897 176.094 0.317 0.000 1.147 140 V CA -0.903 61.608 62.300 0.351 0.000 1.037 140 V CB 1.922 34.046 31.823 0.503 0.000 1.148 140 V HN 0.645 nan 8.190 nan 0.000 0.455 141 N N 0.432 119.252 118.700 0.200 0.000 2.227 141 N HA 0.130 4.872 4.740 0.003 0.000 0.196 141 N C -0.213 175.354 175.510 0.094 0.000 1.142 141 N CA 0.687 53.815 53.050 0.131 0.000 0.887 141 N CB 0.225 38.750 38.487 0.064 0.000 1.022 141 N HN 0.938 nan 8.380 nan 0.000 0.500 142 D N -0.763 119.691 120.400 0.090 0.000 2.886 142 D HA 0.246 4.888 4.640 0.003 0.000 0.355 142 D C -2.193 174.108 176.300 0.002 0.000 1.274 142 D CA -1.409 52.599 54.000 0.013 0.000 0.836 142 D CB 0.855 41.621 40.800 -0.058 0.000 1.109 142 D HN -0.082 nan 8.370 nan 0.000 0.488 143 P HA -0.250 nan 4.420 nan 0.000 0.218 143 P C 1.657 178.993 177.300 0.060 0.000 1.147 143 P CA 1.480 64.653 63.100 0.122 0.000 0.827 143 P CB 0.220 31.981 31.700 0.102 0.000 0.778 144 E N 0.538 120.739 120.200 0.001 0.000 2.160 144 E HA -0.213 4.139 4.350 0.003 0.000 0.195 144 E C 1.566 178.140 176.600 -0.042 0.000 0.991 144 E CA 1.397 57.791 56.400 -0.009 0.000 0.810 144 E CB -0.950 28.738 29.700 -0.021 0.000 0.742 144 E HN 0.359 nan 8.360 nan 0.000 0.466 145 R N -0.526 119.873 120.500 -0.168 0.000 2.275 145 R HA 0.102 4.444 4.340 0.003 0.000 0.199 145 R C 0.152 176.340 176.300 -0.187 0.000 0.989 145 R CA 0.373 56.307 56.100 -0.276 0.000 1.016 145 R CB -0.011 29.978 30.300 -0.519 0.000 0.918 145 R HN 0.151 nan 8.270 nan 0.000 0.473 146 Y N -0.069 120.304 120.300 0.122 0.000 2.562 146 Y HA 0.443 4.995 4.550 0.004 0.000 0.343 146 Y C 0.870 176.856 175.900 0.143 0.000 1.025 146 Y CA -2.068 56.129 58.100 0.162 0.000 1.082 146 Y CB 0.751 39.345 38.460 0.224 0.000 1.264 146 Y HN -0.073 nan 8.280 nan 0.000 0.478 147 G N 1.130 110.137 108.800 0.344 0.000 2.299 147 G HA2 0.386 4.348 3.960 0.003 0.000 0.256 147 G HA3 0.386 4.348 3.960 0.003 0.000 0.256 147 G C -0.863 174.173 174.900 0.227 0.000 1.259 147 G CA -0.131 45.113 45.100 0.239 0.000 0.943 147 G HN 0.365 nan 8.290 nan 0.000 0.479 148 V N 3.206 123.228 119.914 0.180 0.000 2.483 148 V HA 0.530 4.652 4.120 0.003 0.000 0.295 148 V C 0.103 176.274 176.094 0.129 0.000 1.035 148 V CA -0.827 61.569 62.300 0.161 0.000 0.896 148 V CB 1.645 33.545 31.823 0.128 0.000 0.986 148 V HN 0.578 nan 8.190 nan 0.000 0.447 149 V N 4.223 124.216 119.914 0.133 0.000 2.604 149 V HA 0.615 4.737 4.120 0.003 0.000 0.305 149 V C -0.486 175.615 176.094 0.012 0.000 1.043 149 V CA -0.305 62.061 62.300 0.111 0.000 0.888 149 V CB 1.820 33.748 31.823 0.175 0.000 0.995 149 V HN 1.045 nan 8.190 nan 0.000 0.429 150 E N 6.074 126.252 120.200 -0.037 0.000 2.165 150 E HA 0.550 4.902 4.350 0.003 0.000 0.266 150 E C -1.590 174.931 176.600 -0.132 0.000 0.889 150 E CA -0.618 55.663 56.400 -0.200 0.000 0.756 150 E CB 1.418 31.038 29.700 -0.133 0.000 1.131 150 E HN 0.623 nan 8.360 nan 0.000 0.411 151 F N 1.439 121.307 119.950 -0.137 0.000 2.618 151 F HA 0.587 5.118 4.527 0.005 0.000 0.332 151 F C -0.038 175.691 175.800 -0.118 0.000 1.061 151 F CA -1.461 56.464 58.000 -0.124 0.000 0.974 151 F CB 0.420 39.328 39.000 -0.152 0.000 1.310 151 F HN 0.225 nan 8.300 nan 0.000 0.491 156 T N 0.168 114.683 114.554 -0.065 0.000 2.817 156 T HA 0.709 5.061 4.350 0.003 0.000 0.293 156 T C 0.622 175.351 174.700 0.049 0.000 0.964 156 T CA 0.237 62.325 62.100 -0.020 0.000 1.085 156 T CB 2.205 71.070 68.868 -0.004 0.000 0.921 156 T HN 0.995 nan 8.240 nan 0.000 0.502 157 A N 2.838 125.690 122.820 0.054 0.000 2.462 157 A HA 0.477 4.799 4.320 0.003 0.000 0.243 157 A C 1.099 178.729 177.584 0.076 0.000 1.076 157 A CA -0.654 51.444 52.037 0.101 0.000 0.773 157 A CB 0.108 19.163 19.000 0.091 0.000 1.010 157 A HN 0.879 nan 8.150 nan 0.000 0.493 158 V N 1.332 121.286 119.914 0.067 0.000 3.307 158 V HA 0.193 4.315 4.120 0.003 0.000 0.244 158 V C 1.004 177.116 176.094 0.030 0.000 1.196 158 V CA 1.467 63.788 62.300 0.034 0.000 1.132 158 V CB 0.297 32.124 31.823 0.006 0.000 0.875 158 V HN 0.883 nan 8.190 nan 0.000 0.468 159 S N -0.359 115.361 115.700 0.035 0.000 2.570 159 S HA 0.747 5.219 4.470 0.003 0.000 0.270 159 S C -2.330 172.303 174.600 0.056 0.000 1.149 159 S CA -0.364 57.857 58.200 0.035 0.000 0.837 159 S CB 1.899 65.107 63.200 0.014 0.000 1.124 159 S HN -0.002 nan 8.310 nan 0.000 0.465 160 L N 3.220 124.481 121.223 0.062 0.000 2.620 160 L HA 0.484 4.826 4.340 0.003 0.000 0.261 160 L C -1.255 175.663 176.870 0.079 0.000 0.978 160 L CA 0.076 54.966 54.840 0.084 0.000 0.897 160 L CB 1.313 43.430 42.059 0.097 0.000 1.207 160 L HN 0.833 nan 8.230 nan 0.000 0.425 161 E N 2.238 122.487 120.200 0.082 0.000 2.149 161 E HA 0.192 4.544 4.350 0.003 0.000 0.255 161 E C -0.579 176.077 176.600 0.094 0.000 0.888 161 E CA -0.646 55.800 56.400 0.076 0.000 0.742 161 E CB 1.818 31.554 29.700 0.059 0.000 1.164 161 E HN 0.297 nan 8.360 nan 0.000 0.422 162 E N 4.252 124.509 120.200 0.095 0.000 2.037 162 E HA -0.086 4.266 4.350 0.003 0.000 0.253 162 E C -0.920 175.737 176.600 0.096 0.000 1.265 162 E CA 0.351 56.816 56.400 0.108 0.000 0.972 162 E CB -0.456 29.303 29.700 0.100 0.000 1.054 162 E HN 0.344 nan 8.360 nan 0.000 0.432 163 K N 2.956 123.421 120.400 0.108 0.000 3.795 163 K HA -0.106 4.216 4.320 0.003 0.000 0.287 163 K C -2.221 174.414 176.600 0.058 0.000 1.083 163 K CA 0.429 56.765 56.287 0.082 0.000 0.875 163 K CB -1.340 31.201 32.500 0.069 0.000 1.413 163 K HN 0.515 nan 8.250 nan 0.000 0.447 168 K N 0.003 120.404 120.400 0.002 0.000 2.404 168 K HA 0.383 4.705 4.320 0.003 0.000 0.194 168 K C 0.483 177.050 176.600 -0.054 0.000 1.023 168 K CA 0.138 56.410 56.287 -0.025 0.000 1.094 168 K CB 0.709 33.192 32.500 -0.028 0.000 0.841 168 K HN 0.377 nan 8.250 nan 0.000 0.523 169 S N -0.249 115.433 115.700 -0.031 0.000 2.588 169 S HA 0.244 4.716 4.470 0.003 0.000 0.269 169 S C -0.667 173.948 174.600 0.026 0.000 1.157 169 S CA -0.764 57.410 58.200 -0.043 0.000 0.824 169 S CB 1.132 64.265 63.200 -0.111 0.000 1.126 169 S HN 0.019 nan 8.310 nan 0.000 0.464 170 N N 0.663 119.384 118.700 0.034 0.000 2.336 170 N HA 0.146 4.888 4.740 0.003 0.000 0.189 170 N C -1.140 174.316 175.510 -0.090 0.000 1.113 170 N CA 0.445 53.435 53.050 -0.099 0.000 0.858 170 N CB -0.030 38.147 38.487 -0.516 0.000 0.970 170 N HN 0.482 nan 8.380 nan 0.000 0.471 171 Y N 0.927 121.155 120.300 -0.119 0.000 2.367 171 Y HA 0.472 5.024 4.550 0.004 0.000 0.342 171 Y C 0.492 176.444 175.900 0.087 0.000 0.979 171 Y CA -1.383 56.712 58.100 -0.008 0.000 1.161 171 Y CB 0.770 39.235 38.460 0.009 0.000 1.155 171 Y HN -0.118 nan 8.280 nan 0.000 0.503 172 A N 3.281 126.232 122.820 0.218 0.000 2.316 172 A HA 0.611 4.933 4.320 0.003 0.000 0.284 172 A C -0.516 177.096 177.584 0.047 0.000 1.115 172 A CA -0.648 51.505 52.037 0.193 0.000 0.812 172 A CB 0.353 19.485 19.000 0.219 0.000 1.064 172 A HN 0.543 nan 8.150 nan 0.000 0.489 173 V N 2.698 122.648 119.914 0.059 0.000 2.530 173 V HA 0.355 4.477 4.120 0.003 0.000 0.282 173 V C 1.117 177.094 176.094 -0.194 0.000 1.048 173 V CA 0.243 62.545 62.300 0.004 0.000 0.997 173 V CB 0.770 32.681 31.823 0.147 0.000 0.987 173 V HN 1.111 nan 8.190 nan 0.000 0.477 174 T N 1.586 115.905 114.554 -0.391 0.000 2.862 174 T HA 0.446 4.798 4.350 0.003 0.000 0.276 174 T C 1.050 175.538 174.700 -0.353 0.000 0.974 174 T CA -0.008 61.706 62.100 -0.643 0.000 0.966 174 T CB 1.474 69.784 68.868 -0.930 0.000 1.072 174 T HN 0.790 nan 8.240 nan 0.000 0.538 175 G N -0.026 108.728 108.800 -0.077 0.000 3.374 175 G HA2 0.405 4.367 3.960 0.003 0.000 0.252 175 G HA3 0.405 4.367 3.960 0.003 0.000 0.252 175 G C -0.337 174.449 174.900 -0.190 0.000 1.326 175 G CA -0.226 44.864 45.100 -0.016 0.000 1.133 175 G HN 0.613 nan 8.290 nan 0.000 0.528 176 L N 0.473 121.338 121.223 -0.596 0.000 2.376 176 L HA 0.718 5.060 4.340 0.003 0.000 0.275 176 L C -1.710 174.738 176.870 -0.705 0.000 0.987 176 L CA -1.691 52.774 54.840 -0.624 0.000 0.828 176 L CB 1.123 42.594 42.059 -0.980 0.000 1.249 176 L HN 0.127 nan 8.230 nan 0.000 0.409 177 Y N 4.211 124.386 120.300 -0.208 0.000 2.512 177 Y HA 0.650 5.200 4.550 0.001 0.000 0.348 177 Y C -1.037 174.525 175.900 -0.562 0.000 0.990 177 Y CA -0.920 57.027 58.100 -0.256 0.000 1.033 177 Y CB 1.769 40.063 38.460 -0.277 0.000 1.259 177 Y HN 0.359 nan 8.280 nan 0.000 0.461 178 F N 2.206 121.960 119.950 -0.327 0.000 2.449 178 F HA 0.561 5.089 4.527 0.001 0.000 0.342 178 F C -0.911 174.562 175.800 -0.546 0.000 1.127 178 F CA -1.189 56.632 58.000 -0.300 0.000 0.975 178 F CB 0.951 39.894 39.000 -0.095 0.000 1.146 178 F HN 0.368 nan 8.300 nan 0.000 0.444 179 Y N 1.093 121.471 120.300 0.131 0.000 2.524 179 Y HA 0.373 4.921 4.550 -0.002 0.000 0.344 179 Y C -0.016 175.927 175.900 0.072 0.000 1.012 179 Y CA -1.419 56.680 58.100 -0.002 0.000 1.068 179 Y CB 1.392 39.815 38.460 -0.061 0.000 1.249 179 Y HN 0.553 nan 8.280 nan 0.000 0.468 180 D N -0.477 120.074 120.400 0.251 0.000 2.411 180 D HA 0.001 4.643 4.640 0.003 0.000 0.251 180 D C 0.533 176.944 176.300 0.185 0.000 1.201 180 D CA -0.481 53.639 54.000 0.199 0.000 0.996 180 D CB 0.423 41.328 40.800 0.175 0.000 1.101 180 D HN 0.695 nan 8.370 nan 0.000 0.504 181 N N -0.815 117.963 118.700 0.130 0.000 2.272 181 N HA -0.234 4.508 4.740 0.003 0.000 0.185 181 N C 1.361 176.907 175.510 0.061 0.000 1.014 181 N CA 1.071 54.179 53.050 0.097 0.000 0.870 181 N CB -0.014 38.530 38.487 0.095 0.000 0.975 181 N HN 0.492 nan 8.380 nan 0.000 0.433 182 S N -0.285 115.454 115.700 0.065 0.000 2.537 182 S HA -0.079 4.393 4.470 0.003 0.000 0.240 182 S C 1.858 176.411 174.600 -0.078 0.000 0.981 182 S CA 0.633 58.831 58.200 -0.003 0.000 0.948 182 S CB -0.244 62.943 63.200 -0.021 0.000 0.759 182 S HN 0.225 nan 8.310 nan 0.000 0.531 183 V N 1.256 121.122 119.914 -0.079 0.000 2.515 183 V HA -0.082 4.040 4.120 0.003 0.000 0.250 183 V C 2.278 178.159 176.094 -0.354 0.000 1.058 183 V CA 1.624 63.724 62.300 -0.334 0.000 1.064 183 V CB -0.408 30.975 31.823 -0.733 0.000 0.675 183 V HN 0.509 nan 8.190 nan 0.000 0.461 184 V N 0.072 119.887 119.914 -0.165 0.000 2.343 184 V HA -0.221 3.901 4.120 0.003 0.000 0.247 184 V C 2.547 178.613 176.094 -0.046 0.000 1.051 184 V CA 2.341 64.615 62.300 -0.043 0.000 1.036 184 V CB -0.738 31.102 31.823 0.028 0.000 0.654 184 V HN 0.603 nan 8.190 nan 0.000 0.451 185 E N -0.080 120.082 120.200 -0.063 0.000 2.072 185 E HA -0.139 4.213 4.350 0.003 0.000 0.190 185 E C 2.184 178.732 176.600 -0.086 0.000 0.982 185 E CA 1.352 57.718 56.400 -0.057 0.000 0.803 185 E CB -0.312 29.358 29.700 -0.050 0.000 0.755 185 E HN 0.509 nan 8.360 nan 0.000 0.453 186 M N -0.338 119.175 119.600 -0.144 0.000 2.082 186 M HA -0.223 4.259 4.480 0.003 0.000 0.258 186 M C 2.299 178.528 176.300 -0.119 0.000 1.069 186 M CA 1.840 57.039 55.300 -0.167 0.000 1.102 186 M CB -0.413 32.030 32.600 -0.262 0.000 1.336 186 M HN 0.217 nan 8.290 nan 0.000 0.404 187 A N 0.361 123.108 122.820 -0.121 0.000 1.902 187 A HA -0.193 4.129 4.320 0.003 0.000 0.217 187 A C 2.083 179.668 177.584 0.001 0.000 1.181 187 A CA 1.900 53.921 52.037 -0.027 0.000 0.623 187 A CB -0.550 18.499 19.000 0.082 0.000 0.818 187 A HN 0.431 nan 8.150 nan 0.000 0.443 188 K N -0.202 120.195 120.400 -0.005 0.000 2.097 188 K HA -0.077 4.245 4.320 0.003 0.000 0.206 188 K C 0.599 177.194 176.600 -0.008 0.000 1.049 188 K CA 1.351 57.640 56.287 0.002 0.000 0.933 188 K CB -0.086 32.416 32.500 0.003 0.000 0.717 188 K HN 0.392 nan 8.250 nan 0.000 0.442 189 N N 0.683 119.369 118.700 -0.024 0.000 2.313 189 N HA 0.021 4.763 4.740 0.003 0.000 0.207 189 N C -0.559 174.936 175.510 -0.025 0.000 1.141 189 N CA -0.000 53.035 53.050 -0.025 0.000 0.830 189 N CB 0.179 38.645 38.487 -0.035 0.000 1.008 189 N HN 0.027 nan 8.380 nan 0.000 0.481 190 L N 1.239 122.450 121.223 -0.020 0.000 2.326 190 L HA 0.244 4.586 4.340 0.003 0.000 0.278 190 L C 0.085 176.953 176.870 -0.003 0.000 1.092 190 L CA -0.266 54.565 54.840 -0.015 0.000 0.810 190 L CB 0.630 42.682 42.059 -0.012 0.000 1.153 190 L HN -0.213 nan 8.230 nan 0.000 0.439 191 K N 5.544 125.942 120.400 -0.002 0.000 2.276 191 K HA 0.381 4.703 4.320 0.003 0.000 0.283 191 K C -2.246 174.360 176.600 0.010 0.000 1.044 191 K CA -1.738 54.551 56.287 0.004 0.000 0.944 191 K CB 0.571 33.072 32.500 0.003 0.000 1.012 191 K HN 0.437 nan 8.250 nan 0.000 0.472 192 P HA -0.029 nan 4.420 nan 0.000 0.266 192 P C 0.008 177.319 177.300 0.018 0.000 1.195 192 P CA 0.027 63.137 63.100 0.016 0.000 0.768 192 P CB 0.481 32.190 31.700 0.016 0.000 0.838 199 E N 2.748 122.972 120.200 0.039 0.000 2.174 199 E HA 0.218 4.570 4.350 0.003 0.000 0.282 199 E C 0.690 177.317 176.600 0.045 0.000 0.992 199 E CA -0.582 55.846 56.400 0.046 0.000 0.803 199 E CB 2.864 32.594 29.700 0.050 0.000 1.090 199 E HN 0.513 nan 8.360 nan 0.000 0.396 200 I N 3.147 123.740 120.570 0.038 0.000 2.335 200 I HA -0.270 3.901 4.170 0.003 0.000 0.251 200 I C 1.691 177.827 176.117 0.031 0.000 1.129 200 I CA 1.820 63.122 61.300 0.003 0.000 1.402 200 I CB -0.171 37.755 38.000 -0.123 0.000 1.069 200 I HN 0.441 nan 8.210 nan 0.000 0.424 201 T N 0.041 114.637 114.554 0.070 0.000 2.788 201 T HA -0.143 4.209 4.350 0.003 0.000 0.268 201 T C 1.600 176.354 174.700 0.090 0.000 1.044 201 T CA 1.501 63.663 62.100 0.104 0.000 1.139 201 T CB -0.381 68.555 68.868 0.114 0.000 0.867 201 T HN 0.355 nan 8.240 nan 0.000 0.454 202 D N 1.135 121.574 120.400 0.065 0.000 2.084 202 D HA -0.012 4.630 4.640 0.003 0.000 0.194 202 D C 2.121 178.449 176.300 0.047 0.000 0.990 202 D CA 0.779 54.808 54.000 0.049 0.000 0.826 202 D CB -0.409 40.410 40.800 0.031 0.000 0.971 202 D HN 0.323 nan 8.370 nan 0.000 0.453 203 I N 1.328 121.919 120.570 0.034 0.000 2.194 203 I HA -0.297 3.875 4.170 0.003 0.000 0.246 203 I C 1.942 178.163 176.117 0.173 0.000 1.093 203 I CA 0.946 62.260 61.300 0.024 0.000 1.355 203 I CB -0.166 37.786 38.000 -0.080 0.000 1.046 203 I HN -0.024 nan 8.210 nan 0.000 0.413 204 N N 0.418 119.232 118.700 0.190 0.000 2.188 204 N HA -0.192 4.550 4.740 0.003 0.000 0.184 204 N C 1.849 177.494 175.510 0.226 0.000 1.018 204 N CA 1.026 54.236 53.050 0.266 0.000 0.858 204 N CB -0.442 38.183 38.487 0.229 0.000 0.989 204 N HN 0.357 nan 8.380 nan 0.000 0.426 205 R N 1.026 121.615 120.500 0.149 0.000 2.070 205 R HA 0.004 4.346 4.340 0.003 0.000 0.233 205 R C 2.214 178.572 176.300 0.097 0.000 1.137 205 R CA 0.962 57.128 56.100 0.111 0.000 0.945 205 R CB -0.336 30.009 30.300 0.076 0.000 0.845 205 R HN 0.113 nan 8.270 nan 0.000 0.430 206 I N 0.042 120.649 120.570 0.062 0.000 2.113 206 I HA -0.401 3.771 4.170 0.003 0.000 0.242 206 I C 2.041 178.153 176.117 -0.007 0.000 1.057 206 I CA 1.877 63.170 61.300 -0.013 0.000 1.314 206 I CB -0.515 37.426 38.000 -0.099 0.000 1.022 206 I HN 0.295 nan 8.210 nan 0.000 0.408 207 Y N -0.264 120.047 120.300 0.019 0.000 2.207 207 Y HA -0.309 4.236 4.550 -0.008 0.000 0.287 207 Y C 2.666 178.586 175.900 0.033 0.000 1.156 207 Y CA 1.869 59.989 58.100 0.034 0.000 1.182 207 Y CB -0.232 38.274 38.460 0.076 0.000 0.979 207 Y HN 0.186 nan 8.280 nan 0.000 0.521 208 M N 0.089 119.809 119.600 0.201 0.000 2.099 208 M HA -0.238 4.244 4.480 0.003 0.000 0.262 208 M C 1.757 178.104 176.300 0.078 0.000 1.067 208 M CA 1.866 57.241 55.300 0.125 0.000 1.124 208 M CB -0.110 32.556 32.600 0.109 0.000 1.353 208 M HN 0.217 nan 8.290 nan 0.000 0.410 209 E N 0.095 120.330 120.200 0.059 0.000 2.209 209 E HA -0.249 4.103 4.350 0.003 0.000 0.196 209 E C 1.670 178.281 176.600 0.019 0.000 0.993 209 E CA 1.372 57.790 56.400 0.030 0.000 0.819 209 E CB -0.101 29.608 29.700 0.015 0.000 0.745 209 E HN 0.697 nan 8.360 nan 0.000 0.477 210 Q N -0.701 119.112 119.800 0.021 0.000 2.403 210 Q HA 0.097 4.439 4.340 0.003 0.000 0.203 210 Q C 0.858 176.878 176.000 0.033 0.000 0.932 210 Q CA 0.333 56.142 55.803 0.010 0.000 0.945 210 Q CB 0.769 29.495 28.738 -0.020 0.000 1.045 210 Q HN 0.337 nan 8.270 nan 0.000 0.511 211 G N 2.015 110.844 108.800 0.048 0.000 2.249 211 G HA2 -0.334 3.628 3.960 0.003 0.000 0.273 211 G HA3 -0.334 3.628 3.960 0.003 0.000 0.273 211 G C 0.444 175.380 174.900 0.060 0.000 1.036 211 G CA 0.434 45.562 45.100 0.046 0.000 0.824 211 G HN 0.382 nan 8.290 nan 0.000 0.504 212 R N -1.426 119.138 120.500 0.107 0.000 2.509 212 R HA 0.370 4.712 4.340 0.003 0.000 0.300 212 R C 0.219 176.606 176.300 0.145 0.000 0.985 212 R CA -0.425 55.762 56.100 0.145 0.000 1.092 212 R CB 0.684 31.123 30.300 0.231 0.000 1.237 212 R HN 0.291 nan 8.270 nan 0.000 0.546 213 L N 1.311 122.595 121.223 0.101 0.000 2.277 213 L HA 0.366 4.708 4.340 0.003 0.000 0.284 213 L C -0.546 176.308 176.870 -0.027 0.000 1.028 213 L CA -0.122 54.743 54.840 0.043 0.000 0.835 213 L CB 1.528 43.644 42.059 0.095 0.000 1.215 213 L HN -0.071 nan 8.230 nan 0.000 0.425 214 S N 3.014 118.658 115.700 -0.093 0.000 2.632 214 S HA 0.685 5.157 4.470 0.003 0.000 0.271 214 S C -0.517 173.944 174.600 -0.232 0.000 1.260 214 S CA -0.616 57.484 58.200 -0.167 0.000 1.010 214 S CB 1.722 64.802 63.200 -0.199 0.000 0.965 214 S HN 0.389 nan 8.310 nan 0.000 0.534 215 V N 1.780 121.489 119.914 -0.343 0.000 2.443 215 V HA 0.586 4.708 4.120 0.003 0.000 0.293 215 V C 0.035 175.766 176.094 -0.605 0.000 1.021 215 V CA -0.860 61.172 62.300 -0.446 0.000 0.848 215 V CB 1.186 32.723 31.823 -0.476 0.000 0.998 215 V HN 0.994 nan 8.190 nan 0.000 0.424 216 A N 6.310 128.709 122.820 -0.702 0.000 2.362 216 A HA 0.685 5.007 4.320 0.003 0.000 0.276 216 A C -0.181 177.098 177.584 -0.508 0.000 1.153 216 A CA -0.231 51.350 52.037 -0.760 0.000 0.813 216 A CB 0.376 18.520 19.000 -1.427 0.000 1.081 216 A HN 0.913 nan 8.150 nan 0.000 0.507 217 M N 3.857 123.245 119.600 -0.354 0.000 2.113 217 M HA 0.480 4.962 4.480 0.003 0.000 0.352 217 M C -0.892 175.327 176.300 -0.136 0.000 1.170 217 M CA -0.043 55.179 55.300 -0.130 0.000 1.053 217 M CB 0.461 33.031 32.600 -0.051 0.000 1.601 217 M HN 0.699 nan 8.290 nan 0.000 0.459 218 M N 5.243 124.779 119.600 -0.107 0.000 2.208 218 M HA 0.349 4.831 4.480 0.003 0.000 0.352 218 M C 0.303 176.600 176.300 -0.005 0.000 1.137 218 M CA -0.457 54.629 55.300 -0.357 0.000 1.091 218 M CB 0.850 33.282 32.600 -0.281 0.000 1.309 218 M HN 0.881 nan 8.290 nan 0.000 0.408 219 G N 1.663 110.557 108.800 0.157 0.000 3.227 219 G HA2 0.373 4.335 3.960 0.003 0.000 0.171 219 G HA3 0.373 4.335 3.960 0.003 0.000 0.171 219 G C -0.370 174.671 174.900 0.234 0.000 1.463 219 G CA -0.652 44.534 45.100 0.143 0.000 1.016 219 G HN 0.632 nan 8.290 nan 0.000 0.594 220 R N 0.159 120.758 120.500 0.166 0.000 2.504 220 R HA 0.347 4.689 4.340 0.003 0.000 0.291 220 R C 1.145 177.546 176.300 0.169 0.000 0.974 220 R CA 1.520 57.699 56.100 0.132 0.000 1.077 220 R CB -0.194 30.156 30.300 0.084 0.000 0.926 220 R HN 1.176 nan 8.270 nan 0.000 0.407 221 G N 2.708 111.593 108.800 0.142 0.000 2.259 221 G HA2 -0.271 3.691 3.960 0.003 0.000 0.217 221 G HA3 -0.271 3.691 3.960 0.003 0.000 0.217 221 G C -0.609 174.316 174.900 0.042 0.000 1.001 221 G CA -0.145 44.987 45.100 0.053 0.000 0.627 221 G HN 0.579 nan 8.290 nan 0.000 0.501 222 Y N 1.557 122.008 120.300 0.252 0.000 2.334 222 Y HA 0.673 5.225 4.550 0.004 0.000 0.328 222 Y C 0.660 176.821 175.900 0.435 0.000 1.130 222 Y CA 0.092 58.402 58.100 0.351 0.000 1.163 222 Y CB 1.867 40.576 38.460 0.416 0.000 1.207 222 Y HN 0.486 nan 8.280 nan 0.000 0.471 223 A N 2.761 125.884 122.820 0.506 0.000 2.350 223 A HA 0.665 4.987 4.320 0.003 0.000 0.324 223 A C -2.135 175.463 177.584 0.024 0.000 1.118 223 A CA -0.571 51.584 52.037 0.197 0.000 0.783 223 A CB 0.728 19.642 19.000 -0.144 0.000 1.236 223 A HN 0.798 nan 8.150 nan 0.000 0.457 224 W N 3.350 124.277 121.300 -0.623 0.000 2.756 224 W HA 0.639 5.302 4.660 0.007 0.000 0.333 224 W C -2.392 173.759 176.519 -0.614 0.000 1.025 224 W CA -0.801 56.061 57.345 -0.805 0.000 1.246 224 W CB 1.039 29.714 29.460 -1.308 0.000 1.358 224 W HN 0.530 nan 8.180 nan 0.000 0.444 225 L N 6.010 126.702 121.223 -0.885 0.000 2.317 225 L HA 0.439 4.781 4.340 0.003 0.000 0.281 225 L C -0.010 176.240 176.870 -1.034 0.000 1.024 225 L CA -0.558 53.782 54.840 -0.833 0.000 0.810 225 L CB 1.398 43.163 42.059 -0.490 0.000 1.240 225 L HN 0.272 nan 8.230 nan 0.000 0.427 226 D N 0.518 120.359 120.400 -0.931 0.000 2.192 226 D HA 0.274 4.916 4.640 0.003 0.000 0.246 226 D C -0.016 176.075 176.300 -0.349 0.000 1.042 226 D CA -0.295 53.326 54.000 -0.631 0.000 0.847 226 D CB 1.972 42.413 40.800 -0.599 0.000 1.186 226 D HN 0.581 nan 8.370 nan 0.000 0.461 227 T N 0.444 114.861 114.554 -0.228 0.000 3.285 227 T HA 0.364 4.716 4.350 0.003 0.000 0.232 227 T C 1.440 176.090 174.700 -0.083 0.000 0.973 227 T CA -0.428 61.583 62.100 -0.147 0.000 1.023 227 T CB 0.339 69.135 68.868 -0.120 0.000 1.158 227 T HN 0.309 nan 8.240 nan 0.000 0.590 228 G N 2.273 111.024 108.800 -0.082 0.000 2.480 228 G HA2 0.031 3.993 3.960 0.003 0.000 0.216 228 G HA3 0.031 3.993 3.960 0.003 0.000 0.216 228 G C 0.864 175.760 174.900 -0.006 0.000 1.200 228 G CA 1.101 46.179 45.100 -0.038 0.000 0.782 228 G HN 0.788 nan 8.290 nan 0.000 0.554 229 T N -4.518 110.039 114.554 0.004 0.000 2.841 229 T HA 0.413 4.765 4.350 0.003 0.000 0.276 229 T C 0.964 175.756 174.700 0.153 0.000 1.003 229 T CA -0.322 61.819 62.100 0.067 0.000 0.995 229 T CB 1.261 70.133 68.868 0.006 0.000 1.260 229 T HN 0.305 nan 8.240 nan 0.000 0.581 230 H N -0.685 118.366 119.070 -0.032 0.000 2.421 230 H HA -0.097 4.461 4.556 0.003 0.000 0.298 230 H C 2.213 177.522 175.328 -0.031 0.000 1.087 230 H CA 1.228 57.262 56.048 -0.024 0.000 1.330 230 H CB 0.188 29.943 29.762 -0.011 0.000 1.388 230 H HN 0.440 nan 8.280 nan 0.000 0.526 231 Q N 0.798 120.655 119.800 0.094 0.000 2.016 231 Q HA -0.115 4.227 4.340 0.003 0.000 0.200 231 Q C 2.631 178.626 176.000 -0.009 0.000 0.978 231 Q CA 1.874 57.693 55.803 0.026 0.000 0.833 231 Q CB -0.058 28.680 28.738 -0.000 0.000 0.895 231 Q HN 0.438 nan 8.270 nan 0.000 0.427 232 S N -0.573 115.110 115.700 -0.028 0.000 2.423 232 S HA -0.112 4.360 4.470 0.003 0.000 0.231 232 S C 1.824 176.376 174.600 -0.080 0.000 1.014 232 S CA 0.850 59.006 58.200 -0.074 0.000 0.965 232 S CB -0.360 62.776 63.200 -0.106 0.000 0.785 232 S HN 0.306 nan 8.310 nan 0.000 0.495 233 L N 1.326 122.519 121.223 -0.050 0.000 2.027 233 L HA 0.268 4.610 4.340 0.003 0.000 0.206 233 L C 2.231 179.074 176.870 -0.045 0.000 1.074 233 L CA 1.411 56.216 54.840 -0.058 0.000 0.745 233 L CB -0.414 41.615 42.059 -0.050 0.000 0.898 233 L HN 0.405 nan 8.230 nan 0.000 0.433 234 I N -1.167 119.388 120.570 -0.025 0.000 2.676 234 I HA -0.225 3.947 4.170 0.003 0.000 0.259 234 I C 2.054 178.158 176.117 -0.022 0.000 1.194 234 I CA 0.970 62.260 61.300 -0.016 0.000 1.473 234 I CB 0.075 38.074 38.000 -0.003 0.000 1.096 234 I HN 0.406 nan 8.210 nan 0.000 0.443 235 E N 0.653 120.834 120.200 -0.033 0.000 2.107 235 E HA -0.140 4.212 4.350 0.003 0.000 0.191 235 E C 2.251 178.837 176.600 -0.025 0.000 0.982 235 E CA 1.044 57.423 56.400 -0.034 0.000 0.809 235 E CB -0.091 29.575 29.700 -0.057 0.000 0.756 235 E HN 0.581 nan 8.360 nan 0.000 0.459 236 A N 0.802 123.587 122.820 -0.059 0.000 1.902 236 A HA -0.171 4.151 4.320 0.003 0.000 0.217 236 A C 2.321 179.902 177.584 -0.004 0.000 1.181 236 A CA 1.604 53.607 52.037 -0.056 0.000 0.623 236 A CB -0.445 18.467 19.000 -0.147 0.000 0.818 236 A HN 0.109 nan 8.150 nan 0.000 0.443 237 S N 0.502 116.192 115.700 -0.018 0.000 2.368 237 S HA -0.144 4.328 4.470 0.003 0.000 0.225 237 S C 1.919 176.483 174.600 -0.059 0.000 1.030 237 S CA 1.262 59.469 58.200 0.012 0.000 0.999 237 S CB -0.438 62.788 63.200 0.043 0.000 0.844 237 S HN 0.644 nan 8.310 nan 0.000 0.459 238 N N 0.948 119.618 118.700 -0.050 0.000 2.120 238 N HA -0.050 4.692 4.740 0.003 0.000 0.188 238 N C 1.455 176.914 175.510 -0.085 0.000 1.024 238 N CA 0.884 53.882 53.050 -0.085 0.000 0.852 238 N CB -0.508 37.954 38.487 -0.041 0.000 1.003 238 N HN 0.413 nan 8.380 nan 0.000 0.424 239 F N 2.026 121.881 119.950 -0.158 0.000 2.102 239 F HA -0.108 4.421 4.527 0.003 0.000 0.298 239 F C 1.997 177.672 175.800 -0.208 0.000 1.105 239 F CA 1.062 58.960 58.000 -0.171 0.000 1.239 239 F CB -0.166 38.737 39.000 -0.161 0.000 0.991 239 F HN -0.122 nan 8.300 nan 0.000 0.474 240 I N 0.843 121.220 120.570 -0.321 0.000 2.252 240 I HA -0.187 3.985 4.170 0.003 0.000 0.245 240 I C 2.770 178.620 176.117 -0.445 0.000 1.102 240 I CA 1.373 62.448 61.300 -0.376 0.000 1.385 240 I CB -2.200 35.802 38.000 0.004 0.000 1.064 240 I HN 0.254 nan 8.210 nan 0.000 0.414 241 A N 0.456 122.907 122.820 -0.615 0.000 1.933 241 A HA -0.183 4.139 4.320 0.003 0.000 0.218 241 A C 2.444 179.722 177.584 -0.510 0.000 1.175 241 A CA 2.345 53.812 52.037 -0.950 0.000 0.628 241 A CB -1.005 17.315 19.000 -1.134 0.000 0.814 241 A HN 0.411 nan 8.150 nan 0.000 0.444 242 T N 0.464 114.778 114.554 -0.400 0.000 2.701 242 T HA -0.088 4.264 4.350 0.003 0.000 0.263 242 T C 1.821 176.338 174.700 -0.305 0.000 1.040 242 T CA 1.425 63.353 62.100 -0.287 0.000 1.147 242 T CB -0.289 68.454 68.868 -0.208 0.000 0.865 242 T HN 0.280 nan 8.240 nan 0.000 0.426 243 I N 1.809 122.099 120.570 -0.468 0.000 2.163 243 I HA -0.131 4.041 4.170 0.003 0.000 0.243 243 I C 2.452 178.407 176.117 -0.269 0.000 1.085 243 I CA 1.427 62.465 61.300 -0.437 0.000 1.347 243 I CB -1.301 36.237 38.000 -0.771 0.000 1.044 243 I HN 0.409 nan 8.210 nan 0.000 0.408 244 E N 0.227 120.263 120.200 -0.273 0.000 2.051 244 E HA -0.259 4.093 4.350 0.003 0.000 0.192 244 E C 2.107 178.646 176.600 -0.100 0.000 0.991 244 E CA 1.292 57.594 56.400 -0.163 0.000 0.799 244 E CB -0.128 29.496 29.700 -0.127 0.000 0.748 244 E HN 0.553 nan 8.360 nan 0.000 0.449 245 E N 0.718 120.845 120.200 -0.123 0.000 2.072 245 E HA -0.140 4.212 4.350 0.003 0.000 0.190 245 E C 2.101 178.670 176.600 -0.052 0.000 0.982 245 E CA 0.670 57.028 56.400 -0.071 0.000 0.803 245 E CB 0.246 29.891 29.700 -0.093 0.000 0.755 245 E HN 0.027 nan 8.360 nan 0.000 0.453 246 R N -0.218 120.238 120.500 -0.073 0.000 2.161 246 R HA 0.035 4.377 4.340 0.003 0.000 0.213 246 R C 1.426 177.711 176.300 -0.026 0.000 1.055 246 R CA 0.735 56.807 56.100 -0.047 0.000 0.996 246 R CB 0.121 30.387 30.300 -0.057 0.000 0.901 246 R HN 0.307 nan 8.270 nan 0.000 0.456 247 Q N -0.694 119.088 119.800 -0.029 0.000 2.171 247 Q HA 0.173 4.515 4.340 0.003 0.000 0.218 247 Q C 0.210 176.227 176.000 0.029 0.000 0.822 247 Q CA 0.127 55.932 55.803 0.003 0.000 0.987 247 Q CB 1.444 30.186 28.738 0.007 0.000 1.144 247 Q HN 0.398 nan 8.270 nan 0.000 0.494 248 G N 2.174 110.993 108.800 0.031 0.000 2.341 248 G HA2 -0.268 3.694 3.960 0.003 0.000 0.292 248 G HA3 -0.268 3.694 3.960 0.003 0.000 0.292 248 G C -0.049 174.942 174.900 0.152 0.000 1.021 248 G CA 1.117 46.268 45.100 0.086 0.000 0.905 248 G HN 0.388 nan 8.290 nan 0.000 0.508 249 L N -4.486 116.791 121.223 0.090 0.000 2.327 249 L HA 0.969 5.311 4.340 0.003 0.000 0.258 249 L C -0.240 176.564 176.870 -0.109 0.000 1.024 249 L CA -1.618 53.281 54.840 0.098 0.000 0.825 249 L CB 1.529 43.645 42.059 0.096 0.000 1.386 249 L HN -0.073 nan 8.230 nan 0.000 0.417 250 K N 1.060 121.305 120.400 -0.259 0.000 2.156 250 K HA 0.677 4.999 4.320 0.003 0.000 0.254 250 K C -1.258 175.254 176.600 -0.146 0.000 0.950 250 K CA -0.938 55.127 56.287 -0.371 0.000 0.849 250 K CB 2.570 34.623 32.500 -0.746 0.000 1.100 250 K HN 0.449 nan 8.250 nan 0.000 0.434 251 V N 2.061 121.927 119.914 -0.079 0.000 2.370 251 V HA 0.068 4.190 4.120 0.003 0.000 0.279 251 V C 0.106 176.196 176.094 -0.007 0.000 1.029 251 V CA -0.351 61.995 62.300 0.077 0.000 0.870 251 V CB 1.059 32.985 31.823 0.171 0.000 0.984 251 V HN 0.986 nan 8.190 nan 0.000 0.451 252 S N 2.103 117.792 115.700 -0.019 0.000 3.749 252 S HA -0.186 4.286 4.470 0.003 0.000 0.348 252 S C 0.217 174.665 174.600 -0.254 0.000 1.045 252 S CA 0.634 58.747 58.200 -0.145 0.000 1.051 252 S CB -1.055 61.996 63.200 -0.248 0.000 0.898 252 S HN 1.045 nan 8.310 nan 0.000 0.472 253 C N 2.154 121.321 119.300 -0.223 0.000 2.256 253 C HA 0.477 4.939 4.460 0.003 0.000 0.333 253 C C -0.492 174.310 174.990 -0.313 0.000 1.183 253 C CA -2.037 56.836 59.018 -0.242 0.000 1.692 253 C CB -0.086 27.465 27.740 -0.315 0.000 2.274 253 C HN 0.374 nan 8.230 nan 0.000 0.509 254 P HA -0.114 nan 4.420 nan 0.000 0.216 254 P C 1.163 178.016 177.300 -0.746 0.000 1.150 254 P CA 1.554 64.141 63.100 -0.855 0.000 0.837 254 P CB 0.254 30.861 31.700 -1.822 0.000 0.786 255 E N -0.330 119.509 120.200 -0.600 0.000 2.051 255 E HA -0.206 4.146 4.350 0.003 0.000 0.192 255 E C 2.079 178.639 176.600 -0.068 0.000 0.991 255 E CA 1.169 57.416 56.400 -0.256 0.000 0.799 255 E CB -0.691 29.011 29.700 0.003 0.000 0.748 255 E HN 0.412 nan 8.360 nan 0.000 0.449 256 E N 0.534 120.707 120.200 -0.046 0.000 2.051 256 E HA -0.205 4.147 4.350 0.003 0.000 0.192 256 E C 1.995 178.592 176.600 -0.005 0.000 0.991 256 E CA 1.202 57.632 56.400 0.050 0.000 0.799 256 E CB -0.114 29.630 29.700 0.073 0.000 0.748 256 E HN 0.253 nan 8.360 nan 0.000 0.449 257 I N 0.929 121.425 120.570 -0.123 0.000 2.252 257 I HA -0.224 3.948 4.170 0.003 0.000 0.245 257 I C 2.614 178.556 176.117 -0.291 0.000 1.102 257 I CA 0.894 62.081 61.300 -0.188 0.000 1.385 257 I CB -0.358 37.528 38.000 -0.191 0.000 1.064 257 I HN 0.198 nan 8.210 nan 0.000 0.414 258 A N 0.738 123.435 122.820 -0.206 0.000 1.933 258 A HA -0.261 4.061 4.320 0.003 0.000 0.218 258 A C 2.219 179.748 177.584 -0.091 0.000 1.175 258 A CA 1.553 53.506 52.037 -0.140 0.000 0.628 258 A CB -0.881 18.203 19.000 0.139 0.000 0.814 258 A HN 0.448 nan 8.150 nan 0.000 0.444 259 F N 0.719 120.588 119.950 -0.134 0.000 2.113 259 F HA -0.094 4.436 4.527 0.004 0.000 0.297 259 F C 2.299 178.022 175.800 -0.129 0.000 1.103 259 F CA 1.538 59.488 58.000 -0.082 0.000 1.248 259 F CB -0.161 38.815 39.000 -0.040 0.000 0.999 259 F HN 0.059 nan 8.300 nan 0.000 0.475 260 R N 0.840 121.183 120.500 -0.263 0.000 2.152 260 R HA -0.085 4.257 4.340 0.003 0.000 0.232 260 R C 1.552 177.628 176.300 -0.374 0.000 1.117 260 R CA 1.146 57.035 56.100 -0.351 0.000 0.981 260 R CB -0.822 29.364 30.300 -0.189 0.000 0.870 260 R HN 0.379 nan 8.270 nan 0.000 0.451 261 K N 0.726 120.843 120.400 -0.472 0.000 2.397 261 K HA 0.135 4.457 4.320 0.003 0.000 0.202 261 K C -0.206 176.178 176.600 -0.361 0.000 1.022 261 K CA -0.230 55.750 56.287 -0.512 0.000 1.141 261 K CB 0.308 32.274 32.500 -0.890 0.000 0.857 261 K HN 0.082 nan 8.250 nan 0.000 0.514 262 N N 0.439 118.970 118.700 -0.280 0.000 2.747 262 N HA -0.209 4.533 4.740 0.003 0.000 0.249 262 N C 0.220 175.848 175.510 0.197 0.000 1.107 262 N CA 0.850 53.860 53.050 -0.066 0.000 0.707 262 N CB -1.821 36.641 38.487 -0.041 0.000 1.054 262 N HN 0.345 nan 8.380 nan 0.000 0.555 263 F N 0.275 120.243 119.950 0.030 0.000 2.325 263 F HA 0.078 4.606 4.527 0.002 0.000 0.299 263 F C 1.670 177.529 175.800 0.099 0.000 1.090 263 F CA 0.305 58.344 58.000 0.066 0.000 1.392 263 F CB 0.161 39.212 39.000 0.086 0.000 1.053 263 F HN 0.161 nan 8.300 nan 0.000 0.521 264 I N -2.265 118.486 120.570 0.301 0.000 3.102 264 I HA 0.421 4.593 4.170 0.003 0.000 0.310 264 I C -1.296 174.993 176.117 0.287 0.000 1.246 264 I CA -1.304 60.154 61.300 0.263 0.000 0.979 264 I CB 2.007 40.177 38.000 0.283 0.000 1.267 264 I HN -0.160 nan 8.210 nan 0.000 0.451 265 N N 2.130 120.987 118.700 0.261 0.000 2.671 265 N HA 0.621 5.363 4.740 0.003 0.000 0.303 265 N C 0.643 176.321 175.510 0.281 0.000 1.277 265 N CA -0.216 53.020 53.050 0.311 0.000 0.933 265 N CB 1.105 39.704 38.487 0.186 0.000 1.190 265 N HN 0.790 nan 8.380 nan 0.000 0.600 266 A N -0.938 122.031 122.820 0.249 0.000 1.972 266 A HA -0.165 4.156 4.320 0.003 0.000 0.219 266 A C 1.858 179.419 177.584 -0.038 0.000 1.169 266 A CA 1.150 53.165 52.037 -0.037 0.000 0.635 266 A CB -0.758 18.245 19.000 0.005 0.000 0.810 266 A HN 0.660 nan 8.150 nan 0.000 0.446 267 Q N -0.257 119.562 119.800 0.032 0.000 2.119 267 Q HA -0.194 4.148 4.340 0.003 0.000 0.201 267 Q C 2.088 178.106 176.000 0.030 0.000 0.972 267 Q CA 1.755 57.572 55.803 0.024 0.000 0.847 267 Q CB -0.362 28.400 28.738 0.039 0.000 0.903 267 Q HN 0.857 nan 8.270 nan 0.000 0.433 268 Q N -0.243 119.591 119.800 0.058 0.000 2.123 268 Q HA -0.049 4.293 4.340 0.003 0.000 0.199 268 Q C 2.300 178.342 176.000 0.070 0.000 0.966 268 Q CA 0.971 56.820 55.803 0.077 0.000 0.845 268 Q CB 0.025 28.834 28.738 0.118 0.000 0.907 268 Q HN 0.110 nan 8.270 nan 0.000 0.439 269 V N 1.359 121.289 119.914 0.027 0.000 2.282 269 V HA -0.303 3.819 4.120 0.003 0.000 0.249 269 V C 2.147 178.231 176.094 -0.017 0.000 1.057 269 V CA 1.836 64.119 62.300 -0.027 0.000 1.032 269 V CB -0.511 31.165 31.823 -0.245 0.000 0.645 269 V HN 0.354 nan 8.190 nan 0.000 0.447 270 I N -0.267 120.280 120.570 -0.038 0.000 2.208 270 I HA -0.249 3.923 4.170 0.003 0.000 0.245 270 I C 2.571 178.694 176.117 0.011 0.000 1.097 270 I CA 1.659 62.947 61.300 -0.020 0.000 1.363 270 I CB -0.457 37.528 38.000 -0.026 0.000 1.051 270 I HN 0.412 nan 8.210 nan 0.000 0.413 271 E N 0.684 120.897 120.200 0.022 0.000 2.077 271 E HA -0.195 4.157 4.350 0.003 0.000 0.193 271 E C 2.337 178.962 176.600 0.042 0.000 0.989 271 E CA 1.157 57.575 56.400 0.029 0.000 0.800 271 E CB -0.168 29.550 29.700 0.031 0.000 0.746 271 E HN 0.509 nan 8.360 nan 0.000 0.452 272 L N 0.576 121.840 121.223 0.068 0.000 2.093 272 L HA -0.099 4.243 4.340 0.003 0.000 0.208 272 L C 2.515 179.435 176.870 0.085 0.000 1.085 272 L CA 0.824 55.724 54.840 0.101 0.000 0.755 272 L CB -0.398 41.771 42.059 0.184 0.000 0.904 272 L HN 0.099 nan 8.230 nan 0.000 0.435 273 A N 0.266 123.129 122.820 0.071 0.000 2.168 273 A HA -0.000 4.322 4.320 0.003 0.000 0.215 273 A C 2.326 179.937 177.584 0.045 0.000 1.152 273 A CA 1.157 53.235 52.037 0.069 0.000 0.716 273 A CB -0.903 18.130 19.000 0.055 0.000 0.794 273 A HN 0.430 nan 8.150 nan 0.000 0.465 274 G N 0.948 109.767 108.800 0.032 0.000 2.511 274 G HA2 -0.169 3.793 3.960 0.003 0.000 0.216 274 G HA3 -0.169 3.793 3.960 0.003 0.000 0.216 274 G C -0.310 174.598 174.900 0.014 0.000 1.218 274 G CA 1.259 46.371 45.100 0.020 0.000 0.788 274 G HN 0.514 nan 8.290 nan 0.000 0.560 275 P HA 0.067 nan 4.420 nan 0.000 0.228 275 P C 1.219 178.510 177.300 -0.014 0.000 1.151 275 P CA 0.680 63.777 63.100 -0.004 0.000 0.770 275 P CB -0.032 31.665 31.700 -0.006 0.000 0.786 276 L N -1.132 120.086 121.223 -0.007 0.000 2.700 276 L HA 0.150 4.492 4.340 0.003 0.000 0.234 276 L C 1.700 178.588 176.870 0.030 0.000 1.156 276 L CA 0.239 55.070 54.840 -0.015 0.000 0.946 276 L CB -0.468 41.567 42.059 -0.040 0.000 1.216 276 L HN -0.021 nan 8.230 nan 0.000 0.493 277 S N -1.389 114.326 115.700 0.026 0.000 2.562 277 S HA -0.029 4.443 4.470 0.003 0.000 0.221 277 S C 1.603 176.221 174.600 0.029 0.000 0.975 277 S CA 0.226 58.446 58.200 0.034 0.000 0.918 277 S CB -0.080 63.134 63.200 0.024 0.000 0.772 277 S HN 0.369 nan 8.310 nan 0.000 0.531 278 K N 1.388 121.800 120.400 0.020 0.000 2.459 278 K HA 0.126 4.448 4.320 0.003 0.000 0.193 278 K C 0.157 176.771 176.600 0.024 0.000 1.030 278 K CA 0.378 56.675 56.287 0.016 0.000 1.026 278 K CB 0.018 32.520 32.500 0.005 0.000 0.809 278 K HN 0.752 nan 8.250 nan 0.000 0.504 279 N N -1.839 116.884 118.700 0.039 0.000 2.831 279 N HA 0.099 4.841 4.740 0.003 0.000 0.276 279 N C -0.272 175.291 175.510 0.089 0.000 1.416 279 N CA -0.699 52.383 53.050 0.053 0.000 0.799 279 N CB 0.447 38.958 38.487 0.039 0.000 1.554 279 N HN -0.354 nan 8.380 nan 0.000 0.541 280 D N -1.191 119.265 120.400 0.093 0.000 2.310 280 D HA -0.097 4.545 4.640 0.003 0.000 0.212 280 D C 0.972 177.369 176.300 0.163 0.000 0.965 280 D CA 0.944 55.011 54.000 0.112 0.000 0.879 280 D CB -0.261 40.594 40.800 0.093 0.000 0.921 280 D HN 0.561 nan 8.370 nan 0.000 0.510 281 Y N 1.080 121.392 120.300 0.020 0.000 2.163 281 Y HA -0.140 4.412 4.550 0.003 0.000 0.288 281 Y C 2.456 178.400 175.900 0.074 0.000 1.136 281 Y CA 1.531 59.642 58.100 0.018 0.000 1.147 281 Y CB -0.093 38.350 38.460 -0.028 0.000 0.987 281 Y HN -0.006 nan 8.280 nan 0.000 0.509 282 G N -0.080 108.915 108.800 0.324 0.000 2.422 282 G HA2 -0.251 3.711 3.960 0.003 0.000 0.218 282 G HA3 -0.251 3.711 3.960 0.003 0.000 0.218 282 G C 1.540 176.535 174.900 0.159 0.000 1.146 282 G CA 0.953 46.177 45.100 0.207 0.000 0.769 282 G HN 0.318 nan 8.290 nan 0.000 0.547 283 K N -0.809 119.675 120.400 0.140 0.000 2.097 283 K HA -0.041 4.281 4.320 0.003 0.000 0.205 283 K C 2.119 178.776 176.600 0.096 0.000 1.050 283 K CA 0.993 57.336 56.287 0.094 0.000 0.938 283 K CB -0.354 32.193 32.500 0.079 0.000 0.718 283 K HN 0.411 nan 8.250 nan 0.000 0.442 284 Y N 1.487 121.796 120.300 0.015 0.000 2.207 284 Y HA -0.206 4.345 4.550 0.003 0.000 0.287 284 Y C 1.610 177.493 175.900 -0.027 0.000 1.156 284 Y CA 1.361 59.449 58.100 -0.021 0.000 1.182 284 Y CB -0.014 38.406 38.460 -0.067 0.000 0.979 284 Y HN -0.049 nan 8.280 nan 0.000 0.521 285 L N -0.603 120.728 121.223 0.179 0.000 2.141 285 L HA -0.214 4.128 4.340 0.003 0.000 0.209 285 L C 2.271 179.096 176.870 -0.074 0.000 1.094 285 L CA 0.943 55.827 54.840 0.072 0.000 0.763 285 L CB -0.518 41.627 42.059 0.143 0.000 0.908 285 L HN 0.319 nan 8.230 nan 0.000 0.437 286 L N -0.452 120.743 121.223 -0.047 0.000 2.023 286 L HA -0.171 4.171 4.340 0.003 0.000 0.205 286 L C 2.618 179.420 176.870 -0.112 0.000 1.073 286 L CA 1.213 56.009 54.840 -0.074 0.000 0.745 286 L CB -0.497 41.543 42.059 -0.031 0.000 0.900 286 L HN 0.134 nan 8.230 nan 0.000 0.435 287 K N -0.032 120.293 120.400 -0.126 0.000 2.059 287 K HA -0.294 4.028 4.320 0.003 0.000 0.212 287 K C 2.148 178.627 176.600 -0.202 0.000 1.050 287 K CA 2.181 58.372 56.287 -0.160 0.000 0.927 287 K CB -0.323 32.057 32.500 -0.199 0.000 0.714 287 K HN 0.272 nan 8.250 nan 0.000 0.447 288 M N 0.568 119.992 119.600 -0.294 0.000 2.149 288 M HA -0.138 4.344 4.480 0.003 0.000 0.261 288 M C 1.419 177.626 176.300 -0.155 0.000 1.064 288 M CA 1.530 56.677 55.300 -0.256 0.000 1.102 288 M CB 0.170 32.603 32.600 -0.279 0.000 1.369 288 M HN -0.039 nan 8.290 nan 0.000 0.408 289 V N 1.964 121.749 119.914 -0.215 0.000 3.499 289 V HA 0.070 4.192 4.120 0.003 0.000 0.308 289 V C 0.423 176.456 176.094 -0.103 0.000 1.319 289 V CA 0.242 62.392 62.300 -0.250 0.000 1.194 289 V CB -0.952 30.632 31.823 -0.398 0.000 1.072 289 V HN 0.486 nan 8.190 nan 0.000 0.426 290 K N 0.000 120.359 120.400 -0.068 0.000 2.780 290 K HA 0.000 4.322 4.320 0.003 0.000 0.191 290 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 290 K CB 0.000 32.474 32.500 -0.043 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543