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 1pvs_1_B DATA FIRST_RESID 1 DATA SEQUENCE MYTLNWQPPY DWSWMLGFLA ARAVSSVETV ADSYYARSLA VGEYRGVVTA DATA SEQUENCE IPDIARHTLH INLSAGLEPV AAECLAKMSR LFDLQCNPQI VNGALGRLGA DATA SEQUENCE ARPGLRLPGC VDAFEQGVRA ILGQLVSVAM AAKLTARVAQ LYGERLDDFP DATA SEQUENCE EYICFPTPQR LAAADPQALK ALGMPLKRAE ALIHLANAAL EGTLPMTIPG DATA SEQUENCE DVEQAMKTLQ TFPGIGRWTA NYFALRGWQA KDVFLPDDYL IKQRFPGMTP DATA SEQUENCE AQIRRYAERW KPWRSYALLH IWYTEGWQPD EA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.197 176.300 -0.172 0.000 1.140 1 M CA 0.000 55.245 55.300 -0.091 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 Y N 0.991 121.319 120.300 0.046 0.000 2.326 2 Y HA 0.829 5.378 4.550 -0.000 0.000 0.324 2 Y C 0.699 176.582 175.900 -0.028 0.000 1.291 2 Y CA -0.234 57.876 58.100 0.017 0.000 1.348 2 Y CB 1.283 39.753 38.460 0.016 0.000 1.294 2 Y HN 0.556 nan 8.280 nan 0.000 0.525 3 T N 2.809 117.403 114.554 0.066 0.000 2.886 3 T HA 0.666 5.016 4.350 -0.000 0.000 0.292 3 T C -0.927 173.743 174.700 -0.051 0.000 1.012 3 T CA -0.787 61.228 62.100 -0.142 0.000 0.982 3 T CB 0.998 69.695 68.868 -0.284 0.000 1.018 3 T HN 0.363 nan 8.240 nan 0.000 0.451 4 L N 2.552 123.745 121.223 -0.051 0.000 2.354 4 L HA 0.635 4.975 4.340 -0.000 0.000 0.264 4 L C -0.105 176.790 176.870 0.041 0.000 1.008 4 L CA -1.079 53.785 54.840 0.041 0.000 0.819 4 L CB 2.057 44.189 42.059 0.121 0.000 1.339 4 L HN 0.538 nan 8.230 nan 0.000 0.420 5 N N 0.858 119.606 118.700 0.080 0.000 2.430 5 N HA 0.469 5.208 4.740 -0.000 0.000 0.298 5 N C -1.716 173.956 175.510 0.270 0.000 1.130 5 N CA -0.366 52.731 53.050 0.079 0.000 0.894 5 N CB 2.522 41.035 38.487 0.042 0.000 1.209 5 N HN 0.564 nan 8.380 nan 0.000 0.503 6 W N 1.734 123.157 121.300 0.205 0.000 3.031 6 W HA 0.437 5.097 4.660 -0.000 0.000 0.337 6 W C -1.513 175.094 176.519 0.147 0.000 1.187 6 W CA -0.868 56.591 57.345 0.190 0.000 1.166 6 W CB 0.158 29.756 29.460 0.231 0.000 1.437 6 W HN 0.394 nan 8.180 nan 0.000 0.551 7 Q N 1.514 121.550 119.800 0.393 0.000 2.325 7 Q HA 0.562 4.902 4.340 -0.000 0.000 0.262 7 Q C -2.608 173.567 176.000 0.291 0.000 0.968 7 Q CA -2.005 53.873 55.803 0.126 0.000 0.877 7 Q CB 2.064 30.823 28.738 0.035 0.000 1.253 7 Q HN 0.141 nan 8.270 nan 0.000 0.448 8 P HA 0.059 nan 4.420 nan 0.000 0.268 8 P C -2.323 175.039 177.300 0.104 0.000 1.208 8 P CA -0.553 62.696 63.100 0.247 0.000 0.777 8 P CB 0.085 31.867 31.700 0.136 0.000 0.875 9 P HA 0.238 nan 4.420 nan 0.000 0.282 9 P C -1.697 175.687 177.300 0.140 0.000 1.259 9 P CA -0.178 63.008 63.100 0.145 0.000 0.826 9 P CB 0.782 32.516 31.700 0.055 0.000 1.064 10 Y N 0.422 120.737 120.300 0.025 0.000 2.332 10 Y HA 0.238 4.787 4.550 -0.000 0.000 0.325 10 Y C -0.868 174.898 175.900 -0.223 0.000 1.054 10 Y CA -0.998 56.947 58.100 -0.258 0.000 1.119 10 Y CB 1.273 39.349 38.460 -0.640 0.000 1.168 10 Y HN 0.247 nan 8.280 nan 0.000 0.439 11 D N 5.014 125.344 120.400 -0.116 0.000 2.453 11 D HA 0.043 4.682 4.640 -0.000 0.000 0.223 11 D C 0.169 176.534 176.300 0.108 0.000 1.183 11 D CA 0.071 54.085 54.000 0.025 0.000 0.933 11 D CB 0.271 41.017 40.800 -0.090 0.000 1.038 11 D HN 0.757 nan 8.370 nan 0.000 0.513 12 W N 1.814 123.251 121.300 0.228 0.000 2.476 12 W HA -0.106 4.554 4.660 -0.000 0.000 0.281 12 W C 2.667 179.252 176.519 0.109 0.000 1.230 12 W CA 0.372 57.795 57.345 0.130 0.000 1.287 12 W CB -0.144 29.276 29.460 -0.067 0.000 1.108 12 W HN 0.332 nan 8.180 nan 0.000 0.567 13 S N -0.316 115.572 115.700 0.314 0.000 2.359 13 S HA -0.294 4.176 4.470 -0.000 0.000 0.224 13 S C 1.577 176.288 174.600 0.187 0.000 1.035 13 S CA 1.815 60.145 58.200 0.217 0.000 1.018 13 S CB -0.741 62.570 63.200 0.184 0.000 0.876 13 S HN 0.438 nan 8.310 nan 0.000 0.448 14 W N 1.161 122.462 121.300 0.001 0.000 2.381 14 W HA -0.069 4.591 4.660 -0.000 0.000 0.301 14 W C 2.177 178.652 176.519 -0.073 0.000 1.205 14 W CA 1.689 58.983 57.345 -0.086 0.000 1.285 14 W CB -0.459 28.875 29.460 -0.211 0.000 1.133 14 W HN 0.397 nan 8.180 nan 0.000 0.521 15 M N 0.450 120.081 119.600 0.051 0.000 2.117 15 M HA -0.119 4.361 4.480 -0.000 0.000 0.262 15 M C 1.824 178.084 176.300 -0.067 0.000 1.065 15 M CA 1.950 57.163 55.300 -0.146 0.000 1.114 15 M CB -0.887 31.717 32.600 0.006 0.000 1.361 15 M HN 0.128 nan 8.290 nan 0.000 0.408 16 L N -0.979 120.295 121.223 0.085 0.000 2.217 16 L HA 0.027 4.367 4.340 -0.000 0.000 0.211 16 L C 2.413 179.300 176.870 0.028 0.000 1.107 16 L CA 0.928 55.842 54.840 0.124 0.000 0.783 16 L CB -1.312 40.850 42.059 0.171 0.000 0.919 16 L HN 0.525 nan 8.230 nan 0.000 0.442 17 G N -0.453 108.314 108.800 -0.054 0.000 2.421 17 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 17 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 17 G C 1.473 176.280 174.900 -0.155 0.000 1.143 17 G CA 0.198 45.246 45.100 -0.087 0.000 0.784 17 G HN 0.264 nan 8.290 nan 0.000 0.541 18 F N 1.194 120.852 119.950 -0.486 0.000 2.113 18 F HA 0.077 4.604 4.527 -0.000 0.000 0.297 18 F C 2.400 178.060 175.800 -0.234 0.000 1.103 18 F CA 1.167 58.871 58.000 -0.494 0.000 1.248 18 F CB -0.071 38.360 39.000 -0.948 0.000 0.999 18 F HN 0.028 nan 8.300 nan 0.000 0.475 19 L N -0.354 120.910 121.223 0.069 0.000 2.109 19 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 19 L C 2.771 179.679 176.870 0.063 0.000 1.086 19 L CA 0.918 55.812 54.840 0.090 0.000 0.760 19 L CB -1.267 40.851 42.059 0.099 0.000 0.910 19 L HN 0.205 nan 8.230 nan 0.000 0.437 20 A N 0.492 123.337 122.820 0.040 0.000 1.877 20 A HA -0.190 4.129 4.320 -0.000 0.000 0.216 20 A C 2.565 180.134 177.584 -0.026 0.000 1.186 20 A CA 1.837 53.890 52.037 0.027 0.000 0.620 20 A CB -0.753 18.253 19.000 0.010 0.000 0.822 20 A HN 0.381 nan 8.150 nan 0.000 0.443 21 A N -0.370 122.395 122.820 -0.091 0.000 1.933 21 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 21 A C 2.158 179.673 177.584 -0.116 0.000 1.175 21 A CA 1.548 53.514 52.037 -0.120 0.000 0.628 21 A CB -0.366 18.523 19.000 -0.186 0.000 0.814 21 A HN 0.560 nan 8.150 nan 0.000 0.444 22 R N -0.510 119.910 120.500 -0.134 0.000 2.317 22 R HA 0.340 4.680 4.340 -0.000 0.000 0.208 22 R C 0.615 176.925 176.300 0.017 0.000 0.914 22 R CA 0.267 56.320 56.100 -0.079 0.000 1.060 22 R CB -0.073 30.150 30.300 -0.128 0.000 1.015 22 R HN 0.416 nan 8.270 nan 0.000 0.498 23 A N 1.415 124.260 122.820 0.041 0.000 2.520 23 A HA 0.176 4.496 4.320 -0.000 0.000 0.245 23 A C 0.282 177.915 177.584 0.081 0.000 1.072 23 A CA -0.067 52.026 52.037 0.093 0.000 0.761 23 A CB 0.397 19.455 19.000 0.097 0.000 1.004 23 A HN 0.021 nan 8.150 nan 0.000 0.499 24 V N 3.780 123.763 119.914 0.115 0.000 2.406 24 V HA 0.146 4.266 4.120 -0.000 0.000 0.272 24 V C 0.746 176.895 176.094 0.091 0.000 1.043 24 V CA -0.308 62.059 62.300 0.111 0.000 0.915 24 V CB 1.042 32.968 31.823 0.172 0.000 0.988 24 V HN 0.934 nan 8.190 nan 0.000 0.466 25 S N 3.971 119.705 115.700 0.055 0.000 2.563 25 S HA 0.115 4.585 4.470 -0.000 0.000 0.294 25 S C 1.120 175.742 174.600 0.037 0.000 1.279 25 S CA 0.533 58.752 58.200 0.032 0.000 1.069 25 S CB 0.374 63.581 63.200 0.011 0.000 0.828 25 S HN 1.087 nan 8.310 nan 0.000 0.497 26 S N 0.445 116.157 115.700 0.019 0.000 2.765 26 S HA -0.150 4.320 4.470 -0.000 0.000 0.266 26 S C 0.827 175.512 174.600 0.141 0.000 1.302 26 S CA 0.929 59.138 58.200 0.016 0.000 1.274 26 S CB -1.300 61.909 63.200 0.015 0.000 1.559 26 S HN 0.561 nan 8.310 nan 0.000 0.658 27 V N 0.026 120.051 119.914 0.186 0.000 3.090 27 V HA 0.270 4.390 4.120 -0.000 0.000 0.237 27 V C 0.592 176.847 176.094 0.267 0.000 1.209 27 V CA 0.739 63.196 62.300 0.263 0.000 1.209 27 V CB 0.483 32.447 31.823 0.236 0.000 0.971 27 V HN 0.453 nan 8.190 nan 0.000 0.477 28 E N -0.227 120.087 120.200 0.190 0.000 2.312 28 E HA 0.627 4.977 4.350 -0.000 0.000 0.267 28 E C -1.246 175.399 176.600 0.076 0.000 0.894 28 E CA -0.423 56.028 56.400 0.085 0.000 0.773 28 E CB 2.266 32.010 29.700 0.072 0.000 1.241 28 E HN 0.107 nan 8.360 nan 0.000 0.432 29 T N 1.042 115.582 114.554 -0.022 0.000 2.890 29 T HA 0.385 4.734 4.350 -0.000 0.000 0.295 29 T C -0.877 173.755 174.700 -0.114 0.000 0.993 29 T CA -0.604 61.499 62.100 0.006 0.000 0.979 29 T CB 0.963 69.918 68.868 0.146 0.000 0.967 29 T HN 0.153 nan 8.240 nan 0.000 0.441 30 V N 2.387 122.259 119.914 -0.070 0.000 2.495 30 V HA 0.933 5.053 4.120 -0.000 0.000 0.298 30 V C 0.219 176.197 176.094 -0.194 0.000 1.031 30 V CA -0.628 61.640 62.300 -0.054 0.000 0.871 30 V CB 1.341 33.248 31.823 0.139 0.000 0.988 30 V HN 1.097 nan 8.190 nan 0.000 0.432 31 A N 2.746 125.336 122.820 -0.383 0.000 2.726 31 A HA 0.679 4.998 4.320 -0.000 0.000 0.248 31 A C 0.474 177.951 177.584 -0.178 0.000 1.249 31 A CA -0.231 51.594 52.037 -0.354 0.000 0.846 31 A CB 0.684 19.254 19.000 -0.716 0.000 1.391 31 A HN 0.671 nan 8.150 nan 0.000 0.497 32 D N -0.342 120.001 120.400 -0.095 0.000 2.194 32 D HA -0.015 4.625 4.640 -0.000 0.000 0.204 32 D C 1.759 178.062 176.300 0.006 0.000 0.964 32 D CA 2.091 56.085 54.000 -0.011 0.000 0.846 32 D CB 0.162 40.974 40.800 0.019 0.000 0.962 32 D HN 0.449 nan 8.370 nan 0.000 0.490 33 S N -1.612 114.094 115.700 0.009 0.000 2.603 33 S HA 0.200 4.669 4.470 -0.000 0.000 0.232 33 S C -0.007 174.654 174.600 0.102 0.000 1.016 33 S CA -0.729 57.500 58.200 0.049 0.000 0.976 33 S CB -0.065 63.190 63.200 0.092 0.000 0.921 33 S HN 0.369 nan 8.310 nan 0.000 0.516 34 Y N -1.596 118.709 120.300 0.009 0.000 2.689 34 Y HA 0.766 5.316 4.550 -0.000 0.000 0.333 34 Y C -1.706 174.291 175.900 0.161 0.000 1.208 34 Y CA -2.148 55.969 58.100 0.028 0.000 1.055 34 Y CB 0.593 39.056 38.460 0.006 0.000 1.304 34 Y HN 0.046 nan 8.280 nan 0.000 0.455 35 Y N 1.451 121.877 120.300 0.209 0.000 2.457 35 Y HA 0.887 5.437 4.550 -0.000 0.000 0.343 35 Y C -1.378 174.714 175.900 0.320 0.000 0.994 35 Y CA -0.688 57.538 58.100 0.211 0.000 1.031 35 Y CB 1.962 40.629 38.460 0.346 0.000 1.246 35 Y HN 1.158 nan 8.280 nan 0.000 0.449 36 A N 5.643 128.209 122.820 -0.424 0.000 2.594 36 A HA 0.962 5.281 4.320 -0.000 0.000 0.295 36 A C -1.573 175.720 177.584 -0.484 0.000 1.071 36 A CA -0.855 51.019 52.037 -0.271 0.000 0.685 36 A CB 1.973 20.983 19.000 0.016 0.000 1.285 36 A HN 0.984 nan 8.150 nan 0.000 0.405 37 R N -0.482 119.785 120.500 -0.388 0.000 2.709 37 R HA 0.634 4.974 4.340 -0.000 0.000 0.270 37 R C -0.413 175.645 176.300 -0.403 0.000 1.038 37 R CA -0.084 55.815 56.100 -0.335 0.000 0.872 37 R CB 0.609 30.816 30.300 -0.155 0.000 1.259 37 R HN 1.236 nan 8.270 nan 0.000 0.473 38 S N 1.014 116.511 115.700 -0.337 0.000 2.589 38 S HA 0.536 5.006 4.470 -0.000 0.000 0.265 38 S C -0.092 174.481 174.600 -0.044 0.000 1.342 38 S CA -0.489 57.587 58.200 -0.206 0.000 1.005 38 S CB 0.896 64.103 63.200 0.013 0.000 0.909 38 S HN 0.637 nan 8.310 nan 0.000 0.555 39 L N 0.135 121.361 121.223 0.005 0.000 2.592 39 L HA 0.698 5.038 4.340 -0.000 0.000 0.258 39 L C -1.268 175.654 176.870 0.086 0.000 0.926 39 L CA -0.283 54.589 54.840 0.053 0.000 0.885 39 L CB 1.469 43.546 42.059 0.031 0.000 1.380 39 L HN 1.138 nan 8.230 nan 0.000 0.415 40 A N 4.220 127.106 122.820 0.111 0.000 2.357 40 A HA 0.777 5.097 4.320 -0.000 0.000 0.295 40 A C -1.540 176.119 177.584 0.125 0.000 1.121 40 A CA -0.490 51.622 52.037 0.125 0.000 0.742 40 A CB 1.544 20.621 19.000 0.128 0.000 1.181 40 A HN 0.555 nan 8.150 nan 0.000 0.454 41 V N 3.697 123.701 119.914 0.150 0.000 2.293 41 V HA 0.611 4.731 4.120 -0.000 0.000 0.275 41 V C 1.174 177.379 176.094 0.186 0.000 1.021 41 V CA 0.776 63.168 62.300 0.153 0.000 0.815 41 V CB -0.083 31.826 31.823 0.143 0.000 1.025 41 V HN 1.971 nan 8.190 nan 0.000 0.448 42 G N 5.024 113.893 108.800 0.114 0.000 2.596 42 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.304 42 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.304 42 G C 0.573 175.479 174.900 0.010 0.000 1.189 42 G CA 0.472 45.610 45.100 0.064 0.000 0.986 42 G HN 0.566 nan 8.290 nan 0.000 0.548 43 E N 0.614 120.745 120.200 -0.114 0.000 2.463 43 E HA 0.219 4.569 4.350 -0.000 0.000 0.193 43 E C -0.215 176.238 176.600 -0.245 0.000 1.041 43 E CA 0.098 56.383 56.400 -0.191 0.000 0.879 43 E CB 0.198 29.735 29.700 -0.270 0.000 0.997 43 E HN 0.437 nan 8.360 nan 0.000 0.478 44 Y N 0.895 121.220 120.300 0.041 0.000 2.350 44 Y HA 0.328 4.878 4.550 -0.000 0.000 0.340 44 Y C 0.725 176.657 175.900 0.052 0.000 1.006 44 Y CA -0.243 57.883 58.100 0.044 0.000 1.166 44 Y CB 0.825 39.308 38.460 0.037 0.000 1.168 44 Y HN -0.295 nan 8.280 nan 0.000 0.502 45 R N 1.497 122.120 120.500 0.204 0.000 2.854 45 R HA 0.866 5.206 4.340 -0.000 0.000 0.271 45 R C -0.229 176.164 176.300 0.155 0.000 0.994 45 R CA -0.952 55.240 56.100 0.153 0.000 0.945 45 R CB 2.470 32.845 30.300 0.124 0.000 1.194 45 R HN 0.863 nan 8.270 nan 0.000 0.476 46 G N -0.005 108.868 108.800 0.121 0.000 2.360 46 G HA2 0.273 4.233 3.960 -0.000 0.000 0.276 46 G HA3 0.273 4.233 3.960 -0.000 0.000 0.276 46 G C -1.895 172.979 174.900 -0.044 0.000 1.256 46 G CA -0.634 44.535 45.100 0.115 0.000 0.890 46 G HN 0.343 nan 8.290 nan 0.000 0.486 47 V N 0.073 119.891 119.914 -0.159 0.000 2.604 47 V HA 0.682 4.802 4.120 -0.000 0.000 0.305 47 V C -0.237 175.729 176.094 -0.214 0.000 1.043 47 V CA -0.697 61.385 62.300 -0.363 0.000 0.888 47 V CB 1.559 32.958 31.823 -0.707 0.000 0.995 47 V HN 0.718 nan 8.190 nan 0.000 0.429 48 V N 3.345 123.157 119.914 -0.169 0.000 2.417 48 V HA 0.527 4.647 4.120 -0.000 0.000 0.291 48 V C 0.113 176.198 176.094 -0.015 0.000 1.024 48 V CA -0.266 62.008 62.300 -0.044 0.000 0.861 48 V CB 1.998 33.838 31.823 0.028 0.000 0.985 48 V HN 0.956 nan 8.190 nan 0.000 0.436 49 T N 4.234 118.805 114.554 0.028 0.000 2.779 49 T HA 0.714 5.064 4.350 -0.000 0.000 0.280 49 T C -0.092 174.702 174.700 0.157 0.000 0.987 49 T CA -0.319 61.827 62.100 0.076 0.000 0.966 49 T CB 1.588 70.447 68.868 -0.014 0.000 0.933 49 T HN 0.887 nan 8.240 nan 0.000 0.442 50 A N 3.895 126.867 122.820 0.253 0.000 2.287 50 A HA 0.806 5.126 4.320 -0.000 0.000 0.317 50 A C -0.513 177.123 177.584 0.087 0.000 1.220 50 A CA -0.697 51.462 52.037 0.202 0.000 0.835 50 A CB 0.252 19.451 19.000 0.331 0.000 1.180 50 A HN 0.874 nan 8.150 nan 0.000 0.500 51 I N 4.931 125.501 120.570 0.001 0.000 2.439 51 I HA 0.336 4.505 4.170 -0.000 0.000 0.283 51 I C -2.413 173.601 176.117 -0.171 0.000 1.023 51 I CA -2.069 59.194 61.300 -0.062 0.000 1.100 51 I CB 2.616 40.613 38.000 -0.005 0.000 1.238 51 I HN 0.443 nan 8.210 nan 0.000 0.445 52 P HA 0.119 nan 4.420 nan 0.000 0.284 52 P C -1.096 176.093 177.300 -0.184 0.000 1.253 52 P CA -0.187 62.591 63.100 -0.537 0.000 0.800 52 P CB 1.686 32.346 31.700 -1.734 0.000 0.961 53 D N 4.287 124.694 120.400 0.012 0.000 2.460 53 D HA 0.094 4.733 4.640 -0.000 0.000 0.268 53 D C 1.430 177.732 176.300 0.004 0.000 1.153 53 D CA -0.559 53.437 54.000 -0.007 0.000 0.929 53 D CB 0.374 41.188 40.800 0.023 0.000 1.015 53 D HN -0.017 nan 8.370 nan 0.000 0.502 54 I N 2.237 122.867 120.570 0.101 0.000 2.113 54 I HA -0.317 3.853 4.170 -0.000 0.000 0.242 54 I C 2.486 178.675 176.117 0.120 0.000 1.064 54 I CA 1.257 62.699 61.300 0.237 0.000 1.320 54 I CB -1.672 36.452 38.000 0.206 0.000 1.028 54 I HN 0.363 nan 8.210 nan 0.000 0.406 55 A N 0.481 123.326 122.820 0.042 0.000 2.024 55 A HA -0.180 4.139 4.320 -0.000 0.000 0.220 55 A C 2.290 179.837 177.584 -0.061 0.000 1.164 55 A CA 1.535 53.580 52.037 0.014 0.000 0.643 55 A CB -0.533 18.466 19.000 -0.002 0.000 0.806 55 A HN 0.489 nan 8.150 nan 0.000 0.451 56 R N -0.876 119.509 120.500 -0.192 0.000 2.468 56 R HA 0.088 4.428 4.340 -0.000 0.000 0.280 56 R C -0.124 175.594 176.300 -0.971 0.000 0.963 56 R CA 0.370 56.206 56.100 -0.439 0.000 1.083 56 R CB -0.049 30.052 30.300 -0.331 0.000 1.200 56 R HN 0.851 nan 8.270 nan 0.000 0.541 57 H N -0.530 118.157 119.070 -0.639 0.000 2.529 57 H HA -0.177 4.379 4.556 -0.000 0.000 0.319 57 H C -1.174 173.066 175.328 -1.813 0.000 1.072 57 H CA 1.119 56.189 56.048 -1.631 0.000 1.126 57 H CB -2.574 26.495 29.762 -1.155 0.000 1.474 57 H HN 0.227 nan 8.280 nan 0.000 0.406 58 T N -1.368 112.451 114.554 -1.224 0.000 2.848 58 T HA 0.544 4.894 4.350 -0.000 0.000 0.285 58 T C -0.105 174.462 174.700 -0.222 0.000 0.995 58 T CA -1.198 60.529 62.100 -0.622 0.000 0.970 58 T CB 2.687 71.267 68.868 -0.480 0.000 0.976 58 T HN 0.246 nan 8.240 nan 0.000 0.441 59 L N 3.246 124.499 121.223 0.050 0.000 2.264 59 L HA 0.524 4.864 4.340 -0.000 0.000 0.289 59 L C -0.878 175.930 176.870 -0.102 0.000 1.044 59 L CA -0.329 54.576 54.840 0.110 0.000 0.807 59 L CB 0.236 42.434 42.059 0.232 0.000 1.192 59 L HN 0.788 nan 8.230 nan 0.000 0.425 60 H N 5.002 124.068 119.070 -0.007 0.000 2.517 60 H HA 0.562 5.118 4.556 -0.000 0.000 0.317 60 H C -0.667 174.689 175.328 0.046 0.000 1.080 60 H CA -0.006 56.050 56.048 0.013 0.000 1.301 60 H CB 1.136 30.881 29.762 -0.028 0.000 1.425 60 H HN 0.552 nan 8.280 nan 0.000 0.471 61 I N 2.756 123.439 120.570 0.187 0.000 2.441 61 I HA 0.212 4.382 4.170 -0.000 0.000 0.295 61 I C -0.233 176.008 176.117 0.207 0.000 0.994 61 I CA -0.385 61.028 61.300 0.188 0.000 1.144 61 I CB 1.480 39.590 38.000 0.184 0.000 1.314 61 I HN 0.598 nan 8.210 nan 0.000 0.445 62 N N 5.921 124.708 118.700 0.145 0.000 2.284 62 N HA 0.715 5.455 4.740 -0.000 0.000 0.300 62 N C -1.736 173.830 175.510 0.093 0.000 1.047 62 N CA -0.458 52.661 53.050 0.116 0.000 0.821 62 N CB 1.351 39.863 38.487 0.042 0.000 1.337 62 N HN 0.419 nan 8.380 nan 0.000 0.482 63 L N 1.438 122.732 121.223 0.119 0.000 2.354 63 L HA 0.579 4.918 4.340 -0.000 0.000 0.269 63 L C 0.420 177.337 176.870 0.079 0.000 1.005 63 L CA -1.109 53.778 54.840 0.079 0.000 0.819 63 L CB 1.880 43.997 42.059 0.096 0.000 1.311 63 L HN 0.638 nan 8.230 nan 0.000 0.423 64 S N 1.006 116.744 115.700 0.064 0.000 2.608 64 S HA 0.342 4.812 4.470 -0.000 0.000 0.261 64 S C 1.249 175.942 174.600 0.156 0.000 1.314 64 S CA 0.008 58.300 58.200 0.154 0.000 0.992 64 S CB 1.480 64.837 63.200 0.263 0.000 0.935 64 S HN 0.745 nan 8.310 nan 0.000 0.564 65 A N 1.807 124.731 122.820 0.173 0.000 1.927 65 A HA 0.020 4.340 4.320 -0.000 0.000 0.220 65 A C 2.223 179.882 177.584 0.124 0.000 1.185 65 A CA 1.993 54.106 52.037 0.127 0.000 0.639 65 A CB -1.938 17.126 19.000 0.106 0.000 0.820 65 A HN 1.315 nan 8.150 nan 0.000 0.451 66 G N -1.084 107.809 108.800 0.154 0.000 2.535 66 G HA2 0.016 3.976 3.960 -0.000 0.000 0.218 66 G HA3 0.016 3.976 3.960 -0.000 0.000 0.218 66 G C 1.241 176.245 174.900 0.174 0.000 1.122 66 G CA 0.964 46.170 45.100 0.176 0.000 0.769 66 G HN 0.478 nan 8.290 nan 0.000 0.549 67 L N -0.547 120.735 121.223 0.098 0.000 2.638 67 L HA 0.224 4.564 4.340 -0.000 0.000 0.232 67 L C 2.155 178.986 176.870 -0.065 0.000 1.099 67 L CA -0.132 54.722 54.840 0.023 0.000 0.883 67 L CB 0.133 42.213 42.059 0.034 0.000 1.136 67 L HN -0.004 nan 8.230 nan 0.000 0.492 68 E N 1.013 121.203 120.200 -0.016 0.000 2.130 68 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 68 E C -0.426 176.108 176.600 -0.110 0.000 0.998 68 E CA 1.463 57.857 56.400 -0.011 0.000 0.806 68 E CB -1.271 28.462 29.700 0.054 0.000 0.738 68 E HN 0.394 nan 8.360 nan 0.000 0.459 69 P HA -0.113 nan 4.420 nan 0.000 0.219 69 P C 1.023 178.091 177.300 -0.386 0.000 1.146 69 P CA 1.181 64.068 63.100 -0.354 0.000 0.808 69 P CB 0.084 31.391 31.700 -0.656 0.000 0.779 70 V N -5.746 113.925 119.914 -0.405 0.000 2.915 70 V HA 0.578 4.698 4.120 -0.000 0.000 0.364 70 V C 1.572 177.556 176.094 -0.183 0.000 1.354 70 V CA 0.006 62.148 62.300 -0.263 0.000 1.213 70 V CB -0.584 31.097 31.823 -0.238 0.000 1.268 70 V HN -0.066 nan 8.190 nan 0.000 0.557 71 A N 1.704 124.405 122.820 -0.198 0.000 1.884 71 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 71 A C 2.486 179.878 177.584 -0.320 0.000 1.197 71 A CA 2.872 54.731 52.037 -0.295 0.000 0.637 71 A CB -0.908 17.846 19.000 -0.411 0.000 0.827 71 A HN 1.216 nan 8.150 nan 0.000 0.450 72 A N -0.701 121.975 122.820 -0.241 0.000 1.917 72 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 72 A C 2.000 179.519 177.584 -0.108 0.000 1.182 72 A CA 2.405 54.342 52.037 -0.167 0.000 0.633 72 A CB -0.521 18.423 19.000 -0.094 0.000 0.819 72 A HN 0.555 nan 8.150 nan 0.000 0.448 73 E N -0.403 119.745 120.200 -0.085 0.000 2.150 73 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 73 E C 1.865 178.440 176.600 -0.041 0.000 0.985 73 E CA 1.391 57.764 56.400 -0.044 0.000 0.814 73 E CB -0.790 28.895 29.700 -0.024 0.000 0.752 73 E HN 0.578 nan 8.360 nan 0.000 0.466 74 C N 0.085 119.343 119.300 -0.070 0.000 2.429 74 C HA -0.032 4.428 4.460 -0.000 0.000 0.277 74 C C 2.584 177.552 174.990 -0.037 0.000 1.262 74 C CA 0.555 59.544 59.018 -0.047 0.000 1.733 74 C CB -1.117 26.580 27.740 -0.071 0.000 2.010 74 C HN 0.442 nan 8.230 nan 0.000 0.483 75 L N 1.129 122.298 121.223 -0.090 0.000 2.046 75 L HA -0.142 4.197 4.340 -0.000 0.000 0.208 75 L C 2.912 179.789 176.870 0.011 0.000 1.077 75 L CA 1.635 56.447 54.840 -0.047 0.000 0.747 75 L CB -0.962 41.030 42.059 -0.111 0.000 0.896 75 L HN 0.332 nan 8.230 nan 0.000 0.432 76 A N 0.504 123.320 122.820 -0.007 0.000 1.877 76 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 76 A C 2.340 179.936 177.584 0.019 0.000 1.186 76 A CA 1.728 53.772 52.037 0.012 0.000 0.620 76 A CB -0.371 18.630 19.000 0.001 0.000 0.822 76 A HN 0.323 nan 8.150 nan 0.000 0.443 77 K N -0.943 119.463 120.400 0.011 0.000 2.103 77 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 77 K C 2.042 178.640 176.600 -0.003 0.000 1.048 77 K CA 1.504 57.791 56.287 0.001 0.000 0.930 77 K CB -0.254 32.249 32.500 0.005 0.000 0.716 77 K HN 0.375 nan 8.250 nan 0.000 0.444 78 M N 0.748 120.381 119.600 0.055 0.000 2.175 78 M HA -0.116 4.364 4.480 -0.000 0.000 0.264 78 M C 2.438 178.844 176.300 0.177 0.000 1.063 78 M CA 1.652 57.033 55.300 0.134 0.000 1.119 78 M CB -1.008 31.748 32.600 0.261 0.000 1.377 78 M HN 0.169 nan 8.290 nan 0.000 0.415 79 S N 0.151 115.938 115.700 0.145 0.000 2.402 79 S HA -0.089 4.381 4.470 -0.000 0.000 0.229 79 S C 1.988 176.641 174.600 0.087 0.000 1.021 79 S CA 0.767 59.061 58.200 0.157 0.000 0.974 79 S CB -0.421 62.849 63.200 0.118 0.000 0.800 79 S HN 0.479 nan 8.310 nan 0.000 0.484 80 R N 0.089 120.597 120.500 0.013 0.000 2.161 80 R HA 0.233 4.572 4.340 -0.000 0.000 0.213 80 R C 2.262 178.487 176.300 -0.126 0.000 1.055 80 R CA 0.842 56.919 56.100 -0.039 0.000 0.996 80 R CB -0.465 29.809 30.300 -0.043 0.000 0.901 80 R HN 0.417 nan 8.270 nan 0.000 0.456 81 L N -0.243 120.850 121.223 -0.217 0.000 2.109 81 L HA -0.007 4.333 4.340 -0.000 0.000 0.207 81 L C 1.064 177.591 176.870 -0.572 0.000 1.086 81 L CA 1.786 56.344 54.840 -0.471 0.000 0.760 81 L CB -0.040 41.592 42.059 -0.711 0.000 0.910 81 L HN -0.040 nan 8.230 nan 0.000 0.437 82 F N -0.436 119.486 119.950 -0.047 0.000 2.695 82 F HA 0.259 4.786 4.527 -0.000 0.000 0.303 82 F C 0.730 176.519 175.800 -0.017 0.000 1.091 82 F CA -0.311 57.663 58.000 -0.044 0.000 1.300 82 F CB -0.490 38.530 39.000 0.034 0.000 1.071 82 F HN 0.083 nan 8.300 nan 0.000 0.578 83 D N 0.853 121.310 120.400 0.095 0.000 2.699 83 D HA -0.213 4.426 4.640 -0.000 0.000 0.239 83 D C 0.965 177.352 176.300 0.145 0.000 1.136 83 D CA 0.316 54.354 54.000 0.062 0.000 0.668 83 D CB -1.087 39.697 40.800 -0.028 0.000 1.060 83 D HN 0.328 nan 8.370 nan 0.000 0.429 84 L N -0.224 121.130 121.223 0.218 0.000 2.353 84 L HA -0.205 4.134 4.340 -0.000 0.000 0.220 84 L C 2.550 179.546 176.870 0.210 0.000 1.133 84 L CA 1.561 56.568 54.840 0.278 0.000 0.798 84 L CB -0.413 41.821 42.059 0.290 0.000 0.922 84 L HN 0.370 nan 8.230 nan 0.000 0.445 85 Q N -0.492 119.389 119.800 0.135 0.000 2.311 85 Q HA -0.063 4.277 4.340 -0.000 0.000 0.203 85 Q C 1.235 177.268 176.000 0.055 0.000 0.954 85 Q CA 0.380 56.239 55.803 0.095 0.000 0.885 85 Q CB -1.036 27.747 28.738 0.076 0.000 0.963 85 Q HN 0.356 nan 8.270 nan 0.000 0.471 86 C N 2.572 121.893 119.300 0.035 0.000 2.563 86 C HA 0.115 4.575 4.460 -0.000 0.000 0.411 86 C C 0.175 175.103 174.990 -0.104 0.000 1.386 86 C CA -0.136 58.841 59.018 -0.069 0.000 1.703 86 C CB -0.864 26.807 27.740 -0.116 0.000 2.596 86 C HN 0.611 nan 8.230 nan 0.000 0.605 87 N N 7.178 125.758 118.700 -0.200 0.000 2.699 87 N HA 0.276 5.016 4.740 -0.000 0.000 0.232 87 N C -1.203 174.132 175.510 -0.291 0.000 1.027 87 N CA -1.800 51.140 53.050 -0.182 0.000 0.920 87 N CB 1.335 39.731 38.487 -0.152 0.000 1.148 87 N HN 0.552 nan 8.380 nan 0.000 0.509 88 P HA -0.183 nan 4.420 nan 0.000 0.218 88 P C 0.761 177.908 177.300 -0.255 0.000 1.146 88 P CA 1.240 64.162 63.100 -0.297 0.000 0.813 88 P CB 0.712 32.289 31.700 -0.205 0.000 0.778 89 Q N 0.081 119.771 119.800 -0.184 0.000 2.002 89 Q HA -0.113 4.226 4.340 -0.000 0.000 0.204 89 Q C 2.468 178.367 176.000 -0.169 0.000 0.988 89 Q CA 1.524 57.241 55.803 -0.142 0.000 0.843 89 Q CB -1.117 27.562 28.738 -0.098 0.000 0.908 89 Q HN 0.296 nan 8.270 nan 0.000 0.420 90 I N -0.492 119.959 120.570 -0.198 0.000 2.179 90 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 90 I C 2.051 177.977 176.117 -0.318 0.000 1.088 90 I CA 0.894 62.076 61.300 -0.197 0.000 1.357 90 I CB -0.456 37.435 38.000 -0.181 0.000 1.051 90 I HN 0.044 nan 8.210 nan 0.000 0.409 91 V N 1.447 121.023 119.914 -0.563 0.000 2.287 91 V HA -0.280 3.839 4.120 -0.000 0.000 0.248 91 V C 2.155 177.993 176.094 -0.426 0.000 1.053 91 V CA 2.058 63.905 62.300 -0.755 0.000 1.027 91 V CB -0.836 30.350 31.823 -1.061 0.000 0.646 91 V HN 0.465 nan 8.190 nan 0.000 0.447 92 N N 0.776 119.276 118.700 -0.333 0.000 2.270 92 N HA -0.084 4.656 4.740 -0.000 0.000 0.181 92 N C 1.891 177.317 175.510 -0.140 0.000 1.016 92 N CA 1.447 54.359 53.050 -0.230 0.000 0.870 92 N CB -0.596 37.777 38.487 -0.191 0.000 0.979 92 N HN 0.533 nan 8.380 nan 0.000 0.431 93 G N 0.538 109.268 108.800 -0.118 0.000 2.432 93 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.219 93 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.219 93 G C 1.579 176.472 174.900 -0.011 0.000 1.135 93 G CA 1.013 46.081 45.100 -0.054 0.000 0.767 93 G HN 0.442 nan 8.290 nan 0.000 0.550 94 A N 0.048 122.870 122.820 0.004 0.000 1.975 94 A HA 0.351 4.671 4.320 -0.000 0.000 0.215 94 A C 2.321 179.975 177.584 0.116 0.000 1.170 94 A CA 0.558 52.659 52.037 0.107 0.000 0.656 94 A CB -0.161 19.000 19.000 0.269 0.000 0.821 94 A HN 0.321 nan 8.150 nan 0.000 0.449 95 L N -1.293 119.947 121.223 0.029 0.000 2.179 95 L HA 0.162 4.502 4.340 -0.000 0.000 0.208 95 L C 1.926 178.810 176.870 0.023 0.000 1.096 95 L CA 0.569 55.414 54.840 0.009 0.000 0.779 95 L CB -0.815 41.121 42.059 -0.205 0.000 0.922 95 L HN 0.620 nan 8.230 nan 0.000 0.443 96 G N 0.307 109.100 108.800 -0.012 0.000 2.556 96 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.283 96 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.283 96 G C 0.872 175.769 174.900 -0.004 0.000 1.177 96 G CA 0.315 45.420 45.100 0.008 0.000 0.978 96 G HN 0.117 nan 8.290 nan 0.000 0.554 97 R N -0.436 120.091 120.500 0.045 0.000 2.134 97 R HA -0.158 4.182 4.340 -0.000 0.000 0.248 97 R C 2.669 178.995 176.300 0.043 0.000 1.143 97 R CA 2.043 58.178 56.100 0.058 0.000 0.957 97 R CB -1.400 28.963 30.300 0.105 0.000 0.867 97 R HN 0.688 nan 8.270 nan 0.000 0.441 98 L N 0.724 121.975 121.223 0.046 0.000 2.349 98 L HA -0.057 4.283 4.340 -0.000 0.000 0.220 98 L C 1.873 178.575 176.870 -0.280 0.000 1.130 98 L CA 2.034 56.844 54.840 -0.050 0.000 0.791 98 L CB -0.575 41.397 42.059 -0.144 0.000 0.918 98 L HN 0.289 nan 8.230 nan 0.000 0.444 99 G N -2.365 106.260 108.800 -0.292 0.000 2.796 99 G HA2 0.091 4.051 3.960 -0.000 0.000 0.210 99 G HA3 0.091 4.051 3.960 -0.000 0.000 0.210 99 G C 1.546 176.376 174.900 -0.116 0.000 1.146 99 G CA 0.370 45.234 45.100 -0.393 0.000 0.779 99 G HN 0.500 nan 8.290 nan 0.000 0.535 100 A N 1.405 124.192 122.820 -0.056 0.000 1.978 100 A HA 0.199 4.519 4.320 -0.000 0.000 0.220 100 A C 2.716 180.310 177.584 0.016 0.000 1.170 100 A CA 2.174 54.205 52.037 -0.011 0.000 0.636 100 A CB -0.642 18.363 19.000 0.009 0.000 0.810 100 A HN 0.672 nan 8.150 nan 0.000 0.448 101 A N -0.066 122.783 122.820 0.048 0.000 1.842 101 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 101 A C 1.449 179.047 177.584 0.023 0.000 1.206 101 A CA 1.533 53.607 52.037 0.063 0.000 0.630 101 A CB -0.227 18.838 19.000 0.108 0.000 0.839 101 A HN 0.495 nan 8.150 nan 0.000 0.447 102 R N -0.420 120.087 120.500 0.011 0.000 2.443 102 R HA 0.274 4.614 4.340 -0.000 0.000 0.287 102 R C -2.355 173.892 176.300 -0.088 0.000 1.425 102 R CA -1.459 54.569 56.100 -0.120 0.000 1.300 102 R CB 1.442 31.532 30.300 -0.350 0.000 1.129 102 R HN 0.364 nan 8.270 nan 0.000 0.577 103 P HA -0.101 nan 4.420 nan 0.000 0.223 103 P C 0.864 178.063 177.300 -0.168 0.000 1.151 103 P CA 1.007 64.058 63.100 -0.082 0.000 0.787 103 P CB 0.445 32.102 31.700 -0.072 0.000 0.788 104 G N -0.097 108.583 108.800 -0.201 0.000 2.985 104 G HA2 0.059 4.019 3.960 -0.000 0.000 0.209 104 G HA3 0.059 4.019 3.960 -0.000 0.000 0.209 104 G C 0.453 175.057 174.900 -0.493 0.000 1.165 104 G CA -0.326 44.611 45.100 -0.271 0.000 0.776 104 G HN 0.265 nan 8.290 nan 0.000 0.541 105 L N 1.429 122.301 121.223 -0.585 0.000 2.455 105 L HA 0.340 4.680 4.340 -0.000 0.000 0.272 105 L C 0.066 176.518 176.870 -0.696 0.000 1.174 105 L CA -0.389 53.892 54.840 -0.931 0.000 0.869 105 L CB 0.512 41.788 42.059 -1.305 0.000 1.130 105 L HN 0.010 nan 8.230 nan 0.000 0.474 106 R N 3.833 123.939 120.500 -0.658 0.000 2.923 106 R HA 0.499 4.838 4.340 -0.000 0.000 0.252 106 R C -1.238 174.939 176.300 -0.205 0.000 1.130 106 R CA -1.068 54.790 56.100 -0.402 0.000 1.043 106 R CB 1.302 31.184 30.300 -0.697 0.000 1.205 106 R HN 0.547 nan 8.270 nan 0.000 0.495 107 L N 3.131 124.253 121.223 -0.168 0.000 2.255 107 L HA 0.411 4.751 4.340 -0.000 0.000 0.289 107 L C -2.318 174.388 176.870 -0.272 0.000 1.046 107 L CA -1.552 53.117 54.840 -0.285 0.000 0.816 107 L CB 1.117 42.907 42.059 -0.448 0.000 1.197 107 L HN 0.276 nan 8.230 nan 0.000 0.427 108 P HA 0.254 nan 4.420 nan 0.000 0.276 108 P C -0.083 177.031 177.300 -0.310 0.000 1.253 108 P CA -0.063 62.801 63.100 -0.393 0.000 0.766 108 P CB 1.216 32.510 31.700 -0.677 0.000 0.845 109 G N 2.409 111.034 108.800 -0.293 0.000 3.411 109 G HA2 0.500 4.460 3.960 -0.000 0.000 0.186 109 G HA3 0.500 4.460 3.960 -0.000 0.000 0.186 109 G C -0.369 174.377 174.900 -0.257 0.000 1.766 109 G CA 0.125 45.067 45.100 -0.262 0.000 0.971 109 G HN 0.689 nan 8.290 nan 0.000 0.590 110 C N -2.662 116.498 119.300 -0.233 0.000 3.275 110 C HA 0.568 5.028 4.460 -0.000 0.000 0.340 110 C C 1.024 175.921 174.990 -0.156 0.000 1.366 110 C CA 0.005 58.902 59.018 -0.201 0.000 1.227 110 C CB 0.943 28.567 27.740 -0.193 0.000 1.512 110 C HN 1.202 nan 8.230 nan 0.000 0.461 111 V N -2.081 117.761 119.914 -0.119 0.000 3.471 111 V HA 0.367 4.487 4.120 -0.000 0.000 0.258 111 V C 0.137 176.212 176.094 -0.032 0.000 1.192 111 V CA 1.772 64.035 62.300 -0.063 0.000 1.116 111 V CB -0.295 31.515 31.823 -0.021 0.000 0.792 111 V HN 1.048 nan 8.190 nan 0.000 0.459 112 D N -0.711 119.657 120.400 -0.053 0.000 2.764 112 D HA 0.667 5.307 4.640 -0.000 0.000 0.227 112 D C 0.768 177.068 176.300 0.000 0.000 1.347 112 D CA 0.331 54.331 54.000 0.001 0.000 0.953 112 D CB 1.920 42.735 40.800 0.024 0.000 1.476 112 D HN 0.125 nan 8.370 nan 0.000 0.585 113 A N 3.281 126.152 122.820 0.086 0.000 1.940 113 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 113 A C 1.839 179.562 177.584 0.231 0.000 1.176 113 A CA 1.240 53.374 52.037 0.162 0.000 0.631 113 A CB -0.740 18.425 19.000 0.275 0.000 0.814 113 A HN 0.651 nan 8.150 nan 0.000 0.446 114 F N 0.886 120.884 119.950 0.080 0.000 2.146 114 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 114 F C 2.060 177.852 175.800 -0.014 0.000 1.096 114 F CA 1.963 59.991 58.000 0.046 0.000 1.275 114 F CB -0.425 38.606 39.000 0.052 0.000 1.008 114 F HN 0.450 nan 8.300 nan 0.000 0.480 115 E N -0.198 119.737 120.200 -0.441 0.000 2.031 115 E HA -0.320 4.030 4.350 -0.000 0.000 0.193 115 E C 2.244 178.492 176.600 -0.588 0.000 0.994 115 E CA 1.406 57.297 56.400 -0.848 0.000 0.800 115 E CB -0.342 28.769 29.700 -0.980 0.000 0.752 115 E HN 0.421 nan 8.360 nan 0.000 0.447 116 Q N 0.162 119.769 119.800 -0.321 0.000 2.135 116 Q HA -0.100 4.240 4.340 -0.000 0.000 0.204 116 Q C 1.903 177.863 176.000 -0.066 0.000 0.981 116 Q CA 1.941 57.638 55.803 -0.177 0.000 0.856 116 Q CB -0.817 27.834 28.738 -0.146 0.000 0.902 116 Q HN 0.405 nan 8.270 nan 0.000 0.425 117 G N -0.782 107.981 108.800 -0.062 0.000 2.421 117 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.216 117 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.216 117 G C 1.458 176.213 174.900 -0.241 0.000 1.171 117 G CA 0.996 45.920 45.100 -0.293 0.000 0.775 117 G HN 0.313 nan 8.290 nan 0.000 0.543 118 V N 0.830 120.560 119.914 -0.306 0.000 2.332 118 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 118 V C 2.973 179.060 176.094 -0.012 0.000 1.055 118 V CA 2.145 64.342 62.300 -0.173 0.000 1.038 118 V CB -0.484 31.238 31.823 -0.168 0.000 0.651 118 V HN 0.342 nan 8.190 nan 0.000 0.450 119 R N 0.140 120.632 120.500 -0.013 0.000 2.073 119 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 119 R C 2.505 178.885 176.300 0.133 0.000 1.134 119 R CA 1.473 57.620 56.100 0.079 0.000 0.952 119 R CB -0.754 29.569 30.300 0.038 0.000 0.850 119 R HN 0.520 nan 8.270 nan 0.000 0.433 120 A N 1.530 124.414 122.820 0.106 0.000 1.917 120 A HA -0.193 4.126 4.320 -0.000 0.000 0.219 120 A C 2.189 179.907 177.584 0.222 0.000 1.182 120 A CA 1.504 53.658 52.037 0.196 0.000 0.633 120 A CB -0.607 18.441 19.000 0.081 0.000 0.819 120 A HN 0.220 nan 8.150 nan 0.000 0.448 121 I N -0.532 120.107 120.570 0.115 0.000 2.252 121 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 121 I C 2.300 178.502 176.117 0.142 0.000 1.102 121 I CA 0.983 62.355 61.300 0.119 0.000 1.385 121 I CB -0.315 37.719 38.000 0.056 0.000 1.064 121 I HN 0.294 nan 8.210 nan 0.000 0.414 122 L N 0.404 121.705 121.223 0.129 0.000 2.131 122 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 122 L C 2.544 179.498 176.870 0.139 0.000 1.092 122 L CA 1.370 56.282 54.840 0.120 0.000 0.759 122 L CB -1.079 41.048 42.059 0.113 0.000 0.903 122 L HN 0.321 nan 8.230 nan 0.000 0.435 123 G N -0.663 108.264 108.800 0.213 0.000 2.625 123 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.214 123 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.214 123 G C 0.646 175.658 174.900 0.187 0.000 1.132 123 G CA -0.175 45.080 45.100 0.259 0.000 0.782 123 G HN 0.394 nan 8.290 nan 0.000 0.538 124 Q N -0.012 119.903 119.800 0.193 0.000 2.271 124 Q HA 0.368 4.708 4.340 -0.000 0.000 0.273 124 Q C 0.957 176.929 176.000 -0.046 0.000 1.051 124 Q CA 0.136 55.954 55.803 0.025 0.000 0.901 124 Q CB 0.671 29.474 28.738 0.109 0.000 1.174 124 Q HN 0.493 nan 8.270 nan 0.000 0.385 125 L N 0.338 121.475 121.223 -0.144 0.000 4.140 125 L HA -0.192 4.147 4.340 -0.000 0.000 0.406 125 L C -1.206 175.695 176.870 0.052 0.000 1.175 125 L CA 0.229 55.093 54.840 0.040 0.000 0.939 125 L CB -2.007 40.075 42.059 0.038 0.000 2.105 125 L HN 0.441 nan 8.230 nan 0.000 0.803 126 V N -2.865 117.056 119.914 0.011 0.000 3.181 126 V HA 0.915 5.035 4.120 -0.000 0.000 0.308 126 V C 0.528 176.612 176.094 -0.017 0.000 1.214 126 V CA -0.051 62.249 62.300 0.001 0.000 1.053 126 V CB 1.560 33.383 31.823 0.000 0.000 1.069 126 V HN 0.676 nan 8.190 nan 0.000 0.441 127 S N 0.454 116.133 115.700 -0.034 0.000 2.617 127 S HA 0.440 4.910 4.470 -0.000 0.000 0.269 127 S C 1.066 175.629 174.600 -0.062 0.000 1.292 127 S CA 0.103 58.267 58.200 -0.060 0.000 1.010 127 S CB 1.374 64.530 63.200 -0.073 0.000 0.944 127 S HN 1.215 nan 8.310 nan 0.000 0.536 128 V N 1.971 121.826 119.914 -0.098 0.000 2.278 128 V HA -0.290 3.830 4.120 -0.000 0.000 0.251 128 V C 2.953 179.006 176.094 -0.067 0.000 1.062 128 V CA 2.662 64.902 62.300 -0.101 0.000 1.038 128 V CB -1.813 29.904 31.823 -0.177 0.000 0.646 128 V HN 1.028 nan 8.190 nan 0.000 0.447 129 A N -0.905 121.874 122.820 -0.069 0.000 1.873 129 A HA -0.199 4.121 4.320 -0.000 0.000 0.215 129 A C 2.234 179.802 177.584 -0.027 0.000 1.186 129 A CA 2.141 54.149 52.037 -0.048 0.000 0.616 129 A CB -0.434 18.535 19.000 -0.051 0.000 0.823 129 A HN 0.497 nan 8.150 nan 0.000 0.442 130 M N -0.524 119.061 119.600 -0.026 0.000 2.117 130 M HA -0.147 4.332 4.480 -0.000 0.000 0.262 130 M C 2.597 178.901 176.300 0.006 0.000 1.065 130 M CA 1.425 56.718 55.300 -0.012 0.000 1.114 130 M CB -0.642 31.948 32.600 -0.016 0.000 1.361 130 M HN 0.493 nan 8.290 nan 0.000 0.408 131 A N 0.807 123.634 122.820 0.012 0.000 1.865 131 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 131 A C 2.422 180.035 177.584 0.048 0.000 1.191 131 A CA 2.299 54.360 52.037 0.041 0.000 0.623 131 A CB -1.087 17.948 19.000 0.058 0.000 0.826 131 A HN 0.511 nan 8.150 nan 0.000 0.444 132 A N -0.347 122.492 122.820 0.032 0.000 1.908 132 A HA -0.210 4.109 4.320 -0.000 0.000 0.218 132 A C 2.157 179.762 177.584 0.035 0.000 1.181 132 A CA 2.177 54.238 52.037 0.039 0.000 0.627 132 A CB -0.500 18.510 19.000 0.016 0.000 0.818 132 A HN 0.612 nan 8.150 nan 0.000 0.445 133 K N -0.733 119.678 120.400 0.019 0.000 2.002 133 K HA -0.162 4.157 4.320 -0.000 0.000 0.209 133 K C 1.969 178.580 176.600 0.018 0.000 1.048 133 K CA 1.665 57.959 56.287 0.012 0.000 0.930 133 K CB -0.344 32.157 32.500 0.002 0.000 0.714 133 K HN 0.324 nan 8.250 nan 0.000 0.438 134 L N 1.623 122.861 121.223 0.025 0.000 1.989 134 L HA -0.155 4.185 4.340 -0.000 0.000 0.211 134 L C 2.068 178.960 176.870 0.037 0.000 1.071 134 L CA 2.194 57.052 54.840 0.031 0.000 0.749 134 L CB -1.117 40.965 42.059 0.039 0.000 0.890 134 L HN 0.225 nan 8.230 nan 0.000 0.431 135 T N 0.166 114.753 114.554 0.056 0.000 2.737 135 T HA -0.228 4.122 4.350 -0.000 0.000 0.269 135 T C 1.888 176.599 174.700 0.018 0.000 1.040 135 T CA 1.447 63.586 62.100 0.065 0.000 1.142 135 T CB -0.623 68.329 68.868 0.141 0.000 0.861 135 T HN 0.564 nan 8.240 nan 0.000 0.456 136 A N 1.651 124.486 122.820 0.026 0.000 1.933 136 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 136 A C 2.394 179.968 177.584 -0.016 0.000 1.175 136 A CA 1.304 53.346 52.037 0.008 0.000 0.628 136 A CB -0.440 18.570 19.000 0.016 0.000 0.814 136 A HN 0.435 nan 8.150 nan 0.000 0.444 137 R N -0.589 119.906 120.500 -0.009 0.000 2.073 137 R HA -0.087 4.253 4.340 -0.000 0.000 0.234 137 R C 2.049 178.333 176.300 -0.026 0.000 1.134 137 R CA 1.514 57.602 56.100 -0.019 0.000 0.952 137 R CB -0.673 29.624 30.300 -0.005 0.000 0.850 137 R HN 0.395 nan 8.270 nan 0.000 0.433 138 V N 1.184 121.102 119.914 0.006 0.000 2.287 138 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 138 V C 2.454 178.556 176.094 0.013 0.000 1.053 138 V CA 2.060 64.402 62.300 0.070 0.000 1.027 138 V CB -0.795 31.066 31.823 0.063 0.000 0.646 138 V HN 0.420 nan 8.190 nan 0.000 0.447 139 A N -0.603 122.149 122.820 -0.114 0.000 2.015 139 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 139 A C 2.167 179.702 177.584 -0.082 0.000 1.163 139 A CA 1.820 53.756 52.037 -0.169 0.000 0.646 139 A CB -0.457 18.403 19.000 -0.234 0.000 0.806 139 A HN 0.537 nan 8.150 nan 0.000 0.448 140 Q N -0.806 118.950 119.800 -0.072 0.000 2.119 140 Q HA -0.056 4.284 4.340 -0.000 0.000 0.201 140 Q C 1.734 177.666 176.000 -0.114 0.000 0.972 140 Q CA 1.624 57.386 55.803 -0.069 0.000 0.847 140 Q CB -0.297 28.407 28.738 -0.058 0.000 0.903 140 Q HN 0.519 nan 8.270 nan 0.000 0.433 141 L N -1.430 119.677 121.223 -0.193 0.000 2.298 141 L HA 0.095 4.435 4.340 -0.000 0.000 0.209 141 L C 0.752 177.316 176.870 -0.509 0.000 1.084 141 L CA 1.190 55.799 54.840 -0.385 0.000 0.816 141 L CB 0.051 41.773 42.059 -0.561 0.000 0.967 141 L HN 0.213 nan 8.230 nan 0.000 0.460 142 Y N -1.075 119.200 120.300 -0.043 0.000 2.481 142 Y HA 0.495 5.045 4.550 -0.000 0.000 0.247 142 Y C 1.262 177.143 175.900 -0.032 0.000 1.151 142 Y CA -0.313 57.768 58.100 -0.032 0.000 1.238 142 Y CB -0.150 38.291 38.460 -0.032 0.000 1.179 142 Y HN 0.054 nan 8.280 nan 0.000 0.524 143 G N 0.907 109.736 108.800 0.049 0.000 2.462 143 G HA2 0.514 4.474 3.960 -0.000 0.000 0.319 143 G HA3 0.514 4.474 3.960 -0.000 0.000 0.319 143 G C -0.806 174.121 174.900 0.046 0.000 1.171 143 G CA -0.675 44.450 45.100 0.041 0.000 0.920 143 G HN 0.236 nan 8.290 nan 0.000 0.499 144 E N 0.215 120.455 120.200 0.067 0.000 2.199 144 E HA 0.483 4.833 4.350 -0.000 0.000 0.269 144 E C -0.398 176.250 176.600 0.080 0.000 0.899 144 E CA -0.931 55.507 56.400 0.063 0.000 0.772 144 E CB 2.044 31.783 29.700 0.065 0.000 1.155 144 E HN 0.384 nan 8.360 nan 0.000 0.408 145 R N 1.991 122.534 120.500 0.072 0.000 2.679 145 R HA 0.295 4.635 4.340 -0.000 0.000 0.269 145 R C -0.001 176.367 176.300 0.112 0.000 1.076 145 R CA -0.520 55.637 56.100 0.095 0.000 1.160 145 R CB 0.476 30.820 30.300 0.073 0.000 1.054 145 R HN 0.485 nan 8.270 nan 0.000 0.507 146 L N 2.116 123.434 121.223 0.159 0.000 2.305 146 L HA 0.050 4.390 4.340 -0.000 0.000 0.281 146 L C 1.066 178.012 176.870 0.126 0.000 1.085 146 L CA -0.347 54.597 54.840 0.173 0.000 0.813 146 L CB 1.084 43.312 42.059 0.282 0.000 1.157 146 L HN 0.609 nan 8.230 nan 0.000 0.436 147 D N 1.649 122.095 120.400 0.076 0.000 2.087 147 D HA -0.201 4.439 4.640 -0.000 0.000 0.192 147 D C 1.317 177.598 176.300 -0.032 0.000 0.993 147 D CA 1.879 55.893 54.000 0.023 0.000 0.828 147 D CB 0.069 40.875 40.800 0.011 0.000 0.968 147 D HN 0.681 nan 8.370 nan 0.000 0.448 148 D N -0.516 119.828 120.400 -0.094 0.000 2.347 148 D HA -0.134 4.505 4.640 -0.000 0.000 0.215 148 D C 0.164 176.081 176.300 -0.639 0.000 0.976 148 D CA 0.254 54.042 54.000 -0.353 0.000 0.884 148 D CB -0.241 40.294 40.800 -0.441 0.000 0.915 148 D HN 0.187 nan 8.370 nan 0.000 0.526 149 F N 0.725 120.730 119.950 0.092 0.000 2.646 149 F HA 0.272 4.799 4.527 -0.000 0.000 0.336 149 F C -1.770 174.104 175.800 0.123 0.000 1.437 149 F CA -2.363 55.716 58.000 0.132 0.000 1.142 149 F CB 1.707 40.836 39.000 0.215 0.000 1.530 149 F HN -0.240 nan 8.300 nan 0.000 0.591 150 P HA -0.248 nan 4.420 nan 0.000 0.221 150 P C 1.085 178.436 177.300 0.084 0.000 1.141 150 P CA 1.619 64.781 63.100 0.104 0.000 0.794 150 P CB 0.276 32.005 31.700 0.049 0.000 0.764 151 E N -0.872 119.374 120.200 0.076 0.000 2.285 151 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 151 E C 0.120 176.631 176.600 -0.148 0.000 0.997 151 E CA 0.437 56.798 56.400 -0.065 0.000 0.845 151 E CB -0.695 28.914 29.700 -0.151 0.000 0.782 151 E HN 0.263 nan 8.360 nan 0.000 0.491 152 Y N 0.578 120.938 120.300 0.100 0.000 2.334 152 Y HA 0.453 5.003 4.550 -0.000 0.000 0.328 152 Y C 0.560 176.508 175.900 0.080 0.000 1.130 152 Y CA -0.702 57.445 58.100 0.079 0.000 1.163 152 Y CB 1.218 39.723 38.460 0.075 0.000 1.207 152 Y HN -0.140 nan 8.280 nan 0.000 0.471 153 I N 2.269 122.995 120.570 0.261 0.000 2.530 153 I HA 0.320 4.490 4.170 -0.000 0.000 0.297 153 I C -0.814 175.413 176.117 0.183 0.000 1.011 153 I CA -0.742 60.659 61.300 0.169 0.000 1.107 153 I CB 1.637 39.695 38.000 0.097 0.000 1.285 153 I HN 0.492 nan 8.210 nan 0.000 0.436 154 C N 4.690 124.083 119.300 0.155 0.000 2.463 154 C HA 0.296 4.756 4.460 -0.000 0.000 0.380 154 C C 0.407 175.511 174.990 0.190 0.000 1.264 154 C CA -0.442 58.681 59.018 0.175 0.000 2.161 154 C CB 0.124 27.959 27.740 0.158 0.000 2.515 154 C HN 0.536 nan 8.230 nan 0.000 0.565 155 F N 4.137 124.155 119.950 0.113 0.000 2.589 155 F HA 0.200 4.727 4.527 -0.000 0.000 0.352 155 F C -1.688 174.203 175.800 0.152 0.000 1.168 155 F CA -0.793 57.278 58.000 0.118 0.000 1.353 155 F CB 0.298 39.359 39.000 0.102 0.000 1.116 155 F HN 0.446 nan 8.300 nan 0.000 0.608 156 P HA 0.047 nan 4.420 nan 0.000 0.265 156 P C -0.821 176.710 177.300 0.384 0.000 1.193 156 P CA 0.024 63.177 63.100 0.087 0.000 0.765 156 P CB 0.424 32.099 31.700 -0.041 0.000 0.823 157 T N 1.087 115.800 114.554 0.266 0.000 2.849 157 T HA 0.261 4.610 4.350 -0.000 0.000 0.284 157 T C -1.578 173.184 174.700 0.103 0.000 1.004 157 T CA -1.656 60.571 62.100 0.212 0.000 1.021 157 T CB 0.489 69.412 68.868 0.092 0.000 1.013 157 T HN 0.235 nan 8.240 nan 0.000 0.527 158 P HA -0.047 nan 4.420 nan 0.000 0.223 158 P C 1.143 178.320 177.300 -0.206 0.000 1.151 158 P CA 0.880 63.653 63.100 -0.546 0.000 0.787 158 P CB 0.190 31.321 31.700 -0.949 0.000 0.788 159 Q N -0.357 119.371 119.800 -0.120 0.000 2.079 159 Q HA -0.079 4.261 4.340 -0.000 0.000 0.200 159 Q C 2.494 178.477 176.000 -0.029 0.000 0.974 159 Q CA 1.467 57.232 55.803 -0.064 0.000 0.840 159 Q CB -0.472 28.245 28.738 -0.036 0.000 0.898 159 Q HN 0.107 nan 8.270 nan 0.000 0.430 160 R N -0.008 120.494 120.500 0.004 0.000 2.062 160 R HA 0.022 4.362 4.340 -0.000 0.000 0.229 160 R C 2.200 178.456 176.300 -0.074 0.000 1.128 160 R CA 0.948 57.065 56.100 0.028 0.000 0.960 160 R CB -0.731 29.636 30.300 0.111 0.000 0.855 160 R HN 0.318 nan 8.270 nan 0.000 0.432 161 L N 0.364 121.528 121.223 -0.098 0.000 2.275 161 L HA -0.051 4.289 4.340 -0.000 0.000 0.215 161 L C 2.426 179.214 176.870 -0.137 0.000 1.119 161 L CA 0.880 55.595 54.840 -0.209 0.000 0.790 161 L CB -0.490 41.562 42.059 -0.011 0.000 0.919 161 L HN 0.136 nan 8.230 nan 0.000 0.443 162 A N 0.089 122.863 122.820 -0.078 0.000 1.930 162 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 162 A C 2.134 179.687 177.584 -0.052 0.000 1.175 162 A CA 1.412 53.414 52.037 -0.058 0.000 0.627 162 A CB -0.360 18.604 19.000 -0.060 0.000 0.815 162 A HN 0.343 nan 8.150 nan 0.000 0.443 163 A N -0.790 122.000 122.820 -0.049 0.000 2.462 163 A HA 0.652 4.972 4.320 -0.000 0.000 0.261 163 A C 0.914 178.487 177.584 -0.018 0.000 1.323 163 A CA 0.444 52.469 52.037 -0.021 0.000 0.913 163 A CB -0.900 18.101 19.000 0.001 0.000 1.028 163 A HN 0.801 nan 8.150 nan 0.000 0.511 164 A N 0.159 122.927 122.820 -0.087 0.000 2.354 164 A HA 0.476 4.795 4.320 -0.000 0.000 0.269 164 A C -0.231 177.344 177.584 -0.015 0.000 1.109 164 A CA -0.373 51.604 52.037 -0.099 0.000 0.800 164 A CB 0.144 18.862 19.000 -0.469 0.000 1.045 164 A HN 0.338 nan 8.150 nan 0.000 0.489 165 D N 2.380 122.818 120.400 0.063 0.000 2.383 165 D HA 0.279 4.919 4.640 -0.000 0.000 0.252 165 D C -1.640 174.689 176.300 0.047 0.000 1.166 165 D CA -1.488 52.545 54.000 0.055 0.000 0.879 165 D CB 1.026 41.870 40.800 0.073 0.000 1.164 165 D HN 0.129 nan 8.370 nan 0.000 0.462 166 P HA -0.178 nan 4.420 nan 0.000 0.216 166 P C 1.170 178.491 177.300 0.035 0.000 1.153 166 P CA 1.152 64.265 63.100 0.023 0.000 0.858 166 P CB 0.228 31.936 31.700 0.014 0.000 0.789 167 Q N -1.003 118.818 119.800 0.036 0.000 2.167 167 Q HA -0.071 4.269 4.340 -0.000 0.000 0.202 167 Q C 2.166 178.195 176.000 0.049 0.000 0.970 167 Q CA 1.624 57.448 55.803 0.036 0.000 0.855 167 Q CB -1.058 27.697 28.738 0.028 0.000 0.911 167 Q HN 0.186 nan 8.270 nan 0.000 0.438 168 A N 1.050 123.912 122.820 0.070 0.000 1.845 168 A HA -0.155 4.164 4.320 -0.000 0.000 0.215 168 A C 2.280 179.933 177.584 0.114 0.000 1.195 168 A CA 1.162 53.256 52.037 0.095 0.000 0.616 168 A CB -0.926 18.163 19.000 0.147 0.000 0.832 168 A HN 0.301 nan 8.150 nan 0.000 0.443 169 L N -0.199 121.108 121.223 0.141 0.000 1.971 169 L HA -0.289 4.050 4.340 -0.000 0.000 0.215 169 L C 2.721 179.639 176.870 0.080 0.000 1.072 169 L CA 2.259 57.178 54.840 0.131 0.000 0.758 169 L CB -0.498 41.607 42.059 0.077 0.000 0.889 169 L HN 0.584 nan 8.230 nan 0.000 0.433 170 K N 0.452 120.886 120.400 0.058 0.000 2.127 170 K HA -0.253 4.067 4.320 -0.000 0.000 0.208 170 K C 1.864 178.487 176.600 0.037 0.000 1.047 170 K CA 1.687 57.999 56.287 0.042 0.000 0.927 170 K CB -0.153 32.366 32.500 0.033 0.000 0.716 170 K HN 0.333 nan 8.250 nan 0.000 0.450 171 A N 0.950 123.794 122.820 0.040 0.000 2.168 171 A HA 0.024 4.344 4.320 -0.000 0.000 0.215 171 A C 1.902 179.502 177.584 0.027 0.000 1.152 171 A CA 0.598 52.652 52.037 0.029 0.000 0.716 171 A CB -0.261 18.754 19.000 0.026 0.000 0.794 171 A HN 0.346 nan 8.150 nan 0.000 0.465 172 L N -1.286 119.960 121.223 0.039 0.000 2.478 172 L HA 0.138 4.478 4.340 -0.000 0.000 0.223 172 L C 1.286 178.172 176.870 0.026 0.000 1.140 172 L CA 0.735 55.595 54.840 0.033 0.000 0.842 172 L CB -0.056 42.035 42.059 0.054 0.000 0.953 172 L HN 0.576 nan 8.230 nan 0.000 0.452 173 G N 1.010 109.827 108.800 0.027 0.000 2.610 173 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.136 173 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.136 173 G C -0.371 174.544 174.900 0.025 0.000 1.070 173 G CA -0.047 45.066 45.100 0.021 0.000 0.812 173 G HN 0.192 nan 8.290 nan 0.000 0.495 174 M N -2.128 117.489 119.600 0.028 0.000 2.534 174 M HA 0.736 5.216 4.480 -0.000 0.000 0.280 174 M C -3.250 173.067 176.300 0.028 0.000 1.217 174 M CA -2.029 53.289 55.300 0.031 0.000 0.893 174 M CB 1.418 34.042 32.600 0.040 0.000 1.730 174 M HN -0.088 nan 8.290 nan 0.000 0.483 175 P HA 0.088 nan 4.420 nan 0.000 0.269 175 P C 0.525 177.841 177.300 0.026 0.000 1.215 175 P CA -0.485 62.630 63.100 0.024 0.000 0.780 175 P CB 0.575 32.290 31.700 0.025 0.000 0.898 176 L N 3.596 124.832 121.223 0.022 0.000 2.081 176 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 176 L C 2.110 178.993 176.870 0.022 0.000 1.080 176 L CA 1.988 56.840 54.840 0.021 0.000 0.754 176 L CB -0.867 41.202 42.059 0.015 0.000 0.893 176 L HN 0.322 nan 8.230 nan 0.000 0.433 177 K N -0.758 119.656 120.400 0.023 0.000 2.063 177 K HA -0.254 4.066 4.320 -0.000 0.000 0.208 177 K C 2.446 179.067 176.600 0.036 0.000 1.048 177 K CA 1.725 58.027 56.287 0.026 0.000 0.928 177 K CB -0.194 32.323 32.500 0.028 0.000 0.713 177 K HN 0.311 nan 8.250 nan 0.000 0.442 178 R N -0.169 120.356 120.500 0.040 0.000 2.092 178 R HA -0.089 4.251 4.340 -0.000 0.000 0.231 178 R C 2.183 178.510 176.300 0.045 0.000 1.119 178 R CA 1.195 57.324 56.100 0.049 0.000 0.970 178 R CB -0.197 30.133 30.300 0.050 0.000 0.864 178 R HN 0.275 nan 8.270 nan 0.000 0.440 179 A N 1.276 124.118 122.820 0.037 0.000 1.858 179 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 179 A C 1.861 179.461 177.584 0.027 0.000 1.190 179 A CA 1.637 53.692 52.037 0.030 0.000 0.617 179 A CB -0.486 18.531 19.000 0.029 0.000 0.827 179 A HN 0.460 nan 8.150 nan 0.000 0.443 180 E N -0.061 120.155 120.200 0.025 0.000 2.118 180 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 180 E C 2.259 178.888 176.600 0.049 0.000 0.992 180 E CA 0.950 57.364 56.400 0.023 0.000 0.804 180 E CB -0.347 29.357 29.700 0.007 0.000 0.741 180 E HN 0.627 nan 8.360 nan 0.000 0.458 181 A N 1.439 124.295 122.820 0.060 0.000 1.877 181 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 181 A C 2.234 179.880 177.584 0.103 0.000 1.186 181 A CA 1.134 53.231 52.037 0.100 0.000 0.620 181 A CB -0.699 18.357 19.000 0.093 0.000 0.822 181 A HN 0.130 nan 8.150 nan 0.000 0.443 182 L N -0.520 120.743 121.223 0.067 0.000 2.012 182 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 182 L C 2.512 179.423 176.870 0.069 0.000 1.073 182 L CA 1.471 56.346 54.840 0.059 0.000 0.748 182 L CB -0.538 41.542 42.059 0.034 0.000 0.891 182 L HN 0.390 nan 8.230 nan 0.000 0.431 183 I N -0.925 119.671 120.570 0.044 0.000 2.286 183 I HA -0.334 3.836 4.170 -0.000 0.000 0.248 183 I C 2.602 178.748 176.117 0.049 0.000 1.115 183 I CA 1.345 62.662 61.300 0.028 0.000 1.392 183 I CB -0.450 37.555 38.000 0.007 0.000 1.065 183 I HN 0.346 nan 8.210 nan 0.000 0.418 184 H N 0.948 119.994 119.070 -0.041 0.000 2.428 184 H HA -0.142 4.414 4.556 -0.000 0.000 0.296 184 H C 1.864 177.154 175.328 -0.062 0.000 1.062 184 H CA 1.329 57.315 56.048 -0.103 0.000 1.350 184 H CB -0.040 29.615 29.762 -0.178 0.000 1.403 184 H HN 0.184 nan 8.280 nan 0.000 0.533 185 L N 0.312 121.471 121.223 -0.106 0.000 2.017 185 L HA -0.010 4.329 4.340 -0.000 0.000 0.208 185 L C 2.497 179.405 176.870 0.062 0.000 1.073 185 L CA 1.889 56.711 54.840 -0.031 0.000 0.745 185 L CB -1.235 40.878 42.059 0.090 0.000 0.894 185 L HN 0.355 nan 8.230 nan 0.000 0.432 186 A N -0.308 122.591 122.820 0.131 0.000 1.865 186 A HA -0.306 4.014 4.320 -0.000 0.000 0.217 186 A C 2.137 179.643 177.584 -0.130 0.000 1.191 186 A CA 2.377 54.418 52.037 0.007 0.000 0.623 186 A CB -1.135 17.880 19.000 0.025 0.000 0.826 186 A HN 0.635 nan 8.150 nan 0.000 0.444 187 N N -0.186 118.450 118.700 -0.106 0.000 2.223 187 N HA -0.028 4.712 4.740 -0.000 0.000 0.185 187 N C 1.744 177.187 175.510 -0.112 0.000 1.016 187 N CA 1.286 54.274 53.050 -0.103 0.000 0.863 187 N CB -0.254 38.195 38.487 -0.063 0.000 0.983 187 N HN 0.506 nan 8.380 nan 0.000 0.429 188 A N 0.401 123.122 122.820 -0.165 0.000 1.969 188 A HA 0.106 4.426 4.320 -0.000 0.000 0.218 188 A C 2.206 179.784 177.584 -0.011 0.000 1.169 188 A CA 1.472 53.460 52.037 -0.082 0.000 0.635 188 A CB -0.657 18.302 19.000 -0.068 0.000 0.810 188 A HN 0.330 nan 8.150 nan 0.000 0.445 189 A N -0.248 122.544 122.820 -0.048 0.000 1.929 189 A HA 0.068 4.388 4.320 -0.000 0.000 0.216 189 A C 2.101 179.625 177.584 -0.100 0.000 1.176 189 A CA 1.280 53.276 52.037 -0.068 0.000 0.628 189 A CB -0.472 18.374 19.000 -0.256 0.000 0.816 189 A HN 0.454 nan 8.150 nan 0.000 0.444 190 L N -0.685 120.464 121.223 -0.123 0.000 2.072 190 L HA -0.131 4.208 4.340 -0.000 0.000 0.205 190 L C 2.328 179.171 176.870 -0.045 0.000 1.079 190 L CA 1.367 56.151 54.840 -0.094 0.000 0.752 190 L CB -0.458 41.543 42.059 -0.096 0.000 0.906 190 L HN 0.428 nan 8.230 nan 0.000 0.436 191 E N -0.160 120.023 120.200 -0.029 0.000 2.435 191 E HA 0.014 4.364 4.350 -0.000 0.000 0.195 191 E C 1.254 177.861 176.600 0.013 0.000 1.029 191 E CA 0.543 56.940 56.400 -0.004 0.000 0.865 191 E CB 0.152 29.855 29.700 0.005 0.000 0.833 191 E HN 0.544 nan 8.360 nan 0.000 0.510 192 G N 1.902 110.713 108.800 0.018 0.000 2.137 192 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.237 192 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.237 192 G C 0.955 175.892 174.900 0.062 0.000 1.002 192 G CA 0.696 45.818 45.100 0.036 0.000 0.702 192 G HN 0.382 nan 8.290 nan 0.000 0.515 193 T N -2.448 112.157 114.554 0.085 0.000 3.100 193 T HA 0.461 4.811 4.350 -0.000 0.000 0.253 193 T C 0.920 175.715 174.700 0.158 0.000 1.118 193 T CA 0.742 62.919 62.100 0.127 0.000 1.058 193 T CB 0.561 69.539 68.868 0.184 0.000 0.953 193 T HN 0.857 nan 8.240 nan 0.000 0.515 194 L N 3.100 124.420 121.223 0.161 0.000 2.255 194 L HA 0.517 4.857 4.340 -0.000 0.000 0.289 194 L C -2.813 174.209 176.870 0.253 0.000 1.046 194 L CA -2.603 52.368 54.840 0.218 0.000 0.816 194 L CB 0.841 43.026 42.059 0.209 0.000 1.197 194 L HN -0.170 nan 8.230 nan 0.000 0.427 195 P HA 0.095 nan 4.420 nan 0.000 0.262 195 P C 0.320 177.844 177.300 0.373 0.000 1.199 195 P CA 0.092 63.305 63.100 0.188 0.000 0.763 195 P CB 0.510 32.156 31.700 -0.089 0.000 0.790 196 M N 0.689 120.409 119.600 0.201 0.000 2.514 196 M HA 0.066 4.546 4.480 -0.000 0.000 0.258 196 M C 0.908 177.305 176.300 0.161 0.000 1.119 196 M CA 0.925 56.359 55.300 0.224 0.000 1.111 196 M CB -0.603 32.081 32.600 0.141 0.000 1.390 196 M HN 0.251 nan 8.290 nan 0.000 0.475 197 T N 0.163 114.727 114.554 0.018 0.000 2.900 197 T HA 0.515 4.865 4.350 -0.000 0.000 0.295 197 T C -0.576 173.935 174.700 -0.315 0.000 1.044 197 T CA -0.711 61.352 62.100 -0.061 0.000 0.995 197 T CB 1.684 70.517 68.868 -0.058 0.000 1.072 197 T HN 0.163 nan 8.240 nan 0.000 0.473 198 I N 6.477 126.872 120.570 -0.291 0.000 2.828 198 I HA 0.176 4.346 4.170 -0.000 0.000 0.292 198 I C -1.646 174.184 176.117 -0.477 0.000 1.206 198 I CA -1.162 59.852 61.300 -0.478 0.000 1.420 198 I CB 0.758 38.668 38.000 -0.150 0.000 1.368 198 I HN 0.515 nan 8.210 nan 0.000 0.556 199 P HA 0.141 nan 4.420 nan 0.000 0.277 199 P C 0.502 177.636 177.300 -0.277 0.000 1.240 199 P CA -0.382 62.447 63.100 -0.451 0.000 0.798 199 P CB 1.130 32.495 31.700 -0.558 0.000 0.979 200 G N 1.088 109.777 108.800 -0.185 0.000 2.462 200 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.220 200 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.220 200 G C 0.326 175.159 174.900 -0.111 0.000 1.121 200 G CA 0.624 45.650 45.100 -0.124 0.000 0.758 200 G HN 0.605 nan 8.290 nan 0.000 0.559 201 D N -0.351 119.973 120.400 -0.126 0.000 2.432 201 D HA 0.359 4.999 4.640 -0.000 0.000 0.265 201 D C 1.360 177.603 176.300 -0.096 0.000 1.160 201 D CA -0.602 53.343 54.000 -0.091 0.000 0.911 201 D CB 1.201 41.960 40.800 -0.068 0.000 1.052 201 D HN -0.105 nan 8.370 nan 0.000 0.508 202 V N 2.923 122.793 119.914 -0.074 0.000 2.332 202 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 202 V C 2.246 178.383 176.094 0.072 0.000 1.055 202 V CA 1.376 63.675 62.300 -0.002 0.000 1.038 202 V CB -0.288 31.570 31.823 0.058 0.000 0.651 202 V HN 0.490 nan 8.190 nan 0.000 0.450 203 E N -0.022 120.197 120.200 0.033 0.000 2.058 203 E HA -0.274 4.075 4.350 -0.000 0.000 0.194 203 E C 2.217 178.841 176.600 0.040 0.000 0.997 203 E CA 1.719 58.142 56.400 0.038 0.000 0.801 203 E CB -0.307 29.401 29.700 0.012 0.000 0.746 203 E HN 0.658 nan 8.360 nan 0.000 0.450 204 Q N 0.514 120.323 119.800 0.016 0.000 2.079 204 Q HA -0.028 4.312 4.340 -0.000 0.000 0.200 204 Q C 1.954 177.971 176.000 0.027 0.000 0.974 204 Q CA 1.873 57.683 55.803 0.011 0.000 0.840 204 Q CB -0.397 28.335 28.738 -0.011 0.000 0.898 204 Q HN 0.218 nan 8.270 nan 0.000 0.430 205 A N 0.056 122.894 122.820 0.031 0.000 1.902 205 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 205 A C 2.146 179.861 177.584 0.219 0.000 1.181 205 A CA 1.718 53.802 52.037 0.080 0.000 0.623 205 A CB -0.571 18.387 19.000 -0.070 0.000 0.818 205 A HN 0.504 nan 8.150 nan 0.000 0.443 206 M N -0.761 118.991 119.600 0.252 0.000 2.086 206 M HA -0.170 4.310 4.480 -0.000 0.000 0.261 206 M C 2.194 178.534 176.300 0.067 0.000 1.067 206 M CA 1.704 57.114 55.300 0.183 0.000 1.116 206 M CB -0.378 32.306 32.600 0.140 0.000 1.348 206 M HN 0.344 nan 8.290 nan 0.000 0.407 207 K N -0.496 119.935 120.400 0.052 0.000 2.074 207 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 207 K C 1.885 178.485 176.600 0.001 0.000 1.048 207 K CA 1.930 58.232 56.287 0.026 0.000 0.926 207 K CB -0.464 32.052 32.500 0.026 0.000 0.713 207 K HN 0.374 nan 8.250 nan 0.000 0.444 208 T N 2.131 116.679 114.554 -0.010 0.000 2.720 208 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 208 T C 1.872 176.441 174.700 -0.219 0.000 1.037 208 T CA 0.958 63.022 62.100 -0.060 0.000 1.144 208 T CB -0.157 68.684 68.868 -0.045 0.000 0.864 208 T HN 0.148 nan 8.240 nan 0.000 0.444 209 L N 0.738 121.814 121.223 -0.246 0.000 2.046 209 L HA -0.154 4.185 4.340 -0.000 0.000 0.208 209 L C 2.856 179.582 176.870 -0.240 0.000 1.077 209 L CA 1.464 56.040 54.840 -0.440 0.000 0.747 209 L CB -0.456 41.467 42.059 -0.226 0.000 0.896 209 L HN 0.369 nan 8.230 nan 0.000 0.432 210 Q N -1.222 118.532 119.800 -0.078 0.000 2.291 210 Q HA -0.175 4.165 4.340 -0.000 0.000 0.206 210 Q C 1.908 177.943 176.000 0.059 0.000 0.976 210 Q CA 1.667 57.475 55.803 0.009 0.000 0.875 210 Q CB -0.137 28.616 28.738 0.024 0.000 0.927 210 Q HN 0.484 nan 8.270 nan 0.000 0.450 211 T N 0.544 115.130 114.554 0.053 0.000 2.915 211 T HA -0.058 4.292 4.350 -0.000 0.000 0.269 211 T C 0.333 175.201 174.700 0.279 0.000 1.071 211 T CA 0.380 62.560 62.100 0.133 0.000 1.132 211 T CB -0.087 68.859 68.868 0.130 0.000 0.878 211 T HN 0.038 nan 8.240 nan 0.000 0.479 212 F N 2.718 122.711 119.950 0.072 0.000 2.553 212 F HA 0.228 4.755 4.527 -0.000 0.000 0.356 212 F C -1.763 174.061 175.800 0.039 0.000 1.142 212 F CA -3.144 54.909 58.000 0.089 0.000 1.322 212 F CB -0.127 38.987 39.000 0.190 0.000 1.126 212 F HN -0.025 nan 8.300 nan 0.000 0.599 213 P HA 0.239 nan 4.420 nan 0.000 0.282 213 P C 0.443 177.799 177.300 0.093 0.000 1.274 213 P CA 0.346 63.479 63.100 0.054 0.000 0.770 213 P CB 1.086 32.748 31.700 -0.063 0.000 0.867 214 G N 3.522 112.377 108.800 0.093 0.000 2.179 214 G HA2 -0.164 3.795 3.960 -0.000 0.000 0.220 214 G HA3 -0.164 3.795 3.960 -0.000 0.000 0.220 214 G C -0.023 174.943 174.900 0.110 0.000 0.990 214 G CA -0.479 44.676 45.100 0.093 0.000 0.646 214 G HN 0.485 nan 8.290 nan 0.000 0.517 215 I N 2.723 123.370 120.570 0.128 0.000 2.347 215 I HA 0.504 4.674 4.170 -0.000 0.000 0.283 215 I C 1.325 177.497 176.117 0.092 0.000 1.058 215 I CA -0.535 60.828 61.300 0.106 0.000 1.202 215 I CB 0.030 38.090 38.000 0.100 0.000 1.386 215 I HN 0.141 nan 8.210 nan 0.000 0.475 216 G N 5.033 113.896 108.800 0.106 0.000 2.553 216 G HA2 0.220 4.179 3.960 -0.000 0.000 0.278 216 G HA3 0.220 4.179 3.960 -0.000 0.000 0.278 216 G C 0.921 175.884 174.900 0.104 0.000 1.349 216 G CA -0.323 44.841 45.100 0.107 0.000 1.037 216 G HN 0.572 nan 8.290 nan 0.000 0.508 217 R N -1.601 118.967 120.500 0.112 0.000 2.062 217 R HA -0.074 4.265 4.340 -0.000 0.000 0.231 217 R C 2.220 178.588 176.300 0.115 0.000 1.136 217 R CA 1.407 57.565 56.100 0.096 0.000 0.948 217 R CB -0.377 29.980 30.300 0.095 0.000 0.845 217 R HN 0.671 nan 8.270 nan 0.000 0.430 218 W N 1.348 122.641 121.300 -0.012 0.000 2.315 218 W HA -0.240 4.420 4.660 -0.000 0.000 0.323 218 W C 2.040 178.575 176.519 0.028 0.000 1.233 218 W CA 2.563 59.891 57.345 -0.028 0.000 1.267 218 W CB -0.850 28.551 29.460 -0.099 0.000 1.160 218 W HN 0.019 nan 8.180 nan 0.000 0.474 219 T N 0.858 115.522 114.554 0.183 0.000 2.624 219 T HA -0.329 4.021 4.350 -0.000 0.000 0.268 219 T C 1.893 176.544 174.700 -0.082 0.000 1.041 219 T CA 2.583 64.696 62.100 0.022 0.000 1.159 219 T CB -1.268 67.680 68.868 0.135 0.000 0.863 219 T HN 0.326 nan 8.240 nan 0.000 0.434 220 A N 2.046 124.842 122.820 -0.040 0.000 1.873 220 A HA -0.253 4.066 4.320 -0.000 0.000 0.218 220 A C 2.171 179.694 177.584 -0.101 0.000 1.193 220 A CA 2.300 54.306 52.037 -0.053 0.000 0.629 220 A CB -1.129 17.858 19.000 -0.022 0.000 0.826 220 A HN 0.688 nan 8.150 nan 0.000 0.447 221 N N -1.984 116.642 118.700 -0.123 0.000 2.043 221 N HA -0.228 4.512 4.740 -0.000 0.000 0.193 221 N C 1.845 177.213 175.510 -0.236 0.000 1.037 221 N CA 1.713 54.670 53.050 -0.156 0.000 0.851 221 N CB -0.360 38.042 38.487 -0.142 0.000 1.027 221 N HN 0.570 nan 8.380 nan 0.000 0.422 222 Y N 1.035 121.012 120.300 -0.539 0.000 2.224 222 Y HA -0.212 4.338 4.550 -0.000 0.000 0.289 222 Y C 2.075 177.729 175.900 -0.410 0.000 1.146 222 Y CA 1.033 58.777 58.100 -0.592 0.000 1.182 222 Y CB -0.548 37.282 38.460 -1.049 0.000 0.983 222 Y HN 0.058 nan 8.280 nan 0.000 0.524 223 F N 0.370 120.015 119.950 -0.507 0.000 2.051 223 F HA -0.123 4.404 4.527 -0.000 0.000 0.296 223 F C 2.409 177.768 175.800 -0.735 0.000 1.122 223 F CA 1.864 59.496 58.000 -0.612 0.000 1.201 223 F CB -1.178 37.489 39.000 -0.555 0.000 0.978 223 F HN 0.003 nan 8.300 nan 0.000 0.472 224 A N 0.903 123.144 122.820 -0.965 0.000 1.917 224 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 224 A C 2.393 179.646 177.584 -0.552 0.000 1.182 224 A CA 2.041 53.512 52.037 -0.943 0.000 0.633 224 A CB -1.476 17.321 19.000 -0.339 0.000 0.819 224 A HN 0.631 nan 8.150 nan 0.000 0.448 225 L N -1.276 119.673 121.223 -0.456 0.000 2.017 225 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 225 L C 2.731 179.348 176.870 -0.423 0.000 1.073 225 L CA 1.864 56.487 54.840 -0.361 0.000 0.745 225 L CB -0.165 41.710 42.059 -0.307 0.000 0.894 225 L HN 0.362 nan 8.230 nan 0.000 0.432 226 R N -1.438 118.712 120.500 -0.583 0.000 2.175 226 R HA 0.101 4.441 4.340 -0.000 0.000 0.202 226 R C 2.121 178.116 176.300 -0.508 0.000 1.018 226 R CA 0.685 56.476 56.100 -0.514 0.000 1.029 226 R CB -0.310 29.637 30.300 -0.588 0.000 0.959 226 R HN 0.443 nan 8.270 nan 0.000 0.480 227 G N 0.255 108.587 108.800 -0.780 0.000 2.403 227 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.216 227 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.216 227 G C 0.646 175.216 174.900 -0.549 0.000 1.154 227 G CA 0.313 44.883 45.100 -0.882 0.000 0.784 227 G HN 0.267 nan 8.290 nan 0.000 0.538 228 W N -0.694 120.265 121.300 -0.568 0.000 2.998 228 W HA 0.361 5.021 4.660 -0.000 0.000 0.336 228 W C 0.688 177.053 176.519 -0.256 0.000 1.112 228 W CA -0.502 56.631 57.345 -0.353 0.000 1.682 228 W CB -0.184 29.081 29.460 -0.326 0.000 1.065 228 W HN 0.256 nan 8.180 nan 0.000 0.570 229 Q N -0.531 119.207 119.800 -0.103 0.000 2.478 229 Q HA -0.141 4.199 4.340 -0.000 0.000 0.286 229 Q C 0.201 176.161 176.000 -0.066 0.000 1.299 229 Q CA 0.913 56.642 55.803 -0.122 0.000 0.826 229 Q CB -2.059 26.624 28.738 -0.093 0.000 1.199 229 Q HN 0.148 nan 8.270 nan 0.000 0.451 230 A N 0.560 123.350 122.820 -0.049 0.000 2.454 230 A HA 0.291 4.611 4.320 -0.000 0.000 0.260 230 A C 0.932 178.488 177.584 -0.046 0.000 1.106 230 A CA -0.173 51.861 52.037 -0.005 0.000 0.780 230 A CB 0.454 19.473 19.000 0.032 0.000 1.044 230 A HN 0.178 nan 8.150 nan 0.000 0.498 231 K N 1.321 121.740 120.400 0.031 0.000 2.426 231 K HA 0.028 4.347 4.320 -0.000 0.000 0.193 231 K C -0.195 176.485 176.600 0.134 0.000 1.028 231 K CA 0.605 56.949 56.287 0.094 0.000 1.047 231 K CB 0.226 33.011 32.500 0.476 0.000 0.821 231 K HN 0.735 nan 8.250 nan 0.000 0.513 232 D N 0.699 121.125 120.400 0.044 0.000 2.980 232 D HA 0.104 4.743 4.640 -0.000 0.000 0.333 232 D C -1.255 175.072 176.300 0.045 0.000 1.356 232 D CA -0.177 53.843 54.000 0.033 0.000 0.847 232 D CB 0.300 41.058 40.800 -0.069 0.000 1.122 232 D HN -0.302 nan 8.370 nan 0.000 0.475 233 V N 1.568 121.508 119.914 0.043 0.000 2.555 233 V HA 0.524 4.644 4.120 -0.000 0.000 0.302 233 V C -0.464 175.691 176.094 0.102 0.000 1.038 233 V CA -0.869 61.455 62.300 0.040 0.000 0.887 233 V CB 1.556 33.352 31.823 -0.045 0.000 0.991 233 V HN 0.072 nan 8.190 nan 0.000 0.434 234 F N 4.244 124.163 119.950 -0.052 0.000 2.579 234 F HA 0.751 5.278 4.527 -0.000 0.000 0.324 234 F C -0.707 175.050 175.800 -0.072 0.000 1.058 234 F CA -1.020 56.945 58.000 -0.058 0.000 0.944 234 F CB 2.027 41.039 39.000 0.020 0.000 1.245 234 F HN 0.222 nan 8.300 nan 0.000 0.477 235 L N 6.055 126.963 121.223 -0.525 0.000 2.435 235 L HA 0.411 4.751 4.340 -0.000 0.000 0.253 235 L C -2.063 174.744 176.870 -0.106 0.000 1.087 235 L CA -1.563 53.132 54.840 -0.241 0.000 0.950 235 L CB 0.823 42.725 42.059 -0.260 0.000 1.304 235 L HN 0.376 nan 8.230 nan 0.000 0.453 236 P HA -0.053 nan 4.420 nan 0.000 0.223 236 P C 0.556 177.920 177.300 0.107 0.000 1.151 236 P CA 1.034 64.218 63.100 0.140 0.000 0.787 236 P CB 0.420 32.212 31.700 0.152 0.000 0.788 237 D N -1.221 119.262 120.400 0.139 0.000 2.327 237 D HA -0.026 4.614 4.640 -0.000 0.000 0.205 237 D C 0.470 176.779 176.300 0.014 0.000 0.989 237 D CA 0.388 54.451 54.000 0.105 0.000 0.873 237 D CB -0.444 40.437 40.800 0.135 0.000 0.955 237 D HN 0.202 nan 8.370 nan 0.000 0.515 238 D N -0.492 119.993 120.400 0.141 0.000 2.515 238 D HA -0.146 4.494 4.640 -0.000 0.000 0.232 238 D C 1.060 177.368 176.300 0.012 0.000 1.157 238 D CA 0.492 54.508 54.000 0.026 0.000 0.871 238 D CB 0.599 41.650 40.800 0.418 0.000 1.200 238 D HN 0.087 nan 8.370 nan 0.000 0.466 239 Y N 1.515 121.771 120.300 -0.072 0.000 2.133 239 Y HA -0.158 4.391 4.550 -0.000 0.000 0.287 239 Y C 2.012 177.933 175.900 0.035 0.000 1.134 239 Y CA -0.141 57.922 58.100 -0.061 0.000 1.133 239 Y CB -0.177 38.188 38.460 -0.158 0.000 0.987 239 Y HN 0.393 nan 8.280 nan 0.000 0.502 240 L N 0.260 121.615 121.223 0.220 0.000 2.079 240 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 240 L C 1.962 179.020 176.870 0.313 0.000 1.081 240 L CA 1.448 56.390 54.840 0.170 0.000 0.752 240 L CB -0.846 41.194 42.059 -0.032 0.000 0.896 240 L HN 0.185 nan 8.230 nan 0.000 0.433 241 I N -0.260 120.561 120.570 0.420 0.000 2.226 241 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 241 I C 2.409 178.820 176.117 0.490 0.000 1.100 241 I CA 1.341 62.909 61.300 0.446 0.000 1.374 241 I CB -1.110 37.049 38.000 0.265 0.000 1.057 241 I HN 0.346 nan 8.210 nan 0.000 0.413 242 K N 0.051 120.651 120.400 0.335 0.000 2.147 242 K HA -0.215 4.104 4.320 -0.000 0.000 0.205 242 K C 2.121 178.885 176.600 0.275 0.000 1.049 242 K CA 1.005 57.467 56.287 0.291 0.000 0.936 242 K CB -0.074 32.553 32.500 0.212 0.000 0.722 242 K HN 0.154 nan 8.250 nan 0.000 0.446 243 Q N 0.576 120.516 119.800 0.234 0.000 2.079 243 Q HA -0.026 4.314 4.340 -0.000 0.000 0.200 243 Q C 1.839 177.948 176.000 0.183 0.000 0.974 243 Q CA 1.390 57.291 55.803 0.165 0.000 0.840 243 Q CB 0.170 28.977 28.738 0.114 0.000 0.898 243 Q HN 0.088 nan 8.270 nan 0.000 0.430 244 R N -0.822 119.826 120.500 0.248 0.000 2.152 244 R HA -0.048 4.292 4.340 -0.000 0.000 0.232 244 R C -0.055 176.260 176.300 0.026 0.000 1.117 244 R CA 0.618 56.830 56.100 0.187 0.000 0.981 244 R CB -0.062 30.379 30.300 0.235 0.000 0.870 244 R HN 0.185 nan 8.270 nan 0.000 0.451 245 F N 1.655 121.743 119.950 0.230 0.000 2.310 245 F HA 0.343 4.870 4.527 -0.000 0.000 0.365 245 F C -2.062 173.799 175.800 0.102 0.000 1.080 245 F CA -2.978 55.120 58.000 0.163 0.000 1.187 245 F CB 1.098 40.198 39.000 0.167 0.000 1.465 245 F HN -0.264 nan 8.300 nan 0.000 0.496 246 P HA 0.121 nan 4.420 nan 0.000 0.262 246 P C 0.908 178.276 177.300 0.114 0.000 1.199 246 P CA 0.774 63.941 63.100 0.113 0.000 0.763 246 P CB 0.667 32.400 31.700 0.054 0.000 0.790 247 G N 2.688 111.550 108.800 0.103 0.000 2.175 247 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.265 247 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.265 247 G C 0.104 175.063 174.900 0.099 0.000 0.979 247 G CA -0.052 45.099 45.100 0.086 0.000 0.663 247 G HN 0.466 nan 8.290 nan 0.000 0.533 248 M N 1.773 121.455 119.600 0.137 0.000 2.209 248 M HA 0.413 4.893 4.480 -0.000 0.000 0.355 248 M C 1.137 177.495 176.300 0.097 0.000 1.171 248 M CA -0.091 55.284 55.300 0.125 0.000 1.069 248 M CB 1.455 34.160 32.600 0.174 0.000 1.622 248 M HN 0.354 nan 8.290 nan 0.000 0.459 249 T N 0.254 114.849 114.554 0.069 0.000 2.813 249 T HA 0.253 4.603 4.350 -0.000 0.000 0.297 249 T C -2.118 172.607 174.700 0.042 0.000 1.036 249 T CA -1.408 60.726 62.100 0.056 0.000 1.044 249 T CB 0.618 69.514 68.868 0.047 0.000 0.993 249 T HN 0.379 nan 8.240 nan 0.000 0.535 250 P HA -0.088 nan 4.420 nan 0.000 0.216 250 P C 1.676 178.994 177.300 0.030 0.000 1.153 250 P CA 1.757 64.883 63.100 0.043 0.000 0.858 250 P CB -0.315 31.421 31.700 0.059 0.000 0.789 251 A N -0.591 122.247 122.820 0.030 0.000 1.933 251 A HA -0.263 4.056 4.320 -0.000 0.000 0.218 251 A C 2.218 179.810 177.584 0.012 0.000 1.175 251 A CA 1.616 53.667 52.037 0.022 0.000 0.628 251 A CB -1.205 17.809 19.000 0.023 0.000 0.814 251 A HN 0.219 nan 8.150 nan 0.000 0.444 252 Q N -0.522 119.288 119.800 0.017 0.000 2.046 252 Q HA -0.060 4.280 4.340 -0.000 0.000 0.200 252 Q C 2.076 178.076 176.000 0.001 0.000 0.975 252 Q CA 1.411 57.229 55.803 0.026 0.000 0.836 252 Q CB -0.313 28.455 28.738 0.050 0.000 0.896 252 Q HN 0.739 nan 8.270 nan 0.000 0.428 253 I N 0.593 121.118 120.570 -0.075 0.000 2.163 253 I HA -0.324 3.846 4.170 -0.000 0.000 0.243 253 I C 2.675 178.698 176.117 -0.156 0.000 1.085 253 I CA 1.269 62.407 61.300 -0.271 0.000 1.347 253 I CB -0.403 37.374 38.000 -0.372 0.000 1.044 253 I HN 0.189 nan 8.210 nan 0.000 0.408 254 R N 0.898 121.366 120.500 -0.053 0.000 2.091 254 R HA -0.211 4.129 4.340 -0.000 0.000 0.238 254 R C 2.604 178.852 176.300 -0.087 0.000 1.136 254 R CA 1.418 57.495 56.100 -0.038 0.000 0.959 254 R CB -0.209 30.101 30.300 0.015 0.000 0.856 254 R HN 0.194 nan 8.270 nan 0.000 0.437 255 R N -0.183 120.285 120.500 -0.053 0.000 2.073 255 R HA -0.190 4.150 4.340 -0.000 0.000 0.234 255 R C 2.068 178.301 176.300 -0.112 0.000 1.134 255 R CA 1.825 57.885 56.100 -0.066 0.000 0.952 255 R CB -0.927 29.357 30.300 -0.027 0.000 0.850 255 R HN 0.342 nan 8.270 nan 0.000 0.433 256 Y N 0.824 121.007 120.300 -0.196 0.000 2.128 256 Y HA -0.233 4.317 4.550 -0.000 0.000 0.284 256 Y C 2.119 177.715 175.900 -0.507 0.000 1.154 256 Y CA 2.001 59.957 58.100 -0.240 0.000 1.149 256 Y CB -0.493 37.927 38.460 -0.067 0.000 0.976 256 Y HN 0.182 nan 8.280 nan 0.000 0.505 257 A N 0.095 122.720 122.820 -0.326 0.000 2.121 257 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 257 A C 1.949 179.239 177.584 -0.490 0.000 1.154 257 A CA 1.444 53.098 52.037 -0.639 0.000 0.679 257 A CB -0.680 17.708 19.000 -1.020 0.000 0.795 257 A HN 0.669 nan 8.150 nan 0.000 0.458 258 E N 0.085 120.068 120.200 -0.363 0.000 2.267 258 E HA -0.256 4.094 4.350 -0.000 0.000 0.197 258 E C 1.988 178.418 176.600 -0.283 0.000 0.998 258 E CA 1.244 57.496 56.400 -0.247 0.000 0.830 258 E CB -0.285 29.299 29.700 -0.194 0.000 0.751 258 E HN 0.861 nan 8.360 nan 0.000 0.491 259 R N 0.369 120.569 120.500 -0.501 0.000 2.285 259 R HA -0.096 4.244 4.340 -0.000 0.000 0.213 259 R C 0.992 177.095 176.300 -0.328 0.000 1.068 259 R CA 0.806 56.610 56.100 -0.494 0.000 1.004 259 R CB -0.106 29.755 30.300 -0.732 0.000 0.873 259 R HN 0.212 nan 8.270 nan 0.000 0.467 260 W N 2.187 123.449 121.300 -0.064 0.000 3.239 260 W HA 0.308 4.968 4.660 -0.000 0.000 0.348 260 W C 0.185 176.702 176.519 -0.003 0.000 1.183 260 W CA -1.191 56.151 57.345 -0.004 0.000 1.819 260 W CB -0.166 29.306 29.460 0.019 0.000 1.091 260 W HN 0.030 nan 8.180 nan 0.000 0.629 261 K N 3.240 123.691 120.400 0.085 0.000 2.414 261 K HA -0.014 4.305 4.320 -0.000 0.000 0.272 261 K C -1.365 175.164 176.600 -0.118 0.000 0.993 261 K CA -0.434 55.833 56.287 -0.033 0.000 0.964 261 K CB 1.140 33.590 32.500 -0.083 0.000 0.925 261 K HN -0.222 nan 8.250 nan 0.000 0.487 262 P HA 0.117 nan 4.420 nan 0.000 0.241 262 P C -1.207 175.703 177.300 -0.651 0.000 1.783 262 P CA -0.197 62.587 63.100 -0.527 0.000 1.052 262 P CB -0.247 31.044 31.700 -0.681 0.000 1.594 263 W N -0.266 121.111 121.300 0.128 0.000 1.903 263 W HA 0.448 5.108 4.660 -0.000 0.000 0.349 263 W C 1.620 178.246 176.519 0.178 0.000 0.814 263 W CA -0.652 56.803 57.345 0.183 0.000 2.728 263 W CB 0.344 29.916 29.460 0.187 0.000 1.621 263 W HN -0.115 nan 8.180 nan 0.000 0.644 264 R N 0.016 120.689 120.500 0.289 0.000 2.127 264 R HA -0.143 4.197 4.340 -0.000 0.000 0.238 264 R C 2.034 178.485 176.300 0.252 0.000 1.134 264 R CA 1.808 58.092 56.100 0.306 0.000 0.975 264 R CB -0.060 30.399 30.300 0.266 0.000 0.865 264 R HN 0.086 nan 8.270 nan 0.000 0.447 265 S N -0.465 115.303 115.700 0.113 0.000 2.368 265 S HA -0.134 4.336 4.470 -0.000 0.000 0.224 265 S C 1.437 175.944 174.600 -0.154 0.000 1.029 265 S CA 1.124 59.268 58.200 -0.093 0.000 0.988 265 S CB -0.240 62.824 63.200 -0.228 0.000 0.838 265 S HN 0.342 nan 8.310 nan 0.000 0.462 266 Y N 1.687 122.013 120.300 0.043 0.000 2.352 266 Y HA 0.028 4.578 4.550 -0.000 0.000 0.292 266 Y C 2.506 178.400 175.900 -0.011 0.000 1.136 266 Y CA 0.373 58.468 58.100 -0.008 0.000 1.227 266 Y CB -0.733 37.708 38.460 -0.032 0.000 0.991 266 Y HN 0.259 nan 8.280 nan 0.000 0.545 267 A N -0.048 122.809 122.820 0.061 0.000 1.855 267 A HA -0.174 4.146 4.320 -0.000 0.000 0.215 267 A C 2.199 179.677 177.584 -0.177 0.000 1.191 267 A CA 1.558 53.444 52.037 -0.251 0.000 0.613 267 A CB -1.151 17.644 19.000 -0.343 0.000 0.829 267 A HN 0.417 nan 8.150 nan 0.000 0.442 268 L N -0.076 121.125 121.223 -0.037 0.000 2.013 268 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 268 L C 2.371 179.025 176.870 -0.360 0.000 1.073 268 L CA 1.950 56.572 54.840 -0.362 0.000 0.753 268 L CB -0.449 41.216 42.059 -0.657 0.000 0.890 268 L HN 0.434 nan 8.230 nan 0.000 0.432 269 L N -1.265 119.851 121.223 -0.177 0.000 1.989 269 L HA -0.304 4.036 4.340 -0.000 0.000 0.211 269 L C 2.569 179.490 176.870 0.085 0.000 1.071 269 L CA 1.757 56.624 54.840 0.046 0.000 0.749 269 L CB -0.834 41.184 42.059 -0.068 0.000 0.890 269 L HN 0.400 nan 8.230 nan 0.000 0.431 270 H N -0.722 118.272 119.070 -0.126 0.000 2.387 270 H HA -0.124 4.432 4.556 -0.000 0.000 0.299 270 H C 2.215 177.459 175.328 -0.140 0.000 1.090 270 H CA 1.601 57.556 56.048 -0.155 0.000 1.332 270 H CB -0.088 29.520 29.762 -0.257 0.000 1.386 270 H HN 0.261 nan 8.280 nan 0.000 0.516 271 I N -1.061 119.413 120.570 -0.159 0.000 2.315 271 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 271 I C 1.731 177.880 176.117 0.054 0.000 1.117 271 I CA 0.582 61.681 61.300 -0.335 0.000 1.404 271 I CB -0.180 37.521 38.000 -0.498 0.000 1.071 271 I HN 0.365 nan 8.210 nan 0.000 0.419 272 W N 0.575 121.856 121.300 -0.032 0.000 2.363 272 W HA -0.181 4.479 4.660 -0.000 0.000 0.296 272 W C 1.773 178.227 176.519 -0.108 0.000 1.212 272 W CA 1.005 58.337 57.345 -0.021 0.000 1.260 272 W CB -0.749 28.775 29.460 0.107 0.000 1.131 272 W HN 0.184 nan 8.180 nan 0.000 0.530 273 Y N -0.988 119.483 120.300 0.284 0.000 2.571 273 Y HA 0.182 4.732 4.550 -0.000 0.000 0.275 273 Y C 0.422 176.400 175.900 0.130 0.000 1.179 273 Y CA 0.359 58.588 58.100 0.215 0.000 1.242 273 Y CB -0.178 38.462 38.460 0.300 0.000 1.126 273 Y HN -0.384 nan 8.280 nan 0.000 0.524 274 T N 0.672 115.344 114.554 0.198 0.000 3.154 274 T HA 0.071 4.421 4.350 -0.000 0.000 0.381 274 T C 1.094 175.914 174.700 0.200 0.000 1.368 274 T CA -0.522 61.697 62.100 0.198 0.000 1.155 274 T CB 0.381 69.382 68.868 0.222 0.000 1.120 274 T HN 0.508 nan 8.240 nan 0.000 0.570 275 E N 2.233 122.519 120.200 0.143 0.000 2.136 275 E HA -0.195 4.155 4.350 -0.000 0.000 0.202 275 E C 1.690 178.363 176.600 0.123 0.000 1.019 275 E CA 1.678 58.143 56.400 0.108 0.000 0.819 275 E CB -0.334 29.410 29.700 0.072 0.000 0.739 275 E HN 0.561 nan 8.360 nan 0.000 0.458 276 G N 0.365 109.241 108.800 0.128 0.000 3.518 276 G HA2 0.078 4.038 3.960 -0.000 0.000 0.273 276 G HA3 0.078 4.038 3.960 -0.000 0.000 0.273 276 G C -0.784 174.181 174.900 0.107 0.000 1.199 276 G CA -0.709 44.447 45.100 0.093 0.000 0.899 276 G HN 0.259 nan 8.290 nan 0.000 0.533 277 W N 1.887 123.187 121.300 0.001 0.000 2.150 277 W HA 0.507 5.167 4.660 -0.000 0.000 0.341 277 W C 0.426 176.895 176.519 -0.082 0.000 1.276 277 W CA -0.200 57.134 57.345 -0.019 0.000 1.238 277 W CB 0.706 30.164 29.460 -0.004 0.000 1.128 277 W HN 0.330 nan 8.180 nan 0.000 0.581 278 Q N 5.353 124.497 119.800 -1.093 0.000 2.472 278 Q HA 0.470 4.810 4.340 -0.000 0.000 0.281 278 Q C -2.867 172.114 176.000 -1.700 0.000 0.997 278 Q CA -1.995 53.174 55.803 -1.055 0.000 0.828 278 Q CB 2.412 30.857 28.738 -0.489 0.000 1.443 278 Q HN 0.198 nan 8.270 nan 0.000 0.390 279 P HA 0.132 nan 4.420 nan 0.000 0.276 279 P C -0.742 176.412 177.300 -0.244 0.000 1.252 279 P CA -0.090 62.602 63.100 -0.681 0.000 0.802 279 P CB 1.041 32.414 31.700 -0.545 0.000 1.035 280 D N 0.365 120.827 120.400 0.103 0.000 2.124 280 D HA 0.212 4.852 4.640 -0.000 0.000 0.286 280 D C 0.249 176.604 176.300 0.092 0.000 1.130 280 D CA 0.317 54.362 54.000 0.077 0.000 1.031 280 D CB 0.199 41.070 40.800 0.118 0.000 1.148 280 D HN 0.465 nan 8.370 nan 0.000 0.489 281 E N -1.693 118.557 120.200 0.084 0.000 2.449 281 E HA 0.680 5.030 4.350 -0.000 0.000 0.278 281 E C -1.259 175.370 176.600 0.049 0.000 0.992 281 E CA -0.825 55.616 56.400 0.067 0.000 0.807 281 E CB 2.461 32.178 29.700 0.029 0.000 1.350 281 E HN 0.385 nan 8.360 nan 0.000 0.462 282 A N 0.000 122.844 122.820 0.040 0.000 2.254 282 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 282 A CA 0.000 52.048 52.037 0.018 0.000 0.836 282 A CB 0.000 19.013 19.000 0.022 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486