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 3cwu_1_C 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 0.000 176.120 176.300 -0.300 0.000 1.140 1 M CA 0.000 55.223 55.300 -0.128 0.000 0.988 1 M CB 0.000 32.490 32.600 -0.184 0.000 1.302 2 Y N 1.088 121.399 120.300 0.019 0.000 2.480 2 Y HA 0.686 5.237 4.550 0.002 0.000 0.329 2 Y C -0.694 175.138 175.900 -0.113 0.000 1.127 2 Y CA -0.644 57.441 58.100 -0.026 0.000 1.037 2 Y CB 1.969 40.426 38.460 -0.005 0.000 1.320 2 Y HN 0.265 nan 8.280 nan 0.000 0.446 3 T N 1.466 116.046 114.554 0.043 0.000 2.876 3 T HA 0.891 5.243 4.350 0.002 0.000 0.289 3 T C -1.262 173.407 174.700 -0.051 0.000 1.014 3 T CA -0.806 61.200 62.100 -0.157 0.000 0.986 3 T CB 1.530 70.222 68.868 -0.294 0.000 1.021 3 T HN 0.483 nan 8.240 nan 0.000 0.458 4 L N 3.171 124.369 121.223 -0.043 0.000 2.439 4 L HA 0.490 4.831 4.340 0.002 0.000 0.270 4 L C -0.368 176.550 176.870 0.081 0.000 0.972 4 L CA -1.064 53.803 54.840 0.044 0.000 0.836 4 L CB 1.971 44.089 42.059 0.099 0.000 1.255 4 L HN 0.898 nan 8.230 nan 0.000 0.404 5 N N 1.187 119.925 118.700 0.064 0.000 2.447 5 N HA 0.643 5.384 4.740 0.002 0.000 0.271 5 N C -1.049 174.601 175.510 0.234 0.000 1.226 5 N CA -0.528 52.548 53.050 0.044 0.000 0.980 5 N CB 1.018 39.502 38.487 -0.006 0.000 1.206 5 N HN 0.489 nan 8.380 nan 0.000 0.558 6 W N -2.129 119.279 121.300 0.180 0.000 3.118 6 W HA 0.481 5.142 4.660 0.002 0.000 0.328 6 W C -1.268 175.284 176.519 0.054 0.000 1.239 6 W CA -1.108 56.326 57.345 0.148 0.000 1.176 6 W CB 0.667 30.268 29.460 0.235 0.000 1.433 6 W HN 0.681 nan 8.180 nan 0.000 0.562 7 Q N 2.805 122.808 119.800 0.338 0.000 2.267 7 Q HA 0.561 4.903 4.340 0.002 0.000 0.255 7 Q C -2.461 173.730 176.000 0.318 0.000 0.923 7 Q CA -1.681 54.194 55.803 0.120 0.000 0.925 7 Q CB 1.506 30.266 28.738 0.037 0.000 1.195 7 Q HN 0.218 nan 8.270 nan 0.000 0.417 8 P HA 0.292 nan 4.420 nan 0.000 0.279 8 P C -2.573 174.781 177.300 0.089 0.000 1.252 8 P CA -1.222 62.023 63.100 0.241 0.000 0.811 8 P CB 0.621 32.419 31.700 0.163 0.000 1.035 9 P HA 0.216 nan 4.420 nan 0.000 0.278 9 P C -1.625 175.727 177.300 0.086 0.000 1.258 9 P CA -0.146 63.030 63.100 0.126 0.000 0.811 9 P CB 0.681 32.408 31.700 0.044 0.000 1.063 10 Y N 0.284 120.564 120.300 -0.033 0.000 2.317 10 Y HA 0.197 4.748 4.550 0.002 0.000 0.325 10 Y C -0.601 175.083 175.900 -0.359 0.000 1.066 10 Y CA -1.068 56.797 58.100 -0.391 0.000 1.203 10 Y CB 0.795 38.721 38.460 -0.889 0.000 1.127 10 Y HN 0.255 nan 8.280 nan 0.000 0.451 11 D N 4.784 125.057 120.400 -0.211 0.000 2.416 11 D HA -0.021 4.620 4.640 0.002 0.000 0.240 11 D C 0.285 176.640 176.300 0.091 0.000 1.250 11 D CA 0.239 54.231 54.000 -0.013 0.000 0.967 11 D CB 0.224 40.974 40.800 -0.082 0.000 1.059 11 D HN 0.755 nan 8.370 nan 0.000 0.512 12 W N 1.587 123.034 121.300 0.245 0.000 2.476 12 W HA -0.142 4.518 4.660 0.001 0.000 0.281 12 W C 2.710 179.310 176.519 0.134 0.000 1.230 12 W CA 0.713 58.155 57.345 0.162 0.000 1.287 12 W CB -0.122 29.324 29.460 -0.023 0.000 1.108 12 W HN 0.427 nan 8.180 nan 0.000 0.567 13 S N -1.435 114.472 115.700 0.346 0.000 2.419 13 S HA -0.256 4.215 4.470 0.002 0.000 0.233 13 S C 1.487 176.218 174.600 0.219 0.000 1.016 13 S CA 1.108 59.453 58.200 0.242 0.000 0.974 13 S CB -0.976 62.345 63.200 0.201 0.000 0.786 13 S HN 0.483 nan 8.310 nan 0.000 0.492 14 W N 1.137 122.471 121.300 0.056 0.000 2.481 14 W HA 0.232 4.894 4.660 0.003 0.000 0.293 14 W C 2.155 178.661 176.519 -0.023 0.000 1.201 14 W CA 0.691 58.025 57.345 -0.019 0.000 1.328 14 W CB -0.205 29.182 29.460 -0.122 0.000 1.112 14 W HN 0.283 nan 8.180 nan 0.000 0.546 15 M N 0.692 120.364 119.600 0.121 0.000 2.067 15 M HA -0.158 4.324 4.480 0.002 0.000 0.260 15 M C 2.000 178.289 176.300 -0.019 0.000 1.069 15 M CA 2.008 57.283 55.300 -0.041 0.000 1.117 15 M CB -1.238 31.437 32.600 0.124 0.000 1.334 15 M HN 0.109 nan 8.290 nan 0.000 0.407 16 L N -0.834 120.480 121.223 0.151 0.000 2.046 16 L HA -0.115 4.227 4.340 0.002 0.000 0.208 16 L C 2.459 179.360 176.870 0.051 0.000 1.077 16 L CA 1.315 56.248 54.840 0.154 0.000 0.747 16 L CB -1.554 40.618 42.059 0.189 0.000 0.896 16 L HN 0.548 nan 8.230 nan 0.000 0.432 17 G N -0.402 108.388 108.800 -0.016 0.000 2.440 17 G HA2 -0.336 3.625 3.960 0.002 0.000 0.218 17 G HA3 -0.336 3.625 3.960 0.002 0.000 0.218 17 G C 1.480 176.313 174.900 -0.111 0.000 1.154 17 G CA 0.725 45.789 45.100 -0.058 0.000 0.767 17 G HN 0.301 nan 8.290 nan 0.000 0.552 18 F N 1.231 120.926 119.950 -0.425 0.000 2.075 18 F HA 0.061 4.588 4.527 0.001 0.000 0.297 18 F C 2.375 178.035 175.800 -0.232 0.000 1.113 18 F CA 1.185 58.917 58.000 -0.446 0.000 1.218 18 F CB -0.265 38.228 39.000 -0.844 0.000 0.984 18 F HN 0.020 nan 8.300 nan 0.000 0.472 19 L N -0.117 121.192 121.223 0.144 0.000 2.450 19 L HA -0.122 4.219 4.340 0.002 0.000 0.224 19 L C 2.432 179.349 176.870 0.078 0.000 1.149 19 L CA 0.664 55.576 54.840 0.120 0.000 0.816 19 L CB -0.990 41.108 42.059 0.065 0.000 0.932 19 L HN 0.310 nan 8.230 nan 0.000 0.449 20 A N -0.064 122.766 122.820 0.016 0.000 1.887 20 A HA 0.083 4.404 4.320 0.002 0.000 0.212 20 A C 2.537 180.094 177.584 -0.046 0.000 1.198 20 A CA 1.010 53.052 52.037 0.008 0.000 0.628 20 A CB -0.476 18.523 19.000 -0.001 0.000 0.847 20 A HN 0.302 nan 8.150 nan 0.000 0.449 21 A N 0.111 122.860 122.820 -0.117 0.000 1.972 21 A HA -0.129 4.192 4.320 0.002 0.000 0.219 21 A C 2.079 179.576 177.584 -0.144 0.000 1.169 21 A CA 1.393 53.344 52.037 -0.143 0.000 0.635 21 A CB -0.358 18.516 19.000 -0.209 0.000 0.810 21 A HN 0.521 nan 8.150 nan 0.000 0.446 22 R N -0.566 119.831 120.500 -0.171 0.000 2.362 22 R HA 0.362 4.703 4.340 0.002 0.000 0.227 22 R C 0.547 176.836 176.300 -0.017 0.000 0.905 22 R CA 0.337 56.364 56.100 -0.122 0.000 1.067 22 R CB -0.064 30.115 30.300 -0.202 0.000 1.078 22 R HN 0.394 nan 8.270 nan 0.000 0.516 23 A N 1.540 124.368 122.820 0.012 0.000 2.511 23 A HA 0.229 4.550 4.320 0.002 0.000 0.242 23 A C 0.292 177.914 177.584 0.063 0.000 1.069 23 A CA -0.054 52.026 52.037 0.070 0.000 0.763 23 A CB 0.472 19.517 19.000 0.075 0.000 1.001 23 A HN 0.026 nan 8.150 nan 0.000 0.498 24 V N 3.390 123.363 119.914 0.099 0.000 2.370 24 V HA 0.260 4.381 4.120 0.002 0.000 0.279 24 V C 0.969 177.125 176.094 0.103 0.000 1.029 24 V CA -0.260 62.108 62.300 0.112 0.000 0.870 24 V CB 1.228 33.162 31.823 0.185 0.000 0.984 24 V HN 1.032 nan 8.190 nan 0.000 0.451 25 S N 4.092 119.833 115.700 0.068 0.000 2.558 25 S HA 0.099 4.571 4.470 0.002 0.000 0.293 25 S C 1.179 175.816 174.600 0.062 0.000 1.292 25 S CA 0.793 59.020 58.200 0.046 0.000 1.063 25 S CB 0.076 63.288 63.200 0.020 0.000 0.831 25 S HN 1.198 nan 8.310 nan 0.000 0.499 26 S N 1.545 117.268 115.700 0.038 0.000 2.929 26 S HA -0.151 4.321 4.470 0.002 0.000 0.271 26 S C 0.694 175.416 174.600 0.202 0.000 1.295 26 S CA 1.014 59.239 58.200 0.041 0.000 1.277 26 S CB -1.564 61.657 63.200 0.034 0.000 1.557 26 S HN 0.700 nan 8.310 nan 0.000 0.666 27 V N -0.208 119.855 119.914 0.249 0.000 3.250 27 V HA 0.271 4.392 4.120 0.002 0.000 0.240 27 V C 0.576 176.833 176.094 0.272 0.000 1.275 27 V CA 0.603 63.089 62.300 0.310 0.000 1.206 27 V CB 0.602 32.591 31.823 0.277 0.000 0.976 27 V HN 0.410 nan 8.190 nan 0.000 0.467 28 E N -0.252 120.070 120.200 0.203 0.000 2.288 28 E HA 0.597 4.948 4.350 0.002 0.000 0.268 28 E C -1.192 175.451 176.600 0.071 0.000 0.885 28 E CA -0.327 56.114 56.400 0.067 0.000 0.767 28 E CB 2.383 32.111 29.700 0.047 0.000 1.220 28 E HN 0.058 nan 8.360 nan 0.000 0.427 29 T N 1.348 115.879 114.554 -0.040 0.000 2.890 29 T HA 0.376 4.727 4.350 0.002 0.000 0.295 29 T C -1.052 173.548 174.700 -0.166 0.000 0.993 29 T CA -0.543 61.543 62.100 -0.023 0.000 0.979 29 T CB 0.983 69.921 68.868 0.118 0.000 0.967 29 T HN 0.139 nan 8.240 nan 0.000 0.441 30 V N 2.731 122.571 119.914 -0.122 0.000 2.443 30 V HA 0.875 4.997 4.120 0.002 0.000 0.293 30 V C 0.153 176.124 176.094 -0.205 0.000 1.021 30 V CA -0.732 61.497 62.300 -0.118 0.000 0.848 30 V CB 1.191 33.061 31.823 0.077 0.000 0.998 30 V HN 1.052 nan 8.190 nan 0.000 0.424 31 A N 2.755 125.334 122.820 -0.402 0.000 2.468 31 A HA 0.706 5.027 4.320 0.002 0.000 0.270 31 A C 0.618 178.120 177.584 -0.137 0.000 1.217 31 A CA -0.378 51.478 52.037 -0.302 0.000 0.908 31 A CB 0.764 19.485 19.000 -0.465 0.000 1.423 31 A HN 0.639 nan 8.150 nan 0.000 0.459 32 D N -0.068 120.305 120.400 -0.045 0.000 2.264 32 D HA -0.054 4.587 4.640 0.002 0.000 0.208 32 D C 1.756 178.076 176.300 0.033 0.000 0.966 32 D CA 2.046 56.057 54.000 0.018 0.000 0.864 32 D CB 0.108 40.932 40.800 0.040 0.000 0.933 32 D HN 0.488 nan 8.370 nan 0.000 0.499 33 S N -1.608 114.118 115.700 0.043 0.000 2.604 33 S HA 0.135 4.607 4.470 0.002 0.000 0.235 33 S C 0.226 174.890 174.600 0.106 0.000 1.043 33 S CA -0.637 57.604 58.200 0.068 0.000 0.997 33 S CB 0.208 63.473 63.200 0.108 0.000 0.956 33 S HN 0.292 nan 8.310 nan 0.000 0.535 34 Y N -1.013 119.285 120.300 -0.004 0.000 2.625 34 Y HA 0.790 5.341 4.550 0.001 0.000 0.338 34 Y C -1.519 174.462 175.900 0.136 0.000 1.123 34 Y CA -2.364 55.743 58.100 0.012 0.000 1.046 34 Y CB 0.591 39.046 38.460 -0.009 0.000 1.299 34 Y HN 0.061 nan 8.280 nan 0.000 0.464 35 Y N 1.599 121.953 120.300 0.089 0.000 2.425 35 Y HA 0.884 5.436 4.550 0.002 0.000 0.344 35 Y C -1.313 174.716 175.900 0.215 0.000 0.969 35 Y CA -0.934 57.229 58.100 0.106 0.000 1.052 35 Y CB 1.825 40.449 38.460 0.273 0.000 1.215 35 Y HN 1.114 nan 8.280 nan 0.000 0.451 36 A N 6.338 128.847 122.820 -0.518 0.000 2.549 36 A HA 0.947 5.268 4.320 0.002 0.000 0.297 36 A C -1.490 175.772 177.584 -0.536 0.000 1.061 36 A CA -0.925 50.916 52.037 -0.327 0.000 0.690 36 A CB 1.780 20.798 19.000 0.030 0.000 1.287 36 A HN 0.948 nan 8.150 nan 0.000 0.402 37 R N -0.271 119.946 120.500 -0.472 0.000 2.712 37 R HA 0.687 5.029 4.340 0.002 0.000 0.272 37 R C -0.542 175.446 176.300 -0.521 0.000 1.032 37 R CA -0.178 55.652 56.100 -0.449 0.000 0.874 37 R CB 0.879 31.044 30.300 -0.226 0.000 1.256 37 R HN 1.012 nan 8.270 nan 0.000 0.468 38 S N 0.982 116.421 115.700 -0.436 0.000 2.592 38 S HA 0.585 5.056 4.470 0.002 0.000 0.271 38 S C -0.185 174.375 174.600 -0.067 0.000 1.326 38 S CA -0.642 57.404 58.200 -0.257 0.000 1.024 38 S CB 1.081 64.270 63.200 -0.019 0.000 0.921 38 S HN 0.576 nan 8.310 nan 0.000 0.527 39 L N 0.728 121.946 121.223 -0.008 0.000 2.513 39 L HA 0.787 5.128 4.340 0.002 0.000 0.261 39 L C -1.109 175.814 176.870 0.089 0.000 0.945 39 L CA -0.388 54.481 54.840 0.048 0.000 0.848 39 L CB 1.598 43.675 42.059 0.030 0.000 1.334 39 L HN 1.124 nan 8.230 nan 0.000 0.407 40 A N 3.938 126.826 122.820 0.113 0.000 2.374 40 A HA 0.812 5.133 4.320 0.002 0.000 0.305 40 A C -1.589 176.073 177.584 0.129 0.000 1.053 40 A CA -0.487 51.627 52.037 0.129 0.000 0.726 40 A CB 1.931 21.009 19.000 0.130 0.000 1.229 40 A HN 0.613 nan 8.150 nan 0.000 0.431 41 V N 3.439 123.445 119.914 0.154 0.000 2.320 41 V HA 0.602 4.723 4.120 0.002 0.000 0.268 41 V C 1.010 177.203 176.094 0.165 0.000 1.021 41 V CA 0.694 63.086 62.300 0.154 0.000 0.813 41 V CB -0.298 31.619 31.823 0.157 0.000 1.054 41 V HN 2.175 nan 8.190 nan 0.000 0.444 42 G N 4.012 112.868 108.800 0.093 0.000 2.536 42 G HA2 -0.224 3.737 3.960 0.002 0.000 0.277 42 G HA3 -0.224 3.737 3.960 0.002 0.000 0.277 42 G C 0.516 175.403 174.900 -0.021 0.000 1.155 42 G CA 0.359 45.477 45.100 0.031 0.000 0.960 42 G HN 0.490 nan 8.290 nan 0.000 0.544 43 E N 0.646 120.754 120.200 -0.154 0.000 2.463 43 E HA 0.236 4.587 4.350 0.002 0.000 0.193 43 E C -0.206 176.245 176.600 -0.248 0.000 1.041 43 E CA 0.084 56.357 56.400 -0.211 0.000 0.879 43 E CB 0.196 29.724 29.700 -0.287 0.000 0.997 43 E HN 0.420 nan 8.360 nan 0.000 0.478 44 Y N 0.620 120.948 120.300 0.047 0.000 2.350 44 Y HA 0.348 4.911 4.550 0.022 0.000 0.340 44 Y C 0.762 176.699 175.900 0.062 0.000 1.006 44 Y CA -0.360 57.772 58.100 0.052 0.000 1.166 44 Y CB 0.692 39.181 38.460 0.048 0.000 1.168 44 Y HN -0.239 nan 8.280 nan 0.000 0.502 45 R N 0.763 121.401 120.500 0.229 0.000 2.919 45 R HA 0.889 5.230 4.340 0.002 0.000 0.260 45 R C -0.425 175.982 176.300 0.178 0.000 1.067 45 R CA -0.382 55.822 56.100 0.172 0.000 1.003 45 R CB 2.105 32.490 30.300 0.142 0.000 1.192 45 R HN 0.870 nan 8.270 nan 0.000 0.488 46 G N -0.621 108.274 108.800 0.158 0.000 2.352 46 G HA2 0.202 4.163 3.960 0.002 0.000 0.302 46 G HA3 0.202 4.163 3.960 0.002 0.000 0.302 46 G C -1.924 172.983 174.900 0.011 0.000 1.370 46 G CA -0.781 44.418 45.100 0.166 0.000 0.918 46 G HN 0.429 nan 8.290 nan 0.000 0.610 47 V N -0.366 119.464 119.914 -0.139 0.000 2.612 47 V HA 0.725 4.846 4.120 0.002 0.000 0.301 47 V C 0.291 176.246 176.094 -0.232 0.000 1.046 47 V CA -0.626 61.441 62.300 -0.388 0.000 0.946 47 V CB 1.646 32.976 31.823 -0.822 0.000 1.003 47 V HN 0.830 nan 8.190 nan 0.000 0.459 48 V N 2.567 122.360 119.914 -0.202 0.000 2.555 48 V HA 0.624 4.746 4.120 0.002 0.000 0.302 48 V C -0.085 175.984 176.094 -0.041 0.000 1.038 48 V CA -0.411 61.855 62.300 -0.058 0.000 0.887 48 V CB 1.994 33.835 31.823 0.029 0.000 0.991 48 V HN 0.929 nan 8.190 nan 0.000 0.434 49 T N 3.247 117.820 114.554 0.032 0.000 2.841 49 T HA 0.726 5.077 4.350 0.002 0.000 0.285 49 T C -0.310 174.477 174.700 0.145 0.000 0.991 49 T CA -0.334 61.812 62.100 0.077 0.000 0.966 49 T CB 1.661 70.537 68.868 0.013 0.000 0.962 49 T HN 1.000 nan 8.240 nan 0.000 0.438 50 A N 3.796 126.747 122.820 0.218 0.000 2.304 50 A HA 0.815 5.136 4.320 0.002 0.000 0.314 50 A C -0.504 177.109 177.584 0.049 0.000 1.187 50 A CA -0.679 51.447 52.037 0.149 0.000 0.810 50 A CB 0.232 19.363 19.000 0.218 0.000 1.183 50 A HN 0.873 nan 8.150 nan 0.000 0.487 51 I N 4.989 125.550 120.570 -0.016 0.000 2.420 51 I HA 0.300 4.472 4.170 0.002 0.000 0.282 51 I C -2.354 173.659 176.117 -0.173 0.000 1.019 51 I CA -2.136 59.119 61.300 -0.074 0.000 1.130 51 I CB 2.326 40.310 38.000 -0.027 0.000 1.262 51 I HN 0.444 nan 8.210 nan 0.000 0.454 52 P HA 0.036 nan 4.420 nan 0.000 0.276 52 P C -0.837 176.340 177.300 -0.206 0.000 1.230 52 P CA -0.008 62.720 63.100 -0.621 0.000 0.776 52 P CB 1.386 31.976 31.700 -1.850 0.000 0.888 53 D N 3.675 124.119 120.400 0.072 0.000 2.514 53 D HA 0.161 4.802 4.640 0.002 0.000 0.267 53 D C 1.416 177.766 176.300 0.084 0.000 1.165 53 D CA -0.657 53.362 54.000 0.033 0.000 0.958 53 D CB -0.419 40.423 40.800 0.069 0.000 0.992 53 D HN 0.179 nan 8.370 nan 0.000 0.506 54 I N 1.464 122.136 120.570 0.169 0.000 2.145 54 I HA -0.377 3.795 4.170 0.002 0.000 0.244 54 I C 2.395 178.609 176.117 0.160 0.000 1.075 54 I CA 1.455 62.953 61.300 0.329 0.000 1.332 54 I CB -0.264 37.894 38.000 0.263 0.000 1.033 54 I HN 0.344 nan 8.210 nan 0.000 0.410 55 A N 1.000 123.847 122.820 0.044 0.000 1.903 55 A HA -0.209 4.112 4.320 0.002 0.000 0.219 55 A C 2.080 179.586 177.584 -0.130 0.000 1.191 55 A CA 1.766 53.794 52.037 -0.016 0.000 0.638 55 A CB -0.486 18.491 19.000 -0.037 0.000 0.823 55 A HN 0.476 nan 8.150 nan 0.000 0.451 56 R N -0.629 119.715 120.500 -0.259 0.000 2.633 56 R HA 0.170 4.511 4.340 0.002 0.000 0.348 56 R C -0.360 175.319 176.300 -1.035 0.000 1.100 56 R CA 0.273 56.039 56.100 -0.557 0.000 1.068 56 R CB -0.313 29.773 30.300 -0.355 0.000 1.351 56 R HN 0.889 nan 8.270 nan 0.000 0.575 57 H N -0.786 117.933 119.070 -0.585 0.000 2.207 57 H HA -0.208 4.349 4.556 0.002 0.000 0.325 57 H C -0.799 173.418 175.328 -1.851 0.000 0.959 57 H CA 1.079 56.155 56.048 -1.620 0.000 1.085 57 H CB -1.992 27.076 29.762 -1.156 0.000 1.582 57 H HN 0.153 nan 8.280 nan 0.000 0.361 58 T N 0.283 114.092 114.554 -1.242 0.000 2.912 58 T HA 0.526 4.878 4.350 0.002 0.000 0.299 58 T C -0.869 173.819 174.700 -0.019 0.000 1.052 58 T CA -1.126 60.679 62.100 -0.491 0.000 0.996 58 T CB 1.296 69.970 68.868 -0.323 0.000 1.070 58 T HN 0.433 nan 8.240 nan 0.000 0.465 59 L N 4.433 125.758 121.223 0.170 0.000 2.295 59 L HA 0.608 4.949 4.340 0.002 0.000 0.285 59 L C -0.957 175.864 176.870 -0.082 0.000 1.035 59 L CA -0.221 54.712 54.840 0.154 0.000 0.806 59 L CB 0.931 43.092 42.059 0.170 0.000 1.214 59 L HN 0.785 nan 8.230 nan 0.000 0.426 60 H N 5.679 124.741 119.070 -0.014 0.000 2.597 60 H HA 0.477 5.035 4.556 0.002 0.000 0.303 60 H C -0.541 174.809 175.328 0.037 0.000 1.057 60 H CA -0.390 55.664 56.048 0.011 0.000 1.261 60 H CB 0.753 30.499 29.762 -0.027 0.000 1.397 60 H HN 0.366 nan 8.280 nan 0.000 0.461 61 I N 3.058 123.716 120.570 0.146 0.000 2.336 61 I HA 0.166 4.337 4.170 0.002 0.000 0.292 61 I C 0.163 176.415 176.117 0.225 0.000 0.991 61 I CA -0.471 60.931 61.300 0.170 0.000 1.227 61 I CB 1.063 39.149 38.000 0.144 0.000 1.366 61 I HN 0.647 nan 8.210 nan 0.000 0.466 62 N N 6.784 125.583 118.700 0.164 0.000 2.314 62 N HA 0.643 5.384 4.740 0.002 0.000 0.304 62 N C -1.641 173.948 175.510 0.131 0.000 1.073 62 N CA -0.457 52.681 53.050 0.147 0.000 0.822 62 N CB 1.581 40.105 38.487 0.063 0.000 1.280 62 N HN 0.457 nan 8.380 nan 0.000 0.489 63 L N 1.596 122.916 121.223 0.161 0.000 2.385 63 L HA 0.461 4.802 4.340 0.002 0.000 0.273 63 L C 0.268 177.199 176.870 0.103 0.000 0.990 63 L CA -1.072 53.840 54.840 0.120 0.000 0.821 63 L CB 1.799 43.955 42.059 0.161 0.000 1.279 63 L HN 0.619 nan 8.230 nan 0.000 0.412 64 S N 1.942 117.688 115.700 0.077 0.000 2.566 64 S HA 0.148 4.620 4.470 0.002 0.000 0.280 64 S C 1.406 176.102 174.600 0.161 0.000 1.343 64 S CA 0.311 58.609 58.200 0.163 0.000 1.036 64 S CB 1.375 64.715 63.200 0.233 0.000 0.866 64 S HN 0.740 nan 8.310 nan 0.000 0.526 65 A N 4.230 127.152 122.820 0.171 0.000 1.927 65 A HA -0.013 4.308 4.320 0.002 0.000 0.220 65 A C 2.235 179.887 177.584 0.113 0.000 1.185 65 A CA 2.135 54.243 52.037 0.119 0.000 0.639 65 A CB -1.802 17.258 19.000 0.100 0.000 0.820 65 A HN 1.283 nan 8.150 nan 0.000 0.451 66 G N -0.924 107.964 108.800 0.147 0.000 2.498 66 G HA2 -0.029 3.932 3.960 0.002 0.000 0.219 66 G HA3 -0.029 3.932 3.960 0.002 0.000 0.219 66 G C 1.306 176.296 174.900 0.151 0.000 1.119 66 G CA 0.967 46.166 45.100 0.165 0.000 0.766 66 G HN 0.477 nan 8.290 nan 0.000 0.552 67 L N -0.572 120.708 121.223 0.095 0.000 2.616 67 L HA 0.265 4.606 4.340 0.002 0.000 0.229 67 L C 2.265 179.099 176.870 -0.059 0.000 1.110 67 L CA 0.002 54.860 54.840 0.030 0.000 0.884 67 L CB 0.333 42.426 42.059 0.057 0.000 1.115 67 L HN 0.086 nan 8.230 nan 0.000 0.481 68 E N 1.083 121.270 120.200 -0.021 0.000 2.265 68 E HA -0.155 4.196 4.350 0.002 0.000 0.196 68 E C -0.851 175.681 176.600 -0.114 0.000 0.996 68 E CA 1.045 57.438 56.400 -0.012 0.000 0.832 68 E CB -0.469 29.257 29.700 0.042 0.000 0.756 68 E HN 0.315 nan 8.360 nan 0.000 0.491 69 P HA -0.042 nan 4.420 nan 0.000 0.242 69 P C -0.357 176.703 177.300 -0.401 0.000 1.197 69 P CA 0.745 63.615 63.100 -0.382 0.000 0.765 69 P CB 0.393 31.698 31.700 -0.658 0.000 0.936 70 V N -5.743 113.961 119.914 -0.350 0.000 2.792 70 V HA 0.590 4.711 4.120 0.002 0.000 0.360 70 V C 1.350 177.371 176.094 -0.122 0.000 1.306 70 V CA -0.083 62.094 62.300 -0.206 0.000 1.245 70 V CB -0.293 31.426 31.823 -0.173 0.000 1.382 70 V HN -0.106 nan 8.190 nan 0.000 0.636 71 A N 1.471 124.220 122.820 -0.118 0.000 1.883 71 A HA 0.045 4.366 4.320 0.002 0.000 0.217 71 A C 2.449 179.912 177.584 -0.203 0.000 1.186 71 A CA 2.543 54.481 52.037 -0.165 0.000 0.624 71 A CB -0.672 18.227 19.000 -0.167 0.000 0.822 71 A HN 1.262 nan 8.150 nan 0.000 0.444 72 A N -0.340 122.394 122.820 -0.144 0.000 1.873 72 A HA -0.247 4.074 4.320 0.002 0.000 0.218 72 A C 1.980 179.519 177.584 -0.076 0.000 1.193 72 A CA 1.830 53.801 52.037 -0.110 0.000 0.629 72 A CB -0.680 18.283 19.000 -0.061 0.000 0.826 72 A HN 0.604 nan 8.150 nan 0.000 0.447 73 E N -0.806 119.364 120.200 -0.050 0.000 2.085 73 E HA -0.208 4.143 4.350 0.002 0.000 0.194 73 E C 2.204 178.792 176.600 -0.019 0.000 0.994 73 E CA 1.439 57.828 56.400 -0.019 0.000 0.801 73 E CB -0.379 29.323 29.700 0.004 0.000 0.743 73 E HN 0.701 nan 8.360 nan 0.000 0.453 74 C N 0.623 119.900 119.300 -0.038 0.000 2.432 74 C HA -0.100 4.362 4.460 0.002 0.000 0.277 74 C C 2.747 177.721 174.990 -0.027 0.000 1.249 74 C CA 0.332 59.335 59.018 -0.024 0.000 1.725 74 C CB -1.021 26.697 27.740 -0.037 0.000 2.028 74 C HN 0.393 nan 8.230 nan 0.000 0.477 75 L N 1.020 122.193 121.223 -0.084 0.000 2.042 75 L HA -0.191 4.150 4.340 0.002 0.000 0.210 75 L C 2.881 179.750 176.870 -0.002 0.000 1.076 75 L CA 1.687 56.486 54.840 -0.067 0.000 0.749 75 L CB -0.767 41.201 42.059 -0.151 0.000 0.893 75 L HN 0.362 nan 8.230 nan 0.000 0.432 76 A N 0.024 122.838 122.820 -0.010 0.000 1.902 76 A HA -0.217 4.105 4.320 0.002 0.000 0.217 76 A C 2.321 179.915 177.584 0.017 0.000 1.181 76 A CA 1.660 53.703 52.037 0.010 0.000 0.623 76 A CB -0.319 18.683 19.000 0.004 0.000 0.818 76 A HN 0.315 nan 8.150 nan 0.000 0.443 77 K N -1.067 119.340 120.400 0.012 0.000 2.002 77 K HA -0.114 4.207 4.320 0.002 0.000 0.209 77 K C 2.127 178.726 176.600 -0.000 0.000 1.048 77 K CA 1.564 57.852 56.287 0.002 0.000 0.930 77 K CB -0.300 32.206 32.500 0.010 0.000 0.714 77 K HN 0.316 nan 8.250 nan 0.000 0.438 78 M N 1.103 120.735 119.600 0.052 0.000 2.106 78 M HA -0.167 4.315 4.480 0.002 0.000 0.259 78 M C 2.411 178.825 176.300 0.190 0.000 1.068 78 M CA 1.894 57.276 55.300 0.138 0.000 1.100 78 M CB -1.247 31.492 32.600 0.232 0.000 1.351 78 M HN 0.178 nan 8.290 nan 0.000 0.404 79 S N -0.473 115.318 115.700 0.151 0.000 2.423 79 S HA -0.063 4.408 4.470 0.002 0.000 0.231 79 S C 1.923 176.577 174.600 0.090 0.000 1.014 79 S CA 0.660 58.961 58.200 0.168 0.000 0.965 79 S CB -0.394 62.880 63.200 0.124 0.000 0.785 79 S HN 0.497 nan 8.310 nan 0.000 0.495 80 R N 0.065 120.570 120.500 0.008 0.000 2.161 80 R HA 0.249 4.590 4.340 0.002 0.000 0.213 80 R C 2.202 178.416 176.300 -0.144 0.000 1.055 80 R CA 0.720 56.791 56.100 -0.049 0.000 0.996 80 R CB -0.453 29.816 30.300 -0.051 0.000 0.901 80 R HN 0.388 nan 8.270 nan 0.000 0.456 81 L N -0.089 120.992 121.223 -0.237 0.000 2.093 81 L HA -0.027 4.314 4.340 0.002 0.000 0.208 81 L C 1.088 177.587 176.870 -0.618 0.000 1.085 81 L CA 1.814 56.350 54.840 -0.507 0.000 0.755 81 L CB -0.101 41.498 42.059 -0.767 0.000 0.904 81 L HN -0.030 nan 8.230 nan 0.000 0.435 82 F N -0.361 119.566 119.950 -0.039 0.000 2.695 82 F HA 0.250 4.778 4.527 0.003 0.000 0.303 82 F C 0.727 176.526 175.800 -0.001 0.000 1.091 82 F CA -0.345 57.650 58.000 -0.008 0.000 1.300 82 F CB -0.551 38.508 39.000 0.099 0.000 1.071 82 F HN 0.068 nan 8.300 nan 0.000 0.578 83 D N 1.212 121.659 120.400 0.079 0.000 2.697 83 D HA -0.212 4.429 4.640 0.002 0.000 0.238 83 D C 0.810 177.179 176.300 0.116 0.000 1.152 83 D CA 0.386 54.410 54.000 0.040 0.000 0.666 83 D CB -0.984 39.782 40.800 -0.056 0.000 1.037 83 D HN 0.350 nan 8.370 nan 0.000 0.423 84 L N 0.023 121.364 121.223 0.197 0.000 2.478 84 L HA -0.119 4.222 4.340 0.002 0.000 0.223 84 L C 2.493 179.472 176.870 0.180 0.000 1.140 84 L CA 0.988 55.984 54.840 0.259 0.000 0.842 84 L CB -0.361 41.874 42.059 0.294 0.000 0.953 84 L HN 0.264 nan 8.230 nan 0.000 0.452 85 Q N -0.301 119.566 119.800 0.111 0.000 2.331 85 Q HA -0.037 4.304 4.340 0.002 0.000 0.203 85 Q C 1.235 177.254 176.000 0.031 0.000 0.944 85 Q CA 0.254 56.102 55.803 0.075 0.000 0.892 85 Q CB -0.981 27.795 28.738 0.063 0.000 0.983 85 Q HN 0.337 nan 8.270 nan 0.000 0.482 86 C N 2.440 121.743 119.300 0.006 0.000 2.550 86 C HA 0.075 4.537 4.460 0.002 0.000 0.406 86 C C 0.156 175.064 174.990 -0.137 0.000 1.366 86 C CA 0.111 59.067 59.018 -0.104 0.000 1.712 86 C CB -0.736 26.907 27.740 -0.161 0.000 2.613 86 C HN 0.640 nan 8.230 nan 0.000 0.608 87 N N 5.527 124.079 118.700 -0.248 0.000 2.626 87 N HA 0.339 5.080 4.740 0.002 0.000 0.242 87 N C -1.697 173.626 175.510 -0.312 0.000 1.005 87 N CA -1.897 51.026 53.050 -0.212 0.000 0.905 87 N CB 1.423 39.800 38.487 -0.182 0.000 1.128 87 N HN 0.410 nan 8.380 nan 0.000 0.512 88 P HA -0.161 nan 4.420 nan 0.000 0.217 88 P C 0.928 178.072 177.300 -0.260 0.000 1.148 88 P CA 1.387 64.315 63.100 -0.287 0.000 0.834 88 P CB 0.556 32.143 31.700 -0.189 0.000 0.783 89 Q N -0.857 118.829 119.800 -0.190 0.000 2.020 89 Q HA -0.129 4.213 4.340 0.002 0.000 0.202 89 Q C 2.168 178.067 176.000 -0.168 0.000 0.982 89 Q CA 1.459 57.174 55.803 -0.146 0.000 0.838 89 Q CB -0.782 27.899 28.738 -0.095 0.000 0.899 89 Q HN 0.257 nan 8.270 nan 0.000 0.423 90 I N -0.458 119.987 120.570 -0.209 0.000 2.179 90 I HA -0.255 3.916 4.170 0.002 0.000 0.242 90 I C 1.996 177.895 176.117 -0.363 0.000 1.088 90 I CA 0.875 62.055 61.300 -0.200 0.000 1.357 90 I CB -0.350 37.544 38.000 -0.176 0.000 1.051 90 I HN 0.064 nan 8.210 nan 0.000 0.409 91 V N 0.999 120.507 119.914 -0.676 0.000 2.307 91 V HA -0.219 3.903 4.120 0.002 0.000 0.245 91 V C 2.129 177.998 176.094 -0.374 0.000 1.045 91 V CA 1.796 63.594 62.300 -0.837 0.000 1.024 91 V CB -0.819 30.290 31.823 -1.190 0.000 0.651 91 V HN 0.433 nan 8.190 nan 0.000 0.449 92 N N 0.875 119.393 118.700 -0.304 0.000 2.244 92 N HA -0.090 4.651 4.740 0.002 0.000 0.183 92 N C 1.875 177.326 175.510 -0.098 0.000 1.016 92 N CA 1.517 54.456 53.050 -0.185 0.000 0.866 92 N CB -0.441 37.939 38.487 -0.177 0.000 0.980 92 N HN 0.538 nan 8.380 nan 0.000 0.430 93 G N 0.591 109.342 108.800 -0.081 0.000 2.404 93 G HA2 -0.120 3.841 3.960 0.002 0.000 0.215 93 G HA3 -0.120 3.841 3.960 0.002 0.000 0.215 93 G C 1.617 176.542 174.900 0.042 0.000 1.174 93 G CA 0.944 46.034 45.100 -0.017 0.000 0.780 93 G HN 0.403 nan 8.290 nan 0.000 0.537 94 A N 0.127 122.996 122.820 0.081 0.000 2.015 94 A HA 0.224 4.545 4.320 0.002 0.000 0.219 94 A C 2.345 180.067 177.584 0.229 0.000 1.163 94 A CA 0.924 53.086 52.037 0.208 0.000 0.646 94 A CB -0.224 19.038 19.000 0.437 0.000 0.806 94 A HN 0.360 nan 8.150 nan 0.000 0.448 95 L N -2.025 119.285 121.223 0.145 0.000 2.249 95 L HA 0.228 4.570 4.340 0.002 0.000 0.207 95 L C 1.788 178.742 176.870 0.140 0.000 1.090 95 L CA 0.534 55.472 54.840 0.164 0.000 0.802 95 L CB -0.742 41.322 42.059 0.008 0.000 0.947 95 L HN 0.629 nan 8.230 nan 0.000 0.453 96 G N 1.513 110.348 108.800 0.059 0.000 2.509 96 G HA2 -0.426 3.535 3.960 0.002 0.000 0.259 96 G HA3 -0.426 3.535 3.960 0.002 0.000 0.259 96 G C 0.640 175.547 174.900 0.011 0.000 1.169 96 G CA 0.534 45.664 45.100 0.050 0.000 0.953 96 G HN 0.385 nan 8.290 nan 0.000 0.563 97 R N 0.151 120.680 120.500 0.048 0.000 2.127 97 R HA 0.124 4.466 4.340 0.002 0.000 0.238 97 R C 2.569 178.875 176.300 0.011 0.000 1.134 97 R CA 2.381 58.501 56.100 0.033 0.000 0.975 97 R CB -0.917 29.424 30.300 0.068 0.000 0.865 97 R HN 1.059 nan 8.270 nan 0.000 0.447 98 L N 0.677 121.934 121.223 0.056 0.000 2.051 98 L HA -0.065 4.276 4.340 0.002 0.000 0.214 98 L C 1.951 178.622 176.870 -0.333 0.000 1.076 98 L CA 2.460 57.300 54.840 -0.000 0.000 0.758 98 L CB -0.950 41.126 42.059 0.028 0.000 0.890 98 L HN 0.490 nan 8.230 nan 0.000 0.433 99 G N -2.747 105.740 108.800 -0.522 0.000 3.277 99 G HA2 0.255 4.216 3.960 0.002 0.000 0.243 99 G HA3 0.255 4.216 3.960 0.002 0.000 0.243 99 G C 1.399 176.066 174.900 -0.389 0.000 1.107 99 G CA 0.355 44.890 45.100 -0.943 0.000 0.771 99 G HN 0.561 nan 8.290 nan 0.000 0.544 100 A N 0.887 123.583 122.820 -0.206 0.000 2.076 100 A HA 0.241 4.562 4.320 0.002 0.000 0.220 100 A C 2.617 180.154 177.584 -0.079 0.000 1.160 100 A CA 2.052 54.025 52.037 -0.107 0.000 0.653 100 A CB -0.312 18.657 19.000 -0.052 0.000 0.801 100 A HN 0.604 nan 8.150 nan 0.000 0.455 101 A N -0.230 122.542 122.820 -0.081 0.000 1.840 101 A HA 0.029 4.350 4.320 0.002 0.000 0.214 101 A C 1.499 179.059 177.584 -0.039 0.000 1.198 101 A CA 0.914 52.934 52.037 -0.029 0.000 0.608 101 A CB -0.069 18.937 19.000 0.010 0.000 0.839 101 A HN 0.446 nan 8.150 nan 0.000 0.443 102 R N -0.695 119.769 120.500 -0.061 0.000 2.443 102 R HA 0.286 4.628 4.340 0.002 0.000 0.287 102 R C -2.551 173.690 176.300 -0.098 0.000 1.425 102 R CA -1.548 54.493 56.100 -0.097 0.000 1.300 102 R CB 1.111 31.291 30.300 -0.199 0.000 1.129 102 R HN 0.210 nan 8.270 nan 0.000 0.577 103 P HA -0.046 nan 4.420 nan 0.000 0.229 103 P C 1.197 178.377 177.300 -0.200 0.000 1.160 103 P CA 0.783 63.804 63.100 -0.132 0.000 0.777 103 P CB 0.412 32.047 31.700 -0.109 0.000 0.814 104 G N -0.631 108.033 108.800 -0.226 0.000 2.985 104 G HA2 -0.025 3.936 3.960 0.002 0.000 0.209 104 G HA3 -0.025 3.936 3.960 0.002 0.000 0.209 104 G C 0.431 174.998 174.900 -0.556 0.000 1.165 104 G CA -0.126 44.775 45.100 -0.331 0.000 0.776 104 G HN 0.189 nan 8.290 nan 0.000 0.541 105 L N 1.611 122.496 121.223 -0.564 0.000 2.559 105 L HA 0.249 4.591 4.340 0.002 0.000 0.274 105 L C -0.325 176.127 176.870 -0.697 0.000 1.205 105 L CA 0.688 55.004 54.840 -0.874 0.000 0.907 105 L CB 0.271 41.776 42.059 -0.922 0.000 1.153 105 L HN 0.075 nan 8.230 nan 0.000 0.490 106 R N 3.991 124.102 120.500 -0.648 0.000 2.919 106 R HA 0.481 4.822 4.340 0.002 0.000 0.260 106 R C -1.044 175.119 176.300 -0.228 0.000 1.067 106 R CA -1.145 54.711 56.100 -0.406 0.000 1.003 106 R CB 1.223 31.147 30.300 -0.627 0.000 1.192 106 R HN 0.491 nan 8.270 nan 0.000 0.488 107 L N 4.615 125.724 121.223 -0.191 0.000 2.268 107 L HA 0.400 4.741 4.340 0.002 0.000 0.289 107 L C -2.159 174.526 176.870 -0.308 0.000 1.064 107 L CA -1.936 52.713 54.840 -0.319 0.000 0.824 107 L CB 0.751 42.517 42.059 -0.488 0.000 1.202 107 L HN 0.326 nan 8.230 nan 0.000 0.433 108 P HA 0.199 nan 4.420 nan 0.000 0.275 108 P C 0.007 177.080 177.300 -0.379 0.000 1.276 108 P CA -0.018 62.810 63.100 -0.453 0.000 0.782 108 P CB 0.974 32.187 31.700 -0.812 0.000 0.851 109 G N 2.986 111.586 108.800 -0.333 0.000 2.975 109 G HA2 0.472 4.433 3.960 0.002 0.000 0.159 109 G HA3 0.472 4.433 3.960 0.002 0.000 0.159 109 G C -0.002 174.726 174.900 -0.287 0.000 1.525 109 G CA -0.008 44.910 45.100 -0.302 0.000 1.075 109 G HN 0.705 nan 8.290 nan 0.000 0.574 110 C N -4.170 114.976 119.300 -0.256 0.000 3.295 110 C HA 0.769 5.231 4.460 0.002 0.000 0.370 110 C C 0.934 175.814 174.990 -0.184 0.000 1.974 110 C CA -0.128 58.758 59.018 -0.221 0.000 1.282 110 C CB 1.140 28.758 27.740 -0.203 0.000 2.380 110 C HN 0.538 nan 8.230 nan 0.000 0.443 111 V N 0.712 120.546 119.914 -0.133 0.000 3.572 111 V HA 0.305 4.427 4.120 0.002 0.000 0.260 111 V C -0.496 175.580 176.094 -0.030 0.000 1.324 111 V CA 1.637 63.893 62.300 -0.073 0.000 1.068 111 V CB 0.250 32.050 31.823 -0.038 0.000 0.837 111 V HN 0.988 nan 8.190 nan 0.000 0.450 112 D N -1.334 119.042 120.400 -0.040 0.000 2.763 112 D HA 0.489 5.130 4.640 0.002 0.000 0.235 112 D C 0.689 177.009 176.300 0.033 0.000 1.334 112 D CA 0.348 54.367 54.000 0.030 0.000 0.950 112 D CB 1.904 42.749 40.800 0.075 0.000 1.433 112 D HN 0.060 nan 8.370 nan 0.000 0.580 113 A N 3.358 126.231 122.820 0.088 0.000 2.024 113 A HA -0.106 4.216 4.320 0.002 0.000 0.220 113 A C 1.751 179.492 177.584 0.262 0.000 1.164 113 A CA 1.165 53.270 52.037 0.113 0.000 0.643 113 A CB -0.749 18.369 19.000 0.197 0.000 0.806 113 A HN 0.645 nan 8.150 nan 0.000 0.451 114 F N 0.627 120.666 119.950 0.148 0.000 2.084 114 F HA -0.080 4.452 4.527 0.008 0.000 0.296 114 F C 2.108 177.988 175.800 0.134 0.000 1.111 114 F CA 1.911 60.008 58.000 0.161 0.000 1.224 114 F CB -0.583 38.504 39.000 0.145 0.000 0.991 114 F HN 0.427 nan 8.300 nan 0.000 0.471 115 E N -0.066 120.077 120.200 -0.095 0.000 2.035 115 E HA -0.407 3.944 4.350 0.002 0.000 0.204 115 E C 2.274 178.655 176.600 -0.364 0.000 1.025 115 E CA 1.908 58.048 56.400 -0.433 0.000 0.835 115 E CB -0.441 28.857 29.700 -0.671 0.000 0.764 115 E HN 0.419 nan 8.360 nan 0.000 0.457 116 Q N 0.018 119.693 119.800 -0.210 0.000 2.217 116 Q HA -0.147 4.195 4.340 0.002 0.000 0.209 116 Q C 1.894 177.915 176.000 0.035 0.000 0.988 116 Q CA 2.084 57.828 55.803 -0.099 0.000 0.878 116 Q CB -0.917 27.739 28.738 -0.137 0.000 0.909 116 Q HN 0.426 nan 8.270 nan 0.000 0.424 117 G N -1.100 107.732 108.800 0.052 0.000 2.402 117 G HA2 -0.182 3.780 3.960 0.002 0.000 0.216 117 G HA3 -0.182 3.780 3.960 0.002 0.000 0.216 117 G C 1.396 176.211 174.900 -0.140 0.000 1.162 117 G CA 0.901 45.966 45.100 -0.058 0.000 0.777 117 G HN 0.324 nan 8.290 nan 0.000 0.539 118 V N 0.731 120.498 119.914 -0.246 0.000 2.626 118 V HA -0.085 4.036 4.120 0.002 0.000 0.252 118 V C 2.882 179.003 176.094 0.044 0.000 1.067 118 V CA 1.376 63.610 62.300 -0.109 0.000 1.081 118 V CB -0.356 31.439 31.823 -0.047 0.000 0.686 118 V HN 0.303 nan 8.190 nan 0.000 0.468 119 R N 0.349 120.873 120.500 0.041 0.000 2.075 119 R HA 0.026 4.367 4.340 0.002 0.000 0.226 119 R C 2.490 178.871 176.300 0.135 0.000 1.114 119 R CA 1.355 57.512 56.100 0.094 0.000 0.972 119 R CB -0.708 29.629 30.300 0.062 0.000 0.869 119 R HN 0.500 nan 8.270 nan 0.000 0.437 120 A N 1.794 124.717 122.820 0.172 0.000 1.883 120 A HA -0.145 4.176 4.320 0.002 0.000 0.217 120 A C 2.241 179.946 177.584 0.203 0.000 1.186 120 A CA 1.278 53.461 52.037 0.243 0.000 0.624 120 A CB -0.571 18.585 19.000 0.260 0.000 0.822 120 A HN 0.165 nan 8.150 nan 0.000 0.444 121 I N -0.474 120.166 120.570 0.118 0.000 2.286 121 I HA -0.243 3.929 4.170 0.002 0.000 0.248 121 I C 2.314 178.482 176.117 0.085 0.000 1.115 121 I CA 1.110 62.469 61.300 0.098 0.000 1.392 121 I CB -0.273 37.758 38.000 0.051 0.000 1.065 121 I HN 0.309 nan 8.210 nan 0.000 0.418 122 L N 0.103 121.372 121.223 0.076 0.000 2.109 122 L HA -0.035 4.306 4.340 0.002 0.000 0.207 122 L C 2.447 179.336 176.870 0.032 0.000 1.086 122 L CA 1.119 55.991 54.840 0.052 0.000 0.760 122 L CB -0.999 41.099 42.059 0.065 0.000 0.910 122 L HN 0.264 nan 8.230 nan 0.000 0.437 123 G N -0.313 108.522 108.800 0.059 0.000 2.740 123 G HA2 -0.137 3.824 3.960 0.002 0.000 0.208 123 G HA3 -0.137 3.824 3.960 0.002 0.000 0.208 123 G C 0.572 175.439 174.900 -0.054 0.000 1.148 123 G CA -0.106 45.004 45.100 0.016 0.000 0.795 123 G HN 0.370 nan 8.290 nan 0.000 0.526 124 Q N -0.526 119.252 119.800 -0.036 0.000 2.296 124 Q HA 0.400 4.742 4.340 0.002 0.000 0.262 124 Q C 0.712 176.588 176.000 -0.206 0.000 0.981 124 Q CA -0.655 55.057 55.803 -0.151 0.000 0.905 124 Q CB 1.339 30.050 28.738 -0.044 0.000 1.186 124 Q HN 0.065 nan 8.270 nan 0.000 0.399 125 L N 1.886 122.913 121.223 -0.326 0.000 3.461 125 L HA -0.347 3.994 4.340 0.002 0.000 0.094 125 L C 0.539 177.256 176.870 -0.255 0.000 4.424 125 L CA 2.281 56.947 54.840 -0.289 0.000 0.523 125 L CB -2.135 39.805 42.059 -0.198 0.000 3.542 125 L HN 0.625 nan 8.230 nan 0.000 0.792 126 V N 0.006 119.811 119.914 -0.181 0.000 3.524 126 V HA 0.358 4.479 4.120 0.002 0.000 0.303 126 V C 1.164 177.156 176.094 -0.170 0.000 1.130 126 V CA 0.024 62.233 62.300 -0.150 0.000 1.225 126 V CB 0.237 31.999 31.823 -0.103 0.000 1.056 126 V HN 1.131 nan 8.190 nan 0.000 0.495 127 S N 1.118 116.733 115.700 -0.142 0.000 2.624 127 S HA 0.314 4.785 4.470 0.002 0.000 0.263 127 S C 0.891 175.415 174.600 -0.127 0.000 1.287 127 S CA -0.058 58.058 58.200 -0.141 0.000 0.990 127 S CB 1.226 64.357 63.200 -0.115 0.000 0.950 127 S HN 0.954 nan 8.310 nan 0.000 0.561 128 V N 1.553 121.384 119.914 -0.138 0.000 2.392 128 V HA -0.171 3.951 4.120 0.002 0.000 0.249 128 V C 2.951 178.984 176.094 -0.102 0.000 1.059 128 V CA 2.302 64.521 62.300 -0.136 0.000 1.051 128 V CB -1.898 29.819 31.823 -0.177 0.000 0.658 128 V HN 0.992 nan 8.190 nan 0.000 0.455 129 A N -0.655 122.109 122.820 -0.092 0.000 1.858 129 A HA -0.246 4.075 4.320 0.002 0.000 0.216 129 A C 2.218 179.769 177.584 -0.054 0.000 1.190 129 A CA 2.213 54.209 52.037 -0.068 0.000 0.617 129 A CB -0.580 18.383 19.000 -0.063 0.000 0.827 129 A HN 0.389 nan 8.150 nan 0.000 0.443 130 M N 0.170 119.734 119.600 -0.061 0.000 2.080 130 M HA -0.108 4.373 4.480 0.002 0.000 0.260 130 M C 2.322 178.599 176.300 -0.039 0.000 1.068 130 M CA 1.638 56.907 55.300 -0.051 0.000 1.109 130 M CB -1.428 31.134 32.600 -0.064 0.000 1.342 130 M HN 0.451 nan 8.290 nan 0.000 0.405 131 A N -0.387 122.405 122.820 -0.047 0.000 1.865 131 A HA -0.088 4.234 4.320 0.002 0.000 0.217 131 A C 2.369 179.954 177.584 0.002 0.000 1.191 131 A CA 2.672 54.694 52.037 -0.025 0.000 0.623 131 A CB -1.344 17.635 19.000 -0.036 0.000 0.826 131 A HN 0.574 nan 8.150 nan 0.000 0.444 132 A N -0.347 122.469 122.820 -0.007 0.000 1.940 132 A HA -0.205 4.116 4.320 0.002 0.000 0.219 132 A C 2.150 179.748 177.584 0.023 0.000 1.176 132 A CA 2.142 54.188 52.037 0.015 0.000 0.631 132 A CB -0.472 18.526 19.000 -0.004 0.000 0.814 132 A HN 0.614 nan 8.150 nan 0.000 0.446 133 K N -0.873 119.529 120.400 0.003 0.000 2.025 133 K HA -0.128 4.193 4.320 0.002 0.000 0.207 133 K C 1.922 178.527 176.600 0.009 0.000 1.049 133 K CA 1.504 57.792 56.287 0.002 0.000 0.933 133 K CB -0.306 32.188 32.500 -0.011 0.000 0.714 133 K HN 0.302 nan 8.250 nan 0.000 0.438 134 L N 1.626 122.854 121.223 0.008 0.000 2.046 134 L HA -0.136 4.206 4.340 0.002 0.000 0.208 134 L C 2.062 178.953 176.870 0.035 0.000 1.077 134 L CA 2.011 56.860 54.840 0.015 0.000 0.747 134 L CB -0.970 41.095 42.059 0.009 0.000 0.896 134 L HN 0.258 nan 8.230 nan 0.000 0.432 135 T N -0.200 114.388 114.554 0.058 0.000 2.708 135 T HA -0.162 4.189 4.350 0.002 0.000 0.266 135 T C 1.924 176.670 174.700 0.076 0.000 1.037 135 T CA 1.376 63.536 62.100 0.100 0.000 1.146 135 T CB -0.616 68.352 68.868 0.166 0.000 0.865 135 T HN 0.481 nan 8.240 nan 0.000 0.435 136 A N 1.878 124.739 122.820 0.069 0.000 1.948 136 A HA -0.182 4.139 4.320 0.002 0.000 0.220 136 A C 2.388 179.977 177.584 0.008 0.000 1.177 136 A CA 1.549 53.615 52.037 0.049 0.000 0.636 136 A CB -0.564 18.461 19.000 0.041 0.000 0.815 136 A HN 0.405 nan 8.150 nan 0.000 0.449 137 R N -0.808 119.694 120.500 0.002 0.000 2.096 137 R HA -0.084 4.257 4.340 0.002 0.000 0.235 137 R C 2.030 178.307 176.300 -0.039 0.000 1.127 137 R CA 1.460 57.547 56.100 -0.021 0.000 0.968 137 R CB -0.493 29.798 30.300 -0.015 0.000 0.861 137 R HN 0.442 nan 8.270 nan 0.000 0.440 138 V N 0.834 120.743 119.914 -0.008 0.000 2.307 138 V HA -0.204 3.918 4.120 0.002 0.000 0.245 138 V C 2.469 178.543 176.094 -0.033 0.000 1.045 138 V CA 1.865 64.180 62.300 0.026 0.000 1.024 138 V CB -0.714 31.150 31.823 0.068 0.000 0.651 138 V HN 0.371 nan 8.190 nan 0.000 0.449 139 A N -0.912 121.843 122.820 -0.108 0.000 1.940 139 A HA -0.273 4.048 4.320 0.002 0.000 0.219 139 A C 2.206 179.744 177.584 -0.076 0.000 1.176 139 A CA 1.744 53.693 52.037 -0.147 0.000 0.631 139 A CB -0.491 18.446 19.000 -0.106 0.000 0.814 139 A HN 0.494 nan 8.150 nan 0.000 0.446 140 Q N -1.149 118.608 119.800 -0.071 0.000 2.119 140 Q HA -0.120 4.221 4.340 0.002 0.000 0.201 140 Q C 2.039 177.954 176.000 -0.142 0.000 0.972 140 Q CA 1.383 57.141 55.803 -0.076 0.000 0.847 140 Q CB -0.390 28.310 28.738 -0.063 0.000 0.903 140 Q HN 0.610 nan 8.270 nan 0.000 0.433 141 L N -1.010 120.062 121.223 -0.252 0.000 2.179 141 L HA -0.080 4.261 4.340 0.002 0.000 0.208 141 L C 0.935 177.433 176.870 -0.621 0.000 1.096 141 L CA 1.664 56.203 54.840 -0.501 0.000 0.779 141 L CB -0.177 41.429 42.059 -0.755 0.000 0.922 141 L HN 0.096 nan 8.230 nan 0.000 0.443 142 Y N -1.154 119.118 120.300 -0.048 0.000 2.527 142 Y HA 0.505 5.049 4.550 -0.009 0.000 0.247 142 Y C 1.376 177.251 175.900 -0.041 0.000 1.138 142 Y CA -0.465 57.611 58.100 -0.041 0.000 1.228 142 Y CB -0.480 37.953 38.460 -0.045 0.000 1.252 142 Y HN 0.044 nan 8.280 nan 0.000 0.531 143 G N 0.453 109.282 108.800 0.049 0.000 2.503 143 G HA2 0.315 4.277 3.960 0.002 0.000 0.257 143 G HA3 0.315 4.277 3.960 0.002 0.000 0.257 143 G C -0.758 174.178 174.900 0.061 0.000 1.214 143 G CA -0.262 44.866 45.100 0.046 0.000 0.839 143 G HN 0.040 nan 8.290 nan 0.000 0.559 144 E N 0.215 120.463 120.200 0.080 0.000 2.227 144 E HA 0.274 4.626 4.350 0.002 0.000 0.282 144 E C 0.684 177.338 176.600 0.091 0.000 1.015 144 E CA -0.322 56.124 56.400 0.078 0.000 0.823 144 E CB 0.636 30.384 29.700 0.081 0.000 1.081 144 E HN 0.307 nan 8.360 nan 0.000 0.396 145 R N 2.665 123.213 120.500 0.079 0.000 2.583 145 R HA 0.421 4.762 4.340 0.002 0.000 0.268 145 R C -0.283 176.084 176.300 0.112 0.000 1.101 145 R CA -0.584 55.574 56.100 0.096 0.000 1.180 145 R CB 0.585 30.926 30.300 0.069 0.000 1.128 145 R HN 0.511 nan 8.270 nan 0.000 0.568 146 L N 1.493 122.804 121.223 0.147 0.000 2.322 146 L HA 0.204 4.546 4.340 0.002 0.000 0.281 146 L C 0.493 177.421 176.870 0.098 0.000 1.014 146 L CA -0.542 54.392 54.840 0.156 0.000 0.815 146 L CB 1.845 44.069 42.059 0.274 0.000 1.247 146 L HN 0.566 nan 8.230 nan 0.000 0.421 147 D N 0.119 120.545 120.400 0.043 0.000 2.117 147 D HA -0.160 4.481 4.640 0.002 0.000 0.198 147 D C 1.095 177.343 176.300 -0.087 0.000 0.982 147 D CA 1.204 55.197 54.000 -0.010 0.000 0.828 147 D CB 0.158 40.947 40.800 -0.018 0.000 0.967 147 D HN 0.475 nan 8.370 nan 0.000 0.464 148 D N -0.632 119.659 120.400 -0.181 0.000 2.269 148 D HA -0.049 4.593 4.640 0.002 0.000 0.208 148 D C -0.061 175.737 176.300 -0.838 0.000 0.963 148 D CA 0.660 54.351 54.000 -0.515 0.000 0.864 148 D CB 0.104 40.528 40.800 -0.628 0.000 0.936 148 D HN 0.254 nan 8.370 nan 0.000 0.505 149 F N -0.654 119.359 119.950 0.104 0.000 2.710 149 F HA 0.295 4.821 4.527 -0.002 0.000 0.345 149 F C -1.912 173.964 175.800 0.127 0.000 1.362 149 F CA -2.197 55.891 58.000 0.147 0.000 1.175 149 F CB 1.799 40.957 39.000 0.263 0.000 1.561 149 F HN -0.246 nan 8.300 nan 0.000 0.593 150 P HA -0.221 nan 4.420 nan 0.000 0.220 150 P C 1.573 178.916 177.300 0.071 0.000 1.144 150 P CA 1.396 64.549 63.100 0.090 0.000 0.800 150 P CB 0.236 31.958 31.700 0.038 0.000 0.772 151 E N -1.420 118.809 120.200 0.049 0.000 2.285 151 E HA -0.137 4.215 4.350 0.002 0.000 0.194 151 E C 0.022 176.513 176.600 -0.182 0.000 0.997 151 E CA 0.808 57.152 56.400 -0.093 0.000 0.845 151 E CB -0.610 28.984 29.700 -0.177 0.000 0.782 151 E HN 0.254 nan 8.360 nan 0.000 0.491 152 Y N 0.385 120.755 120.300 0.116 0.000 2.376 152 Y HA 0.550 5.099 4.550 -0.001 0.000 0.325 152 Y C 0.224 176.183 175.900 0.098 0.000 1.199 152 Y CA -1.090 57.070 58.100 0.099 0.000 1.206 152 Y CB 1.470 39.994 38.460 0.106 0.000 1.229 152 Y HN -0.067 nan 8.280 nan 0.000 0.480 153 I N 1.824 122.574 120.570 0.299 0.000 2.619 153 I HA 0.426 4.597 4.170 0.002 0.000 0.292 153 I C -1.085 175.155 176.117 0.204 0.000 1.100 153 I CA -0.527 60.889 61.300 0.195 0.000 1.043 153 I CB 0.885 38.957 38.000 0.120 0.000 1.239 153 I HN 0.599 nan 8.210 nan 0.000 0.420 154 C N 5.775 125.179 119.300 0.174 0.000 2.657 154 C HA 0.220 4.682 4.460 0.002 0.000 0.404 154 C C 0.283 175.399 174.990 0.210 0.000 1.291 154 C CA -0.287 58.844 59.018 0.190 0.000 2.218 154 C CB -0.013 27.826 27.740 0.164 0.000 2.687 154 C HN 0.594 nan 8.230 nan 0.000 0.634 155 F N 3.524 123.549 119.950 0.125 0.000 2.529 155 F HA 0.287 4.815 4.527 0.002 0.000 0.365 155 F C -1.687 174.214 175.800 0.168 0.000 1.102 155 F CA -1.494 56.590 58.000 0.140 0.000 1.271 155 F CB 0.253 39.333 39.000 0.135 0.000 1.120 155 F HN 0.454 nan 8.300 nan 0.000 0.579 156 P HA 0.012 nan 4.420 nan 0.000 0.264 156 P C -0.712 176.732 177.300 0.241 0.000 1.183 156 P CA 0.125 63.229 63.100 0.006 0.000 0.763 156 P CB 0.286 31.927 31.700 -0.098 0.000 0.807 157 T N 1.210 115.855 114.554 0.150 0.000 2.847 157 T HA 0.282 4.633 4.350 0.002 0.000 0.279 157 T C -1.896 172.746 174.700 -0.096 0.000 0.984 157 T CA -1.833 60.309 62.100 0.072 0.000 0.988 157 T CB 0.493 69.366 68.868 0.008 0.000 1.040 157 T HN 0.123 nan 8.240 nan 0.000 0.528 158 P HA -0.038 nan 4.420 nan 0.000 0.218 158 P C 1.488 178.632 177.300 -0.261 0.000 1.149 158 P CA 0.961 63.675 63.100 -0.642 0.000 0.817 158 P CB -0.030 31.163 31.700 -0.844 0.000 0.785 159 Q N -1.049 118.641 119.800 -0.183 0.000 2.226 159 Q HA -0.134 4.207 4.340 0.002 0.000 0.204 159 Q C 2.066 178.018 176.000 -0.081 0.000 0.975 159 Q CA 1.261 56.998 55.803 -0.109 0.000 0.866 159 Q CB -0.264 28.427 28.738 -0.078 0.000 0.915 159 Q HN 0.133 nan 8.270 nan 0.000 0.440 160 R N -0.186 120.269 120.500 -0.075 0.000 2.105 160 R HA 0.124 4.465 4.340 0.002 0.000 0.214 160 R C 1.893 178.064 176.300 -0.214 0.000 1.091 160 R CA 0.664 56.720 56.100 -0.073 0.000 1.007 160 R CB -0.083 30.224 30.300 0.011 0.000 0.912 160 R HN 0.157 nan 8.270 nan 0.000 0.450 161 L N -0.096 120.999 121.223 -0.215 0.000 2.217 161 L HA -0.010 4.332 4.340 0.002 0.000 0.211 161 L C 2.227 178.999 176.870 -0.165 0.000 1.107 161 L CA 1.060 55.737 54.840 -0.273 0.000 0.783 161 L CB -0.426 41.607 42.059 -0.044 0.000 0.919 161 L HN 0.231 nan 8.230 nan 0.000 0.442 162 A N 0.083 122.835 122.820 -0.114 0.000 1.933 162 A HA -0.102 4.220 4.320 0.002 0.000 0.218 162 A C 2.324 179.861 177.584 -0.079 0.000 1.175 162 A CA 1.621 53.608 52.037 -0.084 0.000 0.628 162 A CB -0.468 18.477 19.000 -0.091 0.000 0.814 162 A HN 0.378 nan 8.150 nan 0.000 0.444 163 A N -0.811 121.954 122.820 -0.092 0.000 2.251 163 A HA 0.612 4.934 4.320 0.002 0.000 0.209 163 A C 1.283 178.826 177.584 -0.068 0.000 1.187 163 A CA 0.641 52.641 52.037 -0.063 0.000 0.823 163 A CB -0.817 18.158 19.000 -0.041 0.000 0.846 163 A HN 0.906 nan 8.150 nan 0.000 0.486 164 A N 0.255 122.985 122.820 -0.151 0.000 2.448 164 A HA 0.353 4.675 4.320 0.002 0.000 0.239 164 A C -0.004 177.563 177.584 -0.027 0.000 1.080 164 A CA 0.024 51.964 52.037 -0.162 0.000 0.779 164 A CB 0.099 18.850 19.000 -0.416 0.000 1.026 164 A HN 0.309 nan 8.150 nan 0.000 0.499 165 D N 1.789 122.220 120.400 0.052 0.000 2.359 165 D HA 0.252 4.893 4.640 0.002 0.000 0.230 165 D C -1.506 174.830 176.300 0.060 0.000 1.118 165 D CA -1.882 52.151 54.000 0.055 0.000 0.844 165 D CB 1.238 42.082 40.800 0.074 0.000 1.059 165 D HN 0.179 nan 8.370 nan 0.000 0.493 166 P HA -0.218 nan 4.420 nan 0.000 0.217 166 P C 1.078 178.404 177.300 0.044 0.000 1.148 166 P CA 1.097 64.219 63.100 0.037 0.000 0.834 166 P CB 0.528 32.243 31.700 0.025 0.000 0.783 167 Q N -0.628 119.197 119.800 0.040 0.000 2.172 167 Q HA -0.010 4.331 4.340 0.002 0.000 0.200 167 Q C 2.342 178.370 176.000 0.046 0.000 0.964 167 Q CA 1.502 57.326 55.803 0.035 0.000 0.855 167 Q CB -0.944 27.810 28.738 0.026 0.000 0.918 167 Q HN 0.263 nan 8.270 nan 0.000 0.444 168 A N 0.587 123.449 122.820 0.070 0.000 1.873 168 A HA -0.092 4.229 4.320 0.002 0.000 0.215 168 A C 2.209 179.853 177.584 0.101 0.000 1.186 168 A CA 0.881 52.969 52.037 0.085 0.000 0.616 168 A CB -0.654 18.430 19.000 0.140 0.000 0.823 168 A HN 0.308 nan 8.150 nan 0.000 0.442 169 L N -0.535 120.772 121.223 0.139 0.000 2.141 169 L HA -0.172 4.169 4.340 0.002 0.000 0.209 169 L C 2.606 179.520 176.870 0.073 0.000 1.094 169 L CA 1.744 56.667 54.840 0.138 0.000 0.763 169 L CB -0.313 41.821 42.059 0.126 0.000 0.908 169 L HN 0.493 nan 8.230 nan 0.000 0.437 170 K N 0.690 121.122 120.400 0.053 0.000 2.026 170 K HA -0.184 4.138 4.320 0.002 0.000 0.208 170 K C 1.980 178.593 176.600 0.022 0.000 1.048 170 K CA 1.398 57.704 56.287 0.032 0.000 0.929 170 K CB -0.132 32.383 32.500 0.025 0.000 0.713 170 K HN 0.255 nan 8.250 nan 0.000 0.439 171 A N 0.937 123.770 122.820 0.022 0.000 2.225 171 A HA -0.046 4.275 4.320 0.002 0.000 0.215 171 A C 1.779 179.365 177.584 0.004 0.000 1.164 171 A CA 0.869 52.912 52.037 0.009 0.000 0.710 171 A CB -0.435 18.568 19.000 0.007 0.000 0.780 171 A HN 0.353 nan 8.150 nan 0.000 0.473 172 L N -1.655 119.576 121.223 0.012 0.000 2.558 172 L HA 0.221 4.562 4.340 0.002 0.000 0.225 172 L C 1.365 178.237 176.870 0.003 0.000 1.128 172 L CA 0.642 55.485 54.840 0.005 0.000 0.868 172 L CB 0.032 42.102 42.059 0.018 0.000 1.006 172 L HN 0.547 nan 8.230 nan 0.000 0.454 173 G N 1.168 109.970 108.800 0.004 0.000 2.337 173 G HA2 -0.131 3.831 3.960 0.002 0.000 0.134 173 G HA3 -0.131 3.831 3.960 0.002 0.000 0.134 173 G C -0.225 174.673 174.900 -0.003 0.000 1.052 173 G CA -0.012 45.086 45.100 -0.003 0.000 0.737 173 G HN 0.223 nan 8.290 nan 0.000 0.485 174 M N -1.325 118.278 119.600 0.004 0.000 2.421 174 M HA 0.763 5.244 4.480 0.002 0.000 0.287 174 M C -2.884 173.419 176.300 0.004 0.000 1.183 174 M CA -2.241 53.061 55.300 0.003 0.000 0.916 174 M CB 2.432 35.041 32.600 0.014 0.000 1.701 174 M HN -0.064 nan 8.290 nan 0.000 0.470 175 P HA -0.019 nan 4.420 nan 0.000 0.268 175 P C 0.465 177.769 177.300 0.007 0.000 1.208 175 P CA -0.317 62.782 63.100 -0.002 0.000 0.777 175 P CB 0.869 32.564 31.700 -0.008 0.000 0.875 176 L N 3.247 124.473 121.223 0.006 0.000 1.990 176 L HA -0.220 4.122 4.340 0.002 0.000 0.213 176 L C 2.412 179.290 176.870 0.012 0.000 1.072 176 L CA 2.080 56.926 54.840 0.011 0.000 0.755 176 L CB -0.973 41.091 42.059 0.008 0.000 0.889 176 L HN 0.325 nan 8.230 nan 0.000 0.432 177 K N -0.877 119.528 120.400 0.008 0.000 2.113 177 K HA -0.267 4.054 4.320 0.002 0.000 0.208 177 K C 2.266 178.876 176.600 0.017 0.000 1.047 177 K CA 1.673 57.965 56.287 0.009 0.000 0.928 177 K CB -0.281 32.221 32.500 0.003 0.000 0.716 177 K HN 0.237 nan 8.250 nan 0.000 0.446 178 R N 1.125 121.636 120.500 0.017 0.000 2.096 178 R HA -0.087 4.254 4.340 0.002 0.000 0.235 178 R C 2.031 178.352 176.300 0.036 0.000 1.127 178 R CA 1.554 57.669 56.100 0.025 0.000 0.968 178 R CB -0.370 29.941 30.300 0.017 0.000 0.861 178 R HN 0.184 nan 8.270 nan 0.000 0.440 179 A N 0.513 123.354 122.820 0.034 0.000 1.968 179 A HA -0.082 4.239 4.320 0.002 0.000 0.217 179 A C 1.822 179.432 177.584 0.042 0.000 1.169 179 A CA 1.367 53.428 52.037 0.040 0.000 0.638 179 A CB -0.366 18.658 19.000 0.040 0.000 0.812 179 A HN 0.524 nan 8.150 nan 0.000 0.446 180 E N -0.048 120.174 120.200 0.037 0.000 2.268 180 E HA -0.080 4.271 4.350 0.002 0.000 0.195 180 E C 2.140 178.781 176.600 0.069 0.000 0.995 180 E CA 0.732 57.156 56.400 0.040 0.000 0.836 180 E CB -0.210 29.503 29.700 0.021 0.000 0.763 180 E HN 0.646 nan 8.360 nan 0.000 0.491 181 A N 1.234 124.097 122.820 0.071 0.000 1.874 181 A HA -0.082 4.239 4.320 0.002 0.000 0.214 181 A C 2.176 179.843 177.584 0.138 0.000 1.189 181 A CA 0.631 52.734 52.037 0.110 0.000 0.615 181 A CB -0.473 18.576 19.000 0.082 0.000 0.830 181 A HN 0.097 nan 8.150 nan 0.000 0.443 182 L N -0.321 120.958 121.223 0.094 0.000 2.012 182 L HA -0.222 4.119 4.340 0.002 0.000 0.210 182 L C 2.539 179.480 176.870 0.119 0.000 1.073 182 L CA 1.548 56.443 54.840 0.092 0.000 0.748 182 L CB -0.720 41.376 42.059 0.060 0.000 0.891 182 L HN 0.377 nan 8.230 nan 0.000 0.431 183 I N -0.793 119.826 120.570 0.082 0.000 2.208 183 I HA -0.360 3.811 4.170 0.002 0.000 0.245 183 I C 2.642 178.805 176.117 0.077 0.000 1.097 183 I CA 1.579 62.913 61.300 0.056 0.000 1.363 183 I CB -0.489 37.528 38.000 0.028 0.000 1.051 183 I HN 0.328 nan 8.210 nan 0.000 0.413 184 H N 0.960 120.042 119.070 0.019 0.000 2.321 184 H HA -0.214 4.344 4.556 0.004 0.000 0.300 184 H C 1.968 177.312 175.328 0.026 0.000 1.087 184 H CA 1.815 57.852 56.048 -0.017 0.000 1.319 184 H CB -0.165 29.574 29.762 -0.037 0.000 1.379 184 H HN 0.153 nan 8.280 nan 0.000 0.501 185 L N 0.463 121.760 121.223 0.123 0.000 2.012 185 L HA -0.139 4.203 4.340 0.002 0.000 0.210 185 L C 2.512 179.538 176.870 0.259 0.000 1.073 185 L CA 2.083 57.044 54.840 0.201 0.000 0.748 185 L CB -1.309 40.882 42.059 0.220 0.000 0.891 185 L HN 0.422 nan 8.230 nan 0.000 0.431 186 A N -0.591 122.407 122.820 0.297 0.000 1.883 186 A HA -0.300 4.021 4.320 0.002 0.000 0.217 186 A C 2.146 179.677 177.584 -0.087 0.000 1.186 186 A CA 2.338 54.459 52.037 0.140 0.000 0.624 186 A CB -1.075 17.987 19.000 0.103 0.000 0.822 186 A HN 0.651 nan 8.150 nan 0.000 0.444 187 N N -0.163 118.471 118.700 -0.110 0.000 2.120 187 N HA -0.031 4.710 4.740 0.002 0.000 0.188 187 N C 1.904 177.299 175.510 -0.193 0.000 1.024 187 N CA 1.363 54.317 53.050 -0.160 0.000 0.852 187 N CB -0.298 38.085 38.487 -0.174 0.000 1.003 187 N HN 0.493 nan 8.380 nan 0.000 0.424 188 A N 0.980 123.638 122.820 -0.270 0.000 1.892 188 A HA -0.135 4.187 4.320 0.002 0.000 0.218 188 A C 2.305 179.863 177.584 -0.043 0.000 1.188 188 A CA 1.970 53.882 52.037 -0.209 0.000 0.631 188 A CB -1.227 17.671 19.000 -0.170 0.000 0.822 188 A HN 0.351 nan 8.150 nan 0.000 0.447 189 A N -0.457 122.358 122.820 -0.007 0.000 1.940 189 A HA -0.100 4.221 4.320 0.002 0.000 0.219 189 A C 2.194 179.730 177.584 -0.079 0.000 1.176 189 A CA 1.618 53.641 52.037 -0.024 0.000 0.631 189 A CB -0.620 18.272 19.000 -0.180 0.000 0.814 189 A HN 0.503 nan 8.150 nan 0.000 0.446 190 L N -0.415 120.738 121.223 -0.117 0.000 2.046 190 L HA -0.201 4.140 4.340 0.002 0.000 0.208 190 L C 2.578 179.413 176.870 -0.060 0.000 1.077 190 L CA 1.867 56.648 54.840 -0.098 0.000 0.747 190 L CB -0.546 41.450 42.059 -0.106 0.000 0.896 190 L HN 0.759 nan 8.230 nan 0.000 0.432 191 E N -0.142 120.024 120.200 -0.056 0.000 2.489 191 E HA 0.062 4.413 4.350 0.002 0.000 0.193 191 E C 1.227 177.823 176.600 -0.007 0.000 1.057 191 E CA 0.575 56.954 56.400 -0.035 0.000 0.866 191 E CB 0.206 29.879 29.700 -0.046 0.000 0.916 191 E HN 0.347 nan 8.360 nan 0.000 0.500 192 G N 1.490 110.295 108.800 0.007 0.000 2.136 192 G HA2 -0.337 3.624 3.960 0.002 0.000 0.242 192 G HA3 -0.337 3.624 3.960 0.002 0.000 0.242 192 G C 0.822 175.768 174.900 0.078 0.000 0.989 192 G CA 0.654 45.780 45.100 0.043 0.000 0.682 192 G HN 0.488 nan 8.290 nan 0.000 0.522 193 T N -2.268 112.338 114.554 0.087 0.000 3.188 193 T HA 0.548 4.899 4.350 0.002 0.000 0.250 193 T C 0.537 175.414 174.700 0.294 0.000 1.077 193 T CA 0.516 62.707 62.100 0.153 0.000 0.967 193 T CB 0.584 69.512 68.868 0.099 0.000 1.006 193 T HN 1.020 nan 8.240 nan 0.000 0.552 194 L N 2.084 123.469 121.223 0.270 0.000 2.318 194 L HA 0.566 4.907 4.340 0.002 0.000 0.277 194 L C -2.943 174.143 176.870 0.360 0.000 1.008 194 L CA -2.338 52.710 54.840 0.347 0.000 0.846 194 L CB 1.345 43.604 42.059 0.333 0.000 1.220 194 L HN -0.193 nan 8.230 nan 0.000 0.423 195 P HA 0.103 nan 4.420 nan 0.000 0.260 195 P C 0.231 177.879 177.300 0.580 0.000 1.207 195 P CA 0.186 63.523 63.100 0.395 0.000 0.780 195 P CB 0.409 32.286 31.700 0.295 0.000 0.789 196 M N 0.895 120.691 119.600 0.327 0.000 2.495 196 M HA 0.092 4.574 4.480 0.002 0.000 0.237 196 M C 0.724 177.163 176.300 0.231 0.000 1.131 196 M CA 0.699 56.181 55.300 0.303 0.000 1.032 196 M CB -0.413 32.306 32.600 0.198 0.000 1.513 196 M HN 0.249 nan 8.290 nan 0.000 0.488 197 T N 0.170 114.800 114.554 0.127 0.000 2.933 197 T HA 0.460 4.811 4.350 0.002 0.000 0.305 197 T C -0.663 173.860 174.700 -0.295 0.000 1.092 197 T CA -0.624 61.475 62.100 -0.001 0.000 1.008 197 T CB 1.736 70.590 68.868 -0.025 0.000 1.102 197 T HN 0.168 nan 8.240 nan 0.000 0.469 198 I N 7.003 127.405 120.570 -0.280 0.000 2.943 198 I HA 0.146 4.317 4.170 0.002 0.000 0.296 198 I C -1.613 174.206 176.117 -0.496 0.000 1.220 198 I CA -1.030 59.968 61.300 -0.503 0.000 1.409 198 I CB 0.727 38.632 38.000 -0.158 0.000 1.374 198 I HN 0.508 nan 8.210 nan 0.000 0.545 199 P HA 0.138 nan 4.420 nan 0.000 0.278 199 P C 0.653 177.776 177.300 -0.294 0.000 1.238 199 P CA -0.330 62.491 63.100 -0.465 0.000 0.794 199 P CB 1.255 32.611 31.700 -0.573 0.000 0.955 200 G N 2.351 111.038 108.800 -0.189 0.000 2.624 200 G HA2 -0.253 3.709 3.960 0.002 0.000 0.221 200 G HA3 -0.253 3.709 3.960 0.002 0.000 0.221 200 G C 0.559 175.388 174.900 -0.118 0.000 1.169 200 G CA 0.872 45.896 45.100 -0.127 0.000 0.771 200 G HN 0.650 nan 8.290 nan 0.000 0.598 201 D N 0.381 120.709 120.400 -0.119 0.000 2.505 201 D HA 0.338 4.980 4.640 0.002 0.000 0.242 201 D C 1.704 177.944 176.300 -0.099 0.000 1.136 201 D CA -0.398 53.550 54.000 -0.087 0.000 0.954 201 D CB 1.101 41.867 40.800 -0.057 0.000 1.002 201 D HN -0.001 nan 8.370 nan 0.000 0.512 202 V N 3.098 122.950 119.914 -0.103 0.000 2.313 202 V HA -0.303 3.819 4.120 0.002 0.000 0.253 202 V C 2.381 178.500 176.094 0.041 0.000 1.070 202 V CA 2.052 64.317 62.300 -0.058 0.000 1.057 202 V CB -0.374 31.457 31.823 0.013 0.000 0.653 202 V HN 0.488 nan 8.190 nan 0.000 0.450 203 E N -0.159 120.055 120.200 0.023 0.000 2.038 203 E HA -0.275 4.077 4.350 0.002 0.000 0.195 203 E C 2.209 178.835 176.600 0.044 0.000 1.000 203 E CA 1.798 58.221 56.400 0.040 0.000 0.803 203 E CB -0.337 29.373 29.700 0.017 0.000 0.750 203 E HN 0.553 nan 8.360 nan 0.000 0.448 204 Q N 0.039 119.850 119.800 0.019 0.000 2.084 204 Q HA -0.036 4.306 4.340 0.002 0.000 0.202 204 Q C 1.942 177.967 176.000 0.042 0.000 0.978 204 Q CA 1.977 57.794 55.803 0.023 0.000 0.844 204 Q CB -0.747 27.993 28.738 0.004 0.000 0.898 204 Q HN 0.333 nan 8.270 nan 0.000 0.426 205 A N 0.372 123.208 122.820 0.026 0.000 1.873 205 A HA -0.256 4.065 4.320 0.002 0.000 0.218 205 A C 2.154 179.853 177.584 0.191 0.000 1.193 205 A CA 2.192 54.266 52.037 0.062 0.000 0.629 205 A CB -0.735 18.197 19.000 -0.115 0.000 0.826 205 A HN 0.517 nan 8.150 nan 0.000 0.447 206 M N -1.141 118.600 119.600 0.236 0.000 2.149 206 M HA -0.174 4.307 4.480 0.002 0.000 0.261 206 M C 2.296 178.646 176.300 0.083 0.000 1.064 206 M CA 1.988 57.404 55.300 0.194 0.000 1.102 206 M CB -0.484 32.218 32.600 0.169 0.000 1.369 206 M HN 0.468 nan 8.290 nan 0.000 0.408 207 K N -0.064 120.381 120.400 0.074 0.000 2.097 207 K HA -0.125 4.196 4.320 0.002 0.000 0.206 207 K C 1.746 178.380 176.600 0.057 0.000 1.049 207 K CA 1.493 57.813 56.287 0.056 0.000 0.933 207 K CB 0.041 32.572 32.500 0.051 0.000 0.717 207 K HN 0.235 nan 8.250 nan 0.000 0.442 208 T N 1.361 115.955 114.554 0.067 0.000 2.904 208 T HA -0.019 4.332 4.350 0.002 0.000 0.267 208 T C 1.623 176.343 174.700 0.034 0.000 1.059 208 T CA 0.563 62.720 62.100 0.095 0.000 1.137 208 T CB 0.058 68.998 68.868 0.120 0.000 0.879 208 T HN 0.160 nan 8.240 nan 0.000 0.467 209 L N 0.825 121.970 121.223 -0.130 0.000 2.093 209 L HA -0.076 4.266 4.340 0.002 0.000 0.208 209 L C 2.719 179.419 176.870 -0.283 0.000 1.085 209 L CA 1.265 55.782 54.840 -0.539 0.000 0.755 209 L CB -0.412 41.388 42.059 -0.432 0.000 0.904 209 L HN 0.322 nan 8.230 nan 0.000 0.435 210 Q N -0.882 118.877 119.800 -0.069 0.000 2.364 210 Q HA -0.184 4.157 4.340 0.002 0.000 0.209 210 Q C 1.941 177.994 176.000 0.087 0.000 0.977 210 Q CA 1.797 57.608 55.803 0.013 0.000 0.885 210 Q CB -0.119 28.638 28.738 0.031 0.000 0.941 210 Q HN 0.626 nan 8.270 nan 0.000 0.464 211 T N -2.303 112.344 114.554 0.154 0.000 3.055 211 T HA -0.008 4.343 4.350 0.002 0.000 0.265 211 T C 0.416 175.290 174.700 0.290 0.000 1.111 211 T CA -0.095 62.125 62.100 0.200 0.000 1.118 211 T CB -0.075 68.921 68.868 0.214 0.000 0.909 211 T HN -0.104 nan 8.240 nan 0.000 0.501 212 F N 3.877 123.841 119.950 0.024 0.000 2.484 212 F HA 0.383 4.910 4.527 0.001 0.000 0.360 212 F C -1.874 173.865 175.800 -0.101 0.000 1.101 212 F CA -3.282 54.715 58.000 -0.004 0.000 1.251 212 F CB 0.232 39.307 39.000 0.125 0.000 1.132 212 F HN 0.019 nan 8.300 nan 0.000 0.570 213 P HA 0.154 nan 4.420 nan 0.000 0.268 213 P C 0.652 177.968 177.300 0.028 0.000 1.204 213 P CA 0.727 63.773 63.100 -0.091 0.000 0.768 213 P CB 0.980 32.539 31.700 -0.234 0.000 0.842 214 G N 2.877 111.700 108.800 0.038 0.000 2.253 214 G HA2 -0.234 3.727 3.960 0.002 0.000 0.251 214 G HA3 -0.234 3.727 3.960 0.002 0.000 0.251 214 G C 0.091 175.034 174.900 0.070 0.000 0.998 214 G CA -0.196 44.937 45.100 0.056 0.000 0.621 214 G HN 0.523 nan 8.290 nan 0.000 0.524 215 I N 2.006 122.623 120.570 0.078 0.000 2.321 215 I HA 0.577 4.748 4.170 0.002 0.000 0.291 215 I C 1.188 177.337 176.117 0.053 0.000 0.998 215 I CA -0.060 61.268 61.300 0.047 0.000 1.227 215 I CB 1.401 39.384 38.000 -0.028 0.000 1.368 215 I HN 0.197 nan 8.210 nan 0.000 0.466 216 G N 4.831 113.679 108.800 0.080 0.000 2.857 216 G HA2 0.279 4.241 3.960 0.002 0.000 0.217 216 G HA3 0.279 4.241 3.960 0.002 0.000 0.217 216 G C 0.681 175.637 174.900 0.092 0.000 1.357 216 G CA -0.359 44.794 45.100 0.090 0.000 1.033 216 G HN 0.530 nan 8.290 nan 0.000 0.571 217 R N -1.519 119.050 120.500 0.115 0.000 2.073 217 R HA -0.046 4.296 4.340 0.002 0.000 0.229 217 R C 2.182 178.552 176.300 0.118 0.000 1.120 217 R CA 1.194 57.355 56.100 0.102 0.000 0.967 217 R CB -0.344 30.020 30.300 0.106 0.000 0.862 217 R HN 0.634 nan 8.270 nan 0.000 0.436 218 W N 1.322 122.642 121.300 0.034 0.000 2.353 218 W HA -0.169 4.492 4.660 0.001 0.000 0.319 218 W C 2.003 178.564 176.519 0.070 0.000 1.207 218 W CA 2.256 59.629 57.345 0.047 0.000 1.291 218 W CB -0.655 28.825 29.460 0.034 0.000 1.159 218 W HN -0.046 nan 8.180 nan 0.000 0.478 219 T N 0.661 115.324 114.554 0.183 0.000 2.759 219 T HA -0.218 4.133 4.350 0.002 0.000 0.269 219 T C 1.863 176.500 174.700 -0.106 0.000 1.042 219 T CA 1.988 64.093 62.100 0.008 0.000 1.140 219 T CB -0.918 68.051 68.868 0.169 0.000 0.864 219 T HN 0.278 nan 8.240 nan 0.000 0.455 220 A N 1.588 124.364 122.820 -0.073 0.000 2.015 220 A HA -0.086 4.235 4.320 0.002 0.000 0.219 220 A C 2.128 179.651 177.584 -0.102 0.000 1.163 220 A CA 1.507 53.492 52.037 -0.086 0.000 0.646 220 A CB -0.619 18.352 19.000 -0.048 0.000 0.806 220 A HN 0.616 nan 8.150 nan 0.000 0.448 221 N N -2.191 116.414 118.700 -0.157 0.000 2.220 221 N HA -0.088 4.653 4.740 0.002 0.000 0.182 221 N C 1.710 177.047 175.510 -0.289 0.000 1.023 221 N CA 1.131 54.067 53.050 -0.190 0.000 0.856 221 N CB -0.261 38.114 38.487 -0.187 0.000 0.997 221 N HN 0.535 nan 8.380 nan 0.000 0.429 222 Y N 0.881 120.838 120.300 -0.572 0.000 2.333 222 Y HA -0.195 4.356 4.550 0.001 0.000 0.290 222 Y C 1.984 177.657 175.900 -0.379 0.000 1.144 222 Y CA 1.141 58.902 58.100 -0.566 0.000 1.228 222 Y CB -0.236 37.643 38.460 -0.967 0.000 0.985 222 Y HN 0.043 nan 8.280 nan 0.000 0.542 223 F N 0.158 119.839 119.950 -0.449 0.000 2.084 223 F HA -0.080 4.447 4.527 0.000 0.000 0.296 223 F C 2.350 177.696 175.800 -0.756 0.000 1.111 223 F CA 1.513 59.178 58.000 -0.558 0.000 1.224 223 F CB -1.023 37.647 39.000 -0.551 0.000 0.991 223 F HN 0.009 nan 8.300 nan 0.000 0.471 224 A N 0.714 123.080 122.820 -0.757 0.000 1.908 224 A HA -0.194 4.127 4.320 0.002 0.000 0.218 224 A C 2.330 179.658 177.584 -0.426 0.000 1.181 224 A CA 1.902 53.555 52.037 -0.640 0.000 0.627 224 A CB -1.367 17.573 19.000 -0.100 0.000 0.818 224 A HN 0.573 nan 8.150 nan 0.000 0.445 225 L N -1.092 119.872 121.223 -0.432 0.000 1.994 225 L HA -0.182 4.159 4.340 0.002 0.000 0.208 225 L C 2.779 179.360 176.870 -0.482 0.000 1.071 225 L CA 1.583 56.176 54.840 -0.412 0.000 0.745 225 L CB -0.206 41.589 42.059 -0.439 0.000 0.892 225 L HN 0.280 nan 8.230 nan 0.000 0.431 226 R N -0.758 119.356 120.500 -0.643 0.000 2.100 226 R HA 0.044 4.385 4.340 0.002 0.000 0.220 226 R C 2.087 178.067 176.300 -0.534 0.000 1.091 226 R CA 1.113 56.867 56.100 -0.577 0.000 0.986 226 R CB -0.789 29.112 30.300 -0.665 0.000 0.888 226 R HN 0.497 nan 8.270 nan 0.000 0.444 227 G N -0.500 107.828 108.800 -0.787 0.000 2.430 227 G HA2 -0.153 3.808 3.960 0.002 0.000 0.216 227 G HA3 -0.153 3.808 3.960 0.002 0.000 0.216 227 G C 0.736 175.292 174.900 -0.573 0.000 1.146 227 G CA 0.078 44.642 45.100 -0.892 0.000 0.793 227 G HN 0.269 nan 8.290 nan 0.000 0.537 228 W N -0.585 120.411 121.300 -0.507 0.000 2.998 228 W HA 0.347 5.007 4.660 0.000 0.000 0.336 228 W C 0.783 177.154 176.519 -0.248 0.000 1.112 228 W CA -0.501 56.653 57.345 -0.320 0.000 1.682 228 W CB -0.125 29.170 29.460 -0.276 0.000 1.065 228 W HN 0.241 nan 8.180 nan 0.000 0.570 229 Q N -0.537 119.193 119.800 -0.117 0.000 2.481 229 Q HA -0.167 4.174 4.340 0.002 0.000 0.272 229 Q C 0.377 176.323 176.000 -0.091 0.000 1.157 229 Q CA 0.963 56.674 55.803 -0.153 0.000 0.935 229 Q CB -2.075 26.590 28.738 -0.121 0.000 1.338 229 Q HN 0.155 nan 8.270 nan 0.000 0.494 230 A N 0.512 123.306 122.820 -0.042 0.000 2.520 230 A HA 0.182 4.503 4.320 0.002 0.000 0.245 230 A C 1.026 178.568 177.584 -0.070 0.000 1.072 230 A CA 0.190 52.227 52.037 -0.001 0.000 0.761 230 A CB 0.430 19.469 19.000 0.066 0.000 1.004 230 A HN 0.195 nan 8.150 nan 0.000 0.499 231 K N 1.248 121.646 120.400 -0.004 0.000 2.379 231 K HA 0.018 4.339 4.320 0.002 0.000 0.194 231 K C -0.020 176.626 176.600 0.077 0.000 1.031 231 K CA 0.670 56.969 56.287 0.020 0.000 1.037 231 K CB 0.280 32.985 32.500 0.341 0.000 0.824 231 K HN 0.750 nan 8.250 nan 0.000 0.516 232 D N 1.319 121.740 120.400 0.036 0.000 2.643 232 D HA 0.029 4.670 4.640 0.002 0.000 0.244 232 D C -0.477 175.849 176.300 0.043 0.000 1.257 232 D CA -0.309 53.714 54.000 0.038 0.000 0.831 232 D CB 0.284 41.063 40.800 -0.034 0.000 1.043 232 D HN -0.125 nan 8.370 nan 0.000 0.488 233 V N -1.787 118.136 119.914 0.015 0.000 2.713 233 V HA 0.705 4.826 4.120 0.002 0.000 0.307 233 V C -0.401 175.729 176.094 0.060 0.000 1.052 233 V CA -0.946 61.367 62.300 0.022 0.000 0.967 233 V CB 1.546 33.343 31.823 -0.043 0.000 1.019 233 V HN -0.008 nan 8.190 nan 0.000 0.459 234 F N 2.579 122.472 119.950 -0.095 0.000 2.599 234 F HA 0.760 5.288 4.527 0.003 0.000 0.311 234 F C -0.835 174.890 175.800 -0.125 0.000 1.076 234 F CA -1.041 56.885 58.000 -0.124 0.000 0.937 234 F CB 2.268 41.239 39.000 -0.049 0.000 1.282 234 F HN 0.402 nan 8.300 nan 0.000 0.460 235 L N 6.804 127.664 121.223 -0.606 0.000 2.719 235 L HA 0.362 4.704 4.340 0.002 0.000 0.236 235 L C -1.694 175.111 176.870 -0.108 0.000 1.221 235 L CA -1.589 53.086 54.840 -0.275 0.000 1.048 235 L CB 0.268 42.160 42.059 -0.277 0.000 1.364 235 L HN 0.360 nan 8.230 nan 0.000 0.447 236 P HA -0.168 nan 4.420 nan 0.000 0.223 236 P C 0.262 177.629 177.300 0.113 0.000 1.144 236 P CA 1.255 64.454 63.100 0.164 0.000 0.783 236 P CB 0.322 32.120 31.700 0.164 0.000 0.771 237 D N -0.885 119.607 120.400 0.153 0.000 2.424 237 D HA 0.051 4.692 4.640 0.002 0.000 0.220 237 D C 0.021 176.473 176.300 0.254 0.000 1.150 237 D CA -0.417 53.691 54.000 0.180 0.000 0.831 237 D CB -0.620 40.284 40.800 0.174 0.000 0.981 237 D HN 0.138 nan 8.370 nan 0.000 0.500 238 D N -0.665 119.917 120.400 0.303 0.000 2.344 238 D HA 0.019 4.660 4.640 0.002 0.000 0.244 238 D C 0.939 177.410 176.300 0.286 0.000 1.134 238 D CA -0.568 53.671 54.000 0.398 0.000 0.930 238 D CB 1.040 42.158 40.800 0.529 0.000 1.175 238 D HN -0.146 nan 8.370 nan 0.000 0.437 239 Y N 2.680 123.024 120.300 0.074 0.000 2.079 239 Y HA -0.146 4.406 4.550 0.002 0.000 0.267 239 Y C 1.872 177.840 175.900 0.114 0.000 1.104 239 Y CA 1.625 59.743 58.100 0.030 0.000 1.086 239 Y CB -0.987 37.429 38.460 -0.074 0.000 0.989 239 Y HN 0.509 nan 8.280 nan 0.000 0.477 240 L N 0.617 121.880 121.223 0.067 0.000 2.034 240 L HA -0.285 4.056 4.340 0.002 0.000 0.217 240 L C 2.263 179.227 176.870 0.158 0.000 1.077 240 L CA 1.849 56.682 54.840 -0.012 0.000 0.769 240 L CB -1.390 40.684 42.059 0.026 0.000 0.890 240 L HN 0.452 nan 8.230 nan 0.000 0.435 241 I N -0.163 120.617 120.570 0.349 0.000 2.151 241 I HA -0.350 3.821 4.170 0.002 0.000 0.243 241 I C 2.556 178.874 176.117 0.334 0.000 1.080 241 I CA 1.573 63.068 61.300 0.325 0.000 1.339 241 I CB -1.137 36.953 38.000 0.150 0.000 1.039 241 I HN 0.425 nan 8.210 nan 0.000 0.409 242 K N 0.197 120.716 120.400 0.198 0.000 2.113 242 K HA -0.220 4.102 4.320 0.002 0.000 0.208 242 K C 2.055 178.748 176.600 0.155 0.000 1.047 242 K CA 1.337 57.723 56.287 0.165 0.000 0.928 242 K CB -0.068 32.487 32.500 0.092 0.000 0.716 242 K HN 0.516 nan 8.250 nan 0.000 0.446 243 Q N -0.082 119.748 119.800 0.050 0.000 2.123 243 Q HA -0.067 4.274 4.340 0.002 0.000 0.199 243 Q C 1.969 178.034 176.000 0.108 0.000 0.966 243 Q CA 0.675 56.486 55.803 0.013 0.000 0.845 243 Q CB -0.033 28.637 28.738 -0.114 0.000 0.907 243 Q HN 0.195 nan 8.270 nan 0.000 0.439 244 R N 0.178 120.792 120.500 0.190 0.000 2.193 244 R HA -0.041 4.300 4.340 0.002 0.000 0.229 244 R C 0.237 176.566 176.300 0.048 0.000 1.110 244 R CA 0.771 56.974 56.100 0.172 0.000 0.988 244 R CB -0.018 30.392 30.300 0.183 0.000 0.871 244 R HN 0.181 nan 8.270 nan 0.000 0.458 245 F N 0.854 120.918 119.950 0.190 0.000 2.531 245 F HA 0.362 4.890 4.527 0.002 0.000 0.333 245 F C -2.172 173.685 175.800 0.094 0.000 1.292 245 F CA -3.045 55.049 58.000 0.157 0.000 1.184 245 F CB 1.063 40.148 39.000 0.143 0.000 1.426 245 F HN -0.251 nan 8.300 nan 0.000 0.559 246 P HA 0.175 nan 4.420 nan 0.000 0.266 246 P C 1.003 178.375 177.300 0.120 0.000 1.195 246 P CA 0.897 64.066 63.100 0.116 0.000 0.768 246 P CB 0.917 32.654 31.700 0.062 0.000 0.838 247 G N 1.610 110.470 108.800 0.100 0.000 2.189 247 G HA2 -0.312 3.649 3.960 0.002 0.000 0.267 247 G HA3 -0.312 3.649 3.960 0.002 0.000 0.267 247 G C 0.093 175.055 174.900 0.104 0.000 0.975 247 G CA 0.066 45.219 45.100 0.088 0.000 0.644 247 G HN 0.467 nan 8.290 nan 0.000 0.537 248 M N 2.034 121.719 119.600 0.142 0.000 2.209 248 M HA 0.453 4.934 4.480 0.002 0.000 0.355 248 M C 0.841 177.202 176.300 0.102 0.000 1.171 248 M CA -0.097 55.286 55.300 0.138 0.000 1.069 248 M CB 1.541 34.263 32.600 0.204 0.000 1.622 248 M HN 0.300 nan 8.290 nan 0.000 0.459 249 T N 0.357 114.957 114.554 0.076 0.000 2.897 249 T HA 0.286 4.638 4.350 0.002 0.000 0.294 249 T C -2.130 172.597 174.700 0.046 0.000 1.004 249 T CA -1.720 60.416 62.100 0.061 0.000 1.106 249 T CB 0.802 69.701 68.868 0.052 0.000 0.949 249 T HN 0.385 nan 8.240 nan 0.000 0.520 250 P HA -0.331 nan 4.420 nan 0.000 0.225 250 P C 1.694 179.008 177.300 0.023 0.000 1.154 250 P CA 2.356 65.481 63.100 0.041 0.000 0.933 250 P CB -0.246 31.491 31.700 0.061 0.000 0.790 251 A N -1.180 121.658 122.820 0.029 0.000 1.940 251 A HA -0.291 4.031 4.320 0.002 0.000 0.219 251 A C 2.207 179.800 177.584 0.015 0.000 1.176 251 A CA 1.885 53.935 52.037 0.022 0.000 0.631 251 A CB -1.158 17.857 19.000 0.025 0.000 0.814 251 A HN 0.277 nan 8.150 nan 0.000 0.446 252 Q N -0.351 119.465 119.800 0.027 0.000 1.965 252 Q HA -0.123 4.218 4.340 0.002 0.000 0.200 252 Q C 2.108 178.129 176.000 0.035 0.000 0.981 252 Q CA 1.592 57.425 55.803 0.050 0.000 0.834 252 Q CB -0.439 28.347 28.738 0.081 0.000 0.900 252 Q HN 0.709 nan 8.270 nan 0.000 0.426 253 I N 0.875 121.412 120.570 -0.054 0.000 2.091 253 I HA -0.409 3.763 4.170 0.002 0.000 0.240 253 I C 2.751 178.720 176.117 -0.247 0.000 1.046 253 I CA 1.853 62.951 61.300 -0.337 0.000 1.306 253 I CB -0.534 37.165 38.000 -0.503 0.000 1.018 253 I HN 0.248 nan 8.210 nan 0.000 0.404 254 R N 0.903 121.320 120.500 -0.138 0.000 2.139 254 R HA -0.216 4.126 4.340 0.002 0.000 0.243 254 R C 2.518 178.765 176.300 -0.088 0.000 1.145 254 R CA 1.475 57.514 56.100 -0.102 0.000 0.976 254 R CB -0.261 30.034 30.300 -0.009 0.000 0.866 254 R HN 0.262 nan 8.270 nan 0.000 0.449 255 R N -0.350 120.126 120.500 -0.039 0.000 2.119 255 R HA -0.144 4.198 4.340 0.002 0.000 0.222 255 R C 1.838 178.105 176.300 -0.054 0.000 1.088 255 R CA 1.206 57.283 56.100 -0.039 0.000 0.984 255 R CB -0.516 29.776 30.300 -0.015 0.000 0.884 255 R HN 0.320 nan 8.270 nan 0.000 0.447 256 Y N 0.946 121.156 120.300 -0.151 0.000 2.114 256 Y HA -0.168 4.383 4.550 0.002 0.000 0.284 256 Y C 2.156 177.846 175.900 -0.350 0.000 1.143 256 Y CA 1.765 59.766 58.100 -0.165 0.000 1.135 256 Y CB -0.562 37.907 38.460 0.015 0.000 0.980 256 Y HN 0.124 nan 8.280 nan 0.000 0.499 257 A N 0.203 122.975 122.820 -0.080 0.000 2.024 257 A HA -0.221 4.100 4.320 0.002 0.000 0.220 257 A C 1.981 179.473 177.584 -0.152 0.000 1.164 257 A CA 1.717 53.640 52.037 -0.189 0.000 0.643 257 A CB -0.776 17.747 19.000 -0.796 0.000 0.806 257 A HN 0.672 nan 8.150 nan 0.000 0.451 258 E N -0.177 119.921 120.200 -0.170 0.000 2.233 258 E HA -0.275 4.076 4.350 0.002 0.000 0.199 258 E C 1.972 178.476 176.600 -0.160 0.000 1.004 258 E CA 1.379 57.703 56.400 -0.126 0.000 0.819 258 E CB -0.296 29.331 29.700 -0.121 0.000 0.738 258 E HN 0.864 nan 8.360 nan 0.000 0.478 259 R N 0.132 120.433 120.500 -0.331 0.000 2.341 259 R HA -0.106 4.235 4.340 0.002 0.000 0.213 259 R C 1.027 177.127 176.300 -0.333 0.000 1.082 259 R CA 0.821 56.666 56.100 -0.425 0.000 1.017 259 R CB -0.077 29.800 30.300 -0.705 0.000 0.860 259 R HN 0.227 nan 8.270 nan 0.000 0.473 260 W N 1.997 123.298 121.300 0.002 0.000 3.103 260 W HA 0.272 4.933 4.660 0.003 0.000 0.325 260 W C 0.263 176.798 176.519 0.026 0.000 1.170 260 W CA -1.055 56.322 57.345 0.053 0.000 1.712 260 W CB 0.017 29.533 29.460 0.092 0.000 1.068 260 W HN 0.021 nan 8.180 nan 0.000 0.592 261 K N 3.496 123.971 120.400 0.126 0.000 2.561 261 K HA -0.112 4.209 4.320 0.002 0.000 0.280 261 K C -1.458 175.063 176.600 -0.132 0.000 0.975 261 K CA 0.050 56.328 56.287 -0.015 0.000 1.024 261 K CB 1.079 33.541 32.500 -0.064 0.000 0.883 261 K HN -0.184 nan 8.250 nan 0.000 0.496 262 P HA 0.118 nan 4.420 nan 0.000 0.274 262 P C -0.998 176.034 177.300 -0.447 0.000 1.673 262 P CA -0.197 62.616 63.100 -0.478 0.000 1.193 262 P CB -0.181 31.111 31.700 -0.680 0.000 1.571 263 W N -0.077 121.319 121.300 0.159 0.000 2.764 263 W HA 0.437 5.098 4.660 0.001 0.000 0.427 263 W C 1.732 178.360 176.519 0.182 0.000 0.896 263 W CA -0.714 56.760 57.345 0.214 0.000 2.307 263 W CB 0.262 29.852 29.460 0.218 0.000 1.192 263 W HN -0.117 nan 8.180 nan 0.000 0.731 264 R N 0.137 120.824 120.500 0.311 0.000 2.105 264 R HA -0.156 4.186 4.340 0.002 0.000 0.239 264 R C 2.107 178.518 176.300 0.185 0.000 1.135 264 R CA 1.878 58.148 56.100 0.282 0.000 0.967 264 R CB -0.192 30.264 30.300 0.259 0.000 0.861 264 R HN 0.084 nan 8.270 nan 0.000 0.442 265 S N -0.291 115.442 115.700 0.056 0.000 2.359 265 S HA -0.165 4.307 4.470 0.002 0.000 0.224 265 S C 1.579 176.032 174.600 -0.244 0.000 1.035 265 S CA 1.315 59.413 58.200 -0.170 0.000 1.018 265 S CB -0.331 62.688 63.200 -0.302 0.000 0.876 265 S HN 0.324 nan 8.310 nan 0.000 0.448 266 Y N 1.904 122.166 120.300 -0.063 0.000 2.145 266 Y HA -0.114 4.437 4.550 0.003 0.000 0.286 266 Y C 2.674 178.458 175.900 -0.193 0.000 1.145 266 Y CA 0.554 58.548 58.100 -0.177 0.000 1.148 266 Y CB -1.116 37.265 38.460 -0.131 0.000 0.981 266 Y HN 0.243 nan 8.280 nan 0.000 0.507 267 A N 0.449 123.274 122.820 0.008 0.000 1.859 267 A HA -0.291 4.030 4.320 0.002 0.000 0.218 267 A C 2.307 179.722 177.584 -0.282 0.000 1.209 267 A CA 2.095 53.948 52.037 -0.306 0.000 0.639 267 A CB -1.405 17.214 19.000 -0.635 0.000 0.835 267 A HN 0.513 nan 8.150 nan 0.000 0.450 268 L N -0.523 120.582 121.223 -0.197 0.000 2.034 268 L HA -0.270 4.071 4.340 0.002 0.000 0.217 268 L C 2.506 179.122 176.870 -0.424 0.000 1.077 268 L CA 2.089 56.635 54.840 -0.491 0.000 0.769 268 L CB -0.284 41.275 42.059 -0.832 0.000 0.890 268 L HN 0.514 nan 8.230 nan 0.000 0.435 269 L N -1.265 119.799 121.223 -0.265 0.000 1.970 269 L HA -0.319 4.023 4.340 0.002 0.000 0.212 269 L C 2.439 179.347 176.870 0.063 0.000 1.071 269 L CA 2.007 56.831 54.840 -0.028 0.000 0.751 269 L CB -0.864 41.050 42.059 -0.242 0.000 0.889 269 L HN 0.395 nan 8.230 nan 0.000 0.432 270 H N -0.455 118.566 119.070 -0.082 0.000 2.253 270 H HA -0.204 4.354 4.556 0.003 0.000 0.296 270 H C 2.303 177.589 175.328 -0.070 0.000 1.074 270 H CA 2.026 58.016 56.048 -0.096 0.000 1.263 270 H CB -0.167 29.479 29.762 -0.192 0.000 1.363 270 H HN 0.195 nan 8.280 nan 0.000 0.489 271 I N -0.403 120.073 120.570 -0.158 0.000 2.300 271 I HA -0.362 3.810 4.170 0.002 0.000 0.252 271 I C 1.945 178.058 176.117 -0.008 0.000 1.119 271 I CA 0.949 62.019 61.300 -0.383 0.000 1.384 271 I CB -0.266 37.316 38.000 -0.698 0.000 1.062 271 I HN 0.438 nan 8.210 nan 0.000 0.426 272 W N 0.551 121.805 121.300 -0.077 0.000 2.379 272 W HA -0.162 4.499 4.660 0.001 0.000 0.307 272 W C 1.842 178.280 176.519 -0.135 0.000 1.200 272 W CA 0.946 58.256 57.345 -0.059 0.000 1.297 272 W CB -0.816 28.683 29.460 0.065 0.000 1.140 272 W HN 0.131 nan 8.180 nan 0.000 0.507 273 Y N -0.599 119.877 120.300 0.293 0.000 2.645 273 Y HA 0.199 4.750 4.550 0.002 0.000 0.307 273 Y C 0.287 176.279 175.900 0.153 0.000 1.151 273 Y CA 0.478 58.712 58.100 0.223 0.000 1.291 273 Y CB -0.252 38.383 38.460 0.292 0.000 1.135 273 Y HN -0.393 nan 8.280 nan 0.000 0.523 274 T N -0.112 114.565 114.554 0.206 0.000 3.150 274 T HA 0.067 4.418 4.350 0.002 0.000 0.383 274 T C 1.089 175.896 174.700 0.179 0.000 1.313 274 T CA -0.421 61.794 62.100 0.191 0.000 1.235 274 T CB 0.684 69.676 68.868 0.207 0.000 1.088 274 T HN 0.403 nan 8.240 nan 0.000 0.556 275 E N 2.644 122.921 120.200 0.129 0.000 2.114 275 E HA -0.188 4.163 4.350 0.002 0.000 0.199 275 E C 2.181 178.849 176.600 0.114 0.000 1.008 275 E CA 1.837 58.294 56.400 0.094 0.000 0.810 275 E CB -0.097 29.640 29.700 0.063 0.000 0.739 275 E HN 0.748 nan 8.360 nan 0.000 0.456 276 G N 0.782 109.656 108.800 0.122 0.000 2.453 276 G HA2 -0.274 3.687 3.960 0.002 0.000 0.215 276 G HA3 -0.274 3.687 3.960 0.002 0.000 0.215 276 G C 0.126 175.105 174.900 0.132 0.000 1.201 276 G CA 0.316 45.475 45.100 0.098 0.000 0.784 276 G HN 0.482 nan 8.290 nan 0.000 0.545 277 W N 2.356 123.651 121.300 -0.007 0.000 2.776 277 W HA -0.053 4.609 4.660 0.003 0.000 0.287 277 W C 0.559 177.026 176.519 -0.085 0.000 0.813 277 W CA 1.519 58.847 57.345 -0.028 0.000 0.974 277 W CB 0.220 29.671 29.460 -0.015 0.000 1.063 277 W HN 0.558 nan 8.180 nan 0.000 0.495 278 Q N 4.293 123.518 119.800 -0.958 0.000 2.426 278 Q HA 0.497 4.838 4.340 0.002 0.000 0.278 278 Q C -2.815 172.207 176.000 -1.630 0.000 1.007 278 Q CA -2.205 53.047 55.803 -0.919 0.000 0.850 278 Q CB 2.037 30.525 28.738 -0.417 0.000 1.427 278 Q HN 0.116 nan 8.270 nan 0.000 0.391 279 P HA 0.088 nan 4.420 nan 0.000 0.282 279 P C -0.927 176.220 177.300 -0.255 0.000 1.286 279 P CA -0.160 62.540 63.100 -0.666 0.000 0.777 279 P CB 0.406 31.931 31.700 -0.293 0.000 1.184 280 D N 0.612 121.067 120.400 0.092 0.000 2.472 280 D HA 0.088 4.729 4.640 0.002 0.000 0.234 280 D C -0.325 176.020 176.300 0.075 0.000 1.088 280 D CA -0.099 53.922 54.000 0.035 0.000 0.882 280 D CB 0.269 41.091 40.800 0.037 0.000 1.037 280 D HN 0.332 nan 8.370 nan 0.000 0.520 281 E N 1.151 121.367 120.200 0.027 0.000 3.259 281 E HA 0.229 4.580 4.350 0.002 0.000 0.307 281 E C 0.108 176.720 176.600 0.020 0.000 1.375 281 E CA -0.042 56.381 56.400 0.038 0.000 1.472 281 E CB 0.127 29.835 29.700 0.013 0.000 1.174 281 E HN 0.391 nan 8.360 nan 0.000 0.473 282 A N 0.000 122.830 122.820 0.017 0.000 2.254 282 A HA 0.000 4.321 4.320 0.002 0.000 0.244 282 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 282 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486