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 2vav_1_B DATA FIRST_RESID 6 DATA SEQUENCE ANRFEASLDA QDIARISLFT LESGVILRDV PVAYKSWGRM NVSRDNCVIV DATA SEQUENCE CHTLTSSAHV TSWWPTLFGQ GRAFDTSRYF IICLNYLGSP FGSAGPCSPD DATA SEQUENCE PDAXXQRPYG AKFPRTTIRD DVRIHRQVLD RLGVRQIAAV VGAXMGGMHT DATA SEQUENCE LEWAFFGPEY VRKIVPIATS CRQSGWCAAW FETQRQCIYD DPKYLDGEYD DATA SEQUENCE VDDQPVRGLE TARKIANLTY KSKPAMDERF HMAPGVXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXGQPIEAVS SYLRYQAQKF AASFDANCYI AMTLKFDTHD DATA SEQUENCE ISRGRAGSIP EALAMITQPA LIICARSDGL YSFDEHVEMG RSIPNSRLCV DATA SEQUENCE VDTNEGHDFF VMEADKVNDA VRGFLDQS 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.556 177.584 -0.046 0.000 1.274 6 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 6 A CB 0.000 18.972 19.000 -0.047 0.000 0.831 7 N N 2.185 120.864 118.700 -0.035 0.000 2.469 7 N HA 0.167 4.907 4.740 0.001 0.000 0.239 7 N C 1.218 176.668 175.510 -0.101 0.000 1.053 7 N CA -0.417 52.615 53.050 -0.030 0.000 0.937 7 N CB 0.798 39.299 38.487 0.023 0.000 1.163 7 N HN 0.737 nan 8.380 nan 0.000 0.509 8 R N 2.788 123.122 120.500 -0.277 0.000 2.189 8 R HA 0.000 4.340 4.340 0.001 0.000 0.218 8 R C 0.662 176.731 176.300 -0.385 0.000 1.074 8 R CA 1.047 56.925 56.100 -0.371 0.000 0.991 8 R CB -0.339 29.663 30.300 -0.497 0.000 0.883 8 R HN 0.351 nan 8.270 nan 0.000 0.457 9 F N 1.757 121.670 119.950 -0.062 0.000 2.118 9 F HA 0.005 4.532 4.527 0.001 0.000 0.293 9 F C 2.711 178.581 175.800 0.117 0.000 1.102 9 F CA 1.332 59.304 58.000 -0.046 0.000 1.247 9 F CB -0.432 38.357 39.000 -0.352 0.000 1.017 9 F HN 0.088 nan 8.300 nan 0.000 0.475 10 E N 1.017 121.354 120.200 0.227 0.000 2.085 10 E HA -0.246 4.105 4.350 0.001 0.000 0.194 10 E C 2.260 178.934 176.600 0.123 0.000 0.994 10 E CA 1.167 57.694 56.400 0.212 0.000 0.801 10 E CB -0.235 29.536 29.700 0.119 0.000 0.743 10 E HN 0.319 nan 8.360 nan 0.000 0.453 11 A N 0.761 123.609 122.820 0.047 0.000 2.070 11 A HA -0.152 4.169 4.320 0.001 0.000 0.220 11 A C 2.199 179.784 177.584 0.002 0.000 1.159 11 A CA 1.684 53.724 52.037 0.004 0.000 0.656 11 A CB -0.533 18.445 19.000 -0.037 0.000 0.800 11 A HN 0.422 nan 8.150 nan 0.000 0.453 12 S N -1.051 114.666 115.700 0.030 0.000 2.593 12 S HA 0.344 4.814 4.470 0.001 0.000 0.217 12 S C 0.492 175.080 174.600 -0.020 0.000 0.966 12 S CA -0.368 57.842 58.200 0.016 0.000 0.914 12 S CB -0.509 62.721 63.200 0.051 0.000 0.776 12 S HN 0.371 nan 8.310 nan 0.000 0.523 13 L N 1.812 123.012 121.223 -0.038 0.000 2.439 13 L HA 0.435 4.776 4.340 0.001 0.000 0.259 13 L C 0.263 177.009 176.870 -0.207 0.000 1.129 13 L CA -1.027 53.701 54.840 -0.187 0.000 0.803 13 L CB 0.350 42.309 42.059 -0.168 0.000 1.161 13 L HN 0.107 nan 8.230 nan 0.000 0.462 14 D N 0.329 120.512 120.400 -0.361 0.000 2.369 14 D HA 0.227 4.867 4.640 0.001 0.000 0.241 14 D C 0.149 176.414 176.300 -0.059 0.000 1.271 14 D CA -0.144 53.746 54.000 -0.183 0.000 0.942 14 D CB 0.570 41.285 40.800 -0.142 0.000 1.129 14 D HN 0.591 nan 8.370 nan 0.000 0.476 15 A N 0.145 122.961 122.820 -0.006 0.000 2.520 15 A HA 0.341 4.661 4.320 0.001 0.000 0.235 15 A C 0.273 177.873 177.584 0.025 0.000 1.065 15 A CA 0.202 52.236 52.037 -0.005 0.000 0.764 15 A CB 0.015 18.995 19.000 -0.035 0.000 1.002 15 A HN 0.541 nan 8.150 nan 0.000 0.502 16 Q N 0.665 120.432 119.800 -0.055 0.000 2.590 16 Q HA 0.514 4.854 4.340 0.001 0.000 0.295 16 Q C -1.761 174.068 176.000 -0.286 0.000 0.973 16 Q CA -1.067 54.621 55.803 -0.191 0.000 0.768 16 Q CB 1.137 29.789 28.738 -0.144 0.000 1.479 16 Q HN 0.573 nan 8.270 nan 0.000 0.419 17 D N 0.663 120.736 120.400 -0.545 0.000 2.277 17 D HA 0.518 5.158 4.640 0.001 0.000 0.250 17 D C -0.279 175.678 176.300 -0.572 0.000 1.032 17 D CA -0.208 53.412 54.000 -0.634 0.000 0.947 17 D CB 1.303 41.508 40.800 -0.992 0.000 1.159 17 D HN 0.373 nan 8.370 nan 0.000 0.460 18 I N 0.856 121.263 120.570 -0.272 0.000 2.466 18 I HA 0.362 4.533 4.170 0.001 0.000 0.289 18 I C -0.113 176.058 176.117 0.091 0.000 1.026 18 I CA -0.766 60.498 61.300 -0.059 0.000 1.078 18 I CB 1.330 39.320 38.000 -0.016 0.000 1.249 18 I HN 0.264 nan 8.210 nan 0.000 0.429 19 A N 7.545 130.506 122.820 0.234 0.000 2.306 19 A HA 0.726 5.046 4.320 0.001 0.000 0.314 19 A C -0.061 177.602 177.584 0.132 0.000 1.164 19 A CA -0.684 51.476 52.037 0.206 0.000 0.822 19 A CB 0.794 19.934 19.000 0.232 0.000 1.130 19 A HN 0.698 nan 8.150 nan 0.000 0.496 20 R N 2.493 123.056 120.500 0.105 0.000 2.265 20 R HA 0.400 4.740 4.340 0.001 0.000 0.328 20 R C -1.130 175.226 176.300 0.093 0.000 0.969 20 R CA -0.557 55.599 56.100 0.093 0.000 0.832 20 R CB 1.076 31.422 30.300 0.077 0.000 1.139 20 R HN 0.534 nan 8.270 nan 0.000 0.457 21 I N 3.060 123.689 120.570 0.099 0.000 2.312 21 I HA 0.030 4.201 4.170 0.001 0.000 0.290 21 I C 1.764 177.956 176.117 0.125 0.000 1.008 21 I CA -0.042 61.325 61.300 0.111 0.000 1.226 21 I CB 1.373 39.439 38.000 0.109 0.000 1.371 21 I HN 0.681 nan 8.210 nan 0.000 0.468 22 S N 7.265 123.032 115.700 0.111 0.000 2.402 22 S HA 0.073 4.544 4.470 0.001 0.000 0.229 22 S C 0.590 175.260 174.600 0.116 0.000 1.021 22 S CA 0.546 58.806 58.200 0.101 0.000 0.974 22 S CB 0.015 63.261 63.200 0.076 0.000 0.800 22 S HN 0.575 nan 8.310 nan 0.000 0.484 23 L N 0.408 121.713 121.223 0.137 0.000 2.470 23 L HA 0.624 4.965 4.340 0.001 0.000 0.268 23 L C -1.535 175.465 176.870 0.216 0.000 0.964 23 L CA -0.688 54.236 54.840 0.139 0.000 0.839 23 L CB 2.260 44.367 42.059 0.081 0.000 1.276 23 L HN 0.274 nan 8.230 nan 0.000 0.403 24 F N 1.482 121.459 119.950 0.045 0.000 2.585 24 F HA 0.443 4.971 4.527 0.001 0.000 0.319 24 F C -0.242 175.568 175.800 0.016 0.000 1.165 24 F CA -0.224 57.797 58.000 0.037 0.000 0.949 24 F CB 1.957 40.990 39.000 0.054 0.000 1.218 24 F HN 0.292 nan 8.300 nan 0.000 0.453 25 T N 7.221 121.381 114.554 -0.657 0.000 2.739 25 T HA 0.379 4.729 4.350 0.001 0.000 0.298 25 T C 0.328 174.636 174.700 -0.653 0.000 0.929 25 T CA -0.357 61.446 62.100 -0.496 0.000 1.014 25 T CB 0.105 68.772 68.868 -0.334 0.000 0.914 25 T HN 0.394 nan 8.240 nan 0.000 0.509 26 L N 3.250 124.294 121.223 -0.298 0.000 2.483 26 L HA 0.113 4.453 4.340 0.001 0.000 0.275 26 L C 2.134 178.911 176.870 -0.155 0.000 1.220 26 L CA -0.240 54.516 54.840 -0.140 0.000 0.833 26 L CB 0.407 42.433 42.059 -0.054 0.000 1.102 26 L HN 0.755 nan 8.230 nan 0.000 0.490 27 E N 0.186 120.324 120.200 -0.104 0.000 2.409 27 E HA -0.167 4.183 4.350 0.001 0.000 0.198 27 E C 1.629 178.177 176.600 -0.087 0.000 1.024 27 E CA 1.017 57.356 56.400 -0.102 0.000 0.861 27 E CB 0.048 29.697 29.700 -0.085 0.000 0.788 27 E HN 0.755 nan 8.360 nan 0.000 0.521 28 S N 0.027 115.679 115.700 -0.080 0.000 2.419 28 S HA 0.032 4.502 4.470 0.001 0.000 0.233 28 S C 1.872 176.428 174.600 -0.074 0.000 1.016 28 S CA 0.827 58.984 58.200 -0.072 0.000 0.974 28 S CB -0.307 62.851 63.200 -0.071 0.000 0.786 28 S HN 0.672 nan 8.310 nan 0.000 0.492 29 G N -0.059 108.687 108.800 -0.090 0.000 2.213 29 G HA2 -0.221 3.739 3.960 0.001 0.000 0.226 29 G HA3 -0.221 3.739 3.960 0.001 0.000 0.226 29 G C 0.069 174.921 174.900 -0.081 0.000 0.992 29 G CA -0.149 44.899 45.100 -0.086 0.000 0.632 29 G HN 0.716 nan 8.290 nan 0.000 0.511 30 V N 1.908 121.774 119.914 -0.080 0.000 2.599 30 V HA 0.328 4.448 4.120 0.001 0.000 0.300 30 V C 0.986 177.039 176.094 -0.068 0.000 1.034 30 V CA 0.457 62.714 62.300 -0.071 0.000 1.115 30 V CB 1.166 32.935 31.823 -0.090 0.000 0.934 30 V HN 0.323 nan 8.190 nan 0.000 0.485 31 I N 6.086 126.633 120.570 -0.038 0.000 2.304 31 I HA 0.319 4.489 4.170 0.001 0.000 0.291 31 I C -0.002 176.140 176.117 0.042 0.000 1.018 31 I CA 0.058 61.350 61.300 -0.012 0.000 1.260 31 I CB 0.972 38.967 38.000 -0.009 0.000 1.390 31 I HN 0.415 nan 8.210 nan 0.000 0.475 32 L N 7.098 128.378 121.223 0.094 0.000 2.334 32 L HA 0.531 4.872 4.340 0.001 0.000 0.277 32 L C 0.116 177.096 176.870 0.184 0.000 1.075 32 L CA -0.554 54.383 54.840 0.161 0.000 0.804 32 L CB 0.905 43.085 42.059 0.203 0.000 1.174 32 L HN 0.548 nan 8.230 nan 0.000 0.438 33 R N 0.979 121.595 120.500 0.194 0.000 2.670 33 R HA 0.245 4.585 4.340 0.001 0.000 0.289 33 R C -0.828 175.569 176.300 0.162 0.000 0.965 33 R CA -0.881 55.310 56.100 0.153 0.000 0.899 33 R CB 1.333 31.700 30.300 0.111 0.000 1.173 33 R HN 0.594 nan 8.270 nan 0.000 0.456 34 D N 1.203 121.681 120.400 0.130 0.000 2.735 34 D HA -0.138 4.503 4.640 0.001 0.000 0.235 34 D C -1.202 175.182 176.300 0.140 0.000 1.175 34 D CA 0.546 54.615 54.000 0.115 0.000 0.683 34 D CB -0.294 40.558 40.800 0.086 0.000 1.008 34 D HN 0.150 nan 8.370 nan 0.000 0.416 35 V N 2.545 122.550 119.914 0.151 0.000 2.385 35 V HA 0.436 4.556 4.120 0.001 0.000 0.269 35 V C -1.513 174.657 176.094 0.128 0.000 1.043 35 V CA -1.221 61.178 62.300 0.165 0.000 0.906 35 V CB 1.356 33.273 31.823 0.156 0.000 0.995 35 V HN 0.248 nan 8.190 nan 0.000 0.467 36 P HA 0.274 nan 4.420 nan 0.000 0.280 36 P C -0.864 176.505 177.300 0.116 0.000 1.244 36 P CA -0.175 62.991 63.100 0.109 0.000 0.784 36 P CB 1.615 33.372 31.700 0.096 0.000 0.913 37 V N 3.018 123.011 119.914 0.130 0.000 2.376 37 V HA 0.497 4.617 4.120 0.001 0.000 0.287 37 V C 0.489 176.696 176.094 0.188 0.000 1.015 37 V CA -0.838 61.559 62.300 0.163 0.000 0.834 37 V CB 1.151 33.077 31.823 0.171 0.000 1.001 37 V HN 0.715 nan 8.190 nan 0.000 0.428 38 A N 5.579 128.482 122.820 0.138 0.000 2.316 38 A HA 0.912 5.232 4.320 0.001 0.000 0.284 38 A C -0.731 176.912 177.584 0.098 0.000 1.115 38 A CA -0.181 51.893 52.037 0.063 0.000 0.812 38 A CB 0.587 19.612 19.000 0.042 0.000 1.064 38 A HN 1.271 nan 8.150 nan 0.000 0.489 39 Y N -1.017 119.215 120.300 -0.112 0.000 2.689 39 Y HA 0.804 5.355 4.550 0.001 0.000 0.333 39 Y C -1.019 174.693 175.900 -0.312 0.000 1.208 39 Y CA -1.457 56.523 58.100 -0.201 0.000 1.055 39 Y CB 1.273 39.625 38.460 -0.181 0.000 1.304 39 Y HN 0.600 nan 8.280 nan 0.000 0.455 40 K N 1.376 121.607 120.400 -0.282 0.000 2.535 40 K HA 0.695 5.015 4.320 0.001 0.000 0.251 40 K C -1.683 174.418 176.600 -0.832 0.000 0.942 40 K CA -0.217 55.656 56.287 -0.690 0.000 0.798 40 K CB 2.083 33.970 32.500 -1.021 0.000 1.267 40 K HN 1.029 nan 8.250 nan 0.000 0.434 41 S N 2.599 117.790 115.700 -0.848 0.000 2.599 41 S HA 0.762 5.233 4.470 0.001 0.000 0.294 41 S C -1.080 173.044 174.600 -0.792 0.000 1.094 41 S CA -0.904 56.857 58.200 -0.732 0.000 0.931 41 S CB 1.032 63.978 63.200 -0.423 0.000 1.093 41 S HN 0.517 nan 8.310 nan 0.000 0.488 42 W N 0.362 121.570 121.300 -0.153 0.000 2.998 42 W HA 0.567 5.227 4.660 0.000 0.000 0.335 42 W C 0.503 177.054 176.519 0.053 0.000 1.110 42 W CA -0.099 57.239 57.345 -0.012 0.000 1.230 42 W CB 1.632 31.122 29.460 0.050 0.000 1.405 42 W HN 1.450 nan 8.180 nan 0.000 0.493 43 G N 2.249 111.243 108.800 0.323 0.000 2.627 43 G HA2 -0.166 3.795 3.960 0.001 0.000 0.214 43 G HA3 -0.166 3.795 3.960 0.001 0.000 0.214 43 G C -1.253 173.871 174.900 0.372 0.000 1.331 43 G CA -0.945 44.337 45.100 0.303 0.000 0.891 43 G HN 0.503 nan 8.290 nan 0.000 0.539 44 R N -0.890 119.797 120.500 0.312 0.000 2.686 44 R HA 0.569 4.909 4.340 0.001 0.000 0.283 44 R C 0.424 176.791 176.300 0.111 0.000 0.978 44 R CA -0.968 55.245 56.100 0.188 0.000 0.897 44 R CB 1.568 31.919 30.300 0.085 0.000 1.192 44 R HN 0.597 nan 8.270 nan 0.000 0.457 45 M N 2.742 122.255 119.600 -0.146 0.000 2.243 45 M HA 0.053 4.533 4.480 0.001 0.000 0.341 45 M C 0.360 176.617 176.300 -0.071 0.000 1.130 45 M CA -0.111 55.083 55.300 -0.178 0.000 1.162 45 M CB 0.572 32.926 32.600 -0.410 0.000 1.497 45 M HN 0.630 nan 8.290 nan 0.000 0.456 46 N N 1.793 120.472 118.700 -0.034 0.000 2.364 46 N HA 0.114 4.855 4.740 0.001 0.000 0.264 46 N C 0.474 175.961 175.510 -0.039 0.000 1.263 46 N CA -0.662 52.371 53.050 -0.029 0.000 0.959 46 N CB 0.088 38.565 38.487 -0.018 0.000 1.204 46 N HN 0.419 nan 8.380 nan 0.000 0.550 47 V N -0.553 119.344 119.914 -0.029 0.000 2.392 47 V HA -0.183 3.937 4.120 0.001 0.000 0.249 47 V C 2.287 178.366 176.094 -0.024 0.000 1.059 47 V CA 2.096 64.379 62.300 -0.028 0.000 1.051 47 V CB -0.936 30.875 31.823 -0.020 0.000 0.658 47 V HN 0.782 nan 8.190 nan 0.000 0.455 48 S N -1.323 114.366 115.700 -0.017 0.000 2.489 48 S HA 0.031 4.501 4.470 0.001 0.000 0.228 48 S C 0.942 175.537 174.600 -0.008 0.000 0.995 48 S CA 0.044 58.239 58.200 -0.009 0.000 0.934 48 S CB -0.228 62.970 63.200 -0.003 0.000 0.771 48 S HN 0.611 nan 8.310 nan 0.000 0.522 49 R N 1.054 121.541 120.500 -0.021 0.000 3.336 49 R HA -0.144 4.197 4.340 0.001 0.000 0.260 49 R C -0.889 175.413 176.300 0.003 0.000 1.032 49 R CA 0.953 57.034 56.100 -0.031 0.000 0.693 49 R CB -2.151 28.121 30.300 -0.047 0.000 1.134 49 R HN 0.518 nan 8.270 nan 0.000 0.433 50 D N -1.027 119.385 120.400 0.020 0.000 2.556 50 D HA -0.024 4.617 4.640 0.001 0.000 0.237 50 D C 0.353 176.691 176.300 0.063 0.000 1.296 50 D CA -0.350 53.670 54.000 0.033 0.000 0.807 50 D CB -0.125 40.691 40.800 0.027 0.000 1.084 50 D HN 0.329 nan 8.370 nan 0.000 0.510 51 N N 0.367 119.128 118.700 0.102 0.000 2.380 51 N HA 0.053 4.793 4.740 0.001 0.000 0.255 51 N C -0.515 175.167 175.510 0.286 0.000 1.158 51 N CA -0.549 52.625 53.050 0.205 0.000 0.878 51 N CB -0.671 37.906 38.487 0.151 0.000 1.138 51 N HN 0.142 nan 8.380 nan 0.000 0.509 52 C N 1.116 120.523 119.300 0.179 0.000 2.499 52 C HA 0.500 4.961 4.460 0.001 0.000 0.386 52 C C 0.080 175.055 174.990 -0.024 0.000 1.293 52 C CA -0.293 58.825 59.018 0.167 0.000 1.884 52 C CB -0.652 27.173 27.740 0.143 0.000 2.509 52 C HN 0.257 nan 8.230 nan 0.000 0.566 53 V N 8.728 128.581 119.914 -0.102 0.000 2.384 53 V HA 0.392 4.512 4.120 0.001 0.000 0.287 53 V C 0.177 176.096 176.094 -0.291 0.000 1.020 53 V CA -0.225 61.923 62.300 -0.253 0.000 0.850 53 V CB 1.372 32.979 31.823 -0.360 0.000 0.987 53 V HN 0.744 nan 8.190 nan 0.000 0.436 54 I N 5.384 125.758 120.570 -0.326 0.000 2.342 54 I HA 0.371 4.542 4.170 0.001 0.000 0.291 54 I C -0.327 175.623 176.117 -0.279 0.000 1.010 54 I CA -0.485 60.604 61.300 -0.353 0.000 1.308 54 I CB 1.622 39.277 38.000 -0.575 0.000 1.400 54 I HN 0.272 nan 8.210 nan 0.000 0.488 55 V N 5.865 125.639 119.914 -0.233 0.000 2.398 55 V HA 0.266 4.386 4.120 0.001 0.000 0.286 55 V C -0.199 175.907 176.094 0.020 0.000 1.026 55 V CA -0.593 61.630 62.300 -0.128 0.000 0.868 55 V CB 1.422 33.089 31.823 -0.261 0.000 0.982 55 V HN 0.797 nan 8.190 nan 0.000 0.443 56 C N 5.250 124.615 119.300 0.108 0.000 2.307 56 C HA 0.592 5.052 4.460 0.001 0.000 0.340 56 C C 0.610 175.701 174.990 0.168 0.000 1.275 56 C CA -0.718 58.377 59.018 0.128 0.000 1.811 56 C CB -0.584 27.293 27.740 0.228 0.000 2.372 56 C HN 1.083 nan 8.230 nan 0.000 0.531 57 H N 0.833 119.934 119.070 0.052 0.000 2.408 57 H HA 0.671 5.227 4.556 0.001 0.000 0.345 57 H C 0.473 175.853 175.328 0.087 0.000 1.547 57 H CA -0.201 55.925 56.048 0.130 0.000 1.447 57 H CB 0.047 29.879 29.762 0.117 0.000 1.686 57 H HN 0.562 nan 8.280 nan 0.000 0.625 58 T N -1.896 112.744 114.554 0.144 0.000 2.936 58 T HA 0.188 4.538 4.350 0.001 0.000 0.282 58 T C 1.278 176.091 174.700 0.188 0.000 1.003 58 T CA -0.492 61.600 62.100 -0.014 0.000 1.005 58 T CB 1.118 69.771 68.868 -0.358 0.000 1.097 58 T HN 0.601 nan 8.240 nan 0.000 0.532 59 L N 1.336 122.613 121.223 0.089 0.000 2.011 59 L HA -0.147 4.193 4.340 0.001 0.000 0.225 59 L C 2.309 179.289 176.870 0.184 0.000 1.084 59 L CA 3.039 57.920 54.840 0.068 0.000 0.791 59 L CB -1.168 40.907 42.059 0.027 0.000 0.898 59 L HN 1.081 nan 8.230 nan 0.000 0.440 60 T N -4.036 110.591 114.554 0.121 0.000 3.092 60 T HA 0.259 4.610 4.350 0.001 0.000 0.258 60 T C 0.719 175.640 174.700 0.369 0.000 1.031 60 T CA 0.222 62.424 62.100 0.169 0.000 0.925 60 T CB -0.473 68.351 68.868 -0.073 0.000 1.036 60 T HN 0.502 nan 8.240 nan 0.000 0.544 61 S N 1.705 117.504 115.700 0.165 0.000 2.669 61 S HA 0.646 5.116 4.470 0.001 0.000 0.270 61 S C 0.512 174.964 174.600 -0.246 0.000 1.225 61 S CA -0.184 57.972 58.200 -0.073 0.000 0.991 61 S CB 1.372 64.373 63.200 -0.332 0.000 0.987 61 S HN 0.639 nan 8.310 nan 0.000 0.552 62 S N 1.140 116.551 115.700 -0.482 0.000 2.666 62 S HA 0.664 5.134 4.470 0.001 0.000 0.279 62 S C 1.224 175.561 174.600 -0.440 0.000 1.149 62 S CA -0.360 57.522 58.200 -0.531 0.000 1.020 62 S CB 0.294 63.150 63.200 -0.573 0.000 1.127 62 S HN 1.385 nan 8.310 nan 0.000 0.537 63 A N -0.707 121.981 122.820 -0.220 0.000 2.209 63 A HA 0.118 4.439 4.320 0.001 0.000 0.212 63 A C 0.462 178.031 177.584 -0.025 0.000 1.158 63 A CA 0.541 52.508 52.037 -0.117 0.000 0.742 63 A CB -1.104 17.809 19.000 -0.145 0.000 0.790 63 A HN 0.817 nan 8.150 nan 0.000 0.472 64 H N -0.474 118.617 119.070 0.035 0.000 2.855 64 H HA 0.302 4.858 4.556 0.001 0.000 0.238 64 H C 1.198 176.562 175.328 0.060 0.000 1.847 64 H CA -0.123 55.995 56.048 0.116 0.000 1.368 64 H CB 0.088 29.860 29.762 0.015 0.000 1.758 64 H HN 0.058 nan 8.280 nan 0.000 0.546 65 V N 1.191 121.154 119.914 0.082 0.000 2.469 65 V HA -0.293 3.827 4.120 0.001 0.000 0.251 65 V C 2.255 177.988 176.094 -0.602 0.000 1.064 65 V CA 2.379 64.437 62.300 -0.404 0.000 1.066 65 V CB -0.624 31.105 31.823 -0.157 0.000 0.667 65 V HN 0.822 nan 8.190 nan 0.000 0.461 66 T N -1.387 112.835 114.554 -0.554 0.000 2.946 66 T HA -0.180 4.170 4.350 0.001 0.000 0.271 66 T C 1.778 176.345 174.700 -0.222 0.000 1.104 66 T CA 1.512 63.273 62.100 -0.567 0.000 1.114 66 T CB -0.461 68.047 68.868 -0.600 0.000 0.867 66 T HN 0.659 nan 8.240 nan 0.000 0.513 67 S N 0.212 115.829 115.700 -0.138 0.000 2.503 67 S HA 0.061 4.532 4.470 0.001 0.000 0.217 67 S C 1.705 176.396 174.600 0.152 0.000 0.999 67 S CA -0.144 58.075 58.200 0.031 0.000 0.914 67 S CB -0.612 62.645 63.200 0.094 0.000 0.782 67 S HN 0.906 nan 8.310 nan 0.000 0.520 68 W N -2.185 119.165 121.300 0.083 0.000 2.741 68 W HA 0.494 5.154 4.660 0.001 0.000 0.317 68 W C -0.300 176.351 176.519 0.220 0.000 1.029 68 W CA -0.578 56.813 57.345 0.076 0.000 1.511 68 W CB -0.247 29.197 29.460 -0.028 0.000 1.025 68 W HN 0.288 nan 8.180 nan 0.000 0.554 69 W N 4.029 125.119 121.300 -0.351 0.000 1.710 69 W HA 0.328 4.988 4.660 0.000 0.000 0.326 69 W C -1.569 174.937 176.519 -0.023 0.000 0.801 69 W CA -2.959 54.273 57.345 -0.188 0.000 2.715 69 W CB -0.316 28.907 29.460 -0.395 0.000 1.934 69 W HN -0.219 nan 8.180 nan 0.000 0.609 70 P HA -0.142 nan 4.420 nan 0.000 0.220 70 P C 1.532 178.902 177.300 0.116 0.000 1.148 70 P CA 2.066 65.222 63.100 0.093 0.000 0.803 70 P CB -0.153 31.570 31.700 0.039 0.000 0.782 71 T N -3.742 110.845 114.554 0.055 0.000 3.113 71 T HA 0.071 4.421 4.350 0.001 0.000 0.256 71 T C 1.616 176.228 174.700 -0.147 0.000 1.131 71 T CA 0.173 62.259 62.100 -0.024 0.000 1.074 71 T CB -0.923 67.928 68.868 -0.028 0.000 0.944 71 T HN -0.117 nan 8.240 nan 0.000 0.516 72 L N -0.085 120.986 121.223 -0.254 0.000 2.552 72 L HA 0.405 4.745 4.340 0.001 0.000 0.227 72 L C -0.053 176.429 176.870 -0.647 0.000 1.146 72 L CA 0.605 55.063 54.840 -0.637 0.000 0.858 72 L CB -0.459 40.933 42.059 -1.112 0.000 0.969 72 L HN 0.263 nan 8.230 nan 0.000 0.451 73 F N -0.606 119.209 119.950 -0.225 0.000 2.421 73 F HA 0.637 5.164 4.527 0.001 0.000 0.337 73 F C 0.922 176.651 175.800 -0.118 0.000 1.105 73 F CA -0.306 57.596 58.000 -0.163 0.000 1.049 73 F CB 1.352 40.204 39.000 -0.246 0.000 1.139 73 F HN -0.056 nan 8.300 nan 0.000 0.479 74 G N 2.040 110.885 108.800 0.075 0.000 2.392 74 G HA2 -0.024 3.936 3.960 0.001 0.000 0.677 74 G HA3 -0.024 3.936 3.960 0.001 0.000 0.677 74 G C -1.618 173.291 174.900 0.015 0.000 1.334 74 G CA -1.219 43.914 45.100 0.054 0.000 0.961 74 G HN 0.545 nan 8.290 nan 0.000 0.616 75 Q N 0.562 120.373 119.800 0.018 0.000 2.269 75 Q HA 0.374 4.715 4.340 0.001 0.000 0.300 75 Q C 1.631 177.620 176.000 -0.019 0.000 1.070 75 Q CA 2.307 58.111 55.803 0.002 0.000 0.957 75 Q CB 0.279 29.019 28.738 0.004 0.000 1.131 75 Q HN 2.536 nan 8.270 nan 0.000 0.377 76 G N 4.248 113.031 108.800 -0.027 0.000 2.234 76 G HA2 -0.237 3.724 3.960 0.001 0.000 0.260 76 G HA3 -0.237 3.724 3.960 0.001 0.000 0.260 76 G C 0.318 175.178 174.900 -0.067 0.000 0.987 76 G CA 0.366 45.442 45.100 -0.040 0.000 0.625 76 G HN 0.564 nan 8.290 nan 0.000 0.532 77 R N 0.016 120.463 120.500 -0.088 0.000 2.517 77 R HA 0.786 5.126 4.340 0.001 0.000 0.250 77 R C 1.882 178.047 176.300 -0.225 0.000 1.213 77 R CA 0.131 56.129 56.100 -0.170 0.000 1.146 77 R CB -0.403 29.780 30.300 -0.194 0.000 1.279 77 R HN 0.448 nan 8.270 nan 0.000 0.597 78 A N 0.646 123.208 122.820 -0.430 0.000 1.873 78 A HA -0.042 4.279 4.320 0.001 0.000 0.215 78 A C 0.472 177.770 177.584 -0.476 0.000 1.186 78 A CA 1.183 52.882 52.037 -0.563 0.000 0.616 78 A CB -0.334 18.079 19.000 -0.977 0.000 0.823 78 A HN 0.399 nan 8.150 nan 0.000 0.442 79 F N 1.449 121.114 119.950 -0.476 0.000 2.467 79 F HA 0.300 4.828 4.527 0.001 0.000 0.349 79 F C -0.044 175.617 175.800 -0.232 0.000 1.182 79 F CA -1.950 55.742 58.000 -0.513 0.000 1.279 79 F CB -0.179 38.121 39.000 -1.167 0.000 1.626 79 F HN 0.066 nan 8.300 nan 0.000 0.596 80 D N 1.667 122.168 120.400 0.168 0.000 2.393 80 D HA 0.032 4.673 4.640 0.001 0.000 0.232 80 D C 1.319 177.730 176.300 0.185 0.000 1.192 80 D CA 0.123 54.209 54.000 0.142 0.000 0.882 80 D CB 1.022 41.888 40.800 0.110 0.000 1.038 80 D HN 0.481 nan 8.370 nan 0.000 0.499 81 T N -0.058 114.594 114.554 0.162 0.000 3.098 81 T HA -0.067 4.283 4.350 0.001 0.000 0.266 81 T C 1.628 176.400 174.700 0.120 0.000 1.145 81 T CA 0.348 62.561 62.100 0.189 0.000 1.092 81 T CB 0.095 69.095 68.868 0.221 0.000 0.908 81 T HN 0.132 nan 8.240 nan 0.000 0.526 82 S N 1.101 116.833 115.700 0.054 0.000 2.470 82 S HA 0.160 4.630 4.470 0.001 0.000 0.225 82 S C 2.041 176.599 174.600 -0.070 0.000 1.006 82 S CA 0.112 58.313 58.200 0.001 0.000 0.934 82 S CB 0.024 63.213 63.200 -0.018 0.000 0.778 82 S HN 0.561 nan 8.310 nan 0.000 0.517 83 R N -1.054 119.349 120.500 -0.162 0.000 2.221 83 R HA 0.277 4.618 4.340 0.001 0.000 0.195 83 R C -0.384 175.645 176.300 -0.452 0.000 0.956 83 R CA 0.420 56.260 56.100 -0.434 0.000 1.064 83 R CB 0.394 30.204 30.300 -0.816 0.000 1.049 83 R HN 0.334 nan 8.270 nan 0.000 0.534 84 Y N -0.901 119.445 120.300 0.076 0.000 2.570 84 Y HA 0.334 4.884 4.550 0.001 0.000 0.345 84 Y C -0.826 175.184 175.900 0.184 0.000 1.014 84 Y CA -1.484 56.677 58.100 0.102 0.000 1.063 84 Y CB 1.514 40.011 38.460 0.061 0.000 1.272 84 Y HN -0.190 nan 8.280 nan 0.000 0.477 85 F N 4.420 124.502 119.950 0.220 0.000 2.334 85 F HA 0.519 5.046 4.527 0.001 0.000 0.367 85 F C -1.111 174.771 175.800 0.138 0.000 1.115 85 F CA -1.146 56.945 58.000 0.152 0.000 1.116 85 F CB 0.136 39.185 39.000 0.082 0.000 1.230 85 F HN 0.172 nan 8.300 nan 0.000 0.484 86 I N 8.069 128.553 120.570 -0.142 0.000 2.353 86 I HA 0.413 4.584 4.170 0.001 0.000 0.293 86 I C -0.234 175.720 176.117 -0.272 0.000 0.992 86 I CA -0.688 60.525 61.300 -0.146 0.000 1.268 86 I CB 1.191 39.232 38.000 0.068 0.000 1.387 86 I HN 0.639 nan 8.210 nan 0.000 0.478 87 I N 5.982 126.369 120.570 -0.305 0.000 2.619 87 I HA 0.454 4.624 4.170 0.001 0.000 0.292 87 I C -1.428 174.622 176.117 -0.112 0.000 1.100 87 I CA -0.323 60.808 61.300 -0.282 0.000 1.043 87 I CB 2.187 39.917 38.000 -0.451 0.000 1.239 87 I HN 0.713 nan 8.210 nan 0.000 0.420 88 C N 8.209 127.495 119.300 -0.024 0.000 2.364 88 C HA 0.702 5.162 4.460 0.001 0.000 0.324 88 C C -0.935 174.018 174.990 -0.062 0.000 1.234 88 C CA -0.547 58.471 59.018 -0.000 0.000 1.417 88 C CB 0.381 28.216 27.740 0.158 0.000 2.101 88 C HN 0.678 nan 8.230 nan 0.000 0.466 89 L N 5.735 126.854 121.223 -0.173 0.000 2.309 89 L HA 0.486 4.827 4.340 0.001 0.000 0.282 89 L C 0.624 177.373 176.870 -0.202 0.000 1.036 89 L CA 0.066 54.723 54.840 -0.305 0.000 0.806 89 L CB 0.745 42.282 42.059 -0.871 0.000 1.220 89 L HN 0.710 nan 8.230 nan 0.000 0.429 90 N N 1.495 120.199 118.700 0.007 0.000 2.513 90 N HA 0.105 4.845 4.740 0.001 0.000 0.268 90 N C -0.906 174.783 175.510 0.299 0.000 1.180 90 N CA -0.392 52.777 53.050 0.198 0.000 0.948 90 N CB 0.492 39.090 38.487 0.185 0.000 1.083 90 N HN 0.441 nan 8.380 nan 0.000 0.455 91 Y N 2.201 122.725 120.300 0.374 0.000 2.457 91 Y HA 0.062 4.612 4.550 0.001 0.000 0.341 91 Y C 0.806 176.792 175.900 0.143 0.000 1.240 91 Y CA -0.916 57.289 58.100 0.176 0.000 1.437 91 Y CB 0.673 39.128 38.460 -0.008 0.000 1.328 91 Y HN 0.277 nan 8.280 nan 0.000 0.588 92 L N 2.038 123.420 121.223 0.265 0.000 2.485 92 L HA 0.153 4.493 4.340 0.001 0.000 0.275 92 L C 1.226 178.158 176.870 0.104 0.000 1.207 92 L CA 1.009 55.949 54.840 0.167 0.000 0.855 92 L CB -0.043 42.161 42.059 0.241 0.000 1.114 92 L HN 1.090 nan 8.230 nan 0.000 0.485 93 G N 1.397 110.093 108.800 -0.173 0.000 2.232 93 G HA2 -0.270 3.690 3.960 0.001 0.000 0.226 93 G HA3 -0.270 3.690 3.960 0.001 0.000 0.226 93 G C 0.385 175.182 174.900 -0.172 0.000 0.996 93 G CA 0.150 45.115 45.100 -0.226 0.000 0.626 93 G HN 0.658 nan 8.290 nan 0.000 0.509 94 S N 1.637 117.302 115.700 -0.058 0.000 2.592 94 S HA 0.558 5.028 4.470 0.001 0.000 0.271 94 S C -0.567 173.865 174.600 -0.279 0.000 1.326 94 S CA -0.468 57.712 58.200 -0.033 0.000 1.024 94 S CB 1.430 64.764 63.200 0.224 0.000 0.921 94 S HN 0.154 nan 8.310 nan 0.000 0.527 95 P HA 0.112 nan 4.420 nan 0.000 0.245 95 P C -0.043 176.916 177.300 -0.568 0.000 1.212 95 P CA 0.484 63.122 63.100 -0.770 0.000 0.774 95 P CB -0.109 30.730 31.700 -1.435 0.000 0.999 96 F N -0.000 119.933 119.950 -0.027 0.000 2.730 96 F HA 0.472 4.999 4.527 0.001 0.000 0.295 96 F C 1.807 177.628 175.800 0.035 0.000 1.143 96 F CA 0.292 58.311 58.000 0.031 0.000 1.367 96 F CB -0.016 39.009 39.000 0.042 0.000 0.970 96 F HN 0.082 nan 8.300 nan 0.000 0.514 97 G N -1.070 107.804 108.800 0.123 0.000 2.796 97 G HA2 -0.206 3.754 3.960 0.001 0.000 0.198 97 G HA3 -0.206 3.754 3.960 0.001 0.000 0.198 97 G C 0.521 175.466 174.900 0.077 0.000 1.062 97 G CA -0.226 44.932 45.100 0.096 0.000 0.752 97 G HN 0.172 nan 8.290 nan 0.000 0.487 98 S N 1.156 116.911 115.700 0.092 0.000 2.600 98 S HA 0.623 5.093 4.470 0.001 0.000 0.265 98 S C 0.895 175.511 174.600 0.027 0.000 1.325 98 S CA 0.251 58.507 58.200 0.094 0.000 1.002 98 S CB 1.211 64.503 63.200 0.153 0.000 0.921 98 S HN 1.597 nan 8.310 nan 0.000 0.554 99 A N 0.807 123.658 122.820 0.053 0.000 2.546 99 A HA 0.534 4.854 4.320 0.001 0.000 0.243 99 A C 0.760 178.087 177.584 -0.429 0.000 1.063 99 A CA 0.516 52.563 52.037 0.016 0.000 0.757 99 A CB -0.741 18.392 19.000 0.221 0.000 0.991 99 A HN 1.078 nan 8.150 nan 0.000 0.503 100 G N 1.399 109.747 108.800 -0.753 0.000 2.488 100 G HA2 0.495 4.455 3.960 0.001 0.000 0.301 100 G HA3 0.495 4.455 3.960 0.001 0.000 0.301 100 G C -2.636 171.805 174.900 -0.766 0.000 1.339 100 G CA -0.223 44.038 45.100 -1.397 0.000 0.803 100 G HN 0.215 nan 8.290 nan 0.000 0.482 101 P HA -0.032 nan 4.420 nan 0.000 0.218 101 P C 1.542 178.835 177.300 -0.011 0.000 1.146 101 P CA 1.317 64.370 63.100 -0.078 0.000 0.820 101 P CB 0.177 31.850 31.700 -0.045 0.000 0.778 102 C N -1.674 117.577 119.300 -0.083 0.000 2.696 102 C HA 0.173 4.633 4.460 0.001 0.000 0.264 102 C C 1.384 176.389 174.990 0.024 0.000 1.288 102 C CA 0.098 59.106 59.018 -0.017 0.000 1.717 102 C CB -1.403 26.316 27.740 -0.035 0.000 1.893 102 C HN 0.262 nan 8.230 nan 0.000 0.577 103 S N 1.015 116.752 115.700 0.063 0.000 2.617 103 S HA 0.515 4.986 4.470 0.001 0.000 0.283 103 S C -3.048 171.608 174.600 0.094 0.000 1.189 103 S CA -1.251 57.007 58.200 0.097 0.000 1.036 103 S CB 0.810 64.080 63.200 0.117 0.000 1.014 103 S HN 0.009 nan 8.310 nan 0.000 0.522 104 P HA 0.103 nan 4.420 nan 0.000 0.264 104 P C -0.821 176.304 177.300 -0.291 0.000 1.183 104 P CA 0.217 63.264 63.100 -0.089 0.000 0.763 104 P CB 0.215 31.887 31.700 -0.047 0.000 0.807 105 D N 4.449 124.572 120.400 -0.462 0.000 2.316 105 D HA 0.125 4.765 4.640 0.001 0.000 0.245 105 D C -1.559 174.533 176.300 -0.346 0.000 1.171 105 D CA -2.191 51.347 54.000 -0.770 0.000 0.856 105 D CB 0.725 41.171 40.800 -0.590 0.000 1.090 105 D HN 0.136 nan 8.370 nan 0.000 0.476 106 P HA -0.007 nan 4.420 nan 0.000 0.226 106 P C 0.093 177.354 177.300 -0.064 0.000 1.153 106 P CA 0.649 63.698 63.100 -0.084 0.000 0.777 106 P CB 0.441 32.139 31.700 -0.003 0.000 0.794 107 D N -1.449 118.903 120.400 -0.081 0.000 2.349 107 D HA 0.230 4.870 4.640 0.001 0.000 0.214 107 D C 0.846 177.115 176.300 -0.053 0.000 1.063 107 D CA 0.100 54.074 54.000 -0.044 0.000 0.847 107 D CB 0.042 40.833 40.800 -0.016 0.000 0.933 107 D HN 0.095 nan 8.370 nan 0.000 0.513 112 R N 2.564 123.031 120.500 -0.056 0.000 2.494 112 R HA 0.177 4.518 4.340 0.001 0.000 0.291 112 R C -2.272 173.976 176.300 -0.086 0.000 0.953 112 R CA -0.767 55.295 56.100 -0.062 0.000 1.098 112 R CB -1.051 29.213 30.300 -0.060 0.000 0.911 112 R HN 0.314 nan 8.270 nan 0.000 0.407 113 P HA 0.049 nan 4.420 nan 0.000 0.272 113 P C 0.459 177.749 177.300 -0.016 0.000 1.230 113 P CA -0.206 62.871 63.100 -0.039 0.000 0.788 113 P CB 0.300 32.001 31.700 0.001 0.000 0.949 114 Y N 0.984 121.311 120.300 0.045 0.000 2.241 114 Y HA -0.196 4.355 4.550 0.001 0.000 0.286 114 Y C 2.185 178.118 175.900 0.056 0.000 1.166 114 Y CA 1.970 60.127 58.100 0.095 0.000 1.203 114 Y CB -1.030 37.574 38.460 0.240 0.000 0.977 114 Y HN 0.657 nan 8.280 nan 0.000 0.529 115 G N 0.281 109.179 108.800 0.164 0.000 2.614 115 G HA2 -0.427 3.534 3.960 0.001 0.000 0.303 115 G HA3 -0.427 3.534 3.960 0.001 0.000 0.303 115 G C 1.254 176.209 174.900 0.092 0.000 1.270 115 G CA 0.731 45.855 45.100 0.039 0.000 0.988 115 G HN 0.727 nan 8.290 nan 0.000 0.551 116 A N -0.865 121.975 122.820 0.033 0.000 2.216 116 A HA 0.208 4.528 4.320 0.001 0.000 0.214 116 A C 2.026 179.679 177.584 0.115 0.000 1.160 116 A CA 2.204 54.288 52.037 0.077 0.000 0.725 116 A CB -0.206 18.796 19.000 0.004 0.000 0.784 116 A HN 0.417 nan 8.150 nan 0.000 0.472 117 K N -1.012 119.473 120.400 0.140 0.000 2.374 117 K HA 0.175 4.496 4.320 0.001 0.000 0.196 117 K C -0.174 176.526 176.600 0.166 0.000 1.023 117 K CA -0.468 55.902 56.287 0.138 0.000 1.103 117 K CB -0.462 32.117 32.500 0.131 0.000 0.848 117 K HN 0.505 nan 8.250 nan 0.000 0.528 118 F N 3.697 123.676 119.950 0.049 0.000 2.602 118 F HA 0.015 4.543 4.527 0.001 0.000 0.385 118 F C -1.682 174.062 175.800 -0.094 0.000 1.063 118 F CA -1.575 56.343 58.000 -0.137 0.000 1.233 118 F CB 0.344 39.229 39.000 -0.191 0.000 1.067 118 F HN -0.028 nan 8.300 nan 0.000 0.564 119 P HA 0.048 nan 4.420 nan 0.000 0.270 119 P C -1.087 175.959 177.300 -0.424 0.000 1.223 119 P CA -0.342 62.445 63.100 -0.521 0.000 0.785 119 P CB 0.490 31.867 31.700 -0.538 0.000 0.923 120 R N 1.258 121.648 120.500 -0.184 0.000 2.449 120 R HA 0.306 4.646 4.340 0.001 0.000 0.296 120 R C 0.097 176.337 176.300 -0.100 0.000 1.047 120 R CA 0.442 56.491 56.100 -0.085 0.000 1.018 120 R CB -0.377 29.898 30.300 -0.042 0.000 0.962 120 R HN 0.623 nan 8.270 nan 0.000 0.428 121 T N 0.267 114.802 114.554 -0.031 0.000 2.932 121 T HA 0.645 4.995 4.350 0.001 0.000 0.289 121 T C -0.003 174.687 174.700 -0.018 0.000 1.039 121 T CA -0.627 61.471 62.100 -0.004 0.000 1.024 121 T CB 1.805 70.724 68.868 0.084 0.000 1.090 121 T HN 0.601 nan 8.240 nan 0.000 0.496 122 T N -0.884 113.650 114.554 -0.034 0.000 2.927 122 T HA 0.509 4.859 4.350 0.001 0.000 0.286 122 T C 1.469 176.087 174.700 -0.137 0.000 1.040 122 T CA -1.158 60.895 62.100 -0.080 0.000 1.010 122 T CB 0.753 69.576 68.868 -0.074 0.000 1.177 122 T HN 0.428 nan 8.240 nan 0.000 0.546 123 I N 0.458 120.887 120.570 -0.234 0.000 2.208 123 I HA -0.140 4.030 4.170 0.001 0.000 0.245 123 I C 2.716 178.636 176.117 -0.328 0.000 1.097 123 I CA 1.480 62.500 61.300 -0.466 0.000 1.363 123 I CB -1.145 36.504 38.000 -0.585 0.000 1.051 123 I HN 0.720 nan 8.210 nan 0.000 0.413 124 R N 0.652 121.024 120.500 -0.214 0.000 2.096 124 R HA -0.153 4.187 4.340 0.001 0.000 0.235 124 R C 1.888 178.131 176.300 -0.095 0.000 1.127 124 R CA 1.314 57.307 56.100 -0.179 0.000 0.968 124 R CB -0.259 29.945 30.300 -0.160 0.000 0.861 124 R HN 0.414 nan 8.270 nan 0.000 0.440 125 D N 0.798 121.180 120.400 -0.030 0.000 2.123 125 D HA -0.153 4.487 4.640 0.001 0.000 0.196 125 D C 1.426 177.733 176.300 0.011 0.000 0.992 125 D CA 1.216 55.282 54.000 0.110 0.000 0.833 125 D CB -0.280 40.608 40.800 0.148 0.000 0.954 125 D HN 0.160 nan 8.370 nan 0.000 0.455 126 D N 0.310 120.656 120.400 -0.091 0.000 2.097 126 D HA -0.100 4.540 4.640 0.001 0.000 0.195 126 D C 2.358 178.425 176.300 -0.388 0.000 0.989 126 D CA 0.467 54.309 54.000 -0.265 0.000 0.827 126 D CB -0.273 40.503 40.800 -0.040 0.000 0.966 126 D HN 0.066 nan 8.370 nan 0.000 0.456 127 V N 1.160 120.939 119.914 -0.225 0.000 2.295 127 V HA -0.248 3.872 4.120 0.001 0.000 0.246 127 V C 2.545 178.485 176.094 -0.256 0.000 1.049 127 V CA 1.603 63.651 62.300 -0.421 0.000 1.024 127 V CB -0.383 31.058 31.823 -0.636 0.000 0.648 127 V HN 0.117 nan 8.190 nan 0.000 0.447 128 R N -0.555 119.912 120.500 -0.055 0.000 2.080 128 R HA -0.141 4.199 4.340 0.001 0.000 0.236 128 R C 2.337 178.723 176.300 0.144 0.000 1.137 128 R CA 2.086 58.282 56.100 0.159 0.000 0.943 128 R CB -0.441 30.047 30.300 0.313 0.000 0.846 128 R HN 0.462 nan 8.270 nan 0.000 0.431 129 I N -0.008 120.510 120.570 -0.087 0.000 2.439 129 I HA -0.253 3.918 4.170 0.001 0.000 0.251 129 I C 1.777 177.932 176.117 0.064 0.000 1.139 129 I CA 1.369 62.483 61.300 -0.310 0.000 1.438 129 I CB -0.018 37.435 38.000 -0.913 0.000 1.085 129 I HN 0.309 nan 8.210 nan 0.000 0.427 130 H N -0.164 118.946 119.070 0.067 0.000 2.321 130 H HA -0.189 4.367 4.556 0.001 0.000 0.300 130 H C 2.276 177.794 175.328 0.317 0.000 1.087 130 H CA 1.033 57.215 56.048 0.224 0.000 1.319 130 H CB -0.055 29.971 29.762 0.440 0.000 1.379 130 H HN 0.230 nan 8.280 nan 0.000 0.501 131 R N 1.374 122.155 120.500 0.468 0.000 2.127 131 R HA -0.170 4.170 4.340 0.001 0.000 0.238 131 R C 1.970 178.392 176.300 0.203 0.000 1.134 131 R CA 1.508 57.852 56.100 0.408 0.000 0.975 131 R CB -0.029 30.377 30.300 0.176 0.000 0.865 131 R HN 0.520 nan 8.270 nan 0.000 0.447 132 Q N -0.252 119.639 119.800 0.153 0.000 2.084 132 Q HA -0.133 4.207 4.340 0.001 0.000 0.202 132 Q C 2.195 178.248 176.000 0.089 0.000 0.978 132 Q CA 1.806 57.674 55.803 0.109 0.000 0.844 132 Q CB -0.015 28.796 28.738 0.123 0.000 0.898 132 Q HN 0.212 nan 8.270 nan 0.000 0.426 133 V N 1.406 121.374 119.914 0.090 0.000 2.287 133 V HA -0.279 3.841 4.120 0.001 0.000 0.248 133 V C 2.243 178.336 176.094 -0.002 0.000 1.053 133 V CA 1.626 63.938 62.300 0.020 0.000 1.027 133 V CB -0.618 31.181 31.823 -0.040 0.000 0.646 133 V HN 0.367 nan 8.190 nan 0.000 0.447 134 L N -0.291 120.977 121.223 0.075 0.000 2.083 134 L HA -0.187 4.153 4.340 0.001 0.000 0.209 134 L C 2.372 179.295 176.870 0.088 0.000 1.083 134 L CA 1.501 56.397 54.840 0.094 0.000 0.752 134 L CB -0.819 41.366 42.059 0.211 0.000 0.899 134 L HN 0.343 nan 8.230 nan 0.000 0.433 135 D N 0.127 120.578 120.400 0.084 0.000 2.117 135 D HA -0.153 4.488 4.640 0.001 0.000 0.197 135 D C 2.362 178.678 176.300 0.026 0.000 0.987 135 D CA 1.106 55.132 54.000 0.044 0.000 0.829 135 D CB -0.056 40.754 40.800 0.016 0.000 0.961 135 D HN 0.206 nan 8.370 nan 0.000 0.460 136 R N -0.109 120.407 120.500 0.026 0.000 2.115 136 R HA 0.045 4.386 4.340 0.001 0.000 0.230 136 R C 2.283 178.586 176.300 0.005 0.000 1.111 136 R CA 0.429 56.540 56.100 0.019 0.000 0.976 136 R CB -0.146 30.171 30.300 0.029 0.000 0.870 136 R HN 0.230 nan 8.270 nan 0.000 0.445 137 L N -0.561 120.656 121.223 -0.010 0.000 2.465 137 L HA 0.057 4.398 4.340 0.001 0.000 0.224 137 L C 1.164 178.003 176.870 -0.052 0.000 1.145 137 L CA 0.714 55.535 54.840 -0.032 0.000 0.834 137 L CB -0.092 41.944 42.059 -0.038 0.000 0.944 137 L HN 0.477 nan 8.230 nan 0.000 0.451 138 G N 0.047 108.835 108.800 -0.020 0.000 2.132 138 G HA2 -0.236 3.725 3.960 0.001 0.000 0.228 138 G HA3 -0.236 3.725 3.960 0.001 0.000 0.228 138 G C 0.175 175.067 174.900 -0.013 0.000 1.000 138 G CA -0.041 45.047 45.100 -0.020 0.000 0.693 138 G HN 0.084 nan 8.290 nan 0.000 0.515 139 V N 0.496 120.422 119.914 0.020 0.000 2.485 139 V HA 0.184 4.305 4.120 0.001 0.000 0.287 139 V C 1.740 177.907 176.094 0.123 0.000 1.022 139 V CA 0.895 63.230 62.300 0.058 0.000 1.067 139 V CB 0.957 32.841 31.823 0.101 0.000 0.967 139 V HN 0.511 nan 8.190 nan 0.000 0.479 140 R N 2.700 123.258 120.500 0.096 0.000 2.206 140 R HA 0.219 4.560 4.340 0.001 0.000 0.198 140 R C 0.673 177.085 176.300 0.187 0.000 0.986 140 R CA 0.298 56.474 56.100 0.127 0.000 1.029 140 R CB 0.459 30.798 30.300 0.066 0.000 0.966 140 R HN 0.741 nan 8.270 nan 0.000 0.487 141 Q N 0.127 119.982 119.800 0.092 0.000 2.435 141 Q HA 0.405 4.745 4.340 0.001 0.000 0.282 141 Q C -1.728 174.194 176.000 -0.131 0.000 1.020 141 Q CA -0.601 55.201 55.803 -0.002 0.000 0.820 141 Q CB 2.273 31.028 28.738 0.028 0.000 1.436 141 Q HN 0.022 nan 8.270 nan 0.000 0.395 142 I N 2.304 122.700 120.570 -0.291 0.000 2.339 142 I HA 0.340 4.510 4.170 0.001 0.000 0.290 142 I C 0.739 176.763 176.117 -0.155 0.000 0.994 142 I CA -0.173 60.965 61.300 -0.269 0.000 1.191 142 I CB 1.765 39.491 38.000 -0.457 0.000 1.343 142 I HN 0.883 nan 8.210 nan 0.000 0.458 143 A N 5.296 128.057 122.820 -0.100 0.000 1.929 143 A HA 0.488 4.809 4.320 0.001 0.000 0.216 143 A C 0.992 178.507 177.584 -0.114 0.000 1.176 143 A CA 1.320 53.316 52.037 -0.068 0.000 0.628 143 A CB -0.000 19.003 19.000 0.005 0.000 0.816 143 A HN 0.816 nan 8.150 nan 0.000 0.444 144 A N -2.151 120.578 122.820 -0.152 0.000 2.594 144 A HA 0.546 4.866 4.320 0.001 0.000 0.296 144 A C -1.336 176.160 177.584 -0.148 0.000 1.056 144 A CA -0.339 51.635 52.037 -0.106 0.000 0.693 144 A CB 0.720 19.664 19.000 -0.093 0.000 1.278 144 A HN 0.513 nan 8.150 nan 0.000 0.408 145 V N 1.372 121.233 119.914 -0.088 0.000 2.495 145 V HA 0.663 4.783 4.120 0.001 0.000 0.298 145 V C -0.531 175.565 176.094 0.003 0.000 1.031 145 V CA -0.519 61.702 62.300 -0.132 0.000 0.871 145 V CB 1.579 33.307 31.823 -0.159 0.000 0.988 145 V HN 0.807 nan 8.190 nan 0.000 0.432 146 V N 3.256 123.184 119.914 0.024 0.000 2.588 146 V HA 0.998 5.118 4.120 0.001 0.000 0.304 146 V C 0.298 176.510 176.094 0.196 0.000 1.042 146 V CA -0.138 62.245 62.300 0.139 0.000 0.877 146 V CB 1.768 33.730 31.823 0.232 0.000 0.996 146 V HN 1.091 nan 8.190 nan 0.000 0.425 147 G N 2.414 111.339 108.800 0.209 0.000 2.655 147 G HA2 0.783 4.744 3.960 0.001 0.000 0.296 147 G HA3 0.783 4.744 3.960 0.001 0.000 0.296 147 G C -1.088 173.839 174.900 0.045 0.000 1.485 147 G CA 0.168 45.379 45.100 0.185 0.000 0.869 147 G HN 1.070 nan 8.290 nan 0.000 0.540 151 G N 0.288 109.120 108.800 0.053 0.000 2.462 151 G HA2 -0.090 3.870 3.960 0.001 0.000 0.220 151 G HA3 -0.090 3.870 3.960 0.001 0.000 0.220 151 G C 1.212 176.195 174.900 0.139 0.000 1.121 151 G CA 1.185 46.371 45.100 0.143 0.000 0.758 151 G HN 0.631 nan 8.290 nan 0.000 0.559 152 G N 0.247 109.064 108.800 0.028 0.000 2.484 152 G HA2 -0.026 3.935 3.960 0.001 0.000 0.218 152 G HA3 -0.026 3.935 3.960 0.001 0.000 0.218 152 G C 1.783 176.704 174.900 0.035 0.000 1.130 152 G CA 0.647 45.769 45.100 0.037 0.000 0.784 152 G HN 0.445 nan 8.290 nan 0.000 0.543 153 M N -0.399 119.157 119.600 -0.073 0.000 2.160 153 M HA 0.064 4.545 4.480 0.001 0.000 0.264 153 M C 2.343 178.541 176.300 -0.170 0.000 1.073 153 M CA 1.066 56.166 55.300 -0.333 0.000 1.142 153 M CB -0.321 31.793 32.600 -0.809 0.000 1.358 153 M HN 0.202 nan 8.290 nan 0.000 0.422 154 H N -0.045 118.984 119.070 -0.069 0.000 2.319 154 H HA -0.111 4.446 4.556 0.001 0.000 0.299 154 H C 2.185 177.716 175.328 0.339 0.000 1.092 154 H CA 2.126 58.243 56.048 0.114 0.000 1.302 154 H CB -0.821 29.082 29.762 0.236 0.000 1.373 154 H HN 0.292 nan 8.280 nan 0.000 0.497 155 T N 0.871 115.685 114.554 0.433 0.000 2.607 155 T HA -0.193 4.158 4.350 0.001 0.000 0.267 155 T C 2.191 177.091 174.700 0.332 0.000 1.049 155 T CA 1.570 63.898 62.100 0.379 0.000 1.162 155 T CB -0.514 68.488 68.868 0.223 0.000 0.863 155 T HN 0.185 nan 8.240 nan 0.000 0.424 156 L N 0.697 122.070 121.223 0.251 0.000 2.079 156 L HA -0.120 4.220 4.340 0.001 0.000 0.210 156 L C 2.900 179.986 176.870 0.360 0.000 1.081 156 L CA 1.200 56.197 54.840 0.262 0.000 0.752 156 L CB -0.484 41.732 42.059 0.260 0.000 0.896 156 L HN 0.214 nan 8.230 nan 0.000 0.433 157 E N -0.857 119.515 120.200 0.285 0.000 2.107 157 E HA -0.192 4.158 4.350 0.001 0.000 0.191 157 E C 2.024 178.704 176.600 0.133 0.000 0.982 157 E CA 1.052 57.561 56.400 0.182 0.000 0.809 157 E CB -0.195 29.463 29.700 -0.071 0.000 0.756 157 E HN 0.539 nan 8.360 nan 0.000 0.459 158 W N 1.522 122.919 121.300 0.160 0.000 2.342 158 W HA -0.165 4.495 4.660 0.001 0.000 0.297 158 W C 2.511 179.144 176.519 0.190 0.000 1.213 158 W CA 1.475 58.948 57.345 0.213 0.000 1.251 158 W CB -0.373 29.246 29.460 0.265 0.000 1.136 158 W HN 0.067 nan 8.180 nan 0.000 0.526 159 A N -0.796 122.230 122.820 0.343 0.000 2.084 159 A HA -0.209 4.111 4.320 0.001 0.000 0.221 159 A C 1.524 179.084 177.584 -0.041 0.000 1.161 159 A CA 1.272 53.379 52.037 0.116 0.000 0.653 159 A CB -1.181 17.789 19.000 -0.049 0.000 0.802 159 A HN 0.338 nan 8.150 nan 0.000 0.457 160 F N -1.851 118.111 119.950 0.021 0.000 2.748 160 F HA 0.124 4.652 4.527 0.001 0.000 0.299 160 F C 1.478 177.270 175.800 -0.013 0.000 1.154 160 F CA 0.236 58.209 58.000 -0.045 0.000 1.446 160 F CB -0.407 38.506 39.000 -0.144 0.000 1.112 160 F HN 0.258 nan 8.300 nan 0.000 0.584 161 F N 0.427 120.548 119.950 0.285 0.000 2.451 161 F HA 0.151 4.679 4.527 0.001 0.000 0.299 161 F C 1.551 177.484 175.800 0.223 0.000 1.101 161 F CA 0.571 58.736 58.000 0.276 0.000 1.436 161 F CB -0.429 38.846 39.000 0.458 0.000 1.074 161 F HN 0.018 nan 8.300 nan 0.000 0.553 162 G N 0.123 109.113 108.800 0.316 0.000 2.629 162 G HA2 -0.148 3.813 3.960 0.001 0.000 0.686 162 G HA3 -0.148 3.813 3.960 0.001 0.000 0.686 162 G C -2.303 172.714 174.900 0.196 0.000 1.232 162 G CA -0.581 44.639 45.100 0.199 0.000 0.803 162 G HN -0.092 nan 8.290 nan 0.000 0.638 163 P HA 0.001 nan 4.420 nan 0.000 0.230 163 P C 1.073 178.437 177.300 0.108 0.000 1.158 163 P CA 1.326 64.484 63.100 0.097 0.000 0.769 163 P CB 0.315 32.052 31.700 0.062 0.000 0.807 164 E N -1.364 118.920 120.200 0.139 0.000 2.112 164 E HA -0.159 4.191 4.350 0.001 0.000 0.190 164 E C 1.722 178.443 176.600 0.201 0.000 0.979 164 E CA 0.606 57.090 56.400 0.140 0.000 0.814 164 E CB -0.191 29.585 29.700 0.128 0.000 0.762 164 E HN 0.125 nan 8.360 nan 0.000 0.460 165 Y N 0.116 120.477 120.300 0.101 0.000 2.262 165 Y HA 0.122 4.673 4.550 0.001 0.000 0.295 165 Y C 0.334 176.308 175.900 0.124 0.000 1.121 165 Y CA 0.550 58.711 58.100 0.102 0.000 1.144 165 Y CB 0.584 39.107 38.460 0.104 0.000 1.043 165 Y HN -0.275 nan 8.280 nan 0.000 0.528 166 V N 3.402 123.382 119.914 0.110 0.000 2.313 166 V HA 0.281 4.401 4.120 0.001 0.000 0.278 166 V C 0.690 176.811 176.094 0.044 0.000 1.017 166 V CA -0.462 61.849 62.300 0.019 0.000 0.823 166 V CB 1.273 33.211 31.823 0.191 0.000 1.010 166 V HN 0.258 nan 8.190 nan 0.000 0.443 167 R N 2.557 123.052 120.500 -0.007 0.000 2.093 167 R HA 0.157 4.498 4.340 0.001 0.000 0.224 167 R C 0.149 176.462 176.300 0.022 0.000 1.101 167 R CA 0.823 56.926 56.100 0.006 0.000 0.979 167 R CB 0.297 30.584 30.300 -0.021 0.000 0.877 167 R HN 0.524 nan 8.270 nan 0.000 0.441 168 K N 0.312 120.733 120.400 0.036 0.000 2.532 168 K HA 0.413 4.733 4.320 0.001 0.000 0.265 168 K C -1.060 175.640 176.600 0.167 0.000 0.948 168 K CA -0.630 55.734 56.287 0.128 0.000 0.842 168 K CB 2.752 35.297 32.500 0.075 0.000 1.392 168 K HN -0.041 nan 8.250 nan 0.000 0.436 169 I N -2.012 118.695 120.570 0.228 0.000 2.608 169 I HA 0.595 4.765 4.170 0.001 0.000 0.295 169 I C -0.763 175.414 176.117 0.100 0.000 1.049 169 I CA -1.136 60.258 61.300 0.155 0.000 1.063 169 I CB 2.105 40.175 38.000 0.117 0.000 1.248 169 I HN 0.185 nan 8.210 nan 0.000 0.424 170 V N 5.261 125.216 119.914 0.068 0.000 2.266 170 V HA 0.374 4.495 4.120 0.001 0.000 0.266 170 V C -2.345 173.775 176.094 0.044 0.000 1.036 170 V CA -1.261 61.025 62.300 -0.023 0.000 0.828 170 V CB 0.667 32.487 31.823 -0.005 0.000 1.081 170 V HN 0.653 nan 8.190 nan 0.000 0.449 171 P HA 0.435 nan 4.420 nan 0.000 0.281 171 P C -0.626 176.738 177.300 0.107 0.000 1.252 171 P CA 0.027 63.178 63.100 0.085 0.000 0.778 171 P CB 1.466 33.219 31.700 0.089 0.000 0.895 172 I N 2.014 122.644 120.570 0.100 0.000 2.436 172 I HA 0.448 4.619 4.170 0.001 0.000 0.289 172 I C 0.206 176.396 176.117 0.122 0.000 1.010 172 I CA -1.076 60.296 61.300 0.120 0.000 1.098 172 I CB 1.768 39.804 38.000 0.061 0.000 1.266 172 I HN 0.437 nan 8.210 nan 0.000 0.434 173 A N 3.548 126.567 122.820 0.331 0.000 2.251 173 A HA -0.131 4.190 4.320 0.001 0.000 0.283 173 A C 0.144 177.886 177.584 0.264 0.000 1.415 173 A CA 1.435 53.748 52.037 0.460 0.000 0.742 173 A CB -1.475 17.755 19.000 0.383 0.000 1.151 173 A HN 0.869 nan 8.150 nan 0.000 0.354 174 T N -0.853 113.846 114.554 0.241 0.000 2.665 174 T HA 0.831 5.181 4.350 0.001 0.000 0.303 174 T C -0.268 174.290 174.700 -0.236 0.000 1.334 174 T CA 0.594 62.486 62.100 -0.346 0.000 1.011 174 T CB 1.343 70.120 68.868 -0.152 0.000 1.573 174 T HN 2.109 nan 8.240 nan 0.000 0.492 175 S N -0.737 114.896 115.700 -0.112 0.000 2.627 175 S HA 0.461 4.931 4.470 0.001 0.000 0.283 175 S C 0.776 175.502 174.600 0.210 0.000 1.127 175 S CA -0.607 57.651 58.200 0.097 0.000 0.863 175 S CB 0.962 64.344 63.200 0.303 0.000 1.121 175 S HN 0.826 nan 8.310 nan 0.000 0.479 176 C N 0.414 119.782 119.300 0.115 0.000 2.514 176 C HA 0.470 4.931 4.460 0.001 0.000 0.271 176 C C 1.180 176.019 174.990 -0.251 0.000 1.399 176 C CA 0.049 59.084 59.018 0.030 0.000 1.765 176 C CB -1.419 26.317 27.740 -0.007 0.000 1.893 176 C HN 0.843 nan 8.230 nan 0.000 0.531 177 R N -0.104 120.335 120.500 -0.101 0.000 2.664 177 R HA 0.298 4.638 4.340 0.001 0.000 0.266 177 R C -1.347 175.013 176.300 0.101 0.000 1.046 177 R CA -0.477 55.536 56.100 -0.144 0.000 0.885 177 R CB 0.641 30.885 30.300 -0.093 0.000 1.254 177 R HN 0.059 nan 8.270 nan 0.000 0.465 178 Q N 1.624 121.493 119.800 0.115 0.000 2.330 178 Q HA 0.181 4.521 4.340 0.001 0.000 0.279 178 Q C -1.030 175.044 176.000 0.125 0.000 1.024 178 Q CA 0.537 56.436 55.803 0.160 0.000 0.900 178 Q CB 0.875 29.698 28.738 0.143 0.000 1.221 178 Q HN 0.560 nan 8.270 nan 0.000 0.396 179 S N 1.662 117.451 115.700 0.149 0.000 2.621 179 S HA 0.677 5.147 4.470 0.001 0.000 0.302 179 S C 0.977 175.664 174.600 0.146 0.000 1.093 179 S CA -0.499 57.786 58.200 0.141 0.000 1.017 179 S CB 1.562 64.862 63.200 0.168 0.000 1.077 179 S HN 0.757 nan 8.310 nan 0.000 0.517 180 G N 0.639 109.520 108.800 0.135 0.000 2.418 180 G HA2 -0.177 3.784 3.960 0.001 0.000 0.217 180 G HA3 -0.177 3.784 3.960 0.001 0.000 0.217 180 G C 1.131 176.131 174.900 0.167 0.000 1.158 180 G CA 0.490 45.663 45.100 0.121 0.000 0.771 180 G HN 0.843 nan 8.290 nan 0.000 0.545 181 W N 0.542 121.844 121.300 0.002 0.000 2.315 181 W HA -0.238 4.422 4.660 0.001 0.000 0.323 181 W C 2.352 178.918 176.519 0.078 0.000 1.233 181 W CA 1.623 58.979 57.345 0.020 0.000 1.267 181 W CB -0.513 28.977 29.460 0.049 0.000 1.160 181 W HN 0.273 nan 8.180 nan 0.000 0.474 182 C N 0.401 119.786 119.300 0.141 0.000 2.457 182 C HA -0.024 4.436 4.460 0.001 0.000 0.278 182 C C 3.102 178.185 174.990 0.154 0.000 1.309 182 C CA 1.347 60.394 59.018 0.049 0.000 1.735 182 C CB -1.554 26.230 27.740 0.074 0.000 1.992 182 C HN 0.489 nan 8.230 nan 0.000 0.493 183 A N 0.751 123.650 122.820 0.132 0.000 1.933 183 A HA 0.022 4.342 4.320 0.001 0.000 0.218 183 A C 2.351 179.956 177.584 0.035 0.000 1.175 183 A CA 2.097 54.212 52.037 0.131 0.000 0.628 183 A CB -0.809 18.251 19.000 0.100 0.000 0.814 183 A HN 0.562 nan 8.150 nan 0.000 0.444 184 A N -1.282 121.478 122.820 -0.101 0.000 1.877 184 A HA -0.146 4.174 4.320 0.001 0.000 0.216 184 A C 2.015 179.355 177.584 -0.407 0.000 1.186 184 A CA 1.325 53.194 52.037 -0.280 0.000 0.620 184 A CB -0.967 17.787 19.000 -0.409 0.000 0.822 184 A HN 0.745 nan 8.150 nan 0.000 0.443 185 W N -1.248 119.768 121.300 -0.473 0.000 2.338 185 W HA -0.134 4.526 4.660 0.001 0.000 0.304 185 W C 2.012 178.179 176.519 -0.586 0.000 1.212 185 W CA 0.905 57.858 57.345 -0.652 0.000 1.264 185 W CB -0.446 28.427 29.460 -0.977 0.000 1.142 185 W HN 0.372 nan 8.180 nan 0.000 0.512 186 F N -0.419 119.561 119.950 0.050 0.000 2.293 186 F HA -0.097 4.430 4.527 0.001 0.000 0.297 186 F C 2.324 178.146 175.800 0.036 0.000 1.089 186 F CA 1.337 59.372 58.000 0.058 0.000 1.377 186 F CB -0.654 38.389 39.000 0.071 0.000 1.051 186 F HN -0.211 nan 8.300 nan 0.000 0.511 187 E N 0.478 120.758 120.200 0.133 0.000 2.072 187 E HA -0.145 4.205 4.350 0.001 0.000 0.191 187 E C 2.036 178.618 176.600 -0.030 0.000 0.985 187 E CA 2.005 58.439 56.400 0.055 0.000 0.801 187 E CB -0.590 29.137 29.700 0.044 0.000 0.750 187 E HN 0.171 nan 8.360 nan 0.000 0.452 188 T N 0.828 115.330 114.554 -0.086 0.000 2.665 188 T HA -0.236 4.114 4.350 0.001 0.000 0.268 188 T C 1.802 176.451 174.700 -0.085 0.000 1.035 188 T CA 1.856 63.886 62.100 -0.116 0.000 1.151 188 T CB -0.310 68.442 68.868 -0.193 0.000 0.862 188 T HN 0.313 nan 8.240 nan 0.000 0.438 189 Q N 0.252 120.031 119.800 -0.035 0.000 2.084 189 Q HA -0.044 4.296 4.340 0.001 0.000 0.202 189 Q C 2.679 178.641 176.000 -0.063 0.000 0.978 189 Q CA 1.211 57.010 55.803 -0.007 0.000 0.844 189 Q CB -0.141 28.679 28.738 0.137 0.000 0.898 189 Q HN 0.443 nan 8.270 nan 0.000 0.426 190 R N 0.452 120.900 120.500 -0.087 0.000 2.092 190 R HA -0.134 4.207 4.340 0.001 0.000 0.231 190 R C 2.243 178.058 176.300 -0.808 0.000 1.119 190 R CA 1.224 57.081 56.100 -0.406 0.000 0.970 190 R CB -0.147 29.906 30.300 -0.410 0.000 0.864 190 R HN 0.384 nan 8.270 nan 0.000 0.440 191 Q N -0.070 119.453 119.800 -0.462 0.000 2.181 191 Q HA -0.183 4.157 4.340 0.001 0.000 0.205 191 Q C 2.307 178.198 176.000 -0.182 0.000 0.980 191 Q CA 1.424 57.075 55.803 -0.253 0.000 0.862 191 Q CB -0.225 28.486 28.738 -0.046 0.000 0.905 191 Q HN 0.410 nan 8.270 nan 0.000 0.429 192 C N 0.110 119.302 119.300 -0.180 0.000 2.403 192 C HA -0.169 4.291 4.460 0.001 0.000 0.279 192 C C 2.409 177.299 174.990 -0.168 0.000 1.269 192 C CA 0.626 59.560 59.018 -0.140 0.000 1.774 192 C CB -0.864 26.797 27.740 -0.132 0.000 1.993 192 C HN 0.467 nan 8.230 nan 0.000 0.496 193 I N -1.134 119.264 120.570 -0.286 0.000 2.339 193 I HA -0.096 4.074 4.170 0.001 0.000 0.245 193 I C 2.333 178.212 176.117 -0.398 0.000 1.096 193 I CA 1.110 62.209 61.300 -0.335 0.000 1.408 193 I CB -0.535 37.238 38.000 -0.378 0.000 1.092 193 I HN 0.190 nan 8.210 nan 0.000 0.423 194 Y N 1.133 121.168 120.300 -0.443 0.000 2.241 194 Y HA -0.282 4.268 4.550 0.001 0.000 0.286 194 Y C 2.028 177.889 175.900 -0.065 0.000 1.166 194 Y CA 0.856 58.755 58.100 -0.335 0.000 1.203 194 Y CB -1.127 37.265 38.460 -0.113 0.000 0.977 194 Y HN 0.273 nan 8.280 nan 0.000 0.529 195 D N -0.733 119.718 120.400 0.087 0.000 2.339 195 D HA -0.035 4.606 4.640 0.001 0.000 0.217 195 D C 0.136 176.476 176.300 0.067 0.000 1.050 195 D CA 0.316 54.365 54.000 0.083 0.000 0.856 195 D CB -0.133 40.695 40.800 0.046 0.000 0.922 195 D HN 0.251 nan 8.370 nan 0.000 0.518 196 D N 1.589 122.022 120.400 0.055 0.000 2.343 196 D HA 0.024 4.664 4.640 0.001 0.000 0.255 196 D C -1.415 174.957 176.300 0.119 0.000 1.187 196 D CA -1.757 52.276 54.000 0.057 0.000 0.875 196 D CB 1.960 42.771 40.800 0.019 0.000 1.136 196 D HN -0.046 nan 8.370 nan 0.000 0.469 197 P HA -0.112 nan 4.420 nan 0.000 0.226 197 P C 0.692 178.061 177.300 0.114 0.000 1.146 197 P CA 0.785 63.946 63.100 0.101 0.000 0.773 197 P CB 0.376 32.115 31.700 0.065 0.000 0.772 198 K N -1.602 118.864 120.400 0.110 0.000 2.426 198 K HA -0.053 4.267 4.320 0.001 0.000 0.193 198 K C 1.929 178.630 176.600 0.169 0.000 1.028 198 K CA 0.156 56.505 56.287 0.104 0.000 1.047 198 K CB -0.260 32.271 32.500 0.051 0.000 0.821 198 K HN 0.193 nan 8.250 nan 0.000 0.513 199 Y N 1.150 121.494 120.300 0.074 0.000 2.220 199 Y HA -0.081 4.469 4.550 0.001 0.000 0.291 199 Y C 0.470 176.525 175.900 0.259 0.000 1.129 199 Y CA 0.932 59.123 58.100 0.152 0.000 1.161 199 Y CB 0.235 38.783 38.460 0.146 0.000 0.997 199 Y HN -0.076 nan 8.280 nan 0.000 0.522 200 L N 2.129 123.393 121.223 0.068 0.000 3.548 200 L HA -0.343 3.997 4.340 0.001 0.000 0.443 200 L C -0.246 176.485 176.870 -0.231 0.000 1.286 200 L CA 0.891 55.710 54.840 -0.035 0.000 0.863 200 L CB -2.290 39.783 42.059 0.023 0.000 1.734 200 L HN 0.497 nan 8.230 nan 0.000 0.873 201 D N -0.366 119.800 120.400 -0.391 0.000 2.882 201 D HA -0.166 4.474 4.640 0.001 0.000 0.229 201 D C 1.270 177.187 176.300 -0.638 0.000 1.167 201 D CA 2.116 55.846 54.000 -0.451 0.000 0.759 201 D CB -0.639 40.073 40.800 -0.146 0.000 1.088 201 D HN 1.000 nan 8.370 nan 0.000 0.425 202 G N -0.889 107.254 108.800 -1.095 0.000 2.175 202 G HA2 -0.305 3.655 3.960 0.001 0.000 0.244 202 G HA3 -0.305 3.655 3.960 0.001 0.000 0.244 202 G C 0.584 175.260 174.900 -0.373 0.000 0.982 202 G CA 0.265 45.071 45.100 -0.490 0.000 0.641 202 G HN 0.405 nan 8.290 nan 0.000 0.527 203 E N -0.014 120.009 120.200 -0.295 0.000 2.444 203 E HA 0.180 4.530 4.350 0.001 0.000 0.191 203 E C 0.984 177.473 176.600 -0.185 0.000 1.041 203 E CA -0.265 55.997 56.400 -0.229 0.000 0.883 203 E CB -0.291 29.330 29.700 -0.131 0.000 1.024 203 E HN 0.820 nan 8.360 nan 0.000 0.470 204 Y N 0.843 121.103 120.300 -0.066 0.000 2.607 204 Y HA 0.106 4.656 4.550 0.001 0.000 0.348 204 Y C 0.453 176.357 175.900 0.008 0.000 1.261 204 Y CA -1.237 56.858 58.100 -0.009 0.000 1.480 204 Y CB 0.109 38.590 38.460 0.035 0.000 1.358 204 Y HN -0.235 nan 8.280 nan 0.000 0.630 205 D N 1.520 122.022 120.400 0.171 0.000 2.350 205 D HA 0.040 4.680 4.640 0.001 0.000 0.249 205 D C 0.757 177.200 176.300 0.238 0.000 1.119 205 D CA -0.222 53.845 54.000 0.111 0.000 0.886 205 D CB 1.544 42.391 40.800 0.077 0.000 1.195 205 D HN 0.618 nan 8.370 nan 0.000 0.437 206 V N 3.176 123.179 119.914 0.149 0.000 2.688 206 V HA -0.151 3.969 4.120 0.001 0.000 0.256 206 V C 0.595 176.794 176.094 0.175 0.000 1.084 206 V CA 1.930 64.358 62.300 0.213 0.000 1.103 206 V CB -0.269 31.617 31.823 0.106 0.000 0.688 206 V HN 0.639 nan 8.190 nan 0.000 0.480 207 D N -0.645 119.816 120.400 0.102 0.000 2.402 207 D HA 0.141 4.781 4.640 0.001 0.000 0.216 207 D C -0.002 176.334 176.300 0.060 0.000 1.128 207 D CA 0.198 54.229 54.000 0.051 0.000 0.833 207 D CB 0.550 41.353 40.800 0.006 0.000 0.971 207 D HN 0.477 nan 8.370 nan 0.000 0.503 208 D N 1.235 121.697 120.400 0.102 0.000 2.749 208 D HA 0.044 4.685 4.640 0.001 0.000 0.338 208 D C -0.020 176.323 176.300 0.072 0.000 1.236 208 D CA -0.308 53.740 54.000 0.080 0.000 0.845 208 D CB 0.309 41.156 40.800 0.078 0.000 1.080 208 D HN -0.220 nan 8.370 nan 0.000 0.497 209 Q N 1.021 120.824 119.800 0.004 0.000 2.454 209 Q HA 0.192 4.533 4.340 0.001 0.000 0.247 209 Q C -1.947 173.944 176.000 -0.182 0.000 1.028 209 Q CA -1.329 54.358 55.803 -0.194 0.000 0.910 209 Q CB 0.515 29.176 28.738 -0.129 0.000 1.276 209 Q HN 0.332 nan 8.270 nan 0.000 0.489 210 P HA 0.006 nan 4.420 nan 0.000 0.241 210 P C 0.610 177.848 177.300 -0.104 0.000 1.760 210 P CA 0.226 63.251 63.100 -0.125 0.000 1.081 210 P CB -0.180 31.467 31.700 -0.089 0.000 1.975 211 V N 2.865 122.735 119.914 -0.072 0.000 2.490 211 V HA -0.206 3.914 4.120 0.001 0.000 0.250 211 V C 2.597 178.664 176.094 -0.045 0.000 1.061 211 V CA 1.684 63.951 62.300 -0.054 0.000 1.064 211 V CB -0.843 30.961 31.823 -0.032 0.000 0.670 211 V HN 0.401 nan 8.190 nan 0.000 0.461 212 R N 0.029 120.505 120.500 -0.040 0.000 2.127 212 R HA 0.021 4.361 4.340 0.001 0.000 0.217 212 R C 2.484 178.752 176.300 -0.054 0.000 1.074 212 R CA 1.120 57.198 56.100 -0.037 0.000 0.991 212 R CB -0.625 29.661 30.300 -0.024 0.000 0.895 212 R HN 0.564 nan 8.270 nan 0.000 0.450 213 G N 1.559 110.320 108.800 -0.066 0.000 2.421 213 G HA2 -0.221 3.740 3.960 0.001 0.000 0.216 213 G HA3 -0.221 3.740 3.960 0.001 0.000 0.216 213 G C 1.487 176.312 174.900 -0.125 0.000 1.171 213 G CA 0.253 45.295 45.100 -0.097 0.000 0.775 213 G HN 0.094 nan 8.290 nan 0.000 0.543 214 L N 0.032 121.186 121.223 -0.114 0.000 2.012 214 L HA -0.114 4.226 4.340 0.001 0.000 0.210 214 L C 3.012 179.851 176.870 -0.052 0.000 1.073 214 L CA 1.555 56.331 54.840 -0.107 0.000 0.748 214 L CB -0.399 41.615 42.059 -0.075 0.000 0.891 214 L HN 0.342 nan 8.230 nan 0.000 0.431 215 E N -0.793 119.391 120.200 -0.027 0.000 2.049 215 E HA -0.242 4.109 4.350 0.001 0.000 0.198 215 E C 1.980 178.530 176.600 -0.083 0.000 1.007 215 E CA 2.085 58.469 56.400 -0.026 0.000 0.809 215 E CB -0.150 29.531 29.700 -0.031 0.000 0.749 215 E HN 0.515 nan 8.360 nan 0.000 0.450 216 T N 0.869 115.369 114.554 -0.091 0.000 2.708 216 T HA -0.151 4.199 4.350 0.001 0.000 0.266 216 T C 2.017 176.635 174.700 -0.137 0.000 1.037 216 T CA 1.205 63.245 62.100 -0.101 0.000 1.146 216 T CB -0.299 68.520 68.868 -0.082 0.000 0.865 216 T HN 0.265 nan 8.240 nan 0.000 0.435 217 A N 1.625 124.342 122.820 -0.171 0.000 1.940 217 A HA -0.157 4.163 4.320 0.001 0.000 0.219 217 A C 2.297 179.725 177.584 -0.260 0.000 1.176 217 A CA 2.033 53.944 52.037 -0.210 0.000 0.631 217 A CB -0.501 18.307 19.000 -0.319 0.000 0.814 217 A HN 0.330 nan 8.150 nan 0.000 0.446 218 R N -0.161 120.153 120.500 -0.309 0.000 2.100 218 R HA 0.056 4.396 4.340 0.001 0.000 0.220 218 R C 1.993 178.101 176.300 -0.320 0.000 1.091 218 R CA 1.656 57.511 56.100 -0.407 0.000 0.986 218 R CB -0.384 29.615 30.300 -0.502 0.000 0.888 218 R HN 0.521 nan 8.270 nan 0.000 0.444 219 K N 0.100 120.362 120.400 -0.229 0.000 2.020 219 K HA -0.157 4.163 4.320 0.001 0.000 0.212 219 K C 1.995 178.457 176.600 -0.230 0.000 1.050 219 K CA 2.132 58.299 56.287 -0.200 0.000 0.929 219 K CB -0.314 32.103 32.500 -0.138 0.000 0.714 219 K HN 0.192 nan 8.250 nan 0.000 0.443 220 I N 0.754 121.191 120.570 -0.221 0.000 2.127 220 I HA -0.313 3.858 4.170 0.001 0.000 0.241 220 I C 2.548 178.389 176.117 -0.459 0.000 1.075 220 I CA 1.278 62.428 61.300 -0.250 0.000 1.334 220 I CB -0.519 37.403 38.000 -0.129 0.000 1.040 220 I HN 0.193 nan 8.210 nan 0.000 0.405 221 A N 1.129 123.655 122.820 -0.490 0.000 1.892 221 A HA -0.264 4.056 4.320 0.001 0.000 0.218 221 A C 2.079 178.982 177.584 -1.136 0.000 1.188 221 A CA 2.283 53.844 52.037 -0.793 0.000 0.631 221 A CB -0.835 17.858 19.000 -0.512 0.000 0.822 221 A HN 0.448 nan 8.150 nan 0.000 0.447 222 N N -0.164 118.135 118.700 -0.668 0.000 2.166 222 N HA -0.085 4.655 4.740 0.001 0.000 0.186 222 N C 1.638 176.983 175.510 -0.274 0.000 1.019 222 N CA 1.206 54.011 53.050 -0.408 0.000 0.856 222 N CB -0.435 37.932 38.487 -0.201 0.000 0.993 222 N HN 0.530 nan 8.380 nan 0.000 0.426 223 L N 0.724 121.769 121.223 -0.295 0.000 2.109 223 L HA -0.099 4.242 4.340 0.001 0.000 0.207 223 L C 2.297 178.998 176.870 -0.282 0.000 1.086 223 L CA 1.303 56.027 54.840 -0.193 0.000 0.760 223 L CB -0.676 41.278 42.059 -0.176 0.000 0.910 223 L HN 0.303 nan 8.230 nan 0.000 0.437 224 T N -3.565 110.656 114.554 -0.555 0.000 2.929 224 T HA -0.213 4.138 4.350 0.001 0.000 0.271 224 T C 1.494 176.087 174.700 -0.179 0.000 1.085 224 T CA 0.947 62.682 62.100 -0.608 0.000 1.125 224 T CB -0.447 67.758 68.868 -1.106 0.000 0.874 224 T HN 0.206 nan 8.240 nan 0.000 0.494 225 Y N 1.168 121.408 120.300 -0.100 0.000 2.544 225 Y HA 0.410 4.961 4.550 0.001 0.000 0.286 225 Y C 1.380 177.332 175.900 0.087 0.000 1.141 225 Y CA -0.768 57.376 58.100 0.073 0.000 1.299 225 Y CB -0.228 38.277 38.460 0.074 0.000 1.030 225 Y HN 0.120 nan 8.280 nan 0.000 0.543 226 K N 0.616 121.117 120.400 0.167 0.000 2.177 226 K HA 0.467 4.787 4.320 0.001 0.000 0.238 226 K C 0.463 177.133 176.600 0.116 0.000 1.015 226 K CA -0.274 56.096 56.287 0.138 0.000 0.922 226 K CB 1.264 33.834 32.500 0.116 0.000 1.127 226 K HN 0.105 nan 8.250 nan 0.000 0.469 227 S N -1.211 114.551 115.700 0.104 0.000 2.638 227 S HA 0.341 4.811 4.470 0.001 0.000 0.302 227 S C 0.946 175.586 174.600 0.066 0.000 1.096 227 S CA -0.785 57.466 58.200 0.085 0.000 0.953 227 S CB 2.372 65.622 63.200 0.083 0.000 1.107 227 S HN 0.596 nan 8.310 nan 0.000 0.503 228 K N 0.927 121.360 120.400 0.056 0.000 1.991 228 K HA -0.016 4.305 4.320 0.001 0.000 0.212 228 K C -1.029 175.597 176.600 0.043 0.000 1.049 228 K CA 1.770 58.086 56.287 0.048 0.000 0.932 228 K CB -1.385 31.139 32.500 0.041 0.000 0.717 228 K HN 0.459 nan 8.250 nan 0.000 0.441 229 P HA -0.179 nan 4.420 nan 0.000 0.216 229 P C 0.816 178.131 177.300 0.025 0.000 1.150 229 P CA 1.981 65.094 63.100 0.021 0.000 0.843 229 P CB -0.078 31.629 31.700 0.011 0.000 0.787 230 A N -1.196 121.645 122.820 0.035 0.000 1.897 230 A HA -0.131 4.189 4.320 0.001 0.000 0.215 230 A C 2.119 179.716 177.584 0.023 0.000 1.181 230 A CA 1.613 53.668 52.037 0.030 0.000 0.620 230 A CB -1.261 17.770 19.000 0.051 0.000 0.821 230 A HN 0.025 nan 8.150 nan 0.000 0.443 231 M N 0.014 119.648 119.600 0.056 0.000 2.254 231 M HA -0.076 4.404 4.480 0.001 0.000 0.265 231 M C 1.138 177.506 176.300 0.114 0.000 1.066 231 M CA 1.172 56.530 55.300 0.097 0.000 1.123 231 M CB -1.354 31.317 32.600 0.119 0.000 1.388 231 M HN 0.313 nan 8.290 nan 0.000 0.425 232 D N 0.317 120.766 120.400 0.081 0.000 2.178 232 D HA -0.116 4.524 4.640 0.001 0.000 0.202 232 D C 1.939 178.294 176.300 0.091 0.000 0.974 232 D CA 0.975 55.027 54.000 0.088 0.000 0.841 232 D CB -0.096 40.734 40.800 0.051 0.000 0.953 232 D HN 0.457 nan 8.370 nan 0.000 0.478 233 E N 0.074 120.297 120.200 0.038 0.000 2.106 233 E HA -0.098 4.253 4.350 0.001 0.000 0.192 233 E C 2.093 178.684 176.600 -0.015 0.000 0.984 233 E CA 0.409 56.825 56.400 0.028 0.000 0.806 233 E CB 0.167 29.859 29.700 -0.015 0.000 0.750 233 E HN 0.102 nan 8.360 nan 0.000 0.458 234 R N -0.469 119.936 120.500 -0.158 0.000 2.093 234 R HA 0.018 4.358 4.340 0.001 0.000 0.224 234 R C -0.222 175.589 176.300 -0.815 0.000 1.101 234 R CA 0.668 56.453 56.100 -0.525 0.000 0.979 234 R CB 0.336 30.221 30.300 -0.693 0.000 0.877 234 R HN -0.060 nan 8.270 nan 0.000 0.441 235 F N 0.483 120.384 119.950 -0.082 0.000 2.539 235 F HA 0.306 4.834 4.527 0.001 0.000 0.328 235 F C -0.374 175.412 175.800 -0.024 0.000 1.148 235 F CA -1.095 56.833 58.000 -0.121 0.000 0.940 235 F CB 1.673 40.603 39.000 -0.117 0.000 1.194 235 F HN 0.145 nan 8.300 nan 0.000 0.438 236 H N -0.113 119.017 119.070 0.100 0.000 2.960 236 H HA 0.717 5.273 4.556 0.001 0.000 0.338 236 H C -1.173 174.185 175.328 0.050 0.000 1.261 236 H CA -1.494 54.591 56.048 0.061 0.000 1.136 236 H CB 1.128 30.904 29.762 0.022 0.000 1.875 236 H HN 0.444 nan 8.280 nan 0.000 0.550 237 M N 1.236 120.966 119.600 0.217 0.000 2.274 237 M HA 0.488 4.968 4.480 0.001 0.000 0.344 237 M C 0.314 176.717 176.300 0.172 0.000 1.161 237 M CA -0.756 54.623 55.300 0.130 0.000 1.126 237 M CB 1.470 34.124 32.600 0.090 0.000 1.522 237 M HN 0.843 nan 8.290 nan 0.000 0.461 238 A N 3.700 126.576 122.820 0.092 0.000 2.531 238 A HA 0.351 4.671 4.320 0.001 0.000 0.236 238 A C -2.102 175.526 177.584 0.074 0.000 1.062 238 A CA -0.989 51.098 52.037 0.084 0.000 0.760 238 A CB -1.063 17.962 19.000 0.043 0.000 0.995 238 A HN 0.541 nan 8.150 nan 0.000 0.501 239 P HA 0.104 nan 4.420 nan 0.000 0.269 239 P C 1.429 178.744 177.300 0.025 0.000 1.205 239 P CA 0.588 63.709 63.100 0.035 0.000 0.780 239 P CB 0.293 32.008 31.700 0.024 0.000 0.858 240 G N 0.150 108.959 108.800 0.016 0.000 2.628 240 G HA2 -0.129 3.832 3.960 0.001 0.000 0.217 240 G HA3 -0.129 3.832 3.960 0.001 0.000 0.217 240 G C 0.407 175.313 174.900 0.011 0.000 1.240 240 G CA 1.187 46.294 45.100 0.013 0.000 0.792 240 G HN 0.529 nan 8.290 nan 0.000 0.593 269 Q N -0.462 119.251 119.800 -0.144 0.000 2.288 269 Q HA 0.189 4.529 4.340 0.001 0.000 0.256 269 Q C -2.041 173.861 176.000 -0.163 0.000 0.835 269 Q CA -0.251 55.388 55.803 -0.273 0.000 0.958 269 Q CB 1.677 30.217 28.738 -0.330 0.000 1.125 269 Q HN 0.417 nan 8.270 nan 0.000 0.513 270 P HA 0.106 nan 4.420 nan 0.000 0.274 270 P C 0.879 178.237 177.300 0.096 0.000 1.237 270 P CA 0.010 63.100 63.100 -0.016 0.000 0.793 270 P CB 1.061 32.755 31.700 -0.009 0.000 0.977 271 I N 0.546 121.148 120.570 0.053 0.000 2.423 271 I HA -0.266 3.905 4.170 0.001 0.000 0.254 271 I C 1.938 178.037 176.117 -0.030 0.000 1.151 271 I CA 1.575 62.889 61.300 0.023 0.000 1.421 271 I CB -0.413 37.596 38.000 0.015 0.000 1.079 271 I HN 0.322 nan 8.210 nan 0.000 0.431 272 E N 0.568 120.767 120.200 -0.003 0.000 2.171 272 E HA -0.215 4.135 4.350 0.001 0.000 0.197 272 E C 2.110 178.702 176.600 -0.013 0.000 0.997 272 E CA 1.362 57.756 56.400 -0.010 0.000 0.810 272 E CB -0.414 29.289 29.700 0.005 0.000 0.738 272 E HN 0.529 nan 8.360 nan 0.000 0.467 273 A N 0.083 122.918 122.820 0.026 0.000 2.208 273 A HA 0.030 4.350 4.320 0.001 0.000 0.209 273 A C 2.181 179.743 177.584 -0.037 0.000 1.161 273 A CA 0.268 52.355 52.037 0.082 0.000 0.782 273 A CB -0.104 19.036 19.000 0.233 0.000 0.816 273 A HN 0.132 nan 8.150 nan 0.000 0.477 274 V N -0.480 119.223 119.914 -0.352 0.000 2.343 274 V HA -0.222 3.898 4.120 0.001 0.000 0.247 274 V C 2.797 178.784 176.094 -0.178 0.000 1.051 274 V CA 2.254 64.179 62.300 -0.625 0.000 1.036 274 V CB -0.623 30.836 31.823 -0.606 0.000 0.654 274 V HN 0.678 nan 8.190 nan 0.000 0.451 275 S N 0.639 116.279 115.700 -0.101 0.000 2.368 275 S HA -0.254 4.216 4.470 0.001 0.000 0.226 275 S C 2.248 176.854 174.600 0.011 0.000 1.044 275 S CA 2.595 60.772 58.200 -0.038 0.000 1.062 275 S CB -0.351 62.834 63.200 -0.026 0.000 0.931 275 S HN 0.826 nan 8.310 nan 0.000 0.440 276 S N -0.718 115.011 115.700 0.047 0.000 2.458 276 S HA -0.015 4.455 4.470 0.001 0.000 0.223 276 S C 1.732 176.418 174.600 0.143 0.000 1.019 276 S CA 0.657 58.906 58.200 0.082 0.000 0.937 276 S CB -0.938 62.304 63.200 0.069 0.000 0.788 276 S HN 0.709 nan 8.310 nan 0.000 0.511 277 Y N 2.584 122.922 120.300 0.063 0.000 2.102 277 Y HA -0.187 4.363 4.550 0.000 0.000 0.280 277 Y C 1.927 177.890 175.900 0.106 0.000 1.178 277 Y CA 1.966 60.146 58.100 0.133 0.000 1.146 277 Y CB -0.447 38.130 38.460 0.196 0.000 0.968 277 Y HN 0.228 nan 8.280 nan 0.000 0.504 278 L N -0.242 120.953 121.223 -0.047 0.000 2.027 278 L HA -0.215 4.125 4.340 0.001 0.000 0.206 278 L C 2.736 179.535 176.870 -0.118 0.000 1.074 278 L CA 1.200 55.954 54.840 -0.143 0.000 0.745 278 L CB -0.561 41.471 42.059 -0.045 0.000 0.898 278 L HN 0.152 nan 8.230 nan 0.000 0.433 279 R N -0.635 119.846 120.500 -0.032 0.000 2.073 279 R HA -0.203 4.137 4.340 0.001 0.000 0.234 279 R C 2.185 178.493 176.300 0.013 0.000 1.134 279 R CA 1.745 57.843 56.100 -0.004 0.000 0.952 279 R CB -0.952 29.369 30.300 0.035 0.000 0.850 279 R HN 0.372 nan 8.270 nan 0.000 0.433 280 Y N 2.930 123.184 120.300 -0.076 0.000 2.036 280 Y HA -0.335 4.215 4.550 0.001 0.000 0.273 280 Y C 2.762 178.634 175.900 -0.046 0.000 1.135 280 Y CA 2.367 60.440 58.100 -0.045 0.000 1.106 280 Y CB -0.220 38.226 38.460 -0.022 0.000 0.976 280 Y HN 0.156 nan 8.280 nan 0.000 0.483 281 Q N 0.045 119.672 119.800 -0.287 0.000 2.167 281 Q HA -0.107 4.233 4.340 0.001 0.000 0.202 281 Q C 2.331 178.216 176.000 -0.192 0.000 0.970 281 Q CA 1.195 56.793 55.803 -0.342 0.000 0.855 281 Q CB -0.617 28.008 28.738 -0.190 0.000 0.911 281 Q HN 0.534 nan 8.270 nan 0.000 0.438 282 A N 1.403 124.133 122.820 -0.150 0.000 1.933 282 A HA -0.231 4.090 4.320 0.001 0.000 0.218 282 A C 2.105 179.687 177.584 -0.004 0.000 1.175 282 A CA 1.588 53.582 52.037 -0.072 0.000 0.628 282 A CB -0.487 18.453 19.000 -0.101 0.000 0.814 282 A HN 0.424 nan 8.150 nan 0.000 0.444 283 Q N -0.437 119.329 119.800 -0.057 0.000 2.084 283 Q HA -0.143 4.197 4.340 0.001 0.000 0.202 283 Q C 2.105 178.077 176.000 -0.047 0.000 0.978 283 Q CA 1.783 57.561 55.803 -0.041 0.000 0.844 283 Q CB -0.115 28.598 28.738 -0.041 0.000 0.898 283 Q HN 0.645 nan 8.270 nan 0.000 0.426 284 K N -0.320 120.006 120.400 -0.124 0.000 2.057 284 K HA -0.182 4.139 4.320 0.001 0.000 0.207 284 K C 1.866 178.485 176.600 0.032 0.000 1.049 284 K CA 1.397 57.627 56.287 -0.096 0.000 0.931 284 K CB -0.261 32.102 32.500 -0.229 0.000 0.714 284 K HN 0.173 nan 8.250 nan 0.000 0.440 285 F N 1.460 121.367 119.950 -0.071 0.000 2.069 285 F HA -0.240 4.287 4.527 0.001 0.000 0.298 285 F C 2.140 177.970 175.800 0.050 0.000 1.113 285 F CA 1.647 59.643 58.000 -0.006 0.000 1.214 285 F CB -0.285 38.673 39.000 -0.070 0.000 0.978 285 F HN -0.021 nan 8.300 nan 0.000 0.474 286 A N 0.300 123.098 122.820 -0.038 0.000 2.019 286 A HA -0.046 4.274 4.320 0.001 0.000 0.219 286 A C 2.234 179.768 177.584 -0.084 0.000 1.164 286 A CA 1.471 53.438 52.037 -0.118 0.000 0.644 286 A CB -1.449 17.547 19.000 -0.007 0.000 0.805 286 A HN 0.545 nan 8.150 nan 0.000 0.449 287 A N -0.353 122.446 122.820 -0.034 0.000 2.119 287 A HA 0.166 4.486 4.320 0.001 0.000 0.216 287 A C 1.725 179.348 177.584 0.065 0.000 1.152 287 A CA 1.598 53.640 52.037 0.009 0.000 0.708 287 A CB -0.336 18.668 19.000 0.006 0.000 0.805 287 A HN 1.115 nan 8.150 nan 0.000 0.460 288 S N -2.642 113.096 115.700 0.065 0.000 3.021 288 S HA 0.585 5.055 4.470 0.001 0.000 0.252 288 S C -0.525 174.225 174.600 0.250 0.000 0.996 288 S CA -0.584 57.753 58.200 0.229 0.000 1.084 288 S CB -0.535 62.776 63.200 0.186 0.000 1.021 288 S HN 0.262 nan 8.310 nan 0.000 0.566 289 F N 1.226 121.016 119.950 -0.267 0.000 2.643 289 F HA 0.625 5.152 4.527 0.001 0.000 0.314 289 F C -1.378 173.973 175.800 -0.747 0.000 1.096 289 F CA -0.692 56.886 58.000 -0.703 0.000 0.953 289 F CB 1.711 40.086 39.000 -1.041 0.000 1.345 289 F HN 0.150 nan 8.300 nan 0.000 0.468 290 D N 1.883 121.511 120.400 -1.287 0.000 2.168 290 D HA 0.544 5.184 4.640 0.001 0.000 0.246 290 D C 0.457 176.690 176.300 -0.113 0.000 1.050 290 D CA 0.147 53.749 54.000 -0.663 0.000 0.857 290 D CB 2.077 42.378 40.800 -0.832 0.000 1.169 290 D HN 0.668 nan 8.370 nan 0.000 0.453 291 A N 3.918 126.774 122.820 0.060 0.000 1.858 291 A HA -0.213 4.108 4.320 0.001 0.000 0.216 291 A C 1.901 179.689 177.584 0.340 0.000 1.190 291 A CA 1.205 53.347 52.037 0.174 0.000 0.617 291 A CB -0.568 18.436 19.000 0.008 0.000 0.827 291 A HN 0.712 nan 8.150 nan 0.000 0.443 292 N N -0.045 118.906 118.700 0.419 0.000 2.149 292 N HA -0.152 4.589 4.740 0.001 0.000 0.188 292 N C 1.756 177.396 175.510 0.216 0.000 1.019 292 N CA 1.666 54.930 53.050 0.357 0.000 0.857 292 N CB -0.807 37.847 38.487 0.279 0.000 0.997 292 N HN 0.556 nan 8.380 nan 0.000 0.426 293 C N -0.030 119.318 119.300 0.080 0.000 2.425 293 C HA -0.099 4.362 4.460 0.001 0.000 0.277 293 C C 2.490 177.642 174.990 0.270 0.000 1.280 293 C CA -0.084 58.944 59.018 0.015 0.000 1.744 293 C CB -1.387 26.142 27.740 -0.352 0.000 1.989 293 C HN 0.434 nan 8.230 nan 0.000 0.491 294 Y N 1.378 121.894 120.300 0.361 0.000 2.181 294 Y HA -0.166 4.385 4.550 0.001 0.000 0.288 294 Y C 2.208 178.246 175.900 0.229 0.000 1.146 294 Y CA 1.637 59.980 58.100 0.405 0.000 1.164 294 Y CB -0.272 38.414 38.460 0.378 0.000 0.982 294 Y HN 0.260 nan 8.280 nan 0.000 0.515 295 I N -0.343 120.429 120.570 0.336 0.000 2.113 295 I HA -0.367 3.804 4.170 0.001 0.000 0.238 295 I C 2.692 178.908 176.117 0.164 0.000 1.070 295 I CA 1.372 62.820 61.300 0.248 0.000 1.332 295 I CB -0.872 37.328 38.000 0.333 0.000 1.044 295 I HN 0.271 nan 8.210 nan 0.000 0.402 296 A N 0.546 123.468 122.820 0.171 0.000 1.903 296 A HA -0.265 4.056 4.320 0.001 0.000 0.219 296 A C 2.353 179.961 177.584 0.040 0.000 1.191 296 A CA 1.959 54.077 52.037 0.134 0.000 0.638 296 A CB -0.550 18.546 19.000 0.161 0.000 0.823 296 A HN 0.342 nan 8.150 nan 0.000 0.451 297 M N -0.089 119.505 119.600 -0.011 0.000 2.156 297 M HA -0.098 4.382 4.480 0.001 0.000 0.264 297 M C 2.426 178.533 176.300 -0.321 0.000 1.067 297 M CA 2.155 57.373 55.300 -0.137 0.000 1.131 297 M CB -1.851 30.698 32.600 -0.084 0.000 1.368 297 M HN 0.730 nan 8.290 nan 0.000 0.416 298 T N -1.290 113.108 114.554 -0.261 0.000 2.904 298 T HA -0.028 4.322 4.350 0.001 0.000 0.267 298 T C 1.973 176.652 174.700 -0.035 0.000 1.059 298 T CA 0.795 62.773 62.100 -0.203 0.000 1.137 298 T CB -0.642 68.176 68.868 -0.083 0.000 0.879 298 T HN 0.307 nan 8.240 nan 0.000 0.467 299 L N 0.210 121.432 121.223 -0.002 0.000 2.201 299 L HA 0.055 4.395 4.340 0.001 0.000 0.212 299 L C 2.972 179.844 176.870 0.003 0.000 1.105 299 L CA 1.044 55.915 54.840 0.052 0.000 0.775 299 L CB -0.438 41.672 42.059 0.084 0.000 0.913 299 L HN 0.247 nan 8.230 nan 0.000 0.440 300 K N -0.257 120.083 120.400 -0.100 0.000 2.113 300 K HA -0.210 4.111 4.320 0.001 0.000 0.208 300 K C 1.987 178.517 176.600 -0.117 0.000 1.047 300 K CA 1.553 57.745 56.287 -0.159 0.000 0.928 300 K CB -0.121 32.194 32.500 -0.309 0.000 0.716 300 K HN 0.074 nan 8.250 nan 0.000 0.446 301 F N 1.685 121.553 119.950 -0.136 0.000 2.202 301 F HA -0.212 4.315 4.527 0.001 0.000 0.301 301 F C 1.885 177.682 175.800 -0.006 0.000 1.082 301 F CA 1.291 59.222 58.000 -0.114 0.000 1.313 301 F CB -0.303 38.568 39.000 -0.216 0.000 1.024 301 F HN 0.085 nan 8.300 nan 0.000 0.495 302 D N -1.026 119.486 120.400 0.186 0.000 2.269 302 D HA -0.093 4.547 4.640 0.001 0.000 0.208 302 D C 2.334 178.686 176.300 0.086 0.000 0.963 302 D CA 1.656 55.736 54.000 0.132 0.000 0.864 302 D CB -0.545 40.319 40.800 0.107 0.000 0.936 302 D HN 0.341 nan 8.370 nan 0.000 0.505 303 T N -2.412 112.180 114.554 0.063 0.000 3.081 303 T HA -0.081 4.270 4.350 0.001 0.000 0.255 303 T C 0.860 175.578 174.700 0.030 0.000 1.113 303 T CA -0.179 61.933 62.100 0.020 0.000 1.082 303 T CB -0.268 68.591 68.868 -0.015 0.000 0.939 303 T HN -0.001 nan 8.240 nan 0.000 0.506 304 H N 2.164 121.215 119.070 -0.032 0.000 2.848 304 H HA 0.481 5.037 4.556 0.001 0.000 0.317 304 H C -0.921 174.381 175.328 -0.043 0.000 1.046 304 H CA -0.144 55.871 56.048 -0.055 0.000 1.470 304 H CB 0.215 29.970 29.762 -0.010 0.000 1.483 304 H HN 0.262 nan 8.280 nan 0.000 0.548 305 D N 4.683 124.795 120.400 -0.481 0.000 2.301 305 D HA -0.028 4.613 4.640 0.001 0.000 0.203 305 D C 0.825 176.887 176.300 -0.396 0.000 1.300 305 D CA -0.388 53.351 54.000 -0.436 0.000 0.899 305 D CB -0.025 40.646 40.800 -0.215 0.000 1.597 305 D HN 0.634 nan 8.370 nan 0.000 0.538 306 I N 1.113 121.435 120.570 -0.413 0.000 2.916 306 I HA -0.018 4.152 4.170 0.001 0.000 0.267 306 I C 1.337 177.229 176.117 -0.375 0.000 1.263 306 I CA 1.193 62.286 61.300 -0.345 0.000 1.471 306 I CB -0.151 37.785 38.000 -0.107 0.000 1.089 306 I HN 0.207 nan 8.210 nan 0.000 0.468 307 S N 1.865 117.418 115.700 -0.245 0.000 2.492 307 S HA 0.080 4.550 4.470 0.001 0.000 0.218 307 S C 1.254 175.754 174.600 -0.167 0.000 1.016 307 S CA -0.612 57.481 58.200 -0.177 0.000 0.916 307 S CB -0.328 62.813 63.200 -0.100 0.000 0.791 307 S HN 0.642 nan 8.310 nan 0.000 0.513 308 R N 1.234 121.630 120.500 -0.174 0.000 2.458 308 R HA 0.426 4.767 4.340 0.001 0.000 0.303 308 R C 1.162 177.377 176.300 -0.143 0.000 1.013 308 R CA 0.774 56.792 56.100 -0.137 0.000 1.026 308 R CB -0.553 29.674 30.300 -0.122 0.000 0.948 308 R HN 0.463 nan 8.270 nan 0.000 0.417 309 G N 3.129 111.865 108.800 -0.107 0.000 2.205 309 G HA2 -0.329 3.632 3.960 0.001 0.000 0.261 309 G HA3 -0.329 3.632 3.960 0.001 0.000 0.261 309 G C 0.960 175.804 174.900 -0.094 0.000 0.980 309 G CA 0.428 45.470 45.100 -0.096 0.000 0.632 309 G HN 0.677 nan 8.290 nan 0.000 0.533 310 R N -0.201 120.232 120.500 -0.111 0.000 2.276 310 R HA 0.643 4.984 4.340 0.001 0.000 0.195 310 R C 0.911 177.183 176.300 -0.046 0.000 0.908 310 R CA 1.047 57.090 56.100 -0.094 0.000 1.083 310 R CB 0.720 30.916 30.300 -0.174 0.000 1.182 310 R HN 0.929 nan 8.270 nan 0.000 0.608 311 A N -0.861 121.929 122.820 -0.050 0.000 2.599 311 A HA 0.550 4.871 4.320 0.001 0.000 0.290 311 A C 0.236 177.804 177.584 -0.028 0.000 1.101 311 A CA -0.185 51.840 52.037 -0.021 0.000 0.674 311 A CB 0.920 19.921 19.000 0.002 0.000 1.277 311 A HN 0.125 nan 8.150 nan 0.000 0.419 312 G N -0.401 108.390 108.800 -0.015 0.000 2.777 312 G HA2 0.406 4.367 3.960 0.001 0.000 0.211 312 G HA3 0.406 4.367 3.960 0.001 0.000 0.211 312 G C 0.562 175.452 174.900 -0.017 0.000 1.149 312 G CA 1.319 46.409 45.100 -0.017 0.000 0.785 312 G HN 1.819 nan 8.290 nan 0.000 0.536 313 S N -1.465 114.227 115.700 -0.013 0.000 2.625 313 S HA 0.510 4.980 4.470 0.001 0.000 0.271 313 S C 0.638 175.231 174.600 -0.010 0.000 1.161 313 S CA -0.769 57.423 58.200 -0.013 0.000 0.820 313 S CB 1.080 64.277 63.200 -0.005 0.000 1.137 313 S HN -0.215 nan 8.310 nan 0.000 0.470 314 I N 1.207 121.770 120.570 -0.012 0.000 2.202 314 I HA 0.030 4.200 4.170 0.001 0.000 0.242 314 I C -0.837 175.288 176.117 0.014 0.000 1.091 314 I CA 0.578 61.873 61.300 -0.007 0.000 1.368 314 I CB -2.696 35.295 38.000 -0.015 0.000 1.058 314 I HN 0.521 nan 8.210 nan 0.000 0.410 315 P HA -0.162 nan 4.420 nan 0.000 0.216 315 P C 1.505 178.821 177.300 0.027 0.000 1.150 315 P CA 1.446 64.555 63.100 0.016 0.000 0.837 315 P CB -0.015 31.690 31.700 0.009 0.000 0.786 316 E N -0.609 119.607 120.200 0.026 0.000 2.106 316 E HA -0.106 4.245 4.350 0.001 0.000 0.192 316 E C 2.095 178.733 176.600 0.064 0.000 0.984 316 E CA 1.068 57.488 56.400 0.035 0.000 0.806 316 E CB -0.493 29.221 29.700 0.023 0.000 0.750 316 E HN 0.159 nan 8.360 nan 0.000 0.458 317 A N 1.156 124.023 122.820 0.078 0.000 1.898 317 A HA -0.131 4.189 4.320 0.001 0.000 0.216 317 A C 2.172 179.893 177.584 0.228 0.000 1.181 317 A CA 0.919 53.058 52.037 0.169 0.000 0.620 317 A CB -0.574 18.490 19.000 0.107 0.000 0.819 317 A HN 0.123 nan 8.150 nan 0.000 0.442 318 L N -0.673 120.629 121.223 0.132 0.000 2.083 318 L HA -0.190 4.151 4.340 0.001 0.000 0.209 318 L C 2.970 179.858 176.870 0.031 0.000 1.083 318 L CA 0.978 55.868 54.840 0.083 0.000 0.752 318 L CB -0.438 41.651 42.059 0.049 0.000 0.899 318 L HN 0.430 nan 8.230 nan 0.000 0.433 319 A N -0.446 122.397 122.820 0.037 0.000 2.125 319 A HA -0.158 4.162 4.320 0.001 0.000 0.219 319 A C 2.160 179.752 177.584 0.013 0.000 1.156 319 A CA 1.246 53.295 52.037 0.020 0.000 0.671 319 A CB -0.494 18.521 19.000 0.025 0.000 0.794 319 A HN 0.421 nan 8.150 nan 0.000 0.459 320 M N -0.503 119.115 119.600 0.031 0.000 2.659 320 M HA 0.171 4.652 4.480 0.001 0.000 0.243 320 M C -0.253 175.950 176.300 -0.161 0.000 1.111 320 M CA 0.592 55.896 55.300 0.007 0.000 1.070 320 M CB -0.134 32.561 32.600 0.157 0.000 1.525 320 M HN 0.205 nan 8.290 nan 0.000 0.517 321 I N 0.561 121.007 120.570 -0.207 0.000 2.308 321 I HA 0.030 4.200 4.170 0.001 0.000 0.293 321 I C 0.947 176.997 176.117 -0.112 0.000 1.078 321 I CA -0.036 61.104 61.300 -0.266 0.000 1.292 321 I CB 0.844 38.688 38.000 -0.259 0.000 1.423 321 I HN 0.022 nan 8.210 nan 0.000 0.493 322 T N 3.689 118.193 114.554 -0.084 0.000 3.037 322 T HA 0.036 4.387 4.350 0.001 0.000 0.252 322 T C 0.819 175.522 174.700 0.006 0.000 1.073 322 T CA 0.186 62.272 62.100 -0.023 0.000 1.091 322 T CB -0.007 68.857 68.868 -0.007 0.000 0.935 322 T HN 0.489 nan 8.240 nan 0.000 0.488 323 Q N 2.064 121.870 119.800 0.009 0.000 2.432 323 Q HA 0.205 4.546 4.340 0.001 0.000 0.264 323 Q C -2.497 173.548 176.000 0.075 0.000 1.035 323 Q CA -1.169 54.662 55.803 0.047 0.000 0.908 323 Q CB -0.083 28.692 28.738 0.061 0.000 1.280 323 Q HN 0.125 nan 8.270 nan 0.000 0.455 324 P HA 0.090 nan 4.420 nan 0.000 0.265 324 P C -1.498 175.985 177.300 0.303 0.000 1.193 324 P CA 0.288 63.512 63.100 0.208 0.000 0.765 324 P CB 0.669 32.503 31.700 0.222 0.000 0.823 325 A N 3.310 126.236 122.820 0.177 0.000 2.393 325 A HA 0.657 4.977 4.320 0.001 0.000 0.306 325 A C -1.558 175.841 177.584 -0.309 0.000 1.050 325 A CA -0.616 51.415 52.037 -0.011 0.000 0.724 325 A CB 1.010 20.006 19.000 -0.007 0.000 1.248 325 A HN 0.507 nan 8.150 nan 0.000 0.424 326 L N 3.152 123.967 121.223 -0.679 0.000 2.319 326 L HA 0.689 5.030 4.340 0.001 0.000 0.281 326 L C -1.230 175.463 176.870 -0.295 0.000 1.005 326 L CA -0.224 54.213 54.840 -0.673 0.000 0.828 326 L CB 0.790 42.114 42.059 -1.226 0.000 1.227 326 L HN 0.562 nan 8.230 nan 0.000 0.415 327 I N 6.596 127.084 120.570 -0.137 0.000 2.312 327 I HA 0.372 4.542 4.170 0.001 0.000 0.290 327 I C -0.362 175.763 176.117 0.013 0.000 1.008 327 I CA -0.144 61.155 61.300 -0.001 0.000 1.226 327 I CB 0.892 38.924 38.000 0.054 0.000 1.371 327 I HN 0.475 nan 8.210 nan 0.000 0.468 328 I N 6.653 127.258 120.570 0.058 0.000 2.354 328 I HA 0.501 4.672 4.170 0.001 0.000 0.292 328 I C -0.068 176.097 176.117 0.080 0.000 0.989 328 I CA -0.516 60.833 61.300 0.081 0.000 1.188 328 I CB 1.347 39.437 38.000 0.150 0.000 1.342 328 I HN 0.692 nan 8.210 nan 0.000 0.457 329 C N 3.363 122.617 119.300 -0.076 0.000 3.323 329 C HA 0.983 5.443 4.460 0.001 0.000 0.324 329 C C -0.448 174.223 174.990 -0.533 0.000 1.428 329 C CA -0.696 58.143 59.018 -0.299 0.000 1.368 329 C CB 1.244 28.584 27.740 -0.667 0.000 1.731 329 C HN 0.889 nan 8.230 nan 0.000 0.455 330 A N 0.443 122.886 122.820 -0.628 0.000 2.365 330 A HA 0.781 5.102 4.320 0.001 0.000 0.318 330 A C 0.692 178.210 177.584 -0.111 0.000 1.091 330 A CA -0.744 50.980 52.037 -0.523 0.000 0.763 330 A CB 1.011 19.523 19.000 -0.814 0.000 1.248 330 A HN 0.954 nan 8.150 nan 0.000 0.442 331 R N 0.711 121.148 120.500 -0.103 0.000 2.105 331 R HA -0.132 4.209 4.340 0.001 0.000 0.239 331 R C 1.183 177.472 176.300 -0.018 0.000 1.135 331 R CA 2.146 58.177 56.100 -0.114 0.000 0.967 331 R CB -0.063 30.070 30.300 -0.277 0.000 0.861 331 R HN 0.762 nan 8.270 nan 0.000 0.442 332 S N -0.077 115.618 115.700 -0.009 0.000 2.537 332 S HA 0.096 4.567 4.470 0.001 0.000 0.246 332 S C -0.310 174.368 174.600 0.130 0.000 1.036 332 S CA -0.720 57.510 58.200 0.049 0.000 1.041 332 S CB 0.300 63.516 63.200 0.026 0.000 0.799 332 S HN 0.047 nan 8.310 nan 0.000 0.456 333 D N 2.081 122.595 120.400 0.191 0.000 2.434 333 D HA 0.184 4.824 4.640 0.001 0.000 0.252 333 D C 1.124 177.579 176.300 0.258 0.000 1.185 333 D CA 0.386 54.584 54.000 0.329 0.000 0.886 333 D CB 1.038 42.115 40.800 0.461 0.000 1.148 333 D HN 0.383 nan 8.370 nan 0.000 0.483 334 G N 3.209 112.148 108.800 0.232 0.000 2.939 334 G HA2 0.009 3.969 3.960 0.001 0.000 0.210 334 G HA3 0.009 3.969 3.960 0.001 0.000 0.210 334 G C 1.483 176.538 174.900 0.258 0.000 1.160 334 G CA -0.014 45.206 45.100 0.199 0.000 0.770 334 G HN 0.512 nan 8.290 nan 0.000 0.543 335 L N -1.335 119.953 121.223 0.107 0.000 2.349 335 L HA 0.339 4.680 4.340 0.001 0.000 0.200 335 L C -0.020 176.646 176.870 -0.340 0.000 1.064 335 L CA 0.326 55.062 54.840 -0.173 0.000 0.821 335 L CB 0.321 42.021 42.059 -0.599 0.000 1.027 335 L HN 0.097 nan 8.230 nan 0.000 0.476 336 Y N 0.243 120.703 120.300 0.267 0.000 2.338 336 Y HA 0.264 4.815 4.550 0.001 0.000 0.328 336 Y C 0.470 176.588 175.900 0.364 0.000 0.965 336 Y CA -1.059 57.223 58.100 0.304 0.000 1.208 336 Y CB 1.402 40.091 38.460 0.381 0.000 1.132 336 Y HN -0.075 nan 8.280 nan 0.000 0.469 337 S N 2.352 118.263 115.700 0.352 0.000 2.584 337 S HA 0.137 4.608 4.470 0.001 0.000 0.273 337 S C 0.945 175.785 174.600 0.401 0.000 1.311 337 S CA -0.684 57.690 58.200 0.291 0.000 1.034 337 S CB 0.646 63.936 63.200 0.149 0.000 0.939 337 S HN 0.694 nan 8.310 nan 0.000 0.513 338 F N 2.100 122.169 119.950 0.198 0.000 2.085 338 F HA -0.252 4.275 4.527 0.001 0.000 0.299 338 F C 1.614 177.516 175.800 0.169 0.000 1.096 338 F CA 2.525 60.618 58.000 0.154 0.000 1.227 338 F CB -0.625 38.408 39.000 0.055 0.000 0.983 338 F HN 0.659 nan 8.300 nan 0.000 0.482 339 D N -0.011 120.445 120.400 0.093 0.000 2.144 339 D HA -0.205 4.436 4.640 0.001 0.000 0.199 339 D C 2.214 178.475 176.300 -0.065 0.000 0.984 339 D CA 1.657 55.638 54.000 -0.030 0.000 0.834 339 D CB -0.512 40.328 40.800 0.067 0.000 0.955 339 D HN 0.733 nan 8.370 nan 0.000 0.465 340 E N -0.354 119.846 120.200 0.000 0.000 2.208 340 E HA -0.177 4.173 4.350 0.001 0.000 0.193 340 E C 1.453 177.978 176.600 -0.124 0.000 0.988 340 E CA 0.909 57.283 56.400 -0.044 0.000 0.828 340 E CB -0.352 29.340 29.700 -0.013 0.000 0.763 340 E HN 0.376 nan 8.360 nan 0.000 0.478 341 H N 0.495 119.522 119.070 -0.071 0.000 2.395 341 H HA -0.004 4.553 4.556 0.001 0.000 0.299 341 H C 2.148 177.370 175.328 -0.177 0.000 1.070 341 H CA 1.462 57.454 56.048 -0.094 0.000 1.356 341 H CB 0.096 29.809 29.762 -0.082 0.000 1.401 341 H HN -0.011 nan 8.280 nan 0.000 0.524 342 V N 0.859 120.646 119.914 -0.212 0.000 2.332 342 V HA -0.281 3.840 4.120 0.001 0.000 0.248 342 V C 2.358 178.387 176.094 -0.108 0.000 1.055 342 V CA 2.208 64.367 62.300 -0.235 0.000 1.038 342 V CB -0.400 31.204 31.823 -0.366 0.000 0.651 342 V HN 0.550 nan 8.190 nan 0.000 0.450 343 E N -0.315 119.834 120.200 -0.085 0.000 2.085 343 E HA -0.263 4.087 4.350 0.001 0.000 0.194 343 E C 2.269 178.849 176.600 -0.034 0.000 0.994 343 E CA 1.726 58.098 56.400 -0.047 0.000 0.801 343 E CB -0.158 29.520 29.700 -0.036 0.000 0.743 343 E HN 0.564 nan 8.360 nan 0.000 0.453 344 M N 0.123 119.698 119.600 -0.041 0.000 2.065 344 M HA -0.138 4.342 4.480 0.001 0.000 0.259 344 M C 2.450 178.742 176.300 -0.013 0.000 1.069 344 M CA 1.887 57.174 55.300 -0.021 0.000 1.110 344 M CB -0.581 32.005 32.600 -0.022 0.000 1.328 344 M HN 0.291 nan 8.290 nan 0.000 0.405 345 G N -0.449 108.339 108.800 -0.019 0.000 2.450 345 G HA2 -0.239 3.722 3.960 0.001 0.000 0.220 345 G HA3 -0.239 3.722 3.960 0.001 0.000 0.220 345 G C 1.641 176.533 174.900 -0.013 0.000 1.130 345 G CA 0.759 45.849 45.100 -0.017 0.000 0.760 345 G HN 0.386 nan 8.290 nan 0.000 0.557 346 R N 0.023 120.512 120.500 -0.017 0.000 2.090 346 R HA 0.026 4.367 4.340 0.001 0.000 0.228 346 R C 2.376 178.675 176.300 -0.002 0.000 1.110 346 R CA 1.477 57.572 56.100 -0.009 0.000 0.973 346 R CB -0.064 30.229 30.300 -0.013 0.000 0.869 346 R HN 0.359 nan 8.270 nan 0.000 0.440 347 S N 0.060 115.759 115.700 -0.002 0.000 2.483 347 S HA 0.216 4.686 4.470 0.001 0.000 0.221 347 S C 0.762 175.366 174.600 0.007 0.000 1.030 347 S CA -0.147 58.056 58.200 0.005 0.000 0.925 347 S CB 0.376 63.581 63.200 0.009 0.000 0.795 347 S HN 0.167 nan 8.310 nan 0.000 0.511 348 I N 4.342 124.914 120.570 0.003 0.000 2.436 348 I HA 0.080 4.251 4.170 0.001 0.000 0.289 348 I C -1.350 174.770 176.117 0.005 0.000 1.083 348 I CA -1.682 59.618 61.300 0.000 0.000 1.372 348 I CB 1.030 39.029 38.000 -0.002 0.000 1.408 348 I HN 0.062 nan 8.210 nan 0.000 0.516 349 P HA -0.139 nan 4.420 nan 0.000 0.216 349 P C 0.062 177.373 177.300 0.019 0.000 1.153 349 P CA 1.407 64.514 63.100 0.011 0.000 0.848 349 P CB 0.133 31.840 31.700 0.010 0.000 0.787 350 N N 0.602 119.317 118.700 0.025 0.000 3.112 350 N HA 0.166 4.906 4.740 0.001 0.000 0.270 350 N C -0.256 175.284 175.510 0.050 0.000 1.385 350 N CA 0.064 53.138 53.050 0.041 0.000 0.986 350 N CB 0.607 39.124 38.487 0.051 0.000 1.261 350 N HN 0.170 nan 8.380 nan 0.000 0.495 351 S N 0.294 116.013 115.700 0.032 0.000 2.568 351 S HA 0.633 5.104 4.470 0.001 0.000 0.293 351 S C -0.318 174.286 174.600 0.006 0.000 1.089 351 S CA -0.959 57.249 58.200 0.013 0.000 0.945 351 S CB 2.880 66.078 63.200 -0.003 0.000 1.077 351 S HN 0.439 nan 8.310 nan 0.000 0.485 352 R N 1.029 121.514 120.500 -0.026 0.000 2.599 352 R HA 0.628 4.968 4.340 0.001 0.000 0.295 352 R C -1.720 174.551 176.300 -0.048 0.000 0.963 352 R CA -0.915 55.171 56.100 -0.023 0.000 0.883 352 R CB 1.251 31.547 30.300 -0.006 0.000 1.171 352 R HN 0.710 nan 8.270 nan 0.000 0.450 353 L N 5.044 126.253 121.223 -0.022 0.000 2.276 353 L HA 0.414 4.755 4.340 0.001 0.000 0.286 353 L C -1.095 175.770 176.870 -0.009 0.000 1.061 353 L CA -0.169 54.660 54.840 -0.018 0.000 0.807 353 L CB 1.265 43.316 42.059 -0.013 0.000 1.177 353 L HN 0.766 nan 8.230 nan 0.000 0.429 354 C N 6.320 125.611 119.300 -0.016 0.000 2.293 354 C HA 0.682 5.142 4.460 0.001 0.000 0.323 354 C C -0.440 174.550 174.990 0.001 0.000 1.240 354 C CA -0.650 58.364 59.018 -0.005 0.000 1.497 354 C CB 0.088 27.817 27.740 -0.019 0.000 2.171 354 C HN 0.604 nan 8.230 nan 0.000 0.465 355 V N 7.820 127.743 119.914 0.015 0.000 2.333 355 V HA 0.264 4.384 4.120 0.001 0.000 0.274 355 V C 0.383 176.447 176.094 -0.050 0.000 1.028 355 V CA -0.319 61.982 62.300 0.002 0.000 0.851 355 V CB 1.121 32.997 31.823 0.089 0.000 1.000 355 V HN 0.750 nan 8.190 nan 0.000 0.456 356 V N 3.896 123.735 119.914 -0.124 0.000 2.637 356 V HA 0.060 4.181 4.120 0.001 0.000 0.296 356 V C 0.578 176.611 176.094 -0.102 0.000 1.046 356 V CA -0.099 62.144 62.300 -0.095 0.000 1.066 356 V CB 1.290 33.069 31.823 -0.073 0.000 0.968 356 V HN 0.959 nan 8.190 nan 0.000 0.483 357 D N 3.756 124.128 120.400 -0.047 0.000 2.383 357 D HA 0.358 4.998 4.640 0.001 0.000 0.245 357 D C -0.110 176.172 176.300 -0.030 0.000 1.263 357 D CA 0.521 54.495 54.000 -0.043 0.000 0.936 357 D CB 0.318 41.104 40.800 -0.024 0.000 1.053 357 D HN 0.708 nan 8.370 nan 0.000 0.507 358 T N 2.020 116.545 114.554 -0.049 0.000 2.830 358 T HA 0.243 4.593 4.350 0.001 0.000 0.322 358 T C 0.045 174.728 174.700 -0.029 0.000 1.501 358 T CA -0.768 61.321 62.100 -0.018 0.000 1.036 358 T CB 0.690 69.569 68.868 0.018 0.000 1.379 358 T HN 0.311 nan 8.240 nan 0.000 0.493 359 N N 1.286 119.986 118.700 -0.000 0.000 2.205 359 N HA 0.134 4.874 4.740 0.001 0.000 0.201 359 N C 0.080 175.613 175.510 0.038 0.000 1.128 359 N CA -0.230 52.822 53.050 0.004 0.000 0.867 359 N CB 0.246 38.733 38.487 -0.000 0.000 0.996 359 N HN 0.521 nan 8.380 nan 0.000 0.503 360 E N 0.238 120.480 120.200 0.070 0.000 2.410 360 E HA 0.265 4.615 4.350 0.001 0.000 0.255 360 E C 0.714 177.411 176.600 0.161 0.000 1.194 360 E CA 0.046 56.520 56.400 0.124 0.000 0.955 360 E CB 0.625 30.426 29.700 0.168 0.000 0.988 360 E HN 0.344 nan 8.360 nan 0.000 0.461 361 G N -0.450 108.469 108.800 0.199 0.000 2.882 361 G HA2 -0.047 3.913 3.960 0.001 0.000 0.164 361 G HA3 -0.047 3.913 3.960 0.001 0.000 0.164 361 G C 0.818 175.971 174.900 0.422 0.000 1.429 361 G CA 0.195 45.452 45.100 0.263 0.000 1.059 361 G HN 0.650 nan 8.290 nan 0.000 0.581 362 H N -0.180 119.088 119.070 0.330 0.000 2.353 362 H HA -0.122 4.435 4.556 0.001 0.000 0.298 362 H C 2.043 177.458 175.328 0.146 0.000 1.103 362 H CA 2.227 58.507 56.048 0.387 0.000 1.293 362 H CB -0.230 29.753 29.762 0.368 0.000 1.372 362 H HN 0.376 nan 8.280 nan 0.000 0.501 363 D N -0.240 120.113 120.400 -0.079 0.000 2.382 363 D HA -0.273 4.368 4.640 0.001 0.000 0.194 363 D C 2.068 178.081 176.300 -0.479 0.000 1.026 363 D CA 1.531 55.325 54.000 -0.344 0.000 0.913 363 D CB -0.747 40.026 40.800 -0.044 0.000 0.894 363 D HN 0.653 nan 8.370 nan 0.000 0.453 364 F N 0.566 120.421 119.950 -0.159 0.000 2.184 364 F HA -0.246 4.282 4.527 0.001 0.000 0.301 364 F C 1.998 177.793 175.800 -0.008 0.000 1.076 364 F CA 1.056 59.032 58.000 -0.039 0.000 1.295 364 F CB -1.625 37.409 39.000 0.058 0.000 1.026 364 F HN 0.077 nan 8.300 nan 0.000 0.494 365 F N -0.570 118.773 119.950 -1.012 0.000 2.604 365 F HA 0.195 4.723 4.527 0.001 0.000 0.298 365 F C 1.469 177.327 175.800 0.098 0.000 1.131 365 F CA 0.401 58.076 58.000 -0.542 0.000 1.457 365 F CB -1.317 37.316 39.000 -0.613 0.000 1.095 365 F HN -0.025 nan 8.300 nan 0.000 0.574 366 V N 0.086 119.737 119.914 -0.439 0.000 2.788 366 V HA -0.061 4.060 4.120 0.001 0.000 0.241 366 V C 2.300 178.405 176.094 0.018 0.000 1.083 366 V CA 0.747 62.986 62.300 -0.102 0.000 1.103 366 V CB -0.055 31.567 31.823 -0.335 0.000 0.800 366 V HN 0.202 nan 8.190 nan 0.000 0.476 367 M N 0.023 119.594 119.600 -0.047 0.000 2.213 367 M HA -0.015 4.465 4.480 0.001 0.000 0.263 367 M C 0.974 177.325 176.300 0.086 0.000 1.062 367 M CA 1.377 56.697 55.300 0.035 0.000 1.105 367 M CB -0.729 31.896 32.600 0.042 0.000 1.385 367 M HN 0.262 nan 8.290 nan 0.000 0.417 368 E N 0.117 120.395 120.200 0.131 0.000 2.830 368 E HA 0.394 4.745 4.350 0.001 0.000 0.225 368 E C 1.157 177.849 176.600 0.152 0.000 1.109 368 E CA -0.076 56.417 56.400 0.154 0.000 1.392 368 E CB 0.023 29.862 29.700 0.230 0.000 1.349 368 E HN 0.243 nan 8.360 nan 0.000 0.433 369 A N 0.800 123.702 122.820 0.135 0.000 1.972 369 A HA -0.194 4.126 4.320 0.001 0.000 0.219 369 A C 1.627 179.192 177.584 -0.031 0.000 1.169 369 A CA 1.375 53.477 52.037 0.108 0.000 0.635 369 A CB -0.014 19.076 19.000 0.152 0.000 0.810 369 A HN 0.081 nan 8.150 nan 0.000 0.446 370 D N -0.300 120.094 120.400 -0.010 0.000 2.144 370 D HA -0.079 4.562 4.640 0.001 0.000 0.200 370 D C 1.903 178.173 176.300 -0.050 0.000 0.978 370 D CA 1.187 55.157 54.000 -0.050 0.000 0.833 370 D CB -0.205 40.580 40.800 -0.025 0.000 0.961 370 D HN 0.485 nan 8.370 nan 0.000 0.470 371 K N 0.206 120.607 120.400 0.002 0.000 2.097 371 K HA -0.032 4.289 4.320 0.001 0.000 0.205 371 K C 2.088 178.690 176.600 0.004 0.000 1.050 371 K CA 0.429 56.725 56.287 0.015 0.000 0.938 371 K CB 0.142 32.679 32.500 0.061 0.000 0.718 371 K HN -0.011 nan 8.250 nan 0.000 0.442 372 V N 2.205 122.126 119.914 0.013 0.000 2.379 372 V HA -0.259 3.861 4.120 0.001 0.000 0.245 372 V C 2.208 178.175 176.094 -0.213 0.000 1.044 372 V CA 1.619 63.903 62.300 -0.028 0.000 1.036 372 V CB -0.657 31.189 31.823 0.039 0.000 0.664 372 V HN 0.472 nan 8.190 nan 0.000 0.453 373 N N 0.698 119.216 118.700 -0.304 0.000 2.036 373 N HA -0.263 4.477 4.740 0.001 0.000 0.195 373 N C 1.503 176.855 175.510 -0.264 0.000 1.037 373 N CA 2.326 55.137 53.050 -0.399 0.000 0.855 373 N CB -0.174 38.094 38.487 -0.364 0.000 1.033 373 N HN 0.450 nan 8.380 nan 0.000 0.423 374 D N 0.512 120.816 120.400 -0.160 0.000 2.144 374 D HA -0.054 4.586 4.640 0.001 0.000 0.199 374 D C 1.894 178.147 176.300 -0.078 0.000 0.984 374 D CA 1.217 55.155 54.000 -0.104 0.000 0.834 374 D CB -0.504 40.258 40.800 -0.064 0.000 0.955 374 D HN 0.456 nan 8.370 nan 0.000 0.465 375 A N 0.520 123.298 122.820 -0.069 0.000 1.873 375 A HA -0.118 4.203 4.320 0.001 0.000 0.215 375 A C 2.521 180.089 177.584 -0.026 0.000 1.186 375 A CA 1.207 53.224 52.037 -0.034 0.000 0.616 375 A CB -0.771 18.215 19.000 -0.022 0.000 0.823 375 A HN 0.134 nan 8.150 nan 0.000 0.442 376 V N 0.218 120.073 119.914 -0.099 0.000 2.295 376 V HA -0.264 3.856 4.120 0.001 0.000 0.246 376 V C 2.683 178.746 176.094 -0.052 0.000 1.049 376 V CA 2.341 64.587 62.300 -0.091 0.000 1.024 376 V CB -0.829 30.822 31.823 -0.287 0.000 0.648 376 V HN 0.680 nan 8.190 nan 0.000 0.447 377 R N 0.332 120.748 120.500 -0.140 0.000 2.083 377 R HA -0.148 4.192 4.340 0.001 0.000 0.237 377 R C 2.352 178.637 176.300 -0.025 0.000 1.137 377 R CA 1.902 57.940 56.100 -0.103 0.000 0.951 377 R CB -0.841 29.377 30.300 -0.137 0.000 0.851 377 R HN 0.529 nan 8.270 nan 0.000 0.434 378 G N 0.126 108.925 108.800 -0.002 0.000 2.442 378 G HA2 -0.309 3.652 3.960 0.001 0.000 0.219 378 G HA3 -0.309 3.652 3.960 0.001 0.000 0.219 378 G C 1.224 176.172 174.900 0.080 0.000 1.141 378 G CA 0.634 45.752 45.100 0.029 0.000 0.763 378 G HN 0.424 nan 8.290 nan 0.000 0.554 379 F N 0.590 120.512 119.950 -0.047 0.000 2.163 379 F HA 0.133 4.660 4.527 0.001 0.000 0.297 379 F C 2.180 177.962 175.800 -0.029 0.000 1.094 379 F CA 0.544 58.524 58.000 -0.034 0.000 1.290 379 F CB -0.157 38.820 39.000 -0.039 0.000 1.017 379 F HN 0.023 nan 8.300 nan 0.000 0.483 380 L N 0.348 121.503 121.223 -0.112 0.000 2.275 380 L HA -0.137 4.203 4.340 0.001 0.000 0.215 380 L C 1.660 178.470 176.870 -0.100 0.000 1.119 380 L CA 1.418 56.151 54.840 -0.177 0.000 0.790 380 L CB -1.111 40.898 42.059 -0.085 0.000 0.919 380 L HN 0.068 nan 8.230 nan 0.000 0.443 381 D N -1.263 119.098 120.400 -0.066 0.000 2.289 381 D HA -0.034 4.606 4.640 0.001 0.000 0.207 381 D C 0.948 177.207 176.300 -0.068 0.000 0.966 381 D CA 0.247 54.223 54.000 -0.041 0.000 0.868 381 D CB 0.062 40.849 40.800 -0.020 0.000 0.943 381 D HN 0.392 nan 8.370 nan 0.000 0.514 382 Q N 0.825 120.556 119.800 -0.114 0.000 2.474 382 Q HA 0.133 4.473 4.340 0.001 0.000 0.256 382 Q C 0.722 176.655 176.000 -0.111 0.000 1.048 382 Q CA -0.039 55.700 55.803 -0.105 0.000 0.922 382 Q CB 0.647 29.312 28.738 -0.123 0.000 1.288 382 Q HN -0.004 nan 8.270 nan 0.000 0.484 383 S N 0.000 115.657 115.700 -0.071 0.000 2.498 383 S HA 0.000 4.470 4.470 0.001 0.000 0.327 383 S CA 0.000 58.164 58.200 -0.059 0.000 1.107 383 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 383 S HN 0.000 nan 8.310 nan 0.000 0.517