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 1ine_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVTLVESGGD SVKPGGSLKL ScAASGFTLS GETMSWVRQT PEKRLEWVAT DATA SEQUENCE TLSGGGFTFY SASVKGRFTI SRDNAQNNLY LQLNSLRSED TALYFcASHR DATA SEQUENCE FVHWGHGTLV TVSAKTTPPS VYPLAPGSAA QTNSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL ESDLYTLSSS VTVPSSPRPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.609 176.600 0.016 0.000 1.382 1 E CA 0.000 56.415 56.400 0.025 0.000 0.976 1 E CB 0.000 29.718 29.700 0.031 0.000 0.812 2 V N 1.530 121.415 119.914 -0.048 0.000 2.743 2 V HA 0.691 4.814 4.120 0.005 0.000 0.301 2 V C -0.242 175.839 176.094 -0.022 0.000 1.057 2 V CA 0.092 62.358 62.300 -0.057 0.000 1.006 2 V CB 1.811 33.358 31.823 -0.460 0.000 1.024 2 V HN 0.774 nan 8.190 nan 0.000 0.473 3 T N 4.538 119.135 114.554 0.070 0.000 3.193 3 T HA 0.609 4.961 4.350 0.005 0.000 0.332 3 T C -1.479 173.281 174.700 0.100 0.000 1.208 3 T CA -0.440 61.706 62.100 0.076 0.000 1.080 3 T CB 1.306 70.207 68.868 0.054 0.000 1.180 3 T HN 0.266 nan 8.240 nan 0.000 0.469 4 L N 2.783 124.066 121.223 0.101 0.000 2.406 4 L HA 0.822 5.164 4.340 0.005 0.000 0.272 4 L C -0.541 176.329 176.870 0.001 0.000 0.980 4 L CA -0.901 53.976 54.840 0.062 0.000 0.831 4 L CB 1.823 43.932 42.059 0.083 0.000 1.253 4 L HN 0.553 nan 8.230 nan 0.000 0.406 5 V N 2.395 122.284 119.914 -0.041 0.000 2.525 5 V HA 0.765 4.888 4.120 0.005 0.000 0.299 5 V C -0.741 175.271 176.094 -0.136 0.000 1.034 5 V CA -0.341 61.864 62.300 -0.159 0.000 0.863 5 V CB 1.768 33.602 31.823 0.018 0.000 0.999 5 V HN 0.787 nan 8.190 nan 0.000 0.423 6 E N 4.843 124.868 120.200 -0.293 0.000 2.277 6 E HA 0.754 5.106 4.350 0.005 0.000 0.274 6 E C -0.163 176.469 176.600 0.054 0.000 1.022 6 E CA -0.386 56.001 56.400 -0.023 0.000 0.853 6 E CB 1.758 31.517 29.700 0.099 0.000 1.086 6 E HN 1.079 nan 8.360 nan 0.000 0.397 7 S N -0.915 114.871 115.700 0.144 0.000 2.656 7 S HA 0.739 5.211 4.470 0.005 0.000 0.273 7 S C 0.577 175.228 174.600 0.084 0.000 1.168 7 S CA -0.150 58.123 58.200 0.122 0.000 0.817 7 S CB 1.489 64.755 63.200 0.109 0.000 1.146 7 S HN 1.083 nan 8.310 nan 0.000 0.475 8 G N -0.170 108.654 108.800 0.039 0.000 2.307 8 G HA2 0.042 4.005 3.960 0.005 0.000 0.210 8 G HA3 0.042 4.005 3.960 0.005 0.000 0.210 8 G C 0.753 175.626 174.900 -0.045 0.000 1.005 8 G CA 0.127 45.216 45.100 -0.019 0.000 0.634 8 G HN 1.723 nan 8.290 nan 0.000 0.496 9 G N 0.258 109.046 108.800 -0.020 0.000 2.414 9 G HA2 0.462 4.424 3.960 0.005 0.000 0.236 9 G HA3 0.462 4.424 3.960 0.005 0.000 0.236 9 G C -0.336 174.555 174.900 -0.014 0.000 1.293 9 G CA 1.436 46.519 45.100 -0.028 0.000 0.869 9 G HN 0.721 nan 8.290 nan 0.000 0.556 10 D N -1.008 119.380 120.400 -0.019 0.000 2.755 10 D HA 0.342 4.984 4.640 0.005 0.000 0.277 10 D C 0.025 176.337 176.300 0.021 0.000 1.261 10 D CA -0.456 53.544 54.000 -0.001 0.000 0.759 10 D CB 0.659 41.452 40.800 -0.011 0.000 1.279 10 D HN 0.423 nan 8.370 nan 0.000 0.420 11 S N -0.467 115.263 115.700 0.050 0.000 2.596 11 S HA 0.568 5.041 4.470 0.005 0.000 0.260 11 S C -0.513 174.134 174.600 0.079 0.000 1.336 11 S CA -0.460 57.809 58.200 0.115 0.000 0.993 11 S CB 1.097 64.413 63.200 0.193 0.000 0.923 11 S HN 0.538 nan 8.310 nan 0.000 0.567 12 V N 0.848 120.816 119.914 0.090 0.000 3.108 12 V HA 0.380 4.503 4.120 0.005 0.000 0.287 12 V C -1.530 174.588 176.094 0.040 0.000 1.436 12 V CA -0.897 61.426 62.300 0.037 0.000 1.001 12 V CB 2.075 33.892 31.823 -0.010 0.000 1.141 12 V HN 0.853 nan 8.190 nan 0.000 0.443 13 K N 5.323 125.733 120.400 0.018 0.000 2.185 13 K HA 0.505 4.828 4.320 0.005 0.000 0.271 13 K C -2.560 174.038 176.600 -0.002 0.000 1.013 13 K CA -1.540 54.749 56.287 0.003 0.000 0.943 13 K CB 1.038 33.536 32.500 -0.003 0.000 0.998 13 K HN 0.482 nan 8.250 nan 0.000 0.468 14 P HA -0.084 nan 4.420 nan 0.000 0.265 14 P C 0.561 177.860 177.300 -0.003 0.000 1.187 14 P CA 0.839 63.938 63.100 -0.002 0.000 0.766 14 P CB 0.564 32.258 31.700 -0.009 0.000 0.820 15 G N 1.460 110.262 108.800 0.003 0.000 2.320 15 G HA2 -0.202 3.761 3.960 0.005 0.000 0.242 15 G HA3 -0.202 3.761 3.960 0.005 0.000 0.242 15 G C 0.697 175.591 174.900 -0.009 0.000 1.033 15 G CA -0.017 45.083 45.100 -0.000 0.000 0.620 15 G HN 0.910 nan 8.290 nan 0.000 0.517 16 G N 0.296 109.087 108.800 -0.015 0.000 2.554 16 G HA2 0.481 4.444 3.960 0.005 0.000 0.238 16 G HA3 0.481 4.444 3.960 0.005 0.000 0.238 16 G C 0.213 175.083 174.900 -0.049 0.000 1.259 16 G CA 1.016 46.098 45.100 -0.029 0.000 0.843 16 G HN 0.945 nan 8.290 nan 0.000 0.582 17 S N -0.427 115.234 115.700 -0.065 0.000 2.565 17 S HA 0.689 5.162 4.470 0.005 0.000 0.290 17 S C -0.376 174.147 174.600 -0.128 0.000 1.150 17 S CA -0.393 57.749 58.200 -0.097 0.000 1.058 17 S CB 1.541 64.694 63.200 -0.078 0.000 1.032 17 S HN 0.517 nan 8.310 nan 0.000 0.510 18 L N 1.953 123.063 121.223 -0.188 0.000 2.518 18 L HA 0.613 4.955 4.340 0.005 0.000 0.257 18 L C -1.437 175.280 176.870 -0.255 0.000 0.980 18 L CA -0.660 54.054 54.840 -0.209 0.000 0.837 18 L CB 2.188 44.105 42.059 -0.238 0.000 1.410 18 L HN 0.592 nan 8.230 nan 0.000 0.410 19 K N 2.917 123.185 120.400 -0.220 0.000 2.502 19 K HA 0.667 4.989 4.320 0.005 0.000 0.254 19 K C -1.809 174.667 176.600 -0.207 0.000 0.947 19 K CA -0.285 55.869 56.287 -0.221 0.000 0.834 19 K CB 1.405 33.798 32.500 -0.178 0.000 1.112 19 K HN 0.399 nan 8.250 nan 0.000 0.427 20 L N 2.057 123.122 121.223 -0.263 0.000 2.387 20 L HA 0.594 4.937 4.340 0.005 0.000 0.266 20 L C -0.485 176.428 176.870 0.071 0.000 1.059 20 L CA 0.014 54.748 54.840 -0.177 0.000 0.801 20 L CB 2.062 43.857 42.059 -0.441 0.000 1.223 20 L HN 0.754 nan 8.230 nan 0.000 0.456 21 S N -0.229 115.635 115.700 0.272 0.000 2.548 21 S HA 0.400 4.873 4.470 0.005 0.000 0.276 21 S C -1.573 173.278 174.600 0.417 0.000 1.129 21 S CA -0.587 57.878 58.200 0.441 0.000 0.931 21 S CB 1.632 65.036 63.200 0.341 0.000 1.068 21 S HN 0.666 nan 8.310 nan 0.000 0.480 22 c N 3.951 122.766 118.600 0.358 0.000 2.281 22 c HA 0.853 5.426 4.570 0.005 0.000 0.323 22 c C 0.314 174.429 174.090 0.042 0.000 1.270 22 c CA -0.356 56.028 56.329 0.093 0.000 1.559 22 c CB -1.200 41.205 42.510 -0.174 0.000 2.239 22 c HN 0.942 nan 8.230 nan 0.000 0.488 23 A N 4.984 127.818 122.820 0.023 0.000 2.292 23 A HA 0.838 5.161 4.320 0.005 0.000 0.319 23 A C 0.172 177.717 177.584 -0.065 0.000 1.206 23 A CA 0.014 52.044 52.037 -0.010 0.000 0.835 23 A CB 0.831 19.841 19.000 0.016 0.000 1.164 23 A HN 1.586 nan 8.150 nan 0.000 0.505 24 A N 1.735 124.462 122.820 -0.155 0.000 2.269 24 A HA 0.926 5.248 4.320 0.005 0.000 0.327 24 A C 0.113 177.503 177.584 -0.322 0.000 1.112 24 A CA -0.104 51.758 52.037 -0.292 0.000 0.865 24 A CB 0.804 19.426 19.000 -0.631 0.000 1.227 24 A HN 1.734 nan 8.150 nan 0.000 0.498 25 S N -1.799 113.679 115.700 -0.370 0.000 2.558 25 S HA 0.599 5.072 4.470 0.005 0.000 0.277 25 S C 0.199 174.720 174.600 -0.131 0.000 1.143 25 S CA -0.010 58.053 58.200 -0.228 0.000 0.865 25 S CB 1.031 64.181 63.200 -0.083 0.000 1.102 25 S HN 2.598 nan 8.310 nan 0.000 0.454 26 G N 0.485 109.241 108.800 -0.073 0.000 2.175 26 G HA2 -0.093 3.870 3.960 0.005 0.000 0.244 26 G HA3 -0.093 3.870 3.960 0.005 0.000 0.244 26 G C -0.226 174.799 174.900 0.208 0.000 0.982 26 G CA 0.688 45.836 45.100 0.081 0.000 0.641 26 G HN 1.933 nan 8.290 nan 0.000 0.527 27 F N -2.302 117.620 119.950 -0.047 0.000 2.807 27 F HA 0.704 5.233 4.527 0.004 0.000 0.316 27 F C -0.563 175.215 175.800 -0.037 0.000 1.162 27 F CA -0.915 57.062 58.000 -0.039 0.000 0.910 27 F CB 0.533 39.508 39.000 -0.042 0.000 1.314 27 F HN 0.061 nan 8.300 nan 0.000 0.454 28 T N 2.987 117.598 114.554 0.096 0.000 2.733 28 T HA 0.300 4.653 4.350 0.005 0.000 0.294 28 T C 0.859 175.640 174.700 0.134 0.000 0.956 28 T CA -0.310 61.797 62.100 0.012 0.000 0.987 28 T CB 1.310 70.191 68.868 0.022 0.000 0.920 28 T HN 0.751 nan 8.240 nan 0.000 0.470 29 L N 3.943 125.178 121.223 0.019 0.000 2.042 29 L HA -0.160 4.183 4.340 0.005 0.000 0.210 29 L C 2.521 179.426 176.870 0.059 0.000 1.076 29 L CA 1.911 56.796 54.840 0.075 0.000 0.749 29 L CB -0.672 41.349 42.059 -0.063 0.000 0.893 29 L HN 0.700 nan 8.230 nan 0.000 0.432 30 S N -0.595 115.115 115.700 0.018 0.000 2.368 30 S HA -0.171 4.301 4.470 0.005 0.000 0.226 30 S C 1.418 176.021 174.600 0.005 0.000 1.044 30 S CA 1.308 59.510 58.200 0.003 0.000 1.062 30 S CB -1.106 62.092 63.200 -0.004 0.000 0.931 30 S HN 0.592 nan 8.310 nan 0.000 0.440 31 G N 0.929 109.737 108.800 0.014 0.000 4.403 31 G HA2 0.546 4.509 3.960 0.005 0.000 0.297 31 G HA3 0.546 4.509 3.960 0.005 0.000 0.297 31 G C -0.671 174.215 174.900 -0.024 0.000 1.325 31 G CA -0.204 44.889 45.100 -0.012 0.000 1.378 31 G HN 0.185 nan 8.290 nan 0.000 0.595 32 E N 0.157 120.344 120.200 -0.021 0.000 2.406 32 E HA 0.333 4.686 4.350 0.005 0.000 0.297 32 E C -0.640 175.936 176.600 -0.040 0.000 0.917 32 E CA -0.430 55.943 56.400 -0.045 0.000 0.795 32 E CB 1.104 30.833 29.700 0.048 0.000 1.285 32 E HN 0.026 nan 8.360 nan 0.000 0.400 33 T N 4.636 119.134 114.554 -0.093 0.000 2.817 33 T HA 0.493 4.846 4.350 0.005 0.000 0.293 33 T C -0.250 174.420 174.700 -0.050 0.000 0.964 33 T CA -0.398 61.674 62.100 -0.046 0.000 1.085 33 T CB 0.237 69.086 68.868 -0.032 0.000 0.921 33 T HN 0.272 nan 8.240 nan 0.000 0.502 34 M N 2.333 121.914 119.600 -0.033 0.000 2.465 34 M HA 0.501 4.984 4.480 0.005 0.000 0.316 34 M C -0.121 176.157 176.300 -0.036 0.000 1.121 34 M CA -0.653 54.603 55.300 -0.074 0.000 0.934 34 M CB 1.963 34.521 32.600 -0.070 0.000 1.692 34 M HN 0.469 nan 8.290 nan 0.000 0.444 35 S N 1.108 116.749 115.700 -0.099 0.000 2.542 35 S HA 0.728 5.200 4.470 0.005 0.000 0.293 35 S C -2.007 172.581 174.600 -0.020 0.000 1.089 35 S CA -0.481 57.757 58.200 0.064 0.000 0.961 35 S CB 1.283 64.555 63.200 0.121 0.000 1.062 35 S HN 0.600 nan 8.310 nan 0.000 0.483 36 W N 2.740 124.092 121.300 0.087 0.000 2.471 36 W HA 0.638 5.300 4.660 0.004 0.000 0.318 36 W C -0.766 175.805 176.519 0.087 0.000 1.034 36 W CA -0.390 57.010 57.345 0.092 0.000 1.224 36 W CB 1.422 30.951 29.460 0.115 0.000 1.335 36 W HN 0.361 nan 8.180 nan 0.000 0.452 37 V N 3.662 123.807 119.914 0.385 0.000 3.113 37 V HA 0.718 4.841 4.120 0.005 0.000 0.316 37 V C -0.534 175.749 176.094 0.316 0.000 1.125 37 V CA -1.491 60.994 62.300 0.309 0.000 1.026 37 V CB 2.227 34.181 31.823 0.217 0.000 1.080 37 V HN 0.514 nan 8.190 nan 0.000 0.444 38 R N 1.152 121.773 120.500 0.200 0.000 2.584 38 R HA 0.619 4.962 4.340 0.005 0.000 0.276 38 R C -1.210 175.180 176.300 0.150 0.000 1.046 38 R CA -0.715 55.405 56.100 0.033 0.000 0.906 38 R CB 1.880 31.926 30.300 -0.423 0.000 1.215 38 R HN 0.664 nan 8.270 nan 0.000 0.449 39 Q N 3.016 122.957 119.800 0.235 0.000 2.348 39 Q HA 0.243 4.586 4.340 0.005 0.000 0.265 39 Q C -0.697 175.388 176.000 0.142 0.000 0.998 39 Q CA -0.550 55.382 55.803 0.216 0.000 0.831 39 Q CB 1.862 30.797 28.738 0.329 0.000 1.251 39 Q HN 0.867 nan 8.270 nan 0.000 0.456 40 T N 1.093 115.708 114.554 0.102 0.000 2.816 40 T HA 0.328 4.681 4.350 0.005 0.000 0.282 40 T C -1.819 172.941 174.700 0.100 0.000 0.993 40 T CA -1.403 60.753 62.100 0.093 0.000 0.994 40 T CB 0.732 69.645 68.868 0.075 0.000 1.025 40 T HN 0.399 nan 8.240 nan 0.000 0.529 41 P HA -0.094 nan 4.420 nan 0.000 0.216 41 P C 1.355 178.704 177.300 0.082 0.000 1.153 41 P CA 1.006 64.165 63.100 0.099 0.000 0.858 41 P CB -0.032 31.724 31.700 0.094 0.000 0.789 42 E N -0.563 119.678 120.200 0.067 0.000 2.455 42 E HA -0.193 4.160 4.350 0.005 0.000 0.202 42 E C 0.128 176.759 176.600 0.052 0.000 1.045 42 E CA 0.694 57.126 56.400 0.053 0.000 0.872 42 E CB -0.348 29.379 29.700 0.045 0.000 0.792 42 E HN -0.050 nan 8.360 nan 0.000 0.542 43 K N -0.143 120.295 120.400 0.062 0.000 3.192 43 K HA -0.148 4.174 4.320 0.005 0.000 0.278 43 K C -0.706 175.919 176.600 0.041 0.000 1.164 43 K CA 0.452 56.774 56.287 0.058 0.000 0.816 43 K CB -0.743 31.785 32.500 0.046 0.000 1.256 43 K HN 0.031 nan 8.250 nan 0.000 0.497 44 R N 0.267 120.796 120.500 0.048 0.000 2.486 44 R HA 0.407 4.749 4.340 0.005 0.000 0.286 44 R C -0.029 176.304 176.300 0.054 0.000 0.999 44 R CA -0.804 55.320 56.100 0.040 0.000 0.993 44 R CB 0.936 31.260 30.300 0.041 0.000 1.084 44 R HN 0.106 nan 8.270 nan 0.000 0.487 45 L N 2.845 124.094 121.223 0.043 0.000 2.289 45 L HA 0.361 4.704 4.340 0.005 0.000 0.285 45 L C -0.048 176.869 176.870 0.079 0.000 1.049 45 L CA -0.132 54.747 54.840 0.065 0.000 0.804 45 L CB 1.252 43.331 42.059 0.033 0.000 1.195 45 L HN 0.505 nan 8.230 nan 0.000 0.428 46 E N 2.525 122.795 120.200 0.117 0.000 2.314 46 E HA 0.162 4.514 4.350 0.005 0.000 0.272 46 E C -1.709 175.028 176.600 0.228 0.000 0.884 46 E CA -0.770 55.718 56.400 0.146 0.000 0.753 46 E CB 2.522 32.291 29.700 0.117 0.000 1.213 46 E HN 0.389 nan 8.360 nan 0.000 0.432 47 W N 3.332 124.677 121.300 0.073 0.000 2.261 47 W HA 0.286 4.949 4.660 0.004 0.000 0.323 47 W C -0.256 176.363 176.519 0.167 0.000 1.243 47 W CA -0.114 57.306 57.345 0.126 0.000 1.210 47 W CB 0.875 30.413 29.460 0.130 0.000 1.149 47 W HN 0.353 nan 8.180 nan 0.000 0.562 48 V N 3.801 123.481 119.914 -0.391 0.000 2.840 48 V HA 0.551 4.673 4.120 0.005 0.000 0.234 48 V C 0.521 176.106 176.094 -0.847 0.000 1.159 48 V CA 0.736 62.828 62.300 -0.347 0.000 1.194 48 V CB -0.593 31.285 31.823 0.092 0.000 0.971 48 V HN 0.676 nan 8.190 nan 0.000 0.494 49 A N -0.794 121.498 122.820 -0.880 0.000 2.612 49 A HA 0.751 5.074 4.320 0.005 0.000 0.293 49 A C -0.864 176.622 177.584 -0.162 0.000 1.075 49 A CA -0.256 51.355 52.037 -0.709 0.000 0.680 49 A CB 1.836 20.674 19.000 -0.271 0.000 1.279 49 A HN 0.120 nan 8.150 nan 0.000 0.411 50 T N 1.044 115.693 114.554 0.159 0.000 2.971 50 T HA 0.621 4.974 4.350 0.005 0.000 0.304 50 T C -0.833 173.974 174.700 0.179 0.000 1.038 50 T CA -0.246 62.088 62.100 0.390 0.000 1.007 50 T CB 1.661 70.953 68.868 0.706 0.000 1.055 50 T HN 0.821 nan 8.240 nan 0.000 0.451 51 T N 3.847 118.465 114.554 0.107 0.000 2.792 51 T HA 0.666 5.019 4.350 0.005 0.000 0.280 51 T C -0.161 174.571 174.700 0.053 0.000 0.990 51 T CA -0.626 61.490 62.100 0.026 0.000 0.960 51 T CB 0.118 68.991 68.868 0.008 0.000 0.939 51 T HN 0.377 nan 8.240 nan 0.000 0.439 52 L N 3.586 124.841 121.223 0.054 0.000 2.456 52 L HA 0.497 4.840 4.340 0.005 0.000 0.257 52 L C 1.378 178.263 176.870 0.025 0.000 1.162 52 L CA -0.876 54.007 54.840 0.071 0.000 0.808 52 L CB 0.947 43.089 42.059 0.138 0.000 1.136 52 L HN 0.734 nan 8.230 nan 0.000 0.466 53 S N -0.272 115.431 115.700 0.004 0.000 2.632 53 S HA 0.728 5.200 4.470 0.005 0.000 0.267 53 S C 0.701 175.301 174.600 0.001 0.000 1.193 53 S CA -0.084 58.108 58.200 -0.013 0.000 1.003 53 S CB 1.208 64.380 63.200 -0.047 0.000 1.073 53 S HN 1.124 nan 8.310 nan 0.000 0.553 54 G N 0.482 109.278 108.800 -0.006 0.000 2.720 54 G HA2 0.062 4.025 3.960 0.005 0.000 0.293 54 G HA3 0.062 4.025 3.960 0.005 0.000 0.293 54 G C 0.475 175.373 174.900 -0.003 0.000 1.256 54 G CA 0.223 45.323 45.100 -0.000 0.000 0.974 54 G HN 2.122 nan 8.290 nan 0.000 0.551 55 G N 0.268 109.067 108.800 -0.001 0.000 5.432 55 G HA2 0.685 4.648 3.960 0.005 0.000 0.221 55 G HA3 0.685 4.648 3.960 0.005 0.000 0.221 55 G C 0.546 175.431 174.900 -0.025 0.000 0.809 55 G CA 1.133 46.223 45.100 -0.017 0.000 0.700 55 G HN 1.593 nan 8.290 nan 0.000 0.367 56 G N 0.065 108.871 108.800 0.010 0.000 2.570 56 G HA2 0.472 4.435 3.960 0.005 0.000 0.276 56 G HA3 0.472 4.435 3.960 0.005 0.000 0.276 56 G C 0.065 174.966 174.900 0.002 0.000 1.346 56 G CA -0.674 44.458 45.100 0.054 0.000 1.034 56 G HN 0.081 nan 8.290 nan 0.000 0.512 57 F N -1.000 118.854 119.950 -0.160 0.000 2.586 57 F HA 0.361 4.891 4.527 0.004 0.000 0.335 57 F C 1.369 176.841 175.800 -0.546 0.000 1.210 57 F CA 0.565 58.331 58.000 -0.390 0.000 1.359 57 F CB 0.733 39.367 39.000 -0.609 0.000 1.142 57 F HN 0.348 nan 8.300 nan 0.000 0.606 58 T N 1.838 116.120 114.554 -0.453 0.000 2.841 58 T HA 0.646 4.999 4.350 0.005 0.000 0.285 58 T C -1.151 173.167 174.700 -0.637 0.000 0.991 58 T CA -0.614 61.217 62.100 -0.449 0.000 0.966 58 T CB -0.032 68.655 68.868 -0.301 0.000 0.962 58 T HN 0.235 nan 8.240 nan 0.000 0.438 59 F N 3.820 123.772 119.950 0.002 0.000 2.469 59 F HA 0.626 5.156 4.527 0.004 0.000 0.332 59 F C -0.488 175.227 175.800 -0.142 0.000 1.103 59 F CA -1.062 57.031 58.000 0.156 0.000 0.979 59 F CB 1.305 40.556 39.000 0.418 0.000 1.137 59 F HN 0.510 nan 8.300 nan 0.000 0.463 60 Y N 0.408 120.864 120.300 0.260 0.000 2.446 60 Y HA 0.465 5.018 4.550 0.004 0.000 0.338 60 Y C 0.453 176.354 175.900 0.003 0.000 1.055 60 Y CA -0.986 57.083 58.100 -0.052 0.000 1.101 60 Y CB 1.953 40.411 38.460 -0.002 0.000 1.221 60 Y HN 0.606 nan 8.280 nan 0.000 0.460 61 S N 1.145 116.807 115.700 -0.064 0.000 2.614 61 S HA 0.450 4.922 4.470 0.005 0.000 0.265 61 S C 1.188 175.869 174.600 0.135 0.000 1.303 61 S CA -0.085 58.217 58.200 0.170 0.000 1.000 61 S CB 1.190 64.455 63.200 0.109 0.000 0.935 61 S HN 0.883 nan 8.310 nan 0.000 0.551 62 A N 2.525 125.433 122.820 0.146 0.000 1.972 62 A HA 0.037 4.360 4.320 0.005 0.000 0.219 62 A C 2.309 179.891 177.584 -0.002 0.000 1.169 62 A CA 1.760 53.843 52.037 0.075 0.000 0.635 62 A CB -1.289 17.759 19.000 0.081 0.000 0.810 62 A HN 0.841 nan 8.150 nan 0.000 0.446 63 S N -1.283 114.405 115.700 -0.020 0.000 2.507 63 S HA 0.013 4.486 4.470 0.005 0.000 0.235 63 S C 1.393 175.853 174.600 -0.232 0.000 0.988 63 S CA 1.185 59.337 58.200 -0.080 0.000 0.944 63 S CB 0.044 63.221 63.200 -0.037 0.000 0.762 63 S HN 0.336 nan 8.310 nan 0.000 0.526 64 V N -0.218 119.507 119.914 -0.316 0.000 3.473 64 V HA 0.221 4.343 4.120 0.005 0.000 0.253 64 V C 0.535 176.364 176.094 -0.443 0.000 1.340 64 V CA -0.014 61.906 62.300 -0.633 0.000 1.103 64 V CB 0.265 31.781 31.823 -0.513 0.000 0.881 64 V HN 0.136 nan 8.190 nan 0.000 0.451 65 K N 0.617 120.872 120.400 -0.241 0.000 2.524 65 K HA 0.278 4.601 4.320 0.005 0.000 0.279 65 K C 1.303 177.753 176.600 -0.250 0.000 0.993 65 K CA 1.432 57.566 56.287 -0.255 0.000 1.030 65 K CB 0.278 32.730 32.500 -0.080 0.000 0.891 65 K HN 0.380 nan 8.250 nan 0.000 0.488 66 G N 3.249 111.868 108.800 -0.302 0.000 2.396 66 G HA2 -0.367 3.595 3.960 0.005 0.000 0.242 66 G HA3 -0.367 3.595 3.960 0.005 0.000 0.242 66 G C 1.133 175.954 174.900 -0.132 0.000 1.069 66 G CA 0.560 45.548 45.100 -0.186 0.000 0.633 66 G HN 0.651 nan 8.290 nan 0.000 0.517 67 R N -0.822 119.611 120.500 -0.111 0.000 2.156 67 R HA 0.323 4.666 4.340 0.005 0.000 0.207 67 R C 0.198 176.664 176.300 0.277 0.000 1.040 67 R CA 0.664 56.799 56.100 0.057 0.000 1.013 67 R CB 0.118 30.446 30.300 0.046 0.000 0.931 67 R HN 0.314 nan 8.270 nan 0.000 0.465 68 F N 0.246 120.098 119.950 -0.165 0.000 2.469 68 F HA 0.421 4.951 4.527 0.004 0.000 0.332 68 F C 0.224 175.958 175.800 -0.110 0.000 1.103 68 F CA -1.283 56.653 58.000 -0.108 0.000 0.979 68 F CB 1.842 40.822 39.000 -0.033 0.000 1.137 68 F HN -0.312 nan 8.300 nan 0.000 0.463 69 T N 3.891 118.556 114.554 0.185 0.000 2.893 69 T HA 0.639 4.991 4.350 0.005 0.000 0.291 69 T C -0.653 174.179 174.700 0.218 0.000 1.028 69 T CA -0.454 61.781 62.100 0.225 0.000 0.995 69 T CB 2.330 71.260 68.868 0.102 0.000 1.051 69 T HN 0.453 nan 8.240 nan 0.000 0.470 70 I N 1.720 122.445 120.570 0.258 0.000 2.750 70 I HA 0.728 4.901 4.170 0.005 0.000 0.308 70 I C -0.641 175.558 176.117 0.137 0.000 1.016 70 I CA -0.046 61.359 61.300 0.175 0.000 1.098 70 I CB 1.547 39.630 38.000 0.139 0.000 1.279 70 I HN 0.753 nan 8.210 nan 0.000 0.454 71 S N 3.840 119.612 115.700 0.120 0.000 2.597 71 S HA 0.543 5.016 4.470 0.005 0.000 0.274 71 S C -1.174 173.395 174.600 -0.051 0.000 1.132 71 S CA -1.086 57.152 58.200 0.064 0.000 0.835 71 S CB 1.632 64.906 63.200 0.125 0.000 1.092 71 S HN 0.545 nan 8.310 nan 0.000 0.457 72 R N 0.488 120.927 120.500 -0.102 0.000 2.854 72 R HA 0.721 5.063 4.340 0.005 0.000 0.271 72 R C -1.337 174.823 176.300 -0.234 0.000 0.996 72 R CA -0.819 55.163 56.100 -0.196 0.000 0.961 72 R CB 1.059 31.301 30.300 -0.097 0.000 1.182 72 R HN 0.610 nan 8.270 nan 0.000 0.479 73 D N 0.981 121.198 120.400 -0.305 0.000 2.656 73 D HA 0.119 4.761 4.640 0.005 0.000 0.303 73 D C -0.204 176.026 176.300 -0.117 0.000 1.199 73 D CA -0.126 53.776 54.000 -0.164 0.000 0.797 73 D CB 0.310 41.039 40.800 -0.118 0.000 1.170 73 D HN 0.424 nan 8.370 nan 0.000 0.509 74 N N 0.988 119.635 118.700 -0.090 0.000 2.069 74 N HA -0.236 4.507 4.740 0.005 0.000 0.196 74 N C 1.758 177.235 175.510 -0.056 0.000 1.024 74 N CA 1.685 54.693 53.050 -0.071 0.000 0.869 74 N CB -0.062 38.396 38.487 -0.048 0.000 1.035 74 N HN 0.486 nan 8.380 nan 0.000 0.434 75 A N 0.537 123.337 122.820 -0.033 0.000 1.986 75 A HA -0.159 4.164 4.320 0.005 0.000 0.220 75 A C 1.831 179.406 177.584 -0.016 0.000 1.171 75 A CA 1.447 53.474 52.037 -0.017 0.000 0.640 75 A CB -0.306 18.694 19.000 0.000 0.000 0.811 75 A HN 0.416 nan 8.150 nan 0.000 0.451 76 Q N -1.304 118.489 119.800 -0.013 0.000 2.172 76 Q HA 0.147 4.490 4.340 0.005 0.000 0.217 76 Q C -0.302 175.674 176.000 -0.040 0.000 0.832 76 Q CA -0.306 55.496 55.803 -0.001 0.000 1.010 76 Q CB 0.185 28.958 28.738 0.057 0.000 1.133 76 Q HN 0.705 nan 8.270 nan 0.000 0.489 77 N N 1.815 120.466 118.700 -0.082 0.000 2.705 77 N HA -0.197 4.546 4.740 0.005 0.000 0.255 77 N C -1.354 174.072 175.510 -0.141 0.000 1.008 77 N CA 0.306 53.274 53.050 -0.136 0.000 0.742 77 N CB -0.461 37.925 38.487 -0.169 0.000 0.906 77 N HN 0.378 nan 8.380 nan 0.000 0.541 78 N N 0.320 118.925 118.700 -0.158 0.000 2.265 78 N HA 0.501 5.244 4.740 0.005 0.000 0.300 78 N C -1.174 174.102 175.510 -0.390 0.000 1.148 78 N CA -0.521 52.409 53.050 -0.200 0.000 0.772 78 N CB 2.007 40.451 38.487 -0.072 0.000 1.434 78 N HN 0.141 nan 8.380 nan 0.000 0.481 79 L N 2.757 123.819 121.223 -0.268 0.000 2.349 79 L HA 0.499 4.842 4.340 0.005 0.000 0.278 79 L C -1.504 175.384 176.870 0.030 0.000 0.996 79 L CA -0.423 54.309 54.840 -0.180 0.000 0.825 79 L CB 0.496 42.545 42.059 -0.016 0.000 1.243 79 L HN 0.415 nan 8.230 nan 0.000 0.412 80 Y N 4.817 125.246 120.300 0.215 0.000 2.568 80 Y HA 0.787 5.339 4.550 0.004 0.000 0.327 80 Y C -0.616 175.353 175.900 0.115 0.000 1.163 80 Y CA -1.573 56.621 58.100 0.157 0.000 1.219 80 Y CB 1.400 39.892 38.460 0.053 0.000 1.308 80 Y HN 0.487 nan 8.280 nan 0.000 0.503 81 L N 1.840 123.097 121.223 0.058 0.000 2.528 81 L HA 0.450 4.793 4.340 0.005 0.000 0.267 81 L C -1.297 175.411 176.870 -0.270 0.000 0.961 81 L CA -0.747 53.944 54.840 -0.249 0.000 0.866 81 L CB 1.974 43.482 42.059 -0.918 0.000 1.248 81 L HN 0.694 nan 8.230 nan 0.000 0.404 82 Q N 4.792 124.482 119.800 -0.184 0.000 2.421 82 Q HA 0.454 4.797 4.340 0.005 0.000 0.242 82 Q C -1.493 174.295 176.000 -0.354 0.000 1.024 82 Q CA -0.250 55.426 55.803 -0.212 0.000 0.891 82 Q CB 0.668 29.353 28.738 -0.090 0.000 1.222 82 Q HN 0.659 nan 8.270 nan 0.000 0.483 83 L N 4.679 125.580 121.223 -0.537 0.000 2.361 83 L HA 0.222 4.564 4.340 0.005 0.000 0.278 83 L C 0.416 177.069 176.870 -0.361 0.000 1.113 83 L CA 0.322 54.680 54.840 -0.804 0.000 0.849 83 L CB 0.644 42.182 42.059 -0.867 0.000 1.155 83 L HN 0.784 nan 8.230 nan 0.000 0.452 84 N N 0.696 119.312 118.700 -0.139 0.000 2.594 84 N HA 0.030 4.773 4.740 0.005 0.000 0.237 84 N C -0.024 175.501 175.510 0.025 0.000 1.057 84 N CA 0.277 53.306 53.050 -0.034 0.000 0.883 84 N CB 0.745 39.232 38.487 0.000 0.000 1.538 84 N HN 0.367 nan 8.380 nan 0.000 0.451 85 S N 1.609 117.371 115.700 0.104 0.000 2.328 85 S HA 0.432 4.904 4.470 0.005 0.000 0.204 85 S C -0.093 174.569 174.600 0.103 0.000 1.475 85 S CA -0.446 57.792 58.200 0.063 0.000 1.148 85 S CB 0.500 63.724 63.200 0.040 0.000 1.077 85 S HN 0.141 nan 8.310 nan 0.000 0.479 86 L N 3.331 124.596 121.223 0.069 0.000 2.462 86 L HA 0.291 4.634 4.340 0.005 0.000 0.272 86 L C 0.706 177.614 176.870 0.064 0.000 1.166 86 L CA 0.262 55.149 54.840 0.079 0.000 0.880 86 L CB 0.309 42.375 42.059 0.012 0.000 1.142 86 L HN 0.374 nan 8.230 nan 0.000 0.473 87 R N 0.982 121.533 120.500 0.085 0.000 2.854 87 R HA 0.314 4.656 4.340 0.005 0.000 0.271 87 R C 1.051 177.389 176.300 0.063 0.000 0.996 87 R CA -0.504 55.632 56.100 0.059 0.000 0.961 87 R CB 1.903 32.235 30.300 0.054 0.000 1.182 87 R HN 0.563 nan 8.270 nan 0.000 0.479 88 S N 1.180 116.905 115.700 0.040 0.000 2.372 88 S HA -0.257 4.216 4.470 0.005 0.000 0.227 88 S C 1.118 175.756 174.600 0.062 0.000 1.044 88 S CA 2.018 60.240 58.200 0.037 0.000 1.050 88 S CB -0.287 62.922 63.200 0.014 0.000 0.901 88 S HN 0.667 nan 8.310 nan 0.000 0.447 89 E N 1.256 121.493 120.200 0.062 0.000 2.253 89 E HA -0.230 4.123 4.350 0.005 0.000 0.202 89 E C 1.144 177.813 176.600 0.115 0.000 1.014 89 E CA 1.344 57.786 56.400 0.071 0.000 0.823 89 E CB -0.403 29.329 29.700 0.055 0.000 0.736 89 E HN 0.529 nan 8.360 nan 0.000 0.478 90 D N 0.824 121.316 120.400 0.154 0.000 2.317 90 D HA -0.032 4.611 4.640 0.005 0.000 0.211 90 D C 0.257 176.719 176.300 0.270 0.000 0.966 90 D CA 0.551 54.703 54.000 0.252 0.000 0.876 90 D CB -0.113 40.861 40.800 0.290 0.000 0.927 90 D HN 0.069 nan 8.370 nan 0.000 0.519 91 T N 1.588 116.257 114.554 0.191 0.000 2.866 91 T HA 0.350 4.703 4.350 0.005 0.000 0.293 91 T C 0.319 175.158 174.700 0.232 0.000 1.005 91 T CA 0.134 62.352 62.100 0.197 0.000 1.162 91 T CB 0.796 69.747 68.868 0.139 0.000 0.968 91 T HN 0.188 nan 8.240 nan 0.000 0.530 92 A N 2.978 125.977 122.820 0.298 0.000 2.456 92 A HA 0.612 4.934 4.320 0.005 0.000 0.294 92 A C -1.928 175.797 177.584 0.236 0.000 1.057 92 A CA -0.908 51.255 52.037 0.209 0.000 0.623 92 A CB 0.720 19.756 19.000 0.060 0.000 1.338 92 A HN 0.640 nan 8.150 nan 0.000 0.464 93 L N 1.122 122.421 121.223 0.126 0.000 2.262 93 L HA 0.624 4.967 4.340 0.005 0.000 0.288 93 L C -1.505 175.356 176.870 -0.015 0.000 1.035 93 L CA -0.192 54.693 54.840 0.075 0.000 0.820 93 L CB 0.121 42.196 42.059 0.027 0.000 1.204 93 L HN 0.521 nan 8.230 nan 0.000 0.424 94 Y N 5.589 125.904 120.300 0.025 0.000 2.486 94 Y HA 0.378 4.931 4.550 0.004 0.000 0.348 94 Y C -0.275 175.762 175.900 0.229 0.000 1.000 94 Y CA 0.338 58.567 58.100 0.215 0.000 1.253 94 Y CB 0.171 38.718 38.460 0.145 0.000 1.140 94 Y HN 0.412 nan 8.280 nan 0.000 0.526 95 F N 1.839 122.090 119.950 0.501 0.000 2.541 95 F HA 0.675 5.205 4.527 0.004 0.000 0.331 95 F C -0.148 175.653 175.800 0.001 0.000 1.057 95 F CA -1.316 56.865 58.000 0.302 0.000 0.975 95 F CB 1.348 40.579 39.000 0.385 0.000 1.246 95 F HN 0.422 nan 8.300 nan 0.000 0.484 96 c N 0.710 119.223 118.600 -0.144 0.000 2.481 96 c HA 0.965 5.538 4.570 0.005 0.000 0.324 96 c C -0.570 173.283 174.090 -0.395 0.000 1.170 96 c CA -0.802 55.171 56.329 -0.593 0.000 1.361 96 c CB 0.166 42.028 42.510 -1.079 0.000 1.977 96 c HN 1.069 nan 8.230 nan 0.000 0.459 97 A N 3.334 125.858 122.820 -0.494 0.000 2.356 97 A HA 0.942 5.265 4.320 0.005 0.000 0.323 97 A C 0.310 177.681 177.584 -0.356 0.000 1.119 97 A CA 0.148 51.841 52.037 -0.572 0.000 0.790 97 A CB 1.273 19.655 19.000 -1.031 0.000 1.273 97 A HN 1.866 nan 8.150 nan 0.000 0.452 98 S N 0.677 116.214 115.700 -0.271 0.000 2.546 98 S HA 0.257 4.730 4.470 0.005 0.000 0.265 98 S C 0.491 174.943 174.600 -0.247 0.000 1.190 98 S CA -0.298 57.775 58.200 -0.212 0.000 1.014 98 S CB -0.276 62.806 63.200 -0.195 0.000 1.087 98 S HN 0.899 nan 8.310 nan 0.000 0.525 99 H N 0.873 119.768 119.070 -0.292 0.000 3.034 99 H HA 0.059 4.618 4.556 0.005 0.000 0.324 99 H C 0.193 175.327 175.328 -0.324 0.000 1.015 99 H CA 0.567 56.439 56.048 -0.294 0.000 1.429 99 H CB 0.070 29.711 29.762 -0.202 0.000 1.429 99 H HN 0.673 nan 8.280 nan 0.000 0.585 100 R N 3.927 124.063 120.500 -0.608 0.000 3.387 100 R HA -0.236 4.107 4.340 0.005 0.000 0.254 100 R C -0.177 175.972 176.300 -0.251 0.000 1.006 100 R CA 0.728 56.508 56.100 -0.533 0.000 0.677 100 R CB -2.154 27.850 30.300 -0.493 0.000 1.063 100 R HN 0.738 nan 8.270 nan 0.000 0.453 101 F N -3.421 116.455 119.950 -0.123 0.000 2.978 101 F HA -0.323 4.207 4.527 0.005 0.000 0.248 101 F C 1.656 177.508 175.800 0.087 0.000 0.994 101 F CA 0.698 58.636 58.000 -0.103 0.000 0.849 101 F CB -1.939 37.098 39.000 0.063 0.000 0.737 101 F HN 0.053 nan 8.300 nan 0.000 0.800 102 V N -1.227 118.688 119.914 0.003 0.000 2.229 102 V HA -0.199 3.924 4.120 0.005 0.000 0.243 102 V C 1.257 177.313 176.094 -0.062 0.000 1.042 102 V CA 1.922 64.168 62.300 -0.090 0.000 1.000 102 V CB -0.281 31.393 31.823 -0.248 0.000 0.637 102 V HN 0.487 nan 8.190 nan 0.000 0.446 103 H N -2.637 116.492 119.070 0.098 0.000 2.467 103 H HA 0.406 4.965 4.556 0.004 0.000 0.331 103 H C -1.288 174.141 175.328 0.168 0.000 1.120 103 H CA -0.417 55.717 56.048 0.142 0.000 1.270 103 H CB 0.753 30.526 29.762 0.017 0.000 1.466 103 H HN 0.282 nan 8.280 nan 0.000 0.504 104 W N 1.033 122.429 121.300 0.160 0.000 2.883 104 W HA 0.496 5.159 4.660 0.005 0.000 0.335 104 W C 0.223 176.842 176.519 0.166 0.000 1.083 104 W CA -0.942 56.481 57.345 0.130 0.000 1.233 104 W CB 1.551 31.044 29.460 0.055 0.000 1.412 104 W HN 0.737 nan 8.180 nan 0.000 0.490 105 G N 0.084 109.105 108.800 0.369 0.000 2.528 105 G HA2 0.269 4.232 3.960 0.005 0.000 0.289 105 G HA3 0.269 4.232 3.960 0.005 0.000 0.289 105 G C 0.453 175.602 174.900 0.415 0.000 1.192 105 G CA -0.428 44.821 45.100 0.248 0.000 0.921 105 G HN 0.758 nan 8.290 nan 0.000 0.512 106 H N -1.133 118.125 119.070 0.314 0.000 2.543 106 H HA 0.287 4.846 4.556 0.005 0.000 0.286 106 H C 1.210 176.620 175.328 0.137 0.000 1.037 106 H CA 0.318 56.536 56.048 0.283 0.000 1.250 106 H CB -0.492 29.370 29.762 0.167 0.000 1.373 106 H HN 1.292 nan 8.280 nan 0.000 0.580 107 G N -0.643 108.136 108.800 -0.035 0.000 2.746 107 G HA2 0.084 4.047 3.960 0.005 0.000 0.685 107 G HA3 0.084 4.047 3.960 0.005 0.000 0.685 107 G C -0.724 174.176 174.900 -0.001 0.000 1.350 107 G CA -0.397 44.455 45.100 -0.413 0.000 0.837 107 G HN 1.017 nan 8.290 nan 0.000 0.564 108 T N -0.970 113.582 114.554 -0.004 0.000 3.548 108 T HA 0.484 4.837 4.350 0.005 0.000 0.329 108 T C -0.440 174.327 174.700 0.112 0.000 0.960 108 T CA -0.508 61.651 62.100 0.098 0.000 1.041 108 T CB 1.588 70.529 68.868 0.122 0.000 1.065 108 T HN 1.587 nan 8.240 nan 0.000 0.459 109 L N 4.297 125.576 121.223 0.092 0.000 2.410 109 L HA 0.632 4.975 4.340 0.005 0.000 0.273 109 L C 0.083 177.011 176.870 0.097 0.000 1.144 109 L CA -0.089 54.822 54.840 0.118 0.000 0.863 109 L CB 0.599 42.714 42.059 0.093 0.000 1.140 109 L HN 0.708 nan 8.230 nan 0.000 0.463 110 V N 2.902 122.891 119.914 0.126 0.000 2.555 110 V HA 0.795 4.918 4.120 0.005 0.000 0.302 110 V C -0.435 175.732 176.094 0.122 0.000 1.038 110 V CA -0.033 62.293 62.300 0.044 0.000 0.887 110 V CB 1.933 33.681 31.823 -0.124 0.000 0.991 110 V HN 0.854 nan 8.190 nan 0.000 0.434 111 T N 4.985 119.609 114.554 0.116 0.000 2.890 111 T HA 0.478 4.831 4.350 0.005 0.000 0.295 111 T C -0.485 174.306 174.700 0.150 0.000 0.993 111 T CA -0.391 61.812 62.100 0.171 0.000 0.979 111 T CB 1.342 70.357 68.868 0.245 0.000 0.967 111 T HN 0.719 nan 8.240 nan 0.000 0.441 112 V N 3.537 123.520 119.914 0.115 0.000 2.322 112 V HA 0.585 4.708 4.120 0.005 0.000 0.258 112 V C 0.444 176.564 176.094 0.044 0.000 1.074 112 V CA -0.085 62.258 62.300 0.071 0.000 0.909 112 V CB 0.189 32.045 31.823 0.055 0.000 1.090 112 V HN 0.975 nan 8.190 nan 0.000 0.486 113 S N 3.812 119.535 115.700 0.037 0.000 2.794 113 S HA 0.833 5.306 4.470 0.005 0.000 0.299 113 S C 0.960 175.454 174.600 -0.176 0.000 1.179 113 S CA 0.266 58.393 58.200 -0.123 0.000 0.838 113 S CB 1.938 64.998 63.200 -0.234 0.000 1.206 113 S HN 0.613 nan 8.310 nan 0.000 0.523 114 A N 1.074 123.698 122.820 -0.326 0.000 1.832 114 A HA 0.484 4.807 4.320 0.005 0.000 0.214 114 A C 0.798 178.252 177.584 -0.216 0.000 1.242 114 A CA 0.936 52.828 52.037 -0.243 0.000 0.603 114 A CB -0.369 18.485 19.000 -0.243 0.000 0.902 114 A HN 0.739 nan 8.150 nan 0.000 0.455 115 K N -2.838 117.354 120.400 -0.347 0.000 2.736 115 K HA 0.241 4.564 4.320 0.005 0.000 0.290 115 K C -1.427 175.272 176.600 0.166 0.000 1.033 115 K CA -0.389 55.873 56.287 -0.041 0.000 0.852 115 K CB 1.075 33.575 32.500 0.001 0.000 1.494 115 K HN 0.245 nan 8.250 nan 0.000 0.378 116 T N 1.782 116.552 114.554 0.360 0.000 2.934 116 T HA 0.187 4.540 4.350 0.005 0.000 0.306 116 T C -0.525 174.353 174.700 0.297 0.000 1.042 116 T CA 0.663 63.013 62.100 0.417 0.000 1.145 116 T CB 0.292 69.320 68.868 0.267 0.000 0.982 116 T HN 0.421 nan 8.240 nan 0.000 0.544 117 T N 5.731 120.505 114.554 0.367 0.000 3.193 117 T HA 0.406 4.758 4.350 0.005 0.000 0.332 117 T C -2.810 172.072 174.700 0.304 0.000 1.208 117 T CA -1.004 61.256 62.100 0.266 0.000 1.080 117 T CB 2.098 71.084 68.868 0.196 0.000 1.180 117 T HN 0.279 nan 8.240 nan 0.000 0.469 118 P HA 0.326 nan 4.420 nan 0.000 0.275 118 P C -2.698 174.686 177.300 0.142 0.000 1.227 118 P CA -1.627 61.640 63.100 0.277 0.000 0.781 118 P CB -0.272 31.537 31.700 0.182 0.000 0.906 119 P HA 0.116 nan 4.420 nan 0.000 0.275 119 P C -0.570 176.717 177.300 -0.022 0.000 1.228 119 P CA -0.036 63.085 63.100 0.036 0.000 0.786 119 P CB 0.544 32.204 31.700 -0.068 0.000 0.927 120 S N 1.348 117.025 115.700 -0.039 0.000 2.422 120 S HA 0.342 4.815 4.470 0.005 0.000 0.308 120 S C 0.143 174.522 174.600 -0.368 0.000 1.097 120 S CA -0.599 57.480 58.200 -0.203 0.000 1.099 120 S CB 0.520 63.638 63.200 -0.138 0.000 0.976 120 S HN 0.186 nan 8.310 nan 0.000 0.471 121 V N 4.350 123.976 119.914 -0.482 0.000 2.539 121 V HA 0.498 4.621 4.120 0.005 0.000 0.292 121 V C -1.147 174.549 176.094 -0.662 0.000 1.045 121 V CA -0.580 61.482 62.300 -0.396 0.000 0.945 121 V CB 0.668 32.355 31.823 -0.227 0.000 0.993 121 V HN 0.765 nan 8.190 nan 0.000 0.464 122 Y N 4.022 124.335 120.300 0.021 0.000 2.386 122 Y HA 0.520 5.072 4.550 0.004 0.000 0.334 122 Y C -2.570 173.354 175.900 0.041 0.000 1.002 122 Y CA -2.974 55.144 58.100 0.031 0.000 1.068 122 Y CB 2.260 40.742 38.460 0.038 0.000 1.203 122 Y HN 0.440 nan 8.280 nan 0.000 0.443 123 P HA 0.345 nan 4.420 nan 0.000 0.287 123 P C -0.982 176.413 177.300 0.158 0.000 1.281 123 P CA -0.268 62.916 63.100 0.140 0.000 0.781 123 P CB 1.070 32.831 31.700 0.102 0.000 0.903 124 L N 2.910 124.239 121.223 0.176 0.000 2.294 124 L HA 0.715 5.058 4.340 0.005 0.000 0.283 124 L C 0.344 177.294 176.870 0.134 0.000 1.015 124 L CA -0.525 54.402 54.840 0.145 0.000 0.831 124 L CB 1.335 43.481 42.059 0.146 0.000 1.217 124 L HN 0.353 nan 8.230 nan 0.000 0.420 125 A N 5.052 127.931 122.820 0.098 0.000 2.365 125 A HA 0.888 5.210 4.320 0.005 0.000 0.318 125 A C -2.469 175.149 177.584 0.056 0.000 1.091 125 A CA -1.500 50.585 52.037 0.079 0.000 0.763 125 A CB 0.841 19.886 19.000 0.074 0.000 1.248 125 A HN 0.469 nan 8.150 nan 0.000 0.442 126 P HA 0.102 nan 4.420 nan 0.000 0.264 126 P C 0.390 177.706 177.300 0.027 0.000 1.183 126 P CA 0.352 63.471 63.100 0.032 0.000 0.763 126 P CB 0.510 32.226 31.700 0.027 0.000 0.807 127 G N 1.837 110.650 108.800 0.021 0.000 2.508 127 G HA2 0.159 4.122 3.960 0.005 0.000 0.301 127 G HA3 0.159 4.122 3.960 0.005 0.000 0.301 127 G C 0.526 175.435 174.900 0.015 0.000 0.965 127 G CA -0.168 44.942 45.100 0.017 0.000 1.339 127 G HN 0.667 nan 8.290 nan 0.000 0.455 128 S N 0.031 115.741 115.700 0.016 0.000 3.378 128 S HA -0.125 4.347 4.470 0.005 0.000 0.365 128 S C 1.221 175.828 174.600 0.012 0.000 0.951 128 S CA 0.345 58.553 58.200 0.014 0.000 1.274 128 S CB -1.374 61.833 63.200 0.012 0.000 0.915 128 S HN 1.655 nan 8.310 nan 0.000 0.513 129 A N 1.548 124.377 122.820 0.014 0.000 2.327 129 A HA 0.816 5.139 4.320 0.005 0.000 0.255 129 A C 0.814 178.405 177.584 0.010 0.000 1.099 129 A CA 0.247 52.291 52.037 0.012 0.000 0.801 129 A CB 0.363 19.372 19.000 0.014 0.000 1.062 129 A HN 1.549 nan 8.150 nan 0.000 0.496 130 A N -0.499 122.326 122.820 0.009 0.000 2.452 130 A HA 0.750 5.073 4.320 0.005 0.000 0.285 130 A C -0.582 177.006 177.584 0.006 0.000 1.209 130 A CA -0.299 51.743 52.037 0.007 0.000 0.940 130 A CB 0.775 19.779 19.000 0.006 0.000 1.440 130 A HN 1.135 nan 8.150 nan 0.000 0.480 131 Q N -0.283 119.520 119.800 0.005 0.000 3.258 131 Q HA 0.228 4.571 4.340 0.005 0.000 0.214 131 Q C -0.671 175.330 176.000 0.003 0.000 0.873 131 Q CA -0.132 55.673 55.803 0.003 0.000 0.752 131 Q CB -0.163 28.576 28.738 0.003 0.000 1.396 131 Q HN 0.585 nan 8.270 nan 0.000 0.463 132 T N 0.642 115.198 114.554 0.003 0.000 2.674 132 T HA -0.069 4.283 4.350 0.005 0.000 0.265 132 T C 1.147 175.848 174.700 0.002 0.000 1.039 132 T CA 1.456 63.558 62.100 0.003 0.000 1.150 132 T CB 0.007 68.877 68.868 0.004 0.000 0.864 132 T HN 0.512 nan 8.240 nan 0.000 0.427 133 N N 0.744 119.445 118.700 0.002 0.000 2.276 133 N HA 0.083 4.826 4.740 0.005 0.000 0.212 133 N C 0.383 175.892 175.510 -0.001 0.000 1.127 133 N CA 0.153 53.203 53.050 0.000 0.000 0.834 133 N CB 0.282 38.770 38.487 0.001 0.000 1.014 133 N HN 0.281 nan 8.380 nan 0.000 0.491 134 S N 0.216 115.915 115.700 -0.001 0.000 3.587 134 S HA -0.235 4.238 4.470 0.005 0.000 0.337 134 S C -0.188 174.410 174.600 -0.005 0.000 1.119 134 S CA 0.676 58.875 58.200 -0.002 0.000 0.976 134 S CB -1.030 62.169 63.200 -0.001 0.000 0.922 134 S HN 0.380 nan 8.310 nan 0.000 0.503 135 M N 1.330 120.926 119.600 -0.006 0.000 2.259 135 M HA 0.709 5.192 4.480 0.005 0.000 0.304 135 M C -0.826 175.469 176.300 -0.009 0.000 1.019 135 M CA -0.388 54.905 55.300 -0.010 0.000 0.922 135 M CB 2.075 34.669 32.600 -0.010 0.000 1.600 135 M HN 0.219 nan 8.290 nan 0.000 0.433 136 V N 3.659 123.564 119.914 -0.015 0.000 2.680 136 V HA 0.782 4.905 4.120 0.005 0.000 0.309 136 V C -0.993 175.083 176.094 -0.029 0.000 1.052 136 V CA -0.195 62.097 62.300 -0.012 0.000 0.908 136 V CB 2.518 34.338 31.823 -0.004 0.000 1.001 136 V HN 0.871 nan 8.190 nan 0.000 0.431 137 T N 7.957 122.499 114.554 -0.020 0.000 2.770 137 T HA 0.676 5.028 4.350 0.005 0.000 0.283 137 T C -0.568 174.121 174.700 -0.018 0.000 0.988 137 T CA -0.212 61.867 62.100 -0.036 0.000 0.957 137 T CB 0.890 69.757 68.868 -0.002 0.000 0.930 137 T HN 0.508 nan 8.240 nan 0.000 0.443 138 L N 1.853 123.038 121.223 -0.064 0.000 2.319 138 L HA 0.966 5.308 4.340 0.005 0.000 0.267 138 L C 0.650 177.521 176.870 0.001 0.000 1.011 138 L CA -0.907 53.939 54.840 0.010 0.000 0.818 138 L CB 2.015 44.107 42.059 0.056 0.000 1.316 138 L HN 0.793 nan 8.230 nan 0.000 0.432 139 G N -0.703 108.244 108.800 0.245 0.000 2.866 139 G HA2 0.630 4.593 3.960 0.005 0.000 0.289 139 G HA3 0.630 4.593 3.960 0.005 0.000 0.289 139 G C -2.118 173.111 174.900 0.549 0.000 1.396 139 G CA -0.417 44.944 45.100 0.434 0.000 0.848 139 G HN 0.602 nan 8.290 nan 0.000 0.515 140 c N -0.268 118.597 118.600 0.441 0.000 2.551 140 c HA 0.585 5.158 4.570 0.005 0.000 0.332 140 c C -0.713 173.494 174.090 0.195 0.000 1.139 140 c CA -0.602 55.860 56.329 0.221 0.000 1.328 140 c CB 0.532 43.044 42.510 0.003 0.000 1.903 140 c HN 0.755 nan 8.230 nan 0.000 0.459 141 L N 5.977 127.306 121.223 0.177 0.000 2.264 141 L HA 0.560 4.903 4.340 0.005 0.000 0.287 141 L C -0.317 176.648 176.870 0.157 0.000 1.039 141 L CA 0.172 55.126 54.840 0.191 0.000 0.829 141 L CB 0.958 43.148 42.059 0.219 0.000 1.211 141 L HN 0.520 nan 8.230 nan 0.000 0.427 142 V N 5.849 125.842 119.914 0.133 0.000 2.313 142 V HA 0.235 4.357 4.120 0.005 0.000 0.252 142 V C 0.471 176.689 176.094 0.207 0.000 1.112 142 V CA -0.311 62.044 62.300 0.090 0.000 0.984 142 V CB -0.188 31.647 31.823 0.020 0.000 1.157 142 V HN 0.683 nan 8.190 nan 0.000 0.493 143 K N 3.047 123.566 120.400 0.198 0.000 2.156 143 K HA 0.592 4.915 4.320 0.005 0.000 0.250 143 K C 0.922 177.660 176.600 0.229 0.000 0.955 143 K CA 0.067 56.500 56.287 0.243 0.000 0.855 143 K CB 1.568 34.240 32.500 0.286 0.000 1.101 143 K HN 0.770 nan 8.250 nan 0.000 0.434 144 G N 2.989 111.910 108.800 0.202 0.000 2.366 144 G HA2 -0.281 3.682 3.960 0.005 0.000 0.299 144 G HA3 -0.281 3.682 3.960 0.005 0.000 0.299 144 G C -0.523 174.495 174.900 0.196 0.000 1.020 144 G CA 1.115 46.307 45.100 0.153 0.000 1.026 144 G HN 0.652 nan 8.290 nan 0.000 0.512 145 Y N -1.962 118.395 120.300 0.095 0.000 2.376 145 Y HA 0.833 5.387 4.550 0.006 0.000 0.325 145 Y C -0.434 175.600 175.900 0.223 0.000 1.199 145 Y CA -3.092 55.008 58.100 0.001 0.000 1.206 145 Y CB 1.359 39.671 38.460 -0.246 0.000 1.229 145 Y HN 0.225 nan 8.280 nan 0.000 0.480 146 F N 5.040 125.043 119.950 0.089 0.000 2.651 146 F HA 0.529 5.059 4.527 0.005 0.000 0.329 146 F C -2.878 173.120 175.800 0.331 0.000 1.186 146 F CA -2.144 55.972 58.000 0.193 0.000 1.046 146 F CB 2.219 41.307 39.000 0.148 0.000 1.296 146 F HN 0.464 nan 8.300 nan 0.000 0.497 147 P HA 0.295 nan 4.420 nan 0.000 0.310 147 P C -0.880 176.361 177.300 -0.098 0.000 1.309 147 P CA -0.314 62.519 63.100 -0.446 0.000 0.769 147 P CB 1.444 32.888 31.700 -0.427 0.000 1.327 148 E N -0.199 119.826 120.200 -0.292 0.000 2.342 148 E HA 0.306 4.659 4.350 0.005 0.000 0.257 148 E C -1.717 174.867 176.600 -0.027 0.000 1.150 148 E CA -1.090 55.231 56.400 -0.131 0.000 0.926 148 E CB -0.237 29.261 29.700 -0.337 0.000 1.074 148 E HN 0.452 nan 8.360 nan 0.000 0.449 149 P HA 0.368 nan 4.420 nan 0.000 0.310 149 P C -0.905 176.364 177.300 -0.051 0.000 1.309 149 P CA -0.559 62.531 63.100 -0.017 0.000 0.769 149 P CB 0.953 32.636 31.700 -0.028 0.000 1.327 150 V N -1.503 118.335 119.914 -0.125 0.000 3.078 150 V HA 0.519 4.642 4.120 0.005 0.000 0.311 150 V C -0.880 175.143 176.094 -0.120 0.000 1.138 150 V CA -0.375 61.794 62.300 -0.219 0.000 1.007 150 V CB 2.492 33.993 31.823 -0.537 0.000 1.045 150 V HN 0.652 nan 8.190 nan 0.000 0.432 151 T N 3.199 117.684 114.554 -0.115 0.000 2.840 151 T HA 0.634 4.986 4.350 0.005 0.000 0.287 151 T C -1.017 173.629 174.700 -0.089 0.000 0.991 151 T CA -0.324 61.731 62.100 -0.076 0.000 0.964 151 T CB 1.376 70.208 68.868 -0.060 0.000 0.954 151 T HN 0.401 nan 8.240 nan 0.000 0.438 152 V N 4.224 124.100 119.914 -0.062 0.000 2.487 152 V HA 0.772 4.895 4.120 0.005 0.000 0.298 152 V C 0.001 176.071 176.094 -0.041 0.000 1.028 152 V CA -0.725 61.525 62.300 -0.084 0.000 0.860 152 V CB 1.946 33.743 31.823 -0.043 0.000 0.991 152 V HN 1.107 nan 8.190 nan 0.000 0.427 153 T N 0.350 114.834 114.554 -0.117 0.000 2.900 153 T HA 0.671 5.023 4.350 0.005 0.000 0.303 153 T C -1.486 173.105 174.700 -0.181 0.000 1.142 153 T CA -0.723 61.359 62.100 -0.029 0.000 1.007 153 T CB 1.735 70.597 68.868 -0.011 0.000 1.156 153 T HN 0.424 nan 8.240 nan 0.000 0.490 154 W N 1.194 122.483 121.300 -0.018 0.000 2.475 154 W HA 0.520 5.179 4.660 -0.002 0.000 0.317 154 W C 0.032 176.542 176.519 -0.014 0.000 1.046 154 W CA -0.440 56.897 57.345 -0.013 0.000 1.215 154 W CB 0.689 30.142 29.460 -0.013 0.000 1.335 154 W HN 0.775 nan 8.180 nan 0.000 0.471 155 N N 1.605 120.381 118.700 0.126 0.000 2.708 155 N HA -0.245 4.498 4.740 0.005 0.000 0.251 155 N C 0.225 175.766 175.510 0.051 0.000 1.017 155 N CA 1.570 54.666 53.050 0.078 0.000 0.742 155 N CB -1.762 36.789 38.487 0.106 0.000 0.943 155 N HN 0.541 nan 8.380 nan 0.000 0.539 156 S N -3.075 112.640 115.700 0.024 0.000 3.229 156 S HA -0.034 4.439 4.470 0.005 0.000 0.319 156 S C 1.575 176.188 174.600 0.022 0.000 0.897 156 S CA 1.526 59.730 58.200 0.008 0.000 1.333 156 S CB -1.488 61.704 63.200 -0.013 0.000 0.914 156 S HN 1.633 nan 8.310 nan 0.000 0.498 157 G N 0.731 109.557 108.800 0.044 0.000 2.792 157 G HA2 -0.306 3.657 3.960 0.005 0.000 0.201 157 G HA3 -0.306 3.657 3.960 0.005 0.000 0.201 157 G C 1.076 176.001 174.900 0.042 0.000 1.322 157 G CA 0.364 45.486 45.100 0.036 0.000 0.910 157 G HN 1.105 nan 8.290 nan 0.000 0.535 158 S N 0.730 116.455 115.700 0.042 0.000 2.393 158 S HA -0.130 4.343 4.470 0.005 0.000 0.235 158 S C 1.204 175.828 174.600 0.040 0.000 1.061 158 S CA 1.581 59.804 58.200 0.037 0.000 1.129 158 S CB -0.372 62.852 63.200 0.040 0.000 1.011 158 S HN 0.528 nan 8.310 nan 0.000 0.436 159 L N 1.671 122.940 121.223 0.076 0.000 2.260 159 L HA 0.261 4.604 4.340 0.005 0.000 0.289 159 L C 0.983 177.879 176.870 0.044 0.000 1.057 159 L CA -0.398 54.470 54.840 0.047 0.000 0.811 159 L CB 1.280 43.375 42.059 0.060 0.000 1.184 159 L HN 0.301 nan 8.230 nan 0.000 0.429 160 S N -0.299 115.396 115.700 -0.008 0.000 3.148 160 S HA 0.135 4.608 4.470 0.005 0.000 0.246 160 S C 0.633 175.189 174.600 -0.073 0.000 1.041 160 S CA -0.171 58.016 58.200 -0.022 0.000 0.813 160 S CB 0.220 63.412 63.200 -0.012 0.000 0.813 160 S HN 0.515 nan 8.310 nan 0.000 0.546 161 S N 0.801 116.452 115.700 -0.082 0.000 2.584 161 S HA 0.679 5.152 4.470 0.005 0.000 0.273 161 S C 1.196 175.691 174.600 -0.175 0.000 1.311 161 S CA -0.070 58.061 58.200 -0.114 0.000 1.034 161 S CB 0.774 63.926 63.200 -0.079 0.000 0.939 161 S HN 1.585 nan 8.310 nan 0.000 0.513 162 G N 0.357 109.008 108.800 -0.248 0.000 2.308 162 G HA2 -0.258 3.705 3.960 0.005 0.000 0.221 162 G HA3 -0.258 3.705 3.960 0.005 0.000 0.221 162 G C 0.058 174.636 174.900 -0.537 0.000 1.032 162 G CA -0.179 44.728 45.100 -0.321 0.000 0.623 162 G HN 0.981 nan 8.290 nan 0.000 0.506 163 V N 3.265 122.895 119.914 -0.474 0.000 2.585 163 V HA 0.427 4.550 4.120 0.005 0.000 0.296 163 V C 0.174 175.928 176.094 -0.566 0.000 1.035 163 V CA 0.202 62.236 62.300 -0.443 0.000 1.084 163 V CB 0.966 32.653 31.823 -0.228 0.000 0.953 163 V HN 0.435 nan 8.190 nan 0.000 0.483 164 H N 2.315 121.274 119.070 -0.185 0.000 3.092 164 H HA 0.315 4.876 4.556 0.007 0.000 0.308 164 H C -0.319 174.733 175.328 -0.460 0.000 1.047 164 H CA -0.478 55.352 56.048 -0.362 0.000 1.466 164 H CB 1.555 31.035 29.762 -0.469 0.000 1.597 164 H HN 0.560 nan 8.280 nan 0.000 0.512 165 T N 4.385 118.801 114.554 -0.230 0.000 2.767 165 T HA 0.378 4.731 4.350 0.005 0.000 0.288 165 T C 0.264 174.819 174.700 -0.241 0.000 0.963 165 T CA -0.371 61.679 62.100 -0.084 0.000 1.019 165 T CB 0.306 69.206 68.868 0.053 0.000 0.923 165 T HN 0.140 nan 8.240 nan 0.000 0.468 166 F N 3.809 123.836 119.950 0.127 0.000 2.432 166 F HA 0.472 5.001 4.527 0.004 0.000 0.329 166 F C -1.579 174.285 175.800 0.107 0.000 1.076 166 F CA -2.677 55.385 58.000 0.104 0.000 1.018 166 F CB 0.249 39.306 39.000 0.095 0.000 1.201 166 F HN 0.332 nan 8.300 nan 0.000 0.489 167 P HA 0.167 nan 4.420 nan 0.000 0.269 167 P C -0.718 176.716 177.300 0.223 0.000 1.215 167 P CA -0.298 62.921 63.100 0.199 0.000 0.780 167 P CB 0.578 32.374 31.700 0.161 0.000 0.898 168 A N 1.975 124.925 122.820 0.217 0.000 2.327 168 A HA 0.433 4.756 4.320 0.005 0.000 0.255 168 A C -0.295 177.428 177.584 0.231 0.000 1.099 168 A CA -0.252 51.941 52.037 0.260 0.000 0.801 168 A CB 0.238 19.409 19.000 0.285 0.000 1.062 168 A HN 0.395 nan 8.150 nan 0.000 0.496 169 V N 1.356 121.397 119.914 0.211 0.000 2.567 169 V HA 0.282 4.405 4.120 0.005 0.000 0.298 169 V C -0.593 175.517 176.094 0.028 0.000 1.047 169 V CA -0.296 62.073 62.300 0.116 0.000 0.880 169 V CB 1.518 33.392 31.823 0.085 0.000 1.009 169 V HN 0.785 nan 8.190 nan 0.000 0.429 170 L N 4.216 125.382 121.223 -0.095 0.000 2.290 170 L HA 0.479 4.821 4.340 0.005 0.000 0.284 170 L C 0.878 177.631 176.870 -0.196 0.000 1.078 170 L CA 0.407 55.035 54.840 -0.354 0.000 0.815 170 L CB 1.220 42.994 42.059 -0.475 0.000 1.162 170 L HN 0.811 nan 8.230 nan 0.000 0.435 171 E N 1.393 121.490 120.200 -0.173 0.000 3.100 171 E HA 0.024 4.377 4.350 0.005 0.000 0.191 171 E C 0.036 176.571 176.600 -0.108 0.000 1.097 171 E CA 0.083 56.422 56.400 -0.102 0.000 1.339 171 E CB 1.016 30.680 29.700 -0.060 0.000 1.330 171 E HN 0.465 nan 8.360 nan 0.000 0.511 172 S N 1.493 117.126 115.700 -0.112 0.000 2.497 172 S HA 0.163 4.636 4.470 0.005 0.000 0.176 172 S C -0.864 173.640 174.600 -0.160 0.000 1.445 172 S CA -0.182 57.953 58.200 -0.109 0.000 1.092 172 S CB -0.351 62.804 63.200 -0.075 0.000 1.216 172 S HN 0.258 nan 8.310 nan 0.000 0.486 173 D N 1.081 121.354 120.400 -0.211 0.000 2.983 173 D HA -0.168 4.475 4.640 0.005 0.000 0.225 173 D C -0.474 175.572 176.300 -0.423 0.000 1.174 173 D CA 1.132 54.929 54.000 -0.338 0.000 0.831 173 D CB -1.353 39.240 40.800 -0.345 0.000 1.104 173 D HN 0.518 nan 8.370 nan 0.000 0.421 174 L N -0.692 120.362 121.223 -0.282 0.000 2.434 174 L HA 0.422 4.765 4.340 0.005 0.000 0.260 174 L C 0.043 176.758 176.870 -0.258 0.000 0.983 174 L CA -1.112 53.638 54.840 -0.150 0.000 0.820 174 L CB 1.505 43.525 42.059 -0.066 0.000 1.361 174 L HN -0.221 nan 8.230 nan 0.000 0.410 175 Y N 0.013 120.178 120.300 -0.225 0.000 2.289 175 Y HA 0.483 5.036 4.550 0.005 0.000 0.332 175 Y C 0.459 176.227 175.900 -0.220 0.000 1.324 175 Y CA -0.102 57.759 58.100 -0.398 0.000 1.478 175 Y CB 1.263 39.070 38.460 -1.089 0.000 1.378 175 Y HN 0.347 nan 8.280 nan 0.000 0.558 176 T N 2.604 117.212 114.554 0.091 0.000 3.143 176 T HA 0.453 4.806 4.350 0.005 0.000 0.312 176 T C -1.391 173.461 174.700 0.252 0.000 0.986 176 T CA -0.588 61.616 62.100 0.175 0.000 1.024 176 T CB 0.662 69.594 68.868 0.106 0.000 1.030 176 T HN 0.485 nan 8.240 nan 0.000 0.448 177 L N 2.141 123.563 121.223 0.331 0.000 2.301 177 L HA 0.954 5.297 4.340 0.005 0.000 0.264 177 L C -0.661 176.356 176.870 0.244 0.000 1.016 177 L CA -0.408 54.618 54.840 0.311 0.000 0.821 177 L CB 2.170 44.458 42.059 0.382 0.000 1.346 177 L HN 0.655 nan 8.230 nan 0.000 0.429 178 S N 0.878 116.740 115.700 0.270 0.000 2.556 178 S HA 0.767 5.239 4.470 0.005 0.000 0.271 178 S C -1.516 173.357 174.600 0.455 0.000 1.135 178 S CA -0.322 58.051 58.200 0.288 0.000 0.858 178 S CB 1.828 65.127 63.200 0.165 0.000 1.114 178 S HN 0.800 nan 8.310 nan 0.000 0.468 179 S N 1.306 117.281 115.700 0.457 0.000 2.596 179 S HA 0.906 5.379 4.470 0.005 0.000 0.270 179 S C -1.535 173.392 174.600 0.544 0.000 1.155 179 S CA -0.152 58.366 58.200 0.531 0.000 0.827 179 S CB 1.441 64.937 63.200 0.494 0.000 1.130 179 S HN 1.323 nan 8.310 nan 0.000 0.467 180 S N 0.701 116.605 115.700 0.340 0.000 2.615 180 S HA 0.847 5.320 4.470 0.005 0.000 0.269 180 S C -1.442 172.851 174.600 -0.511 0.000 1.161 180 S CA -0.741 57.438 58.200 -0.035 0.000 0.817 180 S CB 1.223 64.501 63.200 0.129 0.000 1.131 180 S HN 1.250 nan 8.310 nan 0.000 0.467 181 V N 0.319 119.796 119.914 -0.729 0.000 3.087 181 V HA 0.818 4.941 4.120 0.005 0.000 0.306 181 V C -1.587 174.281 176.094 -0.377 0.000 1.187 181 V CA -0.149 61.742 62.300 -0.681 0.000 0.999 181 V CB 2.459 33.664 31.823 -1.030 0.000 1.049 181 V HN 1.146 nan 8.190 nan 0.000 0.431 182 T N 4.294 118.689 114.554 -0.264 0.000 2.881 182 T HA 0.623 4.976 4.350 0.005 0.000 0.291 182 T C -0.761 173.864 174.700 -0.124 0.000 0.990 182 T CA -0.348 61.664 62.100 -0.146 0.000 0.976 182 T CB 1.336 70.159 68.868 -0.075 0.000 0.970 182 T HN 1.040 nan 8.240 nan 0.000 0.438 183 V N 1.514 121.371 119.914 -0.095 0.000 2.815 183 V HA 0.831 4.954 4.120 0.005 0.000 0.314 183 V C -2.947 173.124 176.094 -0.038 0.000 1.064 183 V CA -3.385 58.876 62.300 -0.064 0.000 0.952 183 V CB 1.438 33.228 31.823 -0.054 0.000 1.020 183 V HN 0.479 nan 8.190 nan 0.000 0.439 184 P HA 0.170 nan 4.420 nan 0.000 0.269 184 P C 0.851 178.144 177.300 -0.010 0.000 1.215 184 P CA 0.130 63.220 63.100 -0.016 0.000 0.780 184 P CB 0.666 32.358 31.700 -0.013 0.000 0.898 185 S N -0.157 115.540 115.700 -0.006 0.000 2.595 185 S HA -0.118 4.354 4.470 0.005 0.000 0.235 185 S C 1.757 176.358 174.600 0.002 0.000 0.974 185 S CA 0.923 59.122 58.200 -0.001 0.000 0.942 185 S CB -1.044 62.156 63.200 0.001 0.000 0.766 185 S HN 0.552 nan 8.310 nan 0.000 0.536 186 S N 3.482 119.182 115.700 0.000 0.000 2.325 186 S HA 0.084 4.557 4.470 0.005 0.000 0.213 186 S C -0.726 173.876 174.600 0.004 0.000 1.031 186 S CA 0.721 58.922 58.200 0.002 0.000 0.984 186 S CB -1.613 61.587 63.200 0.000 0.000 0.939 186 S HN 0.399 nan 8.310 nan 0.000 0.438 187 P HA -0.021 nan 4.420 nan 0.000 0.216 187 P C 0.634 177.943 177.300 0.015 0.000 1.153 187 P CA 1.130 64.235 63.100 0.009 0.000 0.858 187 P CB 0.060 31.763 31.700 0.005 0.000 0.789 188 R N -0.955 119.554 120.500 0.015 0.000 2.637 188 R HA 0.271 4.614 4.340 0.005 0.000 0.291 188 R C -2.081 174.231 176.300 0.020 0.000 0.963 188 R CA -2.381 53.733 56.100 0.024 0.000 0.901 188 R CB 0.614 30.931 30.300 0.029 0.000 1.160 188 R HN -0.066 nan 8.270 nan 0.000 0.457 189 P HA 0.105 nan 4.420 nan 0.000 0.249 189 P C 0.647 177.962 177.300 0.024 0.000 1.229 189 P CA 0.342 63.458 63.100 0.027 0.000 0.788 189 P CB 0.452 32.168 31.700 0.027 0.000 1.072 190 S N -0.228 115.484 115.700 0.019 0.000 2.377 190 S HA -0.197 4.275 4.470 0.005 0.000 0.224 190 S C 1.038 175.650 174.600 0.020 0.000 1.042 190 S CA 1.312 59.522 58.200 0.017 0.000 1.086 190 S CB -0.589 62.619 63.200 0.013 0.000 0.995 190 S HN 0.327 nan 8.310 nan 0.000 0.428 191 E N 0.751 120.964 120.200 0.022 0.000 2.232 191 E HA 0.368 4.721 4.350 0.005 0.000 0.264 191 E C -0.865 175.757 176.600 0.037 0.000 0.973 191 E CA -0.474 55.942 56.400 0.026 0.000 0.849 191 E CB 1.336 31.051 29.700 0.024 0.000 1.198 191 E HN 0.326 nan 8.360 nan 0.000 0.407 192 T N -0.705 113.873 114.554 0.041 0.000 2.929 192 T HA 0.492 4.845 4.350 0.005 0.000 0.284 192 T C -0.341 174.406 174.700 0.078 0.000 1.014 192 T CA -0.826 61.307 62.100 0.056 0.000 1.051 192 T CB 1.482 70.378 68.868 0.047 0.000 1.028 192 T HN 0.140 nan 8.240 nan 0.000 0.485 193 V N 1.862 121.844 119.914 0.113 0.000 2.409 193 V HA 0.555 4.677 4.120 0.005 0.000 0.291 193 V C 0.043 176.242 176.094 0.175 0.000 1.020 193 V CA -0.510 61.907 62.300 0.196 0.000 0.848 193 V CB 1.620 33.583 31.823 0.233 0.000 0.990 193 V HN 1.106 nan 8.190 nan 0.000 0.430 194 T N 4.068 118.695 114.554 0.121 0.000 2.863 194 T HA 0.438 4.791 4.350 0.005 0.000 0.285 194 T C -0.478 174.085 174.700 -0.228 0.000 1.009 194 T CA -0.366 61.714 62.100 -0.033 0.000 0.989 194 T CB 1.126 69.973 68.868 -0.035 0.000 1.004 194 T HN 0.936 nan 8.240 nan 0.000 0.455 195 c N 3.462 121.762 118.600 -0.501 0.000 2.281 195 c HA 0.692 5.265 4.570 0.005 0.000 0.323 195 c C -0.228 173.577 174.090 -0.475 0.000 1.270 195 c CA -1.300 54.481 56.329 -0.913 0.000 1.559 195 c CB -1.269 40.356 42.510 -1.474 0.000 2.239 195 c HN 0.882 nan 8.230 nan 0.000 0.488 196 N N 2.765 121.230 118.700 -0.393 0.000 2.500 196 N HA 0.440 5.183 4.740 0.005 0.000 0.236 196 N C -0.583 174.796 175.510 -0.218 0.000 1.022 196 N CA -0.331 52.580 53.050 -0.232 0.000 0.935 196 N CB 1.684 40.077 38.487 -0.157 0.000 1.147 196 N HN 0.772 nan 8.380 nan 0.000 0.512 197 V N 1.498 121.297 119.914 -0.192 0.000 2.417 197 V HA 0.867 4.990 4.120 0.005 0.000 0.291 197 V C -0.788 175.232 176.094 -0.124 0.000 1.024 197 V CA -0.575 61.625 62.300 -0.166 0.000 0.861 197 V CB 0.855 32.571 31.823 -0.178 0.000 0.985 197 V HN 0.678 nan 8.190 nan 0.000 0.436 198 A N 5.038 127.792 122.820 -0.110 0.000 2.359 198 A HA 0.551 4.873 4.320 0.005 0.000 0.303 198 A C -0.790 176.762 177.584 -0.052 0.000 1.066 198 A CA -0.543 51.449 52.037 -0.074 0.000 0.730 198 A CB 0.905 19.864 19.000 -0.068 0.000 1.211 198 A HN 1.151 nan 8.150 nan 0.000 0.439 199 H N 6.007 124.992 119.070 -0.142 0.000 2.628 199 H HA 0.256 4.815 4.556 0.004 0.000 0.250 199 H C -1.797 173.480 175.328 -0.085 0.000 1.442 199 H CA -2.173 53.788 56.048 -0.144 0.000 1.282 199 H CB 1.104 30.797 29.762 -0.114 0.000 1.487 199 H HN 0.477 nan 8.280 nan 0.000 0.544 200 P HA -0.246 nan 4.420 nan 0.000 0.214 200 P C 1.478 178.642 177.300 -0.227 0.000 1.163 200 P CA 1.745 64.768 63.100 -0.128 0.000 0.889 200 P CB 0.237 31.891 31.700 -0.077 0.000 0.790 201 A N 1.403 124.032 122.820 -0.318 0.000 1.870 201 A HA -0.271 4.052 4.320 0.005 0.000 0.219 201 A C 2.547 179.903 177.584 -0.380 0.000 1.224 201 A CA 3.645 55.480 52.037 -0.338 0.000 0.650 201 A CB -1.899 16.917 19.000 -0.307 0.000 0.836 201 A HN 0.443 nan 8.150 nan 0.000 0.454 202 S N -1.730 113.584 115.700 -0.643 0.000 2.500 202 S HA 0.024 4.497 4.470 0.005 0.000 0.239 202 S C 0.874 175.373 174.600 -0.168 0.000 0.989 202 S CA 1.162 59.168 58.200 -0.323 0.000 0.951 202 S CB -0.650 62.431 63.200 -0.198 0.000 0.759 202 S HN 1.189 nan 8.310 nan 0.000 0.523 203 S N 0.724 116.317 115.700 -0.177 0.000 3.783 203 S HA -0.123 4.349 4.470 0.005 0.000 0.360 203 S C -0.043 174.519 174.600 -0.063 0.000 1.006 203 S CA 0.770 58.911 58.200 -0.098 0.000 1.115 203 S CB -1.931 61.224 63.200 -0.075 0.000 0.893 203 S HN 0.793 nan 8.310 nan 0.000 0.475 204 T N 1.617 116.137 114.554 -0.055 0.000 2.794 204 T HA 0.594 4.946 4.350 0.005 0.000 0.280 204 T C -0.175 174.505 174.700 -0.033 0.000 0.987 204 T CA -0.336 61.752 62.100 -0.020 0.000 0.993 204 T CB 1.162 70.051 68.868 0.034 0.000 0.939 204 T HN 0.240 nan 8.240 nan 0.000 0.449 205 K N 2.010 122.387 120.400 -0.038 0.000 2.443 205 K HA 0.778 5.100 4.320 0.005 0.000 0.252 205 K C -1.616 174.950 176.600 -0.057 0.000 0.933 205 K CA -0.532 55.724 56.287 -0.052 0.000 0.792 205 K CB 2.000 34.471 32.500 -0.050 0.000 1.185 205 K HN 0.334 nan 8.250 nan 0.000 0.425 206 V N 2.456 122.325 119.914 -0.076 0.000 2.932 206 V HA 0.386 4.509 4.120 0.005 0.000 0.307 206 V C -1.710 174.318 176.094 -0.110 0.000 1.147 206 V CA -0.940 61.308 62.300 -0.087 0.000 0.951 206 V CB 2.520 34.286 31.823 -0.094 0.000 1.031 206 V HN 0.834 nan 8.190 nan 0.000 0.426 207 D N 3.484 123.824 120.400 -0.101 0.000 2.646 207 D HA 0.664 5.307 4.640 0.005 0.000 0.245 207 D C -0.915 175.321 176.300 -0.105 0.000 1.099 207 D CA -0.733 53.200 54.000 -0.112 0.000 0.849 207 D CB 1.937 42.685 40.800 -0.086 0.000 1.448 207 D HN 0.113 nan 8.370 nan 0.000 0.489 208 K N 1.632 121.955 120.400 -0.128 0.000 2.397 208 K HA 0.362 4.685 4.320 0.005 0.000 0.253 208 K C -0.943 175.616 176.600 -0.068 0.000 0.932 208 K CA -0.784 55.447 56.287 -0.093 0.000 0.795 208 K CB 2.019 34.461 32.500 -0.096 0.000 1.159 208 K HN 0.407 nan 8.250 nan 0.000 0.424 209 K N 3.369 123.754 120.400 -0.024 0.000 2.234 209 K HA 0.389 4.712 4.320 0.005 0.000 0.277 209 K C 0.061 176.683 176.600 0.036 0.000 1.038 209 K CA -0.795 55.496 56.287 0.006 0.000 0.888 209 K CB 0.940 33.447 32.500 0.012 0.000 1.091 209 K HN 0.300 nan 8.250 nan 0.000 0.467 210 I N 3.706 124.319 120.570 0.072 0.000 2.363 210 I HA -0.037 4.136 4.170 0.005 0.000 0.292 210 I C 0.024 176.189 176.117 0.081 0.000 1.075 210 I CA -0.252 61.109 61.300 0.102 0.000 1.333 210 I CB 0.833 38.940 38.000 0.180 0.000 1.415 210 I HN 0.367 nan 8.210 nan 0.000 0.502 211 V N 5.232 125.185 119.914 0.065 0.000 2.581 211 V HA 0.708 4.831 4.120 0.005 0.000 0.303 211 V C -2.276 173.848 176.094 0.050 0.000 1.041 211 V CA -2.223 60.107 62.300 0.051 0.000 0.907 211 V CB 0.908 32.755 31.823 0.041 0.000 0.994 211 V HN 0.506 nan 8.190 nan 0.000 0.442 212 P HA 0.161 nan 4.420 nan 0.000 0.270 212 P C -0.150 177.171 177.300 0.036 0.000 1.216 212 P CA -0.028 63.095 63.100 0.038 0.000 0.788 212 P CB 0.344 32.062 31.700 0.030 0.000 0.883 213 R N 0.000 120.520 120.500 0.033 0.000 2.786 213 R HA 0.000 4.343 4.340 0.005 0.000 0.208 213 R CA 0.000 56.118 56.100 0.030 0.000 0.921 213 R CB 0.000 30.318 30.300 0.029 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535