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 2fb4_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVQSGGG VVQPGRSLRL ScSSSGFIFS SYAMYWVRQA PGKGLEWVAI DATA SEQUENCE IWDDGSDQHY ADSVKGRFTI SRNDSKNTLF LQMDSLRPED TGVYFcARDG DATA SEQUENCE CSSGPDYWGQ GTPVTVSSAS TKGPSVFPLA PSSKSTSGGT AALGcLVKDY DATA SEQUENCE FPQPVTVSWN SGALTSGVHT FPAVLQSSGL YSLSSVVTVP SSSLGTQTYI DATA SEQUENCE cNVNHKPSNT KVDKRVEPKS C 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 0.000 176.538 176.600 -0.104 0.000 1.382 1 E CA 0.000 56.356 56.400 -0.074 0.000 0.976 1 E CB 0.000 29.681 29.700 -0.032 0.000 0.812 2 V N 3.352 123.098 119.914 -0.280 0.000 2.485 2 V HA 0.071 4.191 4.120 -0.000 0.000 0.287 2 V C 0.311 176.324 176.094 -0.135 0.000 1.022 2 V CA 0.233 62.376 62.300 -0.262 0.000 1.067 2 V CB 0.420 31.673 31.823 -0.949 0.000 0.967 2 V HN 0.478 nan 8.190 nan 0.000 0.479 3 Q N 5.446 125.261 119.800 0.026 0.000 2.337 3 Q HA 0.635 4.974 4.340 -0.000 0.000 0.266 3 Q C -1.044 175.017 176.000 0.101 0.000 1.023 3 Q CA -0.541 55.292 55.803 0.051 0.000 0.829 3 Q CB 2.900 31.660 28.738 0.036 0.000 1.306 3 Q HN 0.619 nan 8.270 nan 0.000 0.449 4 L N 1.936 123.220 121.223 0.102 0.000 2.349 4 L HA 0.569 4.909 4.340 -0.000 0.000 0.278 4 L C -0.649 176.277 176.870 0.093 0.000 0.996 4 L CA -0.993 53.908 54.840 0.101 0.000 0.825 4 L CB 1.922 44.046 42.059 0.108 0.000 1.243 4 L HN 0.219 nan 8.230 nan 0.000 0.412 5 V N 2.483 122.434 119.914 0.062 0.000 2.376 5 V HA 0.342 4.462 4.120 -0.000 0.000 0.287 5 V C -0.226 175.916 176.094 0.080 0.000 1.015 5 V CA -0.774 61.570 62.300 0.072 0.000 0.834 5 V CB 1.308 33.158 31.823 0.046 0.000 1.001 5 V HN 0.698 nan 8.190 nan 0.000 0.428 6 Q N 2.254 122.133 119.800 0.130 0.000 2.299 6 Q HA 0.709 5.048 4.340 -0.000 0.000 0.246 6 Q C 0.066 176.148 176.000 0.137 0.000 0.935 6 Q CA 0.255 56.170 55.803 0.187 0.000 0.887 6 Q CB 1.562 30.465 28.738 0.275 0.000 1.223 6 Q HN 0.837 nan 8.270 nan 0.000 0.439 7 S N -0.261 115.522 115.700 0.139 0.000 2.550 7 S HA 0.691 5.161 4.470 -0.000 0.000 0.270 7 S C -0.037 174.596 174.600 0.054 0.000 1.145 7 S CA 0.185 58.433 58.200 0.079 0.000 0.852 7 S CB 1.274 64.511 63.200 0.061 0.000 1.119 7 S HN 0.996 nan 8.310 nan 0.000 0.465 8 G N 1.475 110.284 108.800 0.015 0.000 2.255 8 G HA2 -0.041 3.918 3.960 -0.000 0.000 0.196 8 G HA3 -0.041 3.918 3.960 -0.000 0.000 0.196 8 G C 0.678 175.541 174.900 -0.062 0.000 0.998 8 G CA 0.099 45.186 45.100 -0.022 0.000 0.656 8 G HN 1.372 nan 8.290 nan 0.000 0.490 9 G N 0.204 108.972 108.800 -0.054 0.000 2.554 9 G HA2 0.643 4.603 3.960 -0.000 0.000 0.238 9 G HA3 0.643 4.603 3.960 -0.000 0.000 0.238 9 G C 0.531 175.396 174.900 -0.058 0.000 1.259 9 G CA 0.743 45.797 45.100 -0.077 0.000 0.843 9 G HN 1.486 nan 8.290 nan 0.000 0.582 10 G N -1.581 107.183 108.800 -0.061 0.000 2.619 10 G HA2 0.528 4.488 3.960 -0.000 0.000 0.305 10 G HA3 0.528 4.488 3.960 -0.000 0.000 0.305 10 G C -1.621 173.271 174.900 -0.013 0.000 1.330 10 G CA -0.452 44.626 45.100 -0.037 0.000 0.789 10 G HN 0.962 nan 8.290 nan 0.000 0.487 11 V N 0.933 120.848 119.914 0.003 0.000 2.370 11 V HA 0.664 4.784 4.120 -0.000 0.000 0.283 11 V C 0.361 176.499 176.094 0.074 0.000 1.023 11 V CA -0.496 61.836 62.300 0.053 0.000 0.857 11 V CB 0.551 32.397 31.823 0.037 0.000 0.985 11 V HN 1.180 nan 8.190 nan 0.000 0.443 12 V N 2.478 122.448 119.914 0.092 0.000 3.102 12 V HA 0.685 4.805 4.120 -0.000 0.000 0.312 12 V C -0.715 175.433 176.094 0.090 0.000 1.135 12 V CA -0.867 61.475 62.300 0.070 0.000 1.022 12 V CB 2.136 33.971 31.823 0.020 0.000 1.056 12 V HN 0.786 nan 8.190 nan 0.000 0.436 13 Q N 1.406 121.242 119.800 0.060 0.000 2.205 13 Q HA 0.521 4.861 4.340 -0.000 0.000 0.249 13 Q C -2.613 173.402 176.000 0.025 0.000 0.948 13 Q CA -2.034 53.792 55.803 0.039 0.000 0.895 13 Q CB 1.500 30.252 28.738 0.023 0.000 1.249 13 Q HN 0.614 nan 8.270 nan 0.000 0.458 14 P HA -0.013 nan 4.420 nan 0.000 0.268 14 P C 0.450 177.756 177.300 0.011 0.000 1.204 14 P CA 0.804 63.914 63.100 0.017 0.000 0.768 14 P CB 0.465 32.172 31.700 0.010 0.000 0.842 15 G N 1.861 110.669 108.800 0.014 0.000 2.217 15 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.246 15 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.246 15 G C 0.442 175.343 174.900 0.002 0.000 0.990 15 G CA -0.160 44.945 45.100 0.008 0.000 0.627 15 G HN 0.559 nan 8.290 nan 0.000 0.522 16 R N 0.276 120.776 120.500 0.000 0.000 2.527 16 R HA 0.773 5.113 4.340 -0.000 0.000 0.243 16 R C 0.294 176.576 176.300 -0.031 0.000 1.206 16 R CA 0.129 56.221 56.100 -0.013 0.000 1.134 16 R CB 0.729 31.024 30.300 -0.009 0.000 1.347 16 R HN 0.189 nan 8.270 nan 0.000 0.580 17 S N -0.347 115.322 115.700 -0.051 0.000 2.607 17 S HA 0.663 5.133 4.470 -0.000 0.000 0.303 17 S C -1.023 173.507 174.600 -0.116 0.000 1.086 17 S CA -0.711 57.435 58.200 -0.090 0.000 0.995 17 S CB 1.135 64.281 63.200 -0.090 0.000 1.084 17 S HN 0.259 nan 8.310 nan 0.000 0.507 18 L N 1.108 122.222 121.223 -0.182 0.000 2.409 18 L HA 0.669 5.009 4.340 -0.000 0.000 0.255 18 L C -0.581 176.148 176.870 -0.236 0.000 1.027 18 L CA -0.841 53.880 54.840 -0.199 0.000 0.834 18 L CB 2.229 44.145 42.059 -0.238 0.000 1.426 18 L HN 0.516 nan 8.230 nan 0.000 0.411 19 R N 1.384 121.770 120.500 -0.189 0.000 2.502 19 R HA 0.669 5.009 4.340 -0.000 0.000 0.300 19 R C -1.846 174.372 176.300 -0.137 0.000 0.984 19 R CA -0.521 55.479 56.100 -0.168 0.000 0.882 19 R CB 1.309 31.563 30.300 -0.078 0.000 1.180 19 R HN 0.549 nan 8.270 nan 0.000 0.444 20 L N 3.037 124.129 121.223 -0.218 0.000 2.343 20 L HA 0.552 4.892 4.340 -0.000 0.000 0.275 20 L C -0.047 176.888 176.870 0.108 0.000 1.056 20 L CA -0.801 53.946 54.840 -0.154 0.000 0.804 20 L CB 1.879 43.639 42.059 -0.498 0.000 1.203 20 L HN 0.782 nan 8.230 nan 0.000 0.440 21 S N 0.374 116.191 115.700 0.196 0.000 2.548 21 S HA 0.546 5.015 4.470 -0.000 0.000 0.286 21 S C -0.941 173.778 174.600 0.199 0.000 1.098 21 S CA -0.833 57.467 58.200 0.167 0.000 0.930 21 S CB 1.902 65.138 63.200 0.061 0.000 1.070 21 S HN 0.712 nan 8.310 nan 0.000 0.480 22 c N 2.687 121.318 118.600 0.052 0.000 2.455 22 c HA 0.757 5.326 4.570 -0.000 0.000 0.321 22 c C 0.113 174.115 174.090 -0.148 0.000 1.102 22 c CA -0.218 56.096 56.329 -0.026 0.000 1.413 22 c CB -0.183 42.223 42.510 -0.174 0.000 1.952 22 c HN 0.967 nan 8.230 nan 0.000 0.428 23 S N 3.860 119.490 115.700 -0.117 0.000 2.525 23 S HA 0.779 5.249 4.470 -0.000 0.000 0.278 23 S C 0.153 174.665 174.600 -0.146 0.000 1.234 23 S CA -0.025 58.067 58.200 -0.180 0.000 1.058 23 S CB 0.782 63.909 63.200 -0.121 0.000 0.983 23 S HN 1.227 nan 8.310 nan 0.000 0.495 24 S N 2.801 118.352 115.700 -0.247 0.000 2.638 24 S HA 0.920 5.390 4.470 -0.000 0.000 0.302 24 S C -0.720 173.755 174.600 -0.208 0.000 1.096 24 S CA -0.497 57.610 58.200 -0.156 0.000 0.953 24 S CB 1.641 64.780 63.200 -0.102 0.000 1.107 24 S HN 1.163 nan 8.310 nan 0.000 0.503 25 S N -1.064 114.563 115.700 -0.121 0.000 2.587 25 S HA 0.750 5.220 4.470 -0.000 0.000 0.269 25 S C 0.417 175.014 174.600 -0.006 0.000 1.154 25 S CA -0.293 57.837 58.200 -0.116 0.000 0.824 25 S CB 0.653 63.813 63.200 -0.067 0.000 1.118 25 S HN 2.609 nan 8.310 nan 0.000 0.462 26 G N 0.212 109.007 108.800 -0.009 0.000 2.141 26 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.242 26 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.242 26 G C -0.205 174.813 174.900 0.196 0.000 0.982 26 G CA 0.521 45.663 45.100 0.071 0.000 0.662 26 G HN 2.114 nan 8.290 nan 0.000 0.527 27 F N -2.523 117.410 119.950 -0.029 0.000 2.744 27 F HA 0.671 5.198 4.527 -0.000 0.000 0.311 27 F C -0.487 175.383 175.800 0.117 0.000 1.144 27 F CA -2.021 55.989 58.000 0.016 0.000 0.938 27 F CB 0.618 39.561 39.000 -0.095 0.000 1.292 27 F HN -0.032 nan 8.300 nan 0.000 0.444 28 I N 4.029 124.750 120.570 0.252 0.000 2.349 28 I HA 0.063 4.233 4.170 -0.000 0.000 0.302 28 I C 0.849 177.118 176.117 0.253 0.000 1.180 28 I CA -0.044 61.361 61.300 0.175 0.000 1.405 28 I CB -0.055 38.049 38.000 0.172 0.000 1.474 28 I HN 0.733 nan 8.210 nan 0.000 0.632 29 F N 4.745 124.580 119.950 -0.193 0.000 2.087 29 F HA -0.335 4.192 4.527 -0.000 0.000 0.299 29 F C 2.636 178.520 175.800 0.140 0.000 1.100 29 F CA 2.191 60.082 58.000 -0.182 0.000 1.226 29 F CB -0.032 38.772 39.000 -0.326 0.000 0.983 29 F HN 0.526 nan 8.300 nan 0.000 0.479 30 S N -1.562 114.190 115.700 0.087 0.000 2.595 30 S HA -0.089 4.381 4.470 -0.000 0.000 0.235 30 S C 1.771 176.343 174.600 -0.046 0.000 0.974 30 S CA 0.949 59.145 58.200 -0.007 0.000 0.942 30 S CB -0.574 62.669 63.200 0.072 0.000 0.766 30 S HN 0.344 nan 8.310 nan 0.000 0.536 31 S N -0.090 115.596 115.700 -0.024 0.000 2.503 31 S HA 0.311 4.781 4.470 -0.000 0.000 0.217 31 S C -0.383 173.990 174.600 -0.379 0.000 0.999 31 S CA -0.128 57.931 58.200 -0.234 0.000 0.914 31 S CB -0.057 62.900 63.200 -0.406 0.000 0.782 31 S HN 0.637 nan 8.310 nan 0.000 0.520 32 Y N 0.732 120.997 120.300 -0.058 0.000 2.509 32 Y HA 0.673 5.223 4.550 -0.000 0.000 0.341 32 Y C 0.247 176.083 175.900 -0.108 0.000 1.038 32 Y CA -1.548 56.517 58.100 -0.058 0.000 1.089 32 Y CB 0.849 39.305 38.460 -0.006 0.000 1.241 32 Y HN -0.012 nan 8.280 nan 0.000 0.468 33 A N 3.829 126.697 122.820 0.080 0.000 2.425 33 A HA 0.585 4.904 4.320 -0.000 0.000 0.249 33 A C -0.407 177.165 177.584 -0.022 0.000 1.084 33 A CA -0.260 51.802 52.037 0.042 0.000 0.781 33 A CB 0.083 19.125 19.000 0.070 0.000 1.019 33 A HN 0.625 nan 8.150 nan 0.000 0.490 34 M N 1.203 120.757 119.600 -0.077 0.000 2.528 34 M HA 0.441 4.921 4.480 -0.000 0.000 0.321 34 M C -1.239 174.976 176.300 -0.142 0.000 1.153 34 M CA -0.313 54.944 55.300 -0.072 0.000 0.951 34 M CB 1.402 33.973 32.600 -0.048 0.000 1.705 34 M HN 0.687 nan 8.290 nan 0.000 0.451 35 Y N -0.663 119.586 120.300 -0.084 0.000 2.567 35 Y HA 0.526 5.075 4.550 -0.000 0.000 0.333 35 Y C -0.892 174.924 175.900 -0.140 0.000 1.106 35 Y CA -0.361 57.749 58.100 0.017 0.000 1.157 35 Y CB 1.694 40.175 38.460 0.035 0.000 1.277 35 Y HN 0.597 nan 8.280 nan 0.000 0.490 36 W N 0.919 122.401 121.300 0.303 0.000 2.739 36 W HA 0.717 5.377 4.660 -0.000 0.000 0.331 36 W C -1.639 175.040 176.519 0.267 0.000 1.049 36 W CA -0.671 56.837 57.345 0.271 0.000 1.234 36 W CB 1.801 31.409 29.460 0.246 0.000 1.404 36 W HN 0.062 nan 8.180 nan 0.000 0.477 37 V N 4.009 124.275 119.914 0.588 0.000 2.789 37 V HA 0.623 4.743 4.120 -0.000 0.000 0.311 37 V C -0.246 176.086 176.094 0.397 0.000 1.073 37 V CA -1.308 61.291 62.300 0.498 0.000 0.921 37 V CB 1.914 34.116 31.823 0.632 0.000 1.009 37 V HN 0.606 nan 8.190 nan 0.000 0.426 38 R N 2.828 123.409 120.500 0.135 0.000 2.892 38 R HA 0.843 5.182 4.340 -0.000 0.000 0.265 38 R C -1.074 175.241 176.300 0.025 0.000 1.025 38 R CA -0.961 55.027 56.100 -0.188 0.000 0.982 38 R CB 2.320 32.093 30.300 -0.879 0.000 1.185 38 R HN 0.634 nan 8.270 nan 0.000 0.484 39 Q N 1.266 121.056 119.800 -0.017 0.000 2.350 39 Q HA 0.422 4.762 4.340 -0.000 0.000 0.255 39 Q C -1.548 174.478 176.000 0.043 0.000 0.951 39 Q CA -0.517 55.333 55.803 0.078 0.000 0.751 39 Q CB 2.175 31.042 28.738 0.215 0.000 1.296 39 Q HN 0.844 nan 8.270 nan 0.000 0.453 40 A N 4.875 127.721 122.820 0.043 0.000 2.401 40 A HA 0.520 4.840 4.320 -0.000 0.000 0.259 40 A C -2.278 175.347 177.584 0.069 0.000 1.103 40 A CA -1.147 50.926 52.037 0.059 0.000 0.789 40 A CB -0.072 18.963 19.000 0.057 0.000 1.035 40 A HN 0.538 nan 8.150 nan 0.000 0.491 41 P HA 0.181 nan 4.420 nan 0.000 0.260 41 P C 1.000 178.342 177.300 0.069 0.000 1.185 41 P CA 1.760 64.908 63.100 0.080 0.000 0.763 41 P CB 0.438 32.195 31.700 0.096 0.000 0.776 42 G N 2.330 111.167 108.800 0.063 0.000 2.176 42 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.253 42 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.253 42 G C 0.183 175.110 174.900 0.045 0.000 0.979 42 G CA 0.077 45.208 45.100 0.052 0.000 0.641 42 G HN 0.552 nan 8.290 nan 0.000 0.530 43 K N -0.088 120.342 120.400 0.050 0.000 2.303 43 K HA 0.641 4.961 4.320 -0.000 0.000 0.233 43 K C 0.955 177.583 176.600 0.046 0.000 1.046 43 K CA -0.465 55.849 56.287 0.045 0.000 0.895 43 K CB 1.263 33.792 32.500 0.047 0.000 1.220 43 K HN 0.231 nan 8.250 nan 0.000 0.470 44 G N 0.284 109.111 108.800 0.044 0.000 2.588 44 G HA2 0.322 4.282 3.960 -0.000 0.000 0.281 44 G HA3 0.322 4.282 3.960 -0.000 0.000 0.281 44 G C -0.282 174.657 174.900 0.064 0.000 1.236 44 G CA -0.818 44.307 45.100 0.042 0.000 0.969 44 G HN 0.347 nan 8.290 nan 0.000 0.504 45 L N 0.177 121.438 121.223 0.063 0.000 2.455 45 L HA 0.215 4.555 4.340 -0.000 0.000 0.272 45 L C 0.565 177.521 176.870 0.143 0.000 1.174 45 L CA 0.334 55.240 54.840 0.111 0.000 0.869 45 L CB 0.653 42.762 42.059 0.084 0.000 1.130 45 L HN 0.582 nan 8.230 nan 0.000 0.474 46 E N 3.872 124.177 120.200 0.174 0.000 2.220 46 E HA 0.096 4.446 4.350 -0.000 0.000 0.256 46 E C -1.212 175.552 176.600 0.272 0.000 0.881 46 E CA -0.854 55.661 56.400 0.191 0.000 0.766 46 E CB 0.950 30.717 29.700 0.112 0.000 1.187 46 E HN 0.480 nan 8.360 nan 0.000 0.419 47 W N 5.799 127.195 121.300 0.159 0.000 2.223 47 W HA 0.084 4.744 4.660 -0.000 0.000 0.334 47 W C -0.248 176.398 176.519 0.212 0.000 1.334 47 W CA 0.099 57.570 57.345 0.211 0.000 1.246 47 W CB 0.865 30.445 29.460 0.201 0.000 1.184 47 W HN 0.401 nan 8.180 nan 0.000 0.563 48 V N 4.746 124.403 119.914 -0.428 0.000 2.599 48 V HA 0.454 4.574 4.120 -0.000 0.000 0.237 48 V C 0.841 176.341 176.094 -0.989 0.000 1.081 48 V CA 1.067 63.095 62.300 -0.454 0.000 1.107 48 V CB -0.789 31.077 31.823 0.072 0.000 0.808 48 V HN 0.732 nan 8.190 nan 0.000 0.486 49 A N -0.759 121.521 122.820 -0.901 0.000 2.609 49 A HA 0.799 5.119 4.320 -0.000 0.000 0.291 49 A C -1.687 175.911 177.584 0.023 0.000 1.096 49 A CA -0.321 51.331 52.037 -0.640 0.000 0.684 49 A CB 1.904 20.740 19.000 -0.274 0.000 1.282 49 A HN 0.177 nan 8.150 nan 0.000 0.412 50 I N 0.663 121.313 120.570 0.133 0.000 2.686 50 I HA 0.701 4.870 4.170 -0.000 0.000 0.295 50 I C -1.571 174.470 176.117 -0.125 0.000 1.114 50 I CA -1.035 60.303 61.300 0.062 0.000 1.038 50 I CB 1.599 39.682 38.000 0.138 0.000 1.238 50 I HN 0.727 nan 8.210 nan 0.000 0.420 51 I N 6.491 127.014 120.570 -0.078 0.000 2.498 51 I HA 0.395 4.565 4.170 -0.000 0.000 0.290 51 I C -0.819 175.386 176.117 0.147 0.000 1.032 51 I CA -0.577 60.669 61.300 -0.089 0.000 1.073 51 I CB 1.364 39.352 38.000 -0.020 0.000 1.251 51 I HN 0.676 nan 8.210 nan 0.000 0.426 52 W N 5.752 127.028 121.300 -0.039 0.000 2.160 52 W HA -0.008 4.651 4.660 -0.000 0.000 0.352 52 W C 1.457 177.937 176.519 -0.065 0.000 1.288 52 W CA -0.709 56.608 57.345 -0.046 0.000 1.279 52 W CB 0.361 29.808 29.460 -0.021 0.000 1.181 52 W HN 0.647 nan 8.180 nan 0.000 0.593 53 D N 0.717 121.214 120.400 0.161 0.000 2.157 53 D HA -0.331 4.308 4.640 -0.000 0.000 0.191 53 D C 1.039 177.358 176.300 0.031 0.000 1.004 53 D CA 2.440 56.449 54.000 0.015 0.000 0.854 53 D CB -0.934 39.832 40.800 -0.057 0.000 0.936 53 D HN 0.536 nan 8.370 nan 0.000 0.446 54 D N -1.985 118.468 120.400 0.088 0.000 2.363 54 D HA 0.240 4.880 4.640 -0.000 0.000 0.214 54 D C 1.623 177.987 176.300 0.107 0.000 1.093 54 D CA 0.455 54.506 54.000 0.085 0.000 0.837 54 D CB -0.086 40.756 40.800 0.071 0.000 0.948 54 D HN 0.445 nan 8.370 nan 0.000 0.507 55 G N 0.628 109.505 108.800 0.128 0.000 2.155 55 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.257 55 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.257 55 G C 1.176 176.111 174.900 0.058 0.000 0.983 55 G CA 0.922 46.076 45.100 0.089 0.000 0.676 55 G HN 0.710 nan 8.290 nan 0.000 0.528 56 S N -1.548 114.222 115.700 0.117 0.000 2.481 56 S HA 0.275 4.745 4.470 -0.000 0.000 0.231 56 S C 0.603 175.206 174.600 0.004 0.000 0.996 56 S CA 1.303 59.563 58.200 0.099 0.000 0.942 56 S CB 0.512 63.809 63.200 0.161 0.000 0.768 56 S HN 0.576 nan 8.310 nan 0.000 0.520 57 D N 0.049 120.337 120.400 -0.187 0.000 2.623 57 D HA 0.328 4.968 4.640 -0.000 0.000 0.241 57 D C -1.788 173.988 176.300 -0.873 0.000 1.241 57 D CA -0.408 53.271 54.000 -0.535 0.000 0.788 57 D CB 1.782 42.270 40.800 -0.520 0.000 1.413 57 D HN 0.329 nan 8.370 nan 0.000 0.429 58 Q N 1.595 120.907 119.800 -0.813 0.000 2.340 58 Q HA 0.443 4.782 4.340 -0.000 0.000 0.276 58 Q C -1.209 174.278 176.000 -0.854 0.000 1.048 58 Q CA -0.835 54.534 55.803 -0.725 0.000 0.832 58 Q CB 2.600 31.099 28.738 -0.399 0.000 1.373 58 Q HN 0.492 nan 8.270 nan 0.000 0.409 59 H N 1.162 119.916 119.070 -0.526 0.000 2.768 59 H HA 0.521 5.077 4.556 -0.000 0.000 0.371 59 H C -1.198 173.911 175.328 -0.366 0.000 1.151 59 H CA -0.450 55.458 56.048 -0.233 0.000 1.165 59 H CB 1.755 31.544 29.762 0.046 0.000 1.722 59 H HN 0.607 nan 8.280 nan 0.000 0.543 60 Y N -0.344 120.062 120.300 0.177 0.000 2.524 60 Y HA 0.471 5.021 4.550 -0.000 0.000 0.344 60 Y C 0.395 176.258 175.900 -0.061 0.000 1.012 60 Y CA -1.034 57.003 58.100 -0.106 0.000 1.068 60 Y CB 1.526 39.943 38.460 -0.071 0.000 1.249 60 Y HN 0.703 nan 8.280 nan 0.000 0.468 61 A N 1.278 123.994 122.820 -0.173 0.000 2.462 61 A HA 0.067 4.387 4.320 -0.000 0.000 0.243 61 A C 0.841 178.473 177.584 0.079 0.000 1.076 61 A CA -0.229 51.841 52.037 0.055 0.000 0.773 61 A CB 0.040 19.011 19.000 -0.049 0.000 1.010 61 A HN 0.917 nan 8.150 nan 0.000 0.493 62 D N 1.523 121.992 120.400 0.114 0.000 2.149 62 D HA -0.197 4.443 4.640 -0.000 0.000 0.194 62 D C 2.308 178.600 176.300 -0.014 0.000 1.001 62 D CA 2.280 56.315 54.000 0.058 0.000 0.849 62 D CB -0.287 40.553 40.800 0.067 0.000 0.939 62 D HN 0.732 nan 8.370 nan 0.000 0.449 63 S N -0.747 114.931 115.700 -0.036 0.000 2.493 63 S HA -0.091 4.379 4.470 -0.000 0.000 0.243 63 S C 1.742 176.221 174.600 -0.203 0.000 0.991 63 S CA 0.659 58.803 58.200 -0.092 0.000 0.957 63 S CB 0.098 63.250 63.200 -0.080 0.000 0.756 63 S HN 0.130 nan 8.310 nan 0.000 0.521 64 V N 0.045 119.805 119.914 -0.256 0.000 3.485 64 V HA 0.315 4.434 4.120 -0.000 0.000 0.280 64 V C 0.623 176.506 176.094 -0.352 0.000 1.495 64 V CA -0.362 61.642 62.300 -0.493 0.000 1.018 64 V CB 0.216 31.618 31.823 -0.701 0.000 0.818 64 V HN 0.353 nan 8.190 nan 0.000 0.436 65 K N 0.851 121.119 120.400 -0.219 0.000 2.436 65 K HA 0.336 4.656 4.320 -0.000 0.000 0.282 65 K C 1.270 177.732 176.600 -0.231 0.000 1.044 65 K CA 1.220 57.359 56.287 -0.246 0.000 1.028 65 K CB 0.236 32.688 32.500 -0.081 0.000 0.919 65 K HN 0.380 nan 8.250 nan 0.000 0.474 66 G N 4.190 112.804 108.800 -0.309 0.000 2.284 66 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.230 66 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.230 66 G C 0.928 175.759 174.900 -0.114 0.000 1.021 66 G CA 0.286 45.276 45.100 -0.183 0.000 0.619 66 G HN 0.694 nan 8.290 nan 0.000 0.510 67 R N -0.822 119.632 120.500 -0.076 0.000 2.189 67 R HA 0.348 4.688 4.340 -0.000 0.000 0.203 67 R C 0.221 176.692 176.300 0.285 0.000 1.012 67 R CA 0.478 56.630 56.100 0.086 0.000 1.015 67 R CB 0.191 30.562 30.300 0.119 0.000 0.938 67 R HN 0.295 nan 8.270 nan 0.000 0.472 68 F N 0.932 120.760 119.950 -0.203 0.000 2.450 68 F HA 0.361 4.887 4.527 -0.000 0.000 0.332 68 F C 0.211 175.893 175.800 -0.196 0.000 1.093 68 F CA -1.218 56.688 58.000 -0.157 0.000 1.003 68 F CB 1.914 40.876 39.000 -0.063 0.000 1.151 68 F HN -0.298 nan 8.300 nan 0.000 0.474 69 T N 4.525 119.134 114.554 0.090 0.000 2.840 69 T HA 0.468 4.818 4.350 -0.000 0.000 0.287 69 T C -0.388 174.467 174.700 0.258 0.000 0.991 69 T CA -0.398 61.806 62.100 0.174 0.000 0.964 69 T CB 1.437 70.344 68.868 0.066 0.000 0.954 69 T HN 0.488 nan 8.240 nan 0.000 0.438 70 I N 3.937 124.749 120.570 0.403 0.000 2.365 70 I HA 0.574 4.743 4.170 -0.000 0.000 0.291 70 I C 0.086 176.357 176.117 0.257 0.000 1.004 70 I CA 0.243 61.729 61.300 0.310 0.000 1.311 70 I CB 0.476 38.621 38.000 0.242 0.000 1.401 70 I HN 0.833 nan 8.210 nan 0.000 0.491 71 S N 7.148 123.039 115.700 0.319 0.000 2.656 71 S HA 0.767 5.236 4.470 -0.000 0.000 0.273 71 S C -0.959 173.890 174.600 0.415 0.000 1.168 71 S CA -1.067 57.308 58.200 0.292 0.000 0.817 71 S CB 2.146 65.489 63.200 0.238 0.000 1.146 71 S HN 0.848 nan 8.310 nan 0.000 0.475 72 R N 0.139 120.864 120.500 0.376 0.000 2.739 72 R HA 0.576 4.916 4.340 -0.000 0.000 0.271 72 R C -1.691 174.845 176.300 0.394 0.000 1.010 72 R CA -0.868 55.477 56.100 0.408 0.000 0.897 72 R CB 1.366 31.878 30.300 0.353 0.000 1.236 72 R HN 0.784 nan 8.270 nan 0.000 0.466 73 N N 0.761 119.689 118.700 0.381 0.000 2.716 73 N HA 0.095 4.834 4.740 -0.000 0.000 0.253 73 N C -0.678 174.966 175.510 0.223 0.000 1.170 73 N CA -0.443 52.780 53.050 0.288 0.000 0.807 73 N CB 0.985 39.672 38.487 0.333 0.000 1.183 73 N HN 0.547 nan 8.380 nan 0.000 0.524 74 D N 0.275 120.843 120.400 0.281 0.000 2.351 74 D HA -0.136 4.503 4.640 -0.000 0.000 0.216 74 D C 1.728 178.123 176.300 0.158 0.000 0.968 74 D CA 0.761 54.955 54.000 0.324 0.000 0.899 74 D CB 0.257 41.203 40.800 0.244 0.000 0.907 74 D HN 0.482 nan 8.370 nan 0.000 0.514 75 S N 0.112 115.873 115.700 0.102 0.000 2.371 75 S HA -0.064 4.406 4.470 -0.000 0.000 0.224 75 S C 1.459 176.059 174.600 0.001 0.000 1.029 75 S CA 0.752 58.982 58.200 0.051 0.000 0.978 75 S CB 0.159 63.392 63.200 0.054 0.000 0.833 75 S HN 0.092 nan 8.310 nan 0.000 0.466 76 K N 0.760 121.150 120.400 -0.018 0.000 2.399 76 K HA 0.293 4.612 4.320 -0.000 0.000 0.204 76 K C -0.281 176.167 176.600 -0.254 0.000 1.023 76 K CA -0.009 56.227 56.287 -0.086 0.000 1.127 76 K CB -0.039 32.445 32.500 -0.026 0.000 0.856 76 K HN 0.486 nan 8.250 nan 0.000 0.514 77 N N 1.225 119.692 118.700 -0.389 0.000 2.727 77 N HA -0.155 4.585 4.740 -0.000 0.000 0.249 77 N C -1.176 173.519 175.510 -1.358 0.000 1.048 77 N CA 0.667 53.084 53.050 -1.054 0.000 0.714 77 N CB -0.763 37.316 38.487 -0.680 0.000 0.959 77 N HN 0.092 nan 8.380 nan 0.000 0.544 78 T N 0.581 114.595 114.554 -0.901 0.000 2.861 78 T HA 0.561 4.911 4.350 -0.000 0.000 0.287 78 T C -0.555 173.875 174.700 -0.449 0.000 1.003 78 T CA -0.592 61.117 62.100 -0.653 0.000 0.977 78 T CB 2.305 70.841 68.868 -0.553 0.000 0.996 78 T HN 0.133 nan 8.240 nan 0.000 0.448 79 L N 3.468 124.489 121.223 -0.337 0.000 2.307 79 L HA 0.737 5.077 4.340 -0.000 0.000 0.284 79 L C -1.560 175.203 176.870 -0.179 0.000 1.023 79 L CA -0.433 54.364 54.840 -0.072 0.000 0.810 79 L CB 0.355 42.450 42.059 0.061 0.000 1.231 79 L HN 0.527 nan 8.230 nan 0.000 0.423 80 F N 4.909 125.099 119.950 0.401 0.000 2.523 80 F HA 0.646 5.173 4.527 -0.000 0.000 0.329 80 F C -0.479 175.524 175.800 0.338 0.000 1.061 80 F CA -0.762 57.435 58.000 0.328 0.000 0.967 80 F CB 1.631 40.718 39.000 0.145 0.000 1.218 80 F HN 0.238 nan 8.300 nan 0.000 0.480 81 L N 2.486 123.779 121.223 0.117 0.000 2.471 81 L HA 0.421 4.760 4.340 -0.000 0.000 0.263 81 L C -0.916 175.754 176.870 -0.332 0.000 0.985 81 L CA -0.526 54.106 54.840 -0.346 0.000 0.868 81 L CB 1.148 42.452 42.059 -1.258 0.000 1.203 81 L HN 0.584 nan 8.230 nan 0.000 0.429 82 Q N 4.643 124.321 119.800 -0.203 0.000 2.314 82 Q HA 0.517 4.856 4.340 -0.000 0.000 0.257 82 Q C -1.208 174.553 176.000 -0.399 0.000 0.975 82 Q CA 0.482 56.142 55.803 -0.239 0.000 0.933 82 Q CB 0.873 29.535 28.738 -0.127 0.000 1.195 82 Q HN 0.642 nan 8.270 nan 0.000 0.426 83 M N 4.023 123.304 119.600 -0.532 0.000 2.044 83 M HA 0.390 4.870 4.480 -0.000 0.000 0.333 83 M C -0.936 175.171 176.300 -0.323 0.000 1.004 83 M CA -0.493 54.331 55.300 -0.792 0.000 0.954 83 M CB 1.229 33.177 32.600 -1.087 0.000 1.468 83 M HN 0.464 nan 8.290 nan 0.000 0.414 84 D N 1.548 121.879 120.400 -0.115 0.000 2.272 84 D HA 0.293 4.933 4.640 -0.000 0.000 0.247 84 D C 0.166 176.496 176.300 0.051 0.000 0.990 84 D CA 0.207 54.189 54.000 -0.030 0.000 0.931 84 D CB 1.708 42.495 40.800 -0.022 0.000 1.195 84 D HN 0.805 nan 8.370 nan 0.000 0.477 85 S N -0.199 115.514 115.700 0.022 0.000 3.477 85 S HA -0.243 4.226 4.470 -0.000 0.000 0.371 85 S C 0.324 174.964 174.600 0.068 0.000 0.965 85 S CA 0.091 58.311 58.200 0.033 0.000 1.239 85 S CB -2.155 61.059 63.200 0.023 0.000 0.918 85 S HN 0.436 nan 8.310 nan 0.000 0.498 86 L N 1.033 122.298 121.223 0.071 0.000 2.490 86 L HA 0.240 4.580 4.340 -0.000 0.000 0.274 86 L C 1.286 178.203 176.870 0.079 0.000 1.201 86 L CA 0.480 55.383 54.840 0.106 0.000 0.869 86 L CB 0.232 42.324 42.059 0.054 0.000 1.123 86 L HN 0.477 nan 8.230 nan 0.000 0.484 87 R N 3.880 124.437 120.500 0.095 0.000 2.740 87 R HA 0.314 4.653 4.340 -0.000 0.000 0.282 87 R C -1.792 174.553 176.300 0.075 0.000 0.969 87 R CA -1.807 54.331 56.100 0.064 0.000 0.918 87 R CB 1.232 31.558 30.300 0.044 0.000 1.175 87 R HN 0.302 nan 8.270 nan 0.000 0.464 88 P HA -0.220 nan 4.420 nan 0.000 0.219 88 P C 0.694 178.039 177.300 0.076 0.000 1.146 88 P CA 1.245 64.384 63.100 0.064 0.000 0.808 88 P CB 0.204 31.927 31.700 0.037 0.000 0.779 89 E N -0.437 119.801 120.200 0.064 0.000 2.516 89 E HA -0.120 4.229 4.350 -0.000 0.000 0.199 89 E C 0.313 176.968 176.600 0.092 0.000 1.069 89 E CA 0.746 57.184 56.400 0.064 0.000 0.876 89 E CB -0.778 28.945 29.700 0.038 0.000 0.843 89 E HN 0.278 nan 8.360 nan 0.000 0.530 90 D N 1.427 121.908 120.400 0.135 0.000 2.328 90 D HA 0.037 4.677 4.640 -0.000 0.000 0.221 90 D C -0.181 176.290 176.300 0.285 0.000 1.072 90 D CA 0.191 54.331 54.000 0.234 0.000 0.850 90 D CB 0.324 41.313 40.800 0.315 0.000 0.922 90 D HN 0.028 nan 8.370 nan 0.000 0.516 91 T N 0.729 115.402 114.554 0.198 0.000 2.901 91 T HA 0.494 4.844 4.350 -0.000 0.000 0.301 91 T C 0.617 175.437 174.700 0.199 0.000 1.012 91 T CA -0.030 62.191 62.100 0.202 0.000 1.135 91 T CB 1.534 70.496 68.868 0.157 0.000 0.936 91 T HN 0.220 nan 8.240 nan 0.000 0.539 92 G N 1.043 109.986 108.800 0.239 0.000 2.322 92 G HA2 0.434 4.394 3.960 -0.000 0.000 0.295 92 G HA3 0.434 4.394 3.960 -0.000 0.000 0.295 92 G C -1.637 173.362 174.900 0.164 0.000 1.369 92 G CA -0.794 44.391 45.100 0.142 0.000 0.821 92 G HN 0.651 nan 8.290 nan 0.000 0.536 93 V N 0.643 120.566 119.914 0.015 0.000 2.407 93 V HA 0.450 4.570 4.120 -0.000 0.000 0.278 93 V C -0.831 175.122 176.094 -0.236 0.000 1.037 93 V CA -0.361 61.881 62.300 -0.096 0.000 0.900 93 V CB 0.735 32.402 31.823 -0.260 0.000 0.983 93 V HN 0.553 nan 8.190 nan 0.000 0.459 94 Y N 4.364 124.527 120.300 -0.228 0.000 2.335 94 Y HA 0.571 5.121 4.550 -0.000 0.000 0.339 94 Y C -0.201 175.689 175.900 -0.018 0.000 0.987 94 Y CA -0.525 57.562 58.100 -0.022 0.000 1.140 94 Y CB 1.196 39.718 38.460 0.103 0.000 1.173 94 Y HN 0.504 nan 8.280 nan 0.000 0.486 95 F N 2.621 122.891 119.950 0.534 0.000 2.443 95 F HA 0.483 5.009 4.527 -0.000 0.000 0.335 95 F C 0.386 176.388 175.800 0.336 0.000 1.104 95 F CA -1.391 56.884 58.000 0.458 0.000 1.013 95 F CB 0.781 40.107 39.000 0.542 0.000 1.136 95 F HN 0.481 nan 8.300 nan 0.000 0.470 96 c N 1.253 119.943 118.600 0.151 0.000 2.382 96 c HA 0.985 5.555 4.570 -0.000 0.000 0.363 96 c C -0.040 173.981 174.090 -0.116 0.000 1.213 96 c CA -0.648 55.487 56.329 -0.323 0.000 2.363 96 c CB 0.341 42.361 42.510 -0.816 0.000 2.397 96 c HN 1.088 nan 8.230 nan 0.000 0.573 97 A N 2.096 124.773 122.820 -0.239 0.000 2.539 97 A HA 0.811 5.131 4.320 -0.000 0.000 0.296 97 A C -0.675 176.821 177.584 -0.147 0.000 1.073 97 A CA -0.743 51.062 52.037 -0.387 0.000 0.700 97 A CB 1.118 19.437 19.000 -1.136 0.000 1.296 97 A HN 1.041 nan 8.150 nan 0.000 0.405 98 R N 0.667 121.055 120.500 -0.186 0.000 2.357 98 R HA 0.345 4.684 4.340 -0.000 0.000 0.296 98 R C -0.950 175.351 176.300 0.002 0.000 1.052 98 R CA -0.292 55.736 56.100 -0.120 0.000 0.988 98 R CB 0.698 30.758 30.300 -0.399 0.000 1.025 98 R HN 0.830 nan 8.270 nan 0.000 0.469 99 D N 1.852 122.358 120.400 0.177 0.000 2.312 99 D HA 0.143 4.783 4.640 -0.000 0.000 0.252 99 D C 0.917 177.315 176.300 0.164 0.000 1.150 99 D CA 0.049 54.211 54.000 0.271 0.000 0.870 99 D CB 1.273 42.209 40.800 0.228 0.000 1.153 99 D HN 0.654 nan 8.370 nan 0.000 0.457 100 G N 2.445 111.306 108.800 0.101 0.000 2.920 100 G HA2 0.086 4.045 3.960 -0.000 0.000 0.208 100 G HA3 0.086 4.045 3.960 -0.000 0.000 0.208 100 G C -0.125 174.874 174.900 0.166 0.000 1.159 100 G CA -0.040 45.119 45.100 0.099 0.000 0.784 100 G HN 0.556 nan 8.290 nan 0.000 0.535 101 C N -0.360 118.614 119.300 -0.543 0.000 3.006 101 C HA 0.738 5.198 4.460 -0.000 0.000 0.359 101 C C -0.139 174.763 174.990 -0.146 0.000 1.103 101 C CA -0.611 58.293 59.018 -0.190 0.000 1.286 101 C CB 1.243 28.983 27.740 -0.002 0.000 1.694 101 C HN 0.523 nan 8.230 nan 0.000 0.511 102 S N 0.159 115.793 115.700 -0.110 0.000 2.752 102 S HA 0.571 5.040 4.470 -0.000 0.000 0.284 102 S C 0.015 174.582 174.600 -0.055 0.000 1.189 102 S CA 0.073 58.231 58.200 -0.069 0.000 0.835 102 S CB 0.942 64.087 63.200 -0.090 0.000 1.192 102 S HN 1.605 nan 8.310 nan 0.000 0.506 103 S N 0.011 115.688 115.700 -0.038 0.000 3.597 103 S HA 0.478 4.948 4.470 -0.000 0.000 0.208 103 S C 0.599 175.177 174.600 -0.037 0.000 1.091 103 S CA 0.030 58.211 58.200 -0.032 0.000 1.103 103 S CB -1.754 61.434 63.200 -0.019 0.000 1.369 103 S HN 1.548 nan 8.310 nan 0.000 0.447 104 G N 0.910 109.745 108.800 0.059 0.000 2.608 104 G HA2 0.575 4.535 3.960 -0.000 0.000 0.291 104 G HA3 0.575 4.535 3.960 -0.000 0.000 0.291 104 G C -3.541 171.292 174.900 -0.111 0.000 1.425 104 G CA -1.453 43.647 45.100 0.000 0.000 0.787 104 G HN 0.157 nan 8.290 nan 0.000 0.484 105 P HA 0.135 nan 4.420 nan 0.000 0.263 105 P C -0.306 176.787 177.300 -0.344 0.000 1.195 105 P CA 0.220 62.945 63.100 -0.624 0.000 0.762 105 P CB 1.320 32.334 31.700 -1.143 0.000 0.799 106 D N 2.363 122.575 120.400 -0.313 0.000 2.725 106 D HA -0.043 4.597 4.640 -0.000 0.000 0.269 106 D C -0.169 175.900 176.300 -0.385 0.000 1.018 106 D CA 0.924 54.754 54.000 -0.283 0.000 0.956 106 D CB -0.608 40.047 40.800 -0.241 0.000 1.141 106 D HN 0.286 nan 8.370 nan 0.000 0.478 107 Y N -0.766 119.393 120.300 -0.235 0.000 2.387 107 Y HA 0.470 5.020 4.550 -0.000 0.000 0.330 107 Y C -0.401 175.359 175.900 -0.234 0.000 1.133 107 Y CA -0.975 57.043 58.100 -0.136 0.000 1.152 107 Y CB 1.327 39.669 38.460 -0.198 0.000 1.215 107 Y HN -0.102 nan 8.280 nan 0.000 0.466 108 W N 0.333 121.660 121.300 0.046 0.000 2.799 108 W HA 0.687 5.347 4.660 -0.000 0.000 0.349 108 W C 0.355 176.923 176.519 0.081 0.000 1.100 108 W CA -0.946 56.406 57.345 0.013 0.000 1.174 108 W CB 1.156 30.549 29.460 -0.112 0.000 1.427 108 W HN 0.668 nan 8.180 nan 0.000 0.547 109 G N -0.094 108.928 108.800 0.371 0.000 2.510 109 G HA2 0.249 4.208 3.960 -0.000 0.000 0.280 109 G HA3 0.249 4.208 3.960 -0.000 0.000 0.280 109 G C 0.059 175.210 174.900 0.418 0.000 1.386 109 G CA -0.396 44.898 45.100 0.323 0.000 1.047 109 G HN 0.575 nan 8.290 nan 0.000 0.527 110 Q N -0.919 119.091 119.800 0.350 0.000 2.402 110 Q HA 0.331 4.671 4.340 -0.000 0.000 0.206 110 Q C 0.944 177.184 176.000 0.401 0.000 0.919 110 Q CA 0.513 56.518 55.803 0.337 0.000 0.923 110 Q CB 0.704 29.561 28.738 0.198 0.000 1.048 110 Q HN 0.979 nan 8.270 nan 0.000 0.515 111 G N 0.786 109.768 108.800 0.303 0.000 2.697 111 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.686 111 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.686 111 G C -0.855 174.053 174.900 0.013 0.000 1.179 111 G CA -0.408 44.634 45.100 -0.096 0.000 0.765 111 G HN -0.019 nan 8.290 nan 0.000 0.649 112 T N 3.579 118.141 114.554 0.013 0.000 2.881 112 T HA 0.740 5.090 4.350 -0.000 0.000 0.291 112 T C -2.642 172.083 174.700 0.043 0.000 0.990 112 T CA -1.209 60.919 62.100 0.047 0.000 0.976 112 T CB 1.955 70.873 68.868 0.082 0.000 0.970 112 T HN 0.513 nan 8.240 nan 0.000 0.438 113 P HA 0.397 nan 4.420 nan 0.000 0.280 113 P C -1.054 176.273 177.300 0.045 0.000 1.244 113 P CA -0.379 62.752 63.100 0.053 0.000 0.784 113 P CB 0.990 32.710 31.700 0.033 0.000 0.913 114 V N 3.977 123.949 119.914 0.097 0.000 2.444 114 V HA 0.365 4.485 4.120 -0.000 0.000 0.294 114 V C 0.019 176.178 176.094 0.109 0.000 1.022 114 V CA -0.171 62.156 62.300 0.045 0.000 0.850 114 V CB 1.939 33.719 31.823 -0.073 0.000 0.992 114 V HN 0.498 nan 8.190 nan 0.000 0.426 115 T N 4.559 119.166 114.554 0.088 0.000 2.815 115 T HA 0.520 4.869 4.350 -0.000 0.000 0.289 115 T C -0.440 174.353 174.700 0.154 0.000 1.000 115 T CA -0.386 61.799 62.100 0.142 0.000 0.958 115 T CB 1.361 70.317 68.868 0.148 0.000 0.944 115 T HN 0.333 nan 8.240 nan 0.000 0.442 116 V N 2.930 122.936 119.914 0.154 0.000 2.334 116 V HA 0.753 4.873 4.120 -0.000 0.000 0.281 116 V C 0.090 176.261 176.094 0.128 0.000 1.016 116 V CA -0.578 61.799 62.300 0.129 0.000 0.832 116 V CB 1.240 33.123 31.823 0.100 0.000 0.999 116 V HN 0.860 nan 8.190 nan 0.000 0.439 117 S N 2.522 118.294 115.700 0.118 0.000 2.546 117 S HA 0.433 4.902 4.470 -0.000 0.000 0.274 117 S C 0.933 175.490 174.600 -0.071 0.000 1.121 117 S CA -0.313 57.899 58.200 0.019 0.000 0.887 117 S CB 2.363 65.566 63.200 0.005 0.000 1.094 117 S HN 0.640 nan 8.310 nan 0.000 0.474 118 S N 1.861 117.490 115.700 -0.118 0.000 2.447 118 S HA 0.155 4.625 4.470 -0.000 0.000 0.233 118 S C 1.020 175.500 174.600 -0.202 0.000 1.006 118 S CA 0.663 58.789 58.200 -0.123 0.000 0.957 118 S CB -0.375 62.764 63.200 -0.102 0.000 0.773 118 S HN 0.908 nan 8.310 nan 0.000 0.507 119 A N 2.163 124.744 122.820 -0.398 0.000 2.406 119 A HA 0.486 4.806 4.320 -0.000 0.000 0.243 119 A C 0.707 178.064 177.584 -0.378 0.000 1.082 119 A CA -0.289 51.409 52.037 -0.564 0.000 0.786 119 A CB 0.184 18.465 19.000 -1.198 0.000 1.029 119 A HN 0.425 nan 8.150 nan 0.000 0.495 120 S N 0.100 115.693 115.700 -0.178 0.000 2.718 120 S HA 0.618 5.087 4.470 -0.000 0.000 0.300 120 S C -0.016 174.742 174.600 0.262 0.000 1.117 120 S CA -0.384 57.846 58.200 0.050 0.000 1.002 120 S CB 0.805 64.031 63.200 0.042 0.000 1.092 120 S HN 0.754 nan 8.310 nan 0.000 0.542 121 T N 1.901 116.647 114.554 0.320 0.000 2.831 121 T HA 0.225 4.575 4.350 -0.000 0.000 0.291 121 T C -0.174 174.691 174.700 0.276 0.000 0.981 121 T CA 0.301 62.611 62.100 0.349 0.000 1.174 121 T CB -0.284 68.701 68.868 0.196 0.000 0.929 121 T HN 0.624 nan 8.240 nan 0.000 0.532 122 K N 2.271 122.886 120.400 0.358 0.000 2.463 122 K HA 0.550 4.869 4.320 -0.000 0.000 0.255 122 K C 0.417 177.222 176.600 0.342 0.000 0.942 122 K CA -0.488 55.962 56.287 0.272 0.000 0.814 122 K CB 1.280 33.918 32.500 0.231 0.000 1.122 122 K HN 0.682 nan 8.250 nan 0.000 0.425 123 G N 3.969 112.938 108.800 0.282 0.000 2.594 123 G HA2 0.247 4.207 3.960 -0.000 0.000 0.243 123 G HA3 0.247 4.207 3.960 -0.000 0.000 0.243 123 G C -2.332 172.628 174.900 0.099 0.000 1.229 123 G CA -0.961 44.299 45.100 0.267 0.000 0.843 123 G HN 0.465 nan 8.290 nan 0.000 0.578 124 P HA 0.256 nan 4.420 nan 0.000 0.277 124 P C -0.449 176.820 177.300 -0.052 0.000 1.240 124 P CA -0.454 62.651 63.100 0.007 0.000 0.798 124 P CB 1.253 32.909 31.700 -0.073 0.000 0.979 125 S N 0.549 116.204 115.700 -0.075 0.000 2.457 125 S HA 0.331 4.801 4.470 -0.000 0.000 0.289 125 S C -0.044 174.260 174.600 -0.493 0.000 1.163 125 S CA -0.574 57.456 58.200 -0.283 0.000 1.078 125 S CB 0.395 63.474 63.200 -0.202 0.000 0.987 125 S HN 0.162 nan 8.310 nan 0.000 0.482 126 V N 5.138 124.683 119.914 -0.616 0.000 2.328 126 V HA 0.429 4.549 4.120 -0.000 0.000 0.278 126 V C -0.866 174.879 176.094 -0.581 0.000 1.021 126 V CA -0.439 61.582 62.300 -0.464 0.000 0.838 126 V CB -0.112 31.561 31.823 -0.250 0.000 0.999 126 V HN 0.764 nan 8.190 nan 0.000 0.447 127 F N 6.527 126.486 119.950 0.015 0.000 2.469 127 F HA 0.580 5.107 4.527 -0.000 0.000 0.332 127 F C -2.095 173.726 175.800 0.034 0.000 1.103 127 F CA -2.819 55.194 58.000 0.022 0.000 0.979 127 F CB 1.952 40.965 39.000 0.022 0.000 1.137 127 F HN 0.301 nan 8.300 nan 0.000 0.463 128 P HA 0.197 nan 4.420 nan 0.000 0.279 128 P C -0.794 176.601 177.300 0.159 0.000 1.239 128 P CA -0.194 63.010 63.100 0.174 0.000 0.789 128 P CB 1.001 32.789 31.700 0.147 0.000 0.933 129 L N 2.116 123.428 121.223 0.148 0.000 2.360 129 L HA 0.459 4.799 4.340 -0.000 0.000 0.265 129 L C 0.809 177.720 176.870 0.068 0.000 1.066 129 L CA -0.873 54.023 54.840 0.094 0.000 0.929 129 L CB 0.417 42.525 42.059 0.083 0.000 1.306 129 L HN 0.359 nan 8.230 nan 0.000 0.434 130 A N 4.249 127.103 122.820 0.057 0.000 2.498 130 A HA 0.448 4.768 4.320 -0.000 0.000 0.239 130 A C -2.110 175.481 177.584 0.012 0.000 1.068 130 A CA -0.875 51.189 52.037 0.045 0.000 0.766 130 A CB -0.400 18.627 19.000 0.046 0.000 1.003 130 A HN 0.377 nan 8.150 nan 0.000 0.497 131 P HA 0.102 nan 4.420 nan 0.000 0.266 131 P C -0.081 177.211 177.300 -0.014 0.000 1.215 131 P CA 0.139 63.221 63.100 -0.030 0.000 0.763 131 P CB 0.719 32.391 31.700 -0.047 0.000 0.806 132 S N 2.090 117.779 115.700 -0.019 0.000 2.565 132 S HA 0.116 4.586 4.470 -0.000 0.000 0.276 132 S C 1.587 176.182 174.600 -0.009 0.000 1.326 132 S CA 0.002 58.195 58.200 -0.011 0.000 1.045 132 S CB 0.170 63.362 63.200 -0.014 0.000 0.918 132 S HN 0.491 nan 8.310 nan 0.000 0.505 133 S N 3.659 119.357 115.700 -0.003 0.000 2.481 133 S HA -0.018 4.452 4.470 -0.000 0.000 0.231 133 S C 0.705 175.303 174.600 -0.003 0.000 0.996 133 S CA 0.412 58.611 58.200 -0.001 0.000 0.942 133 S CB -0.311 62.891 63.200 0.003 0.000 0.768 133 S HN 0.738 nan 8.310 nan 0.000 0.520 134 K N 3.474 123.870 120.400 -0.005 0.000 2.363 134 K HA 0.136 4.456 4.320 -0.000 0.000 0.289 134 K C 0.277 176.872 176.600 -0.007 0.000 1.063 134 K CA -0.060 56.223 56.287 -0.006 0.000 0.967 134 K CB 0.258 32.753 32.500 -0.008 0.000 0.987 134 K HN 0.474 nan 8.250 nan 0.000 0.473 135 S N 2.752 118.449 115.700 -0.006 0.000 2.569 135 S HA -0.003 4.466 4.470 -0.000 0.000 0.274 135 S C 0.226 174.822 174.600 -0.007 0.000 1.353 135 S CA -0.453 57.744 58.200 -0.006 0.000 1.023 135 S CB 1.295 64.493 63.200 -0.004 0.000 0.876 135 S HN 0.636 nan 8.310 nan 0.000 0.540 136 T N 0.704 115.253 114.554 -0.008 0.000 2.893 136 T HA 0.473 4.822 4.350 -0.000 0.000 0.291 136 T C -0.457 174.240 174.700 -0.005 0.000 1.028 136 T CA -0.696 61.400 62.100 -0.007 0.000 0.995 136 T CB 1.151 70.014 68.868 -0.009 0.000 1.051 136 T HN 0.716 nan 8.240 nan 0.000 0.470 137 S N 2.644 118.342 115.700 -0.003 0.000 2.571 137 S HA 0.516 4.986 4.470 -0.000 0.000 0.297 137 S C 0.712 175.311 174.600 -0.002 0.000 1.234 137 S CA 0.615 58.814 58.200 -0.002 0.000 1.120 137 S CB -0.531 62.669 63.200 -0.001 0.000 0.923 137 S HN 1.313 nan 8.310 nan 0.000 0.504 138 G N 2.272 111.071 108.800 -0.002 0.000 2.353 138 G HA2 0.235 4.195 3.960 -0.000 0.000 0.615 138 G HA3 0.235 4.195 3.960 -0.000 0.000 0.615 138 G C -0.053 174.845 174.900 -0.005 0.000 1.280 138 G CA -0.538 44.560 45.100 -0.003 0.000 1.000 138 G HN 0.928 nan 8.290 nan 0.000 0.516 139 G N -0.100 108.697 108.800 -0.005 0.000 3.882 139 G HA2 0.525 4.485 3.960 -0.000 0.000 0.283 139 G HA3 0.525 4.485 3.960 -0.000 0.000 0.283 139 G C 0.156 175.048 174.900 -0.013 0.000 1.283 139 G CA 0.906 46.002 45.100 -0.006 0.000 1.402 139 G HN 0.821 nan 8.290 nan 0.000 0.618 140 T N 0.614 115.158 114.554 -0.016 0.000 2.807 140 T HA 0.684 5.033 4.350 -0.000 0.000 0.279 140 T C -0.295 174.384 174.700 -0.034 0.000 0.993 140 T CA -0.212 61.872 62.100 -0.026 0.000 0.970 140 T CB 1.966 70.822 68.868 -0.019 0.000 0.950 140 T HN 0.394 nan 8.240 nan 0.000 0.441 141 A N 2.054 124.841 122.820 -0.055 0.000 2.374 141 A HA 0.865 5.185 4.320 -0.000 0.000 0.305 141 A C -0.486 177.033 177.584 -0.107 0.000 1.053 141 A CA -0.871 51.123 52.037 -0.072 0.000 0.726 141 A CB 1.155 20.108 19.000 -0.078 0.000 1.229 141 A HN 1.024 nan 8.150 nan 0.000 0.431 142 A N 2.145 124.908 122.820 -0.095 0.000 2.304 142 A HA 0.778 5.098 4.320 -0.000 0.000 0.323 142 A C -0.414 177.089 177.584 -0.135 0.000 1.195 142 A CA -0.430 51.537 52.037 -0.117 0.000 0.826 142 A CB 0.226 19.185 19.000 -0.069 0.000 1.184 142 A HN 1.846 nan 8.150 nan 0.000 0.496 143 L N 0.334 121.433 121.223 -0.206 0.000 2.350 143 L HA 1.088 5.428 4.340 -0.000 0.000 0.260 143 L C 0.068 176.858 176.870 -0.134 0.000 1.015 143 L CA -0.419 54.325 54.840 -0.160 0.000 0.821 143 L CB 1.903 43.855 42.059 -0.179 0.000 1.370 143 L HN 0.906 nan 8.230 nan 0.000 0.416 144 G N -0.910 107.929 108.800 0.066 0.000 2.706 144 G HA2 0.640 4.600 3.960 -0.000 0.000 0.307 144 G HA3 0.640 4.600 3.960 -0.000 0.000 0.307 144 G C -1.930 173.245 174.900 0.458 0.000 1.307 144 G CA -0.596 44.668 45.100 0.274 0.000 0.790 144 G HN 0.801 nan 8.290 nan 0.000 0.503 145 c N -0.686 118.161 118.600 0.412 0.000 2.698 145 c HA 0.687 5.256 4.570 -0.000 0.000 0.309 145 c C -0.724 173.457 174.090 0.152 0.000 1.186 145 c CA -0.575 55.878 56.329 0.207 0.000 1.474 145 c CB 1.034 43.568 42.510 0.041 0.000 2.020 145 c HN 0.739 nan 8.230 nan 0.000 0.474 146 L N 3.881 125.192 121.223 0.146 0.000 2.262 146 L HA 0.644 4.984 4.340 -0.000 0.000 0.288 146 L C -0.548 176.402 176.870 0.133 0.000 1.035 146 L CA 0.189 55.123 54.840 0.157 0.000 0.820 146 L CB 1.008 43.200 42.059 0.221 0.000 1.204 146 L HN 0.524 nan 8.230 nan 0.000 0.424 147 V N 6.064 126.051 119.914 0.120 0.000 2.259 147 V HA 0.374 4.494 4.120 -0.000 0.000 0.267 147 V C 0.185 176.417 176.094 0.230 0.000 1.051 147 V CA -0.616 61.746 62.300 0.103 0.000 0.830 147 V CB 0.438 32.285 31.823 0.040 0.000 1.080 147 V HN 0.724 nan 8.190 nan 0.000 0.467 148 K N 3.060 123.567 120.400 0.178 0.000 2.164 148 K HA 0.331 4.651 4.320 -0.000 0.000 0.258 148 K C -0.413 176.281 176.600 0.157 0.000 0.951 148 K CA -0.519 55.880 56.287 0.187 0.000 0.844 148 K CB 0.927 33.581 32.500 0.256 0.000 1.099 148 K HN 0.631 nan 8.250 nan 0.000 0.435 149 D N 2.866 123.316 120.400 0.082 0.000 2.803 149 D HA -0.232 4.408 4.640 -0.000 0.000 0.233 149 D C -0.823 175.516 176.300 0.066 0.000 1.182 149 D CA 1.172 55.190 54.000 0.030 0.000 0.726 149 D CB -1.335 39.499 40.800 0.057 0.000 0.987 149 D HN 0.481 nan 8.370 nan 0.000 0.412 150 Y N -1.283 119.064 120.300 0.079 0.000 2.534 150 Y HA 0.791 5.341 4.550 -0.000 0.000 0.329 150 Y C -0.641 175.427 175.900 0.280 0.000 1.154 150 Y CA -1.700 56.414 58.100 0.022 0.000 1.192 150 Y CB 1.337 39.588 38.460 -0.349 0.000 1.275 150 Y HN -0.007 nan 8.280 nan 0.000 0.491 151 F N 2.423 122.538 119.950 0.275 0.000 2.635 151 F HA 0.627 5.153 4.527 -0.000 0.000 0.314 151 F C -3.041 173.014 175.800 0.425 0.000 1.119 151 F CA -2.208 55.996 58.000 0.340 0.000 1.000 151 F CB 2.203 41.335 39.000 0.220 0.000 1.278 151 F HN 0.407 nan 8.300 nan 0.000 0.446 152 P HA 0.238 nan 4.420 nan 0.000 0.310 152 P C -1.115 176.107 177.300 -0.129 0.000 1.309 152 P CA -0.383 62.243 63.100 -0.791 0.000 0.769 152 P CB 0.783 31.916 31.700 -0.945 0.000 1.327 153 Q N -0.140 119.427 119.800 -0.388 0.000 2.454 153 Q HA 0.239 4.579 4.340 -0.000 0.000 0.247 153 Q C -1.792 174.136 176.000 -0.119 0.000 1.028 153 Q CA -0.704 54.956 55.803 -0.240 0.000 0.910 153 Q CB -0.496 28.003 28.738 -0.398 0.000 1.276 153 Q HN 0.403 nan 8.270 nan 0.000 0.489 154 P HA 0.461 nan 4.420 nan 0.000 0.317 154 P C -0.993 176.248 177.300 -0.097 0.000 1.301 154 P CA -0.633 62.422 63.100 -0.075 0.000 0.799 154 P CB 1.060 32.723 31.700 -0.062 0.000 1.344 155 V N -1.024 118.767 119.914 -0.205 0.000 2.876 155 V HA 0.413 4.533 4.120 -0.000 0.000 0.312 155 V C -0.310 175.692 176.094 -0.153 0.000 1.085 155 V CA -0.388 61.749 62.300 -0.271 0.000 0.945 155 V CB 2.270 33.685 31.823 -0.680 0.000 1.017 155 V HN 0.520 nan 8.190 nan 0.000 0.428 156 T N 3.367 117.849 114.554 -0.121 0.000 2.749 156 T HA 0.599 4.948 4.350 -0.000 0.000 0.287 156 T C -0.589 174.049 174.700 -0.103 0.000 0.970 156 T CA -0.248 61.803 62.100 -0.083 0.000 0.980 156 T CB 1.134 69.964 68.868 -0.064 0.000 0.924 156 T HN 0.374 nan 8.240 nan 0.000 0.456 157 V N 3.929 123.797 119.914 -0.078 0.000 2.487 157 V HA 0.717 4.837 4.120 -0.000 0.000 0.298 157 V C 0.129 176.170 176.094 -0.088 0.000 1.028 157 V CA -0.804 61.422 62.300 -0.123 0.000 0.860 157 V CB 1.638 33.392 31.823 -0.115 0.000 0.991 157 V HN 1.029 nan 8.190 nan 0.000 0.427 158 S N 2.843 118.446 115.700 -0.161 0.000 2.709 158 S HA 0.832 5.302 4.470 -0.000 0.000 0.302 158 S C -1.672 172.778 174.600 -0.250 0.000 1.127 158 S CA -0.820 57.343 58.200 -0.063 0.000 0.905 158 S CB 1.907 65.102 63.200 -0.009 0.000 1.151 158 S HN 0.508 nan 8.310 nan 0.000 0.510 159 W N 0.725 122.053 121.300 0.047 0.000 2.656 159 W HA 0.557 5.217 4.660 -0.000 0.000 0.327 159 W C -0.068 176.485 176.519 0.057 0.000 1.041 159 W CA -0.344 57.043 57.345 0.070 0.000 1.229 159 W CB 0.885 30.408 29.460 0.104 0.000 1.397 159 W HN 0.807 nan 8.180 nan 0.000 0.479 160 N N 2.065 120.917 118.700 0.253 0.000 2.716 160 N HA -0.264 4.476 4.740 -0.000 0.000 0.250 160 N C 0.457 176.015 175.510 0.079 0.000 1.033 160 N CA 1.816 54.952 53.050 0.143 0.000 0.727 160 N CB -1.430 37.138 38.487 0.136 0.000 0.950 160 N HN 0.611 nan 8.380 nan 0.000 0.541 161 S N -2.152 113.575 115.700 0.045 0.000 3.698 161 S HA -0.199 4.271 4.470 -0.000 0.000 0.338 161 S C 1.208 175.829 174.600 0.034 0.000 1.089 161 S CA 1.851 60.060 58.200 0.016 0.000 0.991 161 S CB -1.517 61.687 63.200 0.006 0.000 0.909 161 S HN 1.875 nan 8.310 nan 0.000 0.485 162 G N -0.559 108.281 108.800 0.068 0.000 2.184 162 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.264 162 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.264 162 G C 0.908 175.855 174.900 0.078 0.000 0.975 162 G CA 1.007 46.154 45.100 0.078 0.000 0.642 162 G HN 1.966 nan 8.290 nan 0.000 0.536 163 A N -1.015 121.850 122.820 0.075 0.000 2.239 163 A HA 0.591 4.911 4.320 -0.000 0.000 0.209 163 A C 0.937 178.569 177.584 0.081 0.000 1.171 163 A CA 1.414 53.488 52.037 0.062 0.000 0.768 163 A CB 0.098 19.123 19.000 0.042 0.000 0.790 163 A HN 1.264 nan 8.150 nan 0.000 0.478 164 L N -1.559 119.742 121.223 0.129 0.000 2.342 164 L HA 0.535 4.875 4.340 -0.000 0.000 0.276 164 L C 0.618 177.576 176.870 0.147 0.000 0.997 164 L CA 0.223 55.151 54.840 0.146 0.000 0.838 164 L CB 1.938 44.129 42.059 0.221 0.000 1.224 164 L HN 0.009 nan 8.230 nan 0.000 0.416 165 T N 0.521 115.131 114.554 0.093 0.000 2.986 165 T HA 0.213 4.562 4.350 -0.000 0.000 0.264 165 T C 0.326 175.051 174.700 0.041 0.000 0.964 165 T CA 0.126 62.273 62.100 0.079 0.000 0.895 165 T CB 0.216 69.122 68.868 0.063 0.000 1.163 165 T HN 0.550 nan 8.240 nan 0.000 0.517 166 S N 1.404 117.122 115.700 0.030 0.000 2.443 166 S HA 0.450 4.920 4.470 -0.000 0.000 0.284 166 S C 1.310 175.899 174.600 -0.017 0.000 1.206 166 S CA 0.323 58.528 58.200 0.008 0.000 1.074 166 S CB 0.359 63.569 63.200 0.015 0.000 0.963 166 S HN 0.738 nan 8.310 nan 0.000 0.501 167 G N 2.272 111.055 108.800 -0.028 0.000 2.160 167 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.251 167 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.251 167 G C 0.074 174.931 174.900 -0.072 0.000 1.008 167 G CA -0.037 45.035 45.100 -0.046 0.000 0.724 167 G HN 0.697 nan 8.290 nan 0.000 0.514 168 V N 1.062 120.942 119.914 -0.055 0.000 2.530 168 V HA 0.512 4.632 4.120 -0.000 0.000 0.282 168 V C 0.436 176.584 176.094 0.090 0.000 1.048 168 V CA -0.449 61.833 62.300 -0.029 0.000 0.997 168 V CB 1.511 33.363 31.823 0.049 0.000 0.987 168 V HN 0.456 nan 8.190 nan 0.000 0.477 169 H N 2.759 121.843 119.070 0.022 0.000 2.970 169 H HA 0.441 4.997 4.556 -0.000 0.000 0.315 169 H C -0.612 174.826 175.328 0.183 0.000 0.992 169 H CA -0.609 55.460 56.048 0.035 0.000 1.363 169 H CB 1.431 31.175 29.762 -0.029 0.000 1.532 169 H HN 0.633 nan 8.280 nan 0.000 0.514 170 T N 6.851 121.695 114.554 0.483 0.000 2.743 170 T HA 0.303 4.653 4.350 -0.000 0.000 0.292 170 T C 0.274 175.171 174.700 0.329 0.000 0.972 170 T CA -0.316 62.011 62.100 0.379 0.000 0.967 170 T CB -0.166 68.867 68.868 0.275 0.000 0.926 170 T HN 0.305 nan 8.240 nan 0.000 0.459 171 F N 3.830 123.798 119.950 0.031 0.000 2.382 171 F HA 0.349 4.876 4.527 -0.000 0.000 0.331 171 F C -1.445 174.402 175.800 0.078 0.000 1.121 171 F CA -2.544 55.455 58.000 -0.002 0.000 1.183 171 F CB 0.309 39.246 39.000 -0.105 0.000 1.207 171 F HN 0.325 nan 8.300 nan 0.000 0.555 172 P HA 0.035 nan 4.420 nan 0.000 0.262 172 P C -0.805 176.619 177.300 0.207 0.000 1.182 172 P CA -0.226 62.991 63.100 0.196 0.000 0.761 172 P CB 0.221 32.016 31.700 0.158 0.000 0.795 173 A N 3.691 126.630 122.820 0.198 0.000 2.445 173 A HA 0.223 4.543 4.320 -0.000 0.000 0.242 173 A C 0.193 177.902 177.584 0.209 0.000 1.075 173 A CA -0.372 51.797 52.037 0.221 0.000 0.777 173 A CB 0.168 19.325 19.000 0.262 0.000 1.013 173 A HN 0.470 nan 8.150 nan 0.000 0.493 174 V N 3.343 123.353 119.914 0.159 0.000 2.607 174 V HA 0.387 4.507 4.120 -0.000 0.000 0.289 174 V C -0.238 175.896 176.094 0.067 0.000 1.053 174 V CA -0.524 61.837 62.300 0.102 0.000 0.996 174 V CB 1.189 33.040 31.823 0.047 0.000 0.995 174 V HN 0.821 nan 8.190 nan 0.000 0.476 175 L N 7.388 128.601 121.223 -0.017 0.000 2.315 175 L HA 0.435 4.775 4.340 -0.000 0.000 0.278 175 L C 0.356 177.110 176.870 -0.192 0.000 1.088 175 L CA 0.395 55.077 54.840 -0.262 0.000 0.899 175 L CB 0.682 42.591 42.059 -0.250 0.000 1.277 175 L HN 0.778 nan 8.230 nan 0.000 0.431 176 Q N 2.006 121.692 119.800 -0.191 0.000 2.492 176 Q HA 0.125 4.465 4.340 -0.000 0.000 0.238 176 Q C 1.314 177.238 176.000 -0.125 0.000 1.045 176 Q CA 0.145 55.875 55.803 -0.122 0.000 0.934 176 Q CB 0.536 29.214 28.738 -0.099 0.000 1.276 176 Q HN 0.672 nan 8.270 nan 0.000 0.521 177 S N 0.512 116.161 115.700 -0.085 0.000 2.440 177 S HA -0.180 4.290 4.470 -0.000 0.000 0.240 177 S C 1.728 176.276 174.600 -0.087 0.000 1.014 177 S CA 1.422 59.577 58.200 -0.075 0.000 0.980 177 S CB -0.149 63.020 63.200 -0.052 0.000 0.775 177 S HN 0.552 nan 8.310 nan 0.000 0.499 178 S N 0.293 115.937 115.700 -0.094 0.000 2.383 178 S HA 0.030 4.500 4.470 -0.000 0.000 0.229 178 S C 1.939 176.455 174.600 -0.139 0.000 1.030 178 S CA 1.047 59.188 58.200 -0.099 0.000 1.002 178 S CB -0.609 62.535 63.200 -0.092 0.000 0.829 178 S HN 0.819 nan 8.310 nan 0.000 0.467 179 G N 0.257 108.951 108.800 -0.177 0.000 2.194 179 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.236 179 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.236 179 G C 0.001 174.741 174.900 -0.267 0.000 0.987 179 G CA 0.036 44.993 45.100 -0.238 0.000 0.635 179 G HN 0.428 nan 8.290 nan 0.000 0.520 180 L N -0.159 120.936 121.223 -0.212 0.000 2.375 180 L HA 0.731 5.071 4.340 -0.000 0.000 0.268 180 L C 0.439 177.127 176.870 -0.304 0.000 1.058 180 L CA -1.436 53.319 54.840 -0.141 0.000 0.803 180 L CB 0.870 42.895 42.059 -0.057 0.000 1.212 180 L HN 0.100 nan 8.230 nan 0.000 0.451 181 Y N -0.585 119.529 120.300 -0.310 0.000 2.496 181 Y HA 0.499 5.049 4.550 -0.000 0.000 0.331 181 Y C 0.164 175.745 175.900 -0.532 0.000 1.140 181 Y CA -0.500 57.307 58.100 -0.488 0.000 1.166 181 Y CB 2.039 40.018 38.460 -0.802 0.000 1.249 181 Y HN 0.410 nan 8.280 nan 0.000 0.479 182 S N 2.135 117.793 115.700 -0.071 0.000 2.548 182 S HA 0.695 5.165 4.470 -0.000 0.000 0.276 182 S C -1.556 173.152 174.600 0.180 0.000 1.129 182 S CA -0.788 57.454 58.200 0.071 0.000 0.931 182 S CB 1.398 64.636 63.200 0.063 0.000 1.068 182 S HN 0.538 nan 8.310 nan 0.000 0.480 183 L N -0.154 121.230 121.223 0.269 0.000 2.283 183 L HA 1.015 5.355 4.340 -0.000 0.000 0.259 183 L C -0.523 176.434 176.870 0.146 0.000 1.027 183 L CA -0.488 54.478 54.840 0.209 0.000 0.828 183 L CB 1.689 43.894 42.059 0.244 0.000 1.380 183 L HN 0.460 nan 8.230 nan 0.000 0.425 184 S N -0.022 115.746 115.700 0.112 0.000 2.536 184 S HA 0.755 5.225 4.470 -0.000 0.000 0.287 184 S C -0.961 173.745 174.600 0.176 0.000 1.101 184 S CA -0.643 57.606 58.200 0.081 0.000 0.950 184 S CB 1.635 64.794 63.200 -0.067 0.000 1.056 184 S HN 0.827 nan 8.310 nan 0.000 0.481 185 S N 2.243 118.085 115.700 0.237 0.000 2.756 185 S HA 0.660 5.130 4.470 -0.000 0.000 0.303 185 S C -0.977 173.870 174.600 0.411 0.000 1.135 185 S CA -0.468 57.961 58.200 0.382 0.000 1.066 185 S CB 0.198 63.671 63.200 0.456 0.000 1.008 185 S HN 0.476 nan 8.310 nan 0.000 0.482 186 V N 4.281 124.354 119.914 0.264 0.000 2.715 186 V HA 0.717 4.836 4.120 -0.000 0.000 0.310 186 V C -0.273 175.723 176.094 -0.162 0.000 1.054 186 V CA -0.871 61.462 62.300 0.055 0.000 0.928 186 V CB 1.805 33.673 31.823 0.075 0.000 1.007 186 V HN 0.624 nan 8.190 nan 0.000 0.437 187 V N 2.923 122.581 119.914 -0.427 0.000 2.407 187 V HA 0.480 4.600 4.120 -0.000 0.000 0.291 187 V C 0.047 175.948 176.094 -0.322 0.000 1.018 187 V CA 0.008 62.027 62.300 -0.469 0.000 0.842 187 V CB 2.145 33.475 31.823 -0.821 0.000 0.996 187 V HN 1.051 nan 8.190 nan 0.000 0.426 188 T N 7.002 121.446 114.554 -0.182 0.000 2.723 188 T HA 0.487 4.837 4.350 -0.000 0.000 0.297 188 T C -0.162 174.455 174.700 -0.138 0.000 0.925 188 T CA -0.133 61.888 62.100 -0.132 0.000 1.030 188 T CB 0.778 69.613 68.868 -0.055 0.000 0.905 188 T HN 0.911 nan 8.240 nan 0.000 0.502 189 V N 1.486 121.303 119.914 -0.162 0.000 2.815 189 V HA 0.774 4.894 4.120 -0.000 0.000 0.314 189 V C -2.901 173.156 176.094 -0.061 0.000 1.064 189 V CA -3.428 58.802 62.300 -0.116 0.000 0.952 189 V CB 1.692 33.398 31.823 -0.196 0.000 1.020 189 V HN 0.421 nan 8.190 nan 0.000 0.439 190 P HA 0.179 nan 4.420 nan 0.000 0.276 190 P C 0.985 178.286 177.300 0.002 0.000 1.253 190 P CA 0.280 63.376 63.100 -0.006 0.000 0.766 190 P CB 1.195 32.900 31.700 0.008 0.000 0.845 191 S N 1.648 117.344 115.700 -0.006 0.000 2.493 191 S HA -0.165 4.305 4.470 -0.000 0.000 0.243 191 S C 1.574 176.183 174.600 0.015 0.000 0.991 191 S CA 1.324 59.522 58.200 -0.003 0.000 0.957 191 S CB -1.082 62.113 63.200 -0.008 0.000 0.756 191 S HN 0.353 nan 8.310 nan 0.000 0.521 192 S N 1.417 117.128 115.700 0.019 0.000 2.399 192 S HA -0.078 4.392 4.470 -0.000 0.000 0.231 192 S C 2.036 176.661 174.600 0.041 0.000 1.022 192 S CA 1.258 59.473 58.200 0.025 0.000 0.983 192 S CB -0.623 62.589 63.200 0.021 0.000 0.803 192 S HN 0.711 nan 8.310 nan 0.000 0.480 193 S N 0.462 116.197 115.700 0.059 0.000 2.436 193 S HA 0.097 4.567 4.470 -0.000 0.000 0.228 193 S C 0.622 175.304 174.600 0.137 0.000 1.014 193 S CA -0.106 58.151 58.200 0.096 0.000 0.950 193 S CB -0.330 62.956 63.200 0.144 0.000 0.784 193 S HN 0.322 nan 8.310 nan 0.000 0.504 194 L N 2.275 123.571 121.223 0.122 0.000 2.597 194 L HA 0.412 4.751 4.340 -0.000 0.000 0.271 194 L C 1.189 178.123 176.870 0.106 0.000 1.157 194 L CA 1.268 56.189 54.840 0.134 0.000 0.928 194 L CB -0.215 41.872 42.059 0.047 0.000 1.216 194 L HN 0.392 nan 8.230 nan 0.000 0.481 195 G N 2.386 111.263 108.800 0.129 0.000 2.284 195 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.230 195 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.230 195 G C 0.922 175.855 174.900 0.056 0.000 1.021 195 G CA 0.425 45.573 45.100 0.079 0.000 0.619 195 G HN 0.589 nan 8.290 nan 0.000 0.510 196 T N 0.047 114.634 114.554 0.055 0.000 3.055 196 T HA 0.303 4.653 4.350 -0.000 0.000 0.265 196 T C 0.936 175.638 174.700 0.004 0.000 1.111 196 T CA 1.714 63.831 62.100 0.029 0.000 1.118 196 T CB 0.352 69.237 68.868 0.028 0.000 0.909 196 T HN 0.654 nan 8.240 nan 0.000 0.501 197 Q N 0.025 119.825 119.800 0.000 0.000 2.528 197 Q HA 0.492 4.832 4.340 -0.000 0.000 0.289 197 Q C -1.425 174.454 176.000 -0.202 0.000 1.091 197 Q CA -0.615 55.112 55.803 -0.127 0.000 0.797 197 Q CB 2.428 31.045 28.738 -0.202 0.000 1.466 197 Q HN 0.125 nan 8.270 nan 0.000 0.436 198 T N 0.940 115.291 114.554 -0.337 0.000 2.807 198 T HA 0.607 4.957 4.350 -0.000 0.000 0.279 198 T C -1.809 172.681 174.700 -0.350 0.000 0.993 198 T CA -0.178 61.787 62.100 -0.225 0.000 0.970 198 T CB 0.274 69.096 68.868 -0.076 0.000 0.950 198 T HN 0.397 nan 8.240 nan 0.000 0.441 199 Y N 4.825 125.202 120.300 0.127 0.000 2.326 199 Y HA 0.642 5.192 4.550 -0.000 0.000 0.331 199 Y C 0.086 176.158 175.900 0.286 0.000 0.962 199 Y CA -0.994 57.245 58.100 0.231 0.000 1.167 199 Y CB 1.279 39.870 38.460 0.218 0.000 1.148 199 Y HN 0.492 nan 8.280 nan 0.000 0.463 200 I N 3.785 124.585 120.570 0.383 0.000 2.498 200 I HA 0.391 4.561 4.170 -0.000 0.000 0.290 200 I C -0.585 175.489 176.117 -0.071 0.000 1.032 200 I CA -0.962 60.433 61.300 0.159 0.000 1.073 200 I CB 1.497 39.530 38.000 0.054 0.000 1.251 200 I HN 0.660 nan 8.210 nan 0.000 0.426 201 c N 3.941 122.253 118.600 -0.480 0.000 2.369 201 c HA 0.538 5.108 4.570 -0.000 0.000 0.358 201 c C -0.232 173.556 174.090 -0.503 0.000 1.274 201 c CA -0.754 54.955 56.329 -1.035 0.000 1.935 201 c CB -0.021 41.559 42.510 -1.551 0.000 2.431 201 c HN 0.699 nan 8.230 nan 0.000 0.545 202 N N 3.215 121.660 118.700 -0.424 0.000 2.457 202 N HA 0.443 5.183 4.740 -0.000 0.000 0.250 202 N C -0.994 174.379 175.510 -0.228 0.000 0.982 202 N CA -0.227 52.678 53.050 -0.242 0.000 0.941 202 N CB 1.853 40.246 38.487 -0.157 0.000 1.120 202 N HN 0.661 nan 8.380 nan 0.000 0.505 203 V N 2.354 122.153 119.914 -0.191 0.000 2.409 203 V HA 0.325 4.445 4.120 -0.000 0.000 0.291 203 V C -0.109 175.911 176.094 -0.124 0.000 1.020 203 V CA -0.840 61.355 62.300 -0.175 0.000 0.848 203 V CB 1.357 33.066 31.823 -0.190 0.000 0.990 203 V HN 0.586 nan 8.190 nan 0.000 0.430 204 N N 2.129 120.764 118.700 -0.109 0.000 2.442 204 N HA 0.323 5.063 4.740 -0.000 0.000 0.274 204 N C -0.950 174.540 175.510 -0.033 0.000 1.002 204 N CA -0.469 52.540 53.050 -0.067 0.000 0.910 204 N CB 0.997 39.445 38.487 -0.065 0.000 1.244 204 N HN 0.735 nan 8.380 nan 0.000 0.492 205 H N 2.857 121.840 119.070 -0.145 0.000 2.486 205 H HA 0.301 4.857 4.556 -0.000 0.000 0.239 205 H C 1.069 176.337 175.328 -0.100 0.000 1.480 205 H CA -0.332 55.622 56.048 -0.157 0.000 1.324 205 H CB 0.400 30.072 29.762 -0.150 0.000 1.486 205 H HN 0.615 nan 8.280 nan 0.000 0.544 206 K N 3.320 123.610 120.400 -0.183 0.000 2.052 206 K HA -0.133 4.187 4.320 -0.000 0.000 0.215 206 K C -0.865 175.556 176.600 -0.299 0.000 1.053 206 K CA 1.843 58.010 56.287 -0.201 0.000 0.934 206 K CB -0.505 31.921 32.500 -0.124 0.000 0.717 206 K HN 0.446 nan 8.250 nan 0.000 0.450 207 P HA -0.130 nan 4.420 nan 0.000 0.217 207 P C 0.879 177.975 177.300 -0.341 0.000 1.151 207 P CA 1.528 64.393 63.100 -0.392 0.000 0.849 207 P CB 0.059 31.537 31.700 -0.371 0.000 0.787 208 S N -2.204 113.198 115.700 -0.497 0.000 2.486 208 S HA 0.014 4.484 4.470 -0.000 0.000 0.220 208 S C 0.861 175.398 174.600 -0.105 0.000 1.011 208 S CA 0.039 58.135 58.200 -0.174 0.000 0.921 208 S CB -0.922 62.289 63.200 0.018 0.000 0.785 208 S HN 0.306 nan 8.310 nan 0.000 0.517 209 N N 1.238 119.851 118.700 -0.145 0.000 2.780 209 N HA -0.144 4.596 4.740 -0.000 0.000 0.248 209 N C -1.335 174.155 175.510 -0.033 0.000 1.102 209 N CA 0.399 53.403 53.050 -0.078 0.000 0.697 209 N CB -0.977 37.475 38.487 -0.057 0.000 1.028 209 N HN 0.211 nan 8.380 nan 0.000 0.554 210 T N 1.790 116.344 114.554 0.001 0.000 2.762 210 T HA 0.229 4.579 4.350 -0.000 0.000 0.303 210 T C -0.162 174.540 174.700 0.003 0.000 0.977 210 T CA -0.134 61.983 62.100 0.029 0.000 0.961 210 T CB 0.979 69.903 68.868 0.093 0.000 0.944 210 T HN 0.094 nan 8.240 nan 0.000 0.481 211 K N 2.947 123.333 120.400 -0.024 0.000 2.339 211 K HA 0.632 4.951 4.320 -0.000 0.000 0.264 211 K C -1.049 175.518 176.600 -0.055 0.000 0.986 211 K CA -0.808 55.452 56.287 -0.044 0.000 0.866 211 K CB 1.959 34.432 32.500 -0.044 0.000 1.103 211 K HN 0.275 nan 8.250 nan 0.000 0.441 212 V N 2.347 122.215 119.914 -0.077 0.000 2.638 212 V HA 0.215 4.335 4.120 -0.000 0.000 0.306 212 V C -1.053 174.975 176.094 -0.109 0.000 1.052 212 V CA -1.064 61.182 62.300 -0.089 0.000 0.885 212 V CB 2.061 33.822 31.823 -0.104 0.000 0.999 212 V HN 0.657 nan 8.190 nan 0.000 0.424 213 D N 3.261 123.605 120.400 -0.092 0.000 2.349 213 D HA 0.514 5.154 4.640 -0.000 0.000 0.232 213 D C -0.336 175.914 176.300 -0.084 0.000 1.071 213 D CA -0.496 53.444 54.000 -0.100 0.000 0.832 213 D CB 1.964 42.722 40.800 -0.070 0.000 1.086 213 D HN 0.295 nan 8.370 nan 0.000 0.504 214 K N 1.818 122.156 120.400 -0.104 0.000 2.265 214 K HA 0.394 4.714 4.320 -0.000 0.000 0.267 214 K C -0.626 175.972 176.600 -0.003 0.000 0.994 214 K CA -0.743 55.513 56.287 -0.052 0.000 0.860 214 K CB 0.700 33.165 32.500 -0.059 0.000 1.099 214 K HN 0.065 nan 8.250 nan 0.000 0.448 215 R N 1.728 122.250 120.500 0.037 0.000 2.347 215 R HA 0.259 4.598 4.340 -0.000 0.000 0.304 215 R C -0.637 175.742 176.300 0.131 0.000 1.072 215 R CA -0.350 55.803 56.100 0.088 0.000 0.980 215 R CB 0.659 31.002 30.300 0.070 0.000 0.986 215 R HN 0.217 nan 8.270 nan 0.000 0.448 216 V N 3.109 123.149 119.914 0.211 0.000 2.313 216 V HA 0.287 4.406 4.120 -0.000 0.000 0.278 216 V C 0.057 176.272 176.094 0.202 0.000 1.017 216 V CA -0.500 61.933 62.300 0.222 0.000 0.823 216 V CB 1.011 33.023 31.823 0.315 0.000 1.010 216 V HN 0.701 nan 8.190 nan 0.000 0.443 217 E N 5.870 126.154 120.200 0.141 0.000 2.238 217 E HA 0.521 4.871 4.350 -0.000 0.000 0.267 217 E C -2.603 174.048 176.600 0.085 0.000 0.887 217 E CA -2.326 54.144 56.400 0.117 0.000 0.769 217 E CB 2.497 32.253 29.700 0.092 0.000 1.187 217 E HN 0.421 nan 8.360 nan 0.000 0.416 218 P HA -0.026 nan 4.420 nan 0.000 0.264 218 P C -0.957 176.369 177.300 0.043 0.000 1.183 218 P CA 0.324 63.454 63.100 0.050 0.000 0.763 218 P CB 0.362 32.091 31.700 0.048 0.000 0.807 219 K N 1.253 121.672 120.400 0.033 0.000 2.319 219 K HA 0.114 4.433 4.320 -0.000 0.000 0.265 219 K C 1.025 177.639 176.600 0.024 0.000 1.000 219 K CA -0.105 56.199 56.287 0.027 0.000 0.943 219 K CB 0.056 32.568 32.500 0.020 0.000 0.950 219 K HN 0.319 nan 8.250 nan 0.000 0.485 220 S N 1.048 116.761 115.700 0.022 0.000 2.889 220 S HA -0.048 4.422 4.470 -0.000 0.000 0.235 220 S C 0.156 174.765 174.600 0.015 0.000 0.978 220 S CA -0.037 58.174 58.200 0.019 0.000 1.010 220 S CB -0.865 62.345 63.200 0.018 0.000 0.799 220 S HN 0.432 nan 8.310 nan 0.000 0.534 221 C N 0.000 119.309 119.300 0.014 0.000 2.653 221 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 221 C CA 0.000 59.025 59.018 0.011 0.000 1.963 221 C CB 0.000 27.745 27.740 0.009 0.000 2.134 221 C HN 0.000 nan 8.230 nan 0.000 0.568