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 1uzn_1_B DATA FIRST_RESID 9 DATA SEQUENCE AKPPFVSRSV LVTGGNRGIG LAIAQRLAAD GHKVAVTHRG SGAPKGLFGV DATA SEQUENCE EVDVTDSDAV DRAFTAVEEH QGPVEVLVSN AGLSADAFLM RMTEEKFEKV DATA SEQUENCE INANLTGAFR VAQRASRSMQ RNKFGRMIFI GSVSGLWGIG NQANYAASKA DATA SEQUENCE GVIGMARSIA RELSKANVTA NVVAPGYIDT XXXXXXXXXX XXXALQFIPA DATA SEQUENCE KRVGTPAEVA GVVSFLASED ASYISGAVIP VDGGMGMGH 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.605 177.584 0.036 0.000 1.274 9 A CA 0.000 52.053 52.037 0.026 0.000 0.836 9 A CB 0.000 19.011 19.000 0.019 0.000 0.831 10 K N 3.143 123.568 120.400 0.041 0.000 2.383 10 K HA 0.433 5.084 4.320 0.551 0.000 0.286 10 K C -1.923 174.710 176.600 0.055 0.000 1.051 10 K CA -1.146 55.175 56.287 0.056 0.000 0.974 10 K CB 0.480 33.016 32.500 0.060 0.000 0.968 10 K HN 0.489 nan 8.250 nan 0.000 0.475 11 P HA 0.173 nan 4.420 nan 0.000 0.271 11 P C -2.615 174.723 177.300 0.062 0.000 1.218 11 P CA -1.208 61.923 63.100 0.052 0.000 0.780 11 P CB -0.013 31.718 31.700 0.051 0.000 0.901 12 P HA 0.097 nan 4.420 nan 0.000 0.267 12 P C -0.299 177.048 177.300 0.078 0.000 1.200 12 P CA -0.096 63.041 63.100 0.063 0.000 0.772 12 P CB 0.164 31.883 31.700 0.031 0.000 0.855 13 F N 3.525 123.464 119.950 -0.018 0.000 2.518 13 F HA 0.254 5.111 4.527 0.550 0.000 0.359 13 F C -0.417 175.353 175.800 -0.049 0.000 1.118 13 F CA 0.228 58.208 58.000 -0.034 0.000 1.287 13 F CB 0.521 39.486 39.000 -0.060 0.000 1.132 13 F HN -0.001 nan 8.300 nan 0.000 0.587 14 V N 5.205 124.436 119.914 -1.139 0.000 2.531 14 V HA 0.211 4.661 4.120 0.551 0.000 0.301 14 V C -0.352 175.000 176.094 -1.237 0.000 1.034 14 V CA -0.986 60.807 62.300 -0.846 0.000 0.865 14 V CB 1.470 32.986 31.823 -0.511 0.000 0.995 14 V HN 0.811 nan 8.190 nan 0.000 0.424 15 S N 5.862 121.230 115.700 -0.554 0.000 2.430 15 S HA 0.338 5.139 4.470 0.551 0.000 0.282 15 S C 0.096 174.657 174.600 -0.064 0.000 1.186 15 S CA -0.582 57.534 58.200 -0.139 0.000 1.060 15 S CB -0.309 62.953 63.200 0.104 0.000 0.966 15 S HN 0.564 nan 8.310 nan 0.000 0.501 16 R N 2.669 123.259 120.500 0.149 0.000 2.536 16 R HA 0.304 4.974 4.340 0.551 0.000 0.279 16 R C 0.155 176.485 176.300 0.050 0.000 1.001 16 R CA -0.479 55.632 56.100 0.019 0.000 1.027 16 R CB 1.341 31.606 30.300 -0.058 0.000 1.096 16 R HN 0.616 nan 8.270 nan 0.000 0.502 17 S N 1.227 116.923 115.700 -0.008 0.000 2.474 17 S HA 0.270 5.071 4.470 0.551 0.000 0.276 17 S C -0.245 174.344 174.600 -0.017 0.000 1.227 17 S CA -0.545 57.656 58.200 0.002 0.000 1.050 17 S CB 0.267 63.460 63.200 -0.011 0.000 0.939 17 S HN 0.271 nan 8.310 nan 0.000 0.490 18 V N 6.138 126.044 119.914 -0.014 0.000 2.555 18 V HA 0.593 5.044 4.120 0.551 0.000 0.302 18 V C -0.554 175.506 176.094 -0.057 0.000 1.038 18 V CA -0.890 61.377 62.300 -0.055 0.000 0.887 18 V CB 1.589 33.374 31.823 -0.063 0.000 0.991 18 V HN 0.837 nan 8.190 nan 0.000 0.434 19 L N 6.141 127.301 121.223 -0.106 0.000 2.349 19 L HA 0.678 5.348 4.340 0.551 0.000 0.278 19 L C -0.639 176.162 176.870 -0.116 0.000 0.996 19 L CA -0.101 54.653 54.840 -0.143 0.000 0.825 19 L CB 1.853 43.724 42.059 -0.313 0.000 1.243 19 L HN 0.440 nan 8.230 nan 0.000 0.412 20 V N 3.609 123.477 119.914 -0.076 0.000 2.328 20 V HA 0.431 4.882 4.120 0.551 0.000 0.278 20 V C 0.465 176.532 176.094 -0.045 0.000 1.021 20 V CA -0.454 61.813 62.300 -0.055 0.000 0.838 20 V CB 1.207 33.014 31.823 -0.026 0.000 0.999 20 V HN 0.862 nan 8.190 nan 0.000 0.447 21 T N 1.100 115.630 114.554 -0.041 0.000 2.907 21 T HA 0.499 5.180 4.350 0.551 0.000 0.298 21 T C 1.067 175.770 174.700 0.005 0.000 1.017 21 T CA 0.372 62.462 62.100 -0.017 0.000 1.118 21 T CB 1.231 70.100 68.868 0.002 0.000 0.948 21 T HN 1.859 nan 8.240 nan 0.000 0.531 22 G N 1.801 110.610 108.800 0.015 0.000 2.323 22 G HA2 -0.119 4.171 3.960 0.551 0.000 0.292 22 G HA3 -0.119 4.171 3.960 0.551 0.000 0.292 22 G C 0.700 175.615 174.900 0.025 0.000 1.040 22 G CA -0.056 45.062 45.100 0.029 0.000 0.942 22 G HN 1.494 nan 8.290 nan 0.000 0.506 23 G N -0.139 108.673 108.800 0.021 0.000 3.314 23 G HA2 0.269 4.560 3.960 0.551 0.000 0.238 23 G HA3 0.269 4.560 3.960 0.551 0.000 0.238 23 G C 1.124 176.028 174.900 0.007 0.000 1.184 23 G CA 0.679 45.786 45.100 0.011 0.000 0.806 23 G HN 0.769 nan 8.290 nan 0.000 0.536 24 N N -0.139 118.567 118.700 0.010 0.000 2.254 24 N HA 0.025 5.096 4.740 0.551 0.000 0.190 24 N C 0.568 176.071 175.510 -0.012 0.000 1.107 24 N CA 0.032 53.073 53.050 -0.015 0.000 0.869 24 N CB 0.404 38.873 38.487 -0.031 0.000 0.983 24 N HN 0.321 nan 8.380 nan 0.000 0.487 25 R N -2.915 117.587 120.500 0.003 0.000 2.733 25 R HA 0.692 5.362 4.340 0.551 0.000 0.272 25 R C 0.604 176.912 176.300 0.012 0.000 1.029 25 R CA -0.268 55.834 56.100 0.004 0.000 0.888 25 R CB -0.280 30.023 30.300 0.005 0.000 1.251 25 R HN 0.261 nan 8.270 nan 0.000 0.464 26 G N 0.693 109.500 108.800 0.012 0.000 2.627 26 G HA2 -0.352 3.939 3.960 0.551 0.000 0.312 26 G HA3 -0.352 3.939 3.960 0.551 0.000 0.312 26 G C 1.030 175.941 174.900 0.019 0.000 1.299 26 G CA 0.924 46.034 45.100 0.017 0.000 0.989 26 G HN 1.191 nan 8.290 nan 0.000 0.547 27 I N 1.709 122.294 120.570 0.024 0.000 2.226 27 I HA -0.073 4.427 4.170 0.551 0.000 0.245 27 I C 3.081 179.212 176.117 0.023 0.000 1.100 27 I CA 1.850 63.166 61.300 0.026 0.000 1.374 27 I CB -0.680 37.339 38.000 0.031 0.000 1.057 27 I HN 0.617 nan 8.210 nan 0.000 0.413 28 G N 0.845 109.659 108.800 0.023 0.000 2.422 28 G HA2 -0.254 4.037 3.960 0.551 0.000 0.218 28 G HA3 -0.254 4.037 3.960 0.551 0.000 0.218 28 G C 1.622 176.531 174.900 0.014 0.000 1.146 28 G CA 0.522 45.633 45.100 0.018 0.000 0.769 28 G HN 0.245 nan 8.290 nan 0.000 0.547 29 L N 1.449 122.680 121.223 0.013 0.000 2.046 29 L HA 0.174 4.845 4.340 0.551 0.000 0.208 29 L C 3.049 179.927 176.870 0.014 0.000 1.077 29 L CA 2.091 56.936 54.840 0.009 0.000 0.747 29 L CB -0.867 41.194 42.059 0.004 0.000 0.896 29 L HN 0.232 nan 8.230 nan 0.000 0.432 30 A N -0.366 122.464 122.820 0.017 0.000 1.940 30 A HA -0.203 4.447 4.320 0.551 0.000 0.219 30 A C 2.281 179.882 177.584 0.027 0.000 1.176 30 A CA 2.186 54.236 52.037 0.021 0.000 0.631 30 A CB -0.865 18.148 19.000 0.022 0.000 0.814 30 A HN 0.524 nan 8.150 nan 0.000 0.446 31 I N -0.448 120.138 120.570 0.026 0.000 2.202 31 I HA -0.242 4.259 4.170 0.551 0.000 0.242 31 I C 2.980 179.117 176.117 0.033 0.000 1.091 31 I CA 0.983 62.301 61.300 0.030 0.000 1.368 31 I CB -0.328 37.684 38.000 0.020 0.000 1.058 31 I HN 0.347 nan 8.210 nan 0.000 0.410 32 A N 0.187 123.023 122.820 0.025 0.000 1.883 32 A HA -0.267 4.383 4.320 0.551 0.000 0.217 32 A C 2.265 179.874 177.584 0.042 0.000 1.186 32 A CA 1.682 53.737 52.037 0.030 0.000 0.624 32 A CB -0.649 18.363 19.000 0.019 0.000 0.822 32 A HN 0.477 nan 8.150 nan 0.000 0.444 33 Q N -1.439 118.381 119.800 0.034 0.000 2.119 33 Q HA -0.166 4.504 4.340 0.551 0.000 0.201 33 Q C 2.343 178.368 176.000 0.042 0.000 0.972 33 Q CA 1.404 57.227 55.803 0.033 0.000 0.847 33 Q CB -0.140 28.610 28.738 0.021 0.000 0.903 33 Q HN 0.557 nan 8.270 nan 0.000 0.433 34 R N 1.314 121.842 120.500 0.048 0.000 2.066 34 R HA -0.081 4.590 4.340 0.551 0.000 0.232 34 R C 1.913 178.269 176.300 0.093 0.000 1.131 34 R CA 1.388 57.523 56.100 0.058 0.000 0.955 34 R CB -0.642 29.694 30.300 0.059 0.000 0.851 34 R HN 0.221 nan 8.270 nan 0.000 0.432 35 L N 0.016 121.311 121.223 0.120 0.000 2.131 35 L HA -0.066 4.605 4.340 0.551 0.000 0.210 35 L C 2.419 179.428 176.870 0.233 0.000 1.092 35 L CA 1.235 56.209 54.840 0.223 0.000 0.759 35 L CB -0.610 41.535 42.059 0.144 0.000 0.903 35 L HN 0.342 nan 8.230 nan 0.000 0.435 36 A N 0.005 122.903 122.820 0.130 0.000 1.930 36 A HA -0.071 4.580 4.320 0.551 0.000 0.217 36 A C 2.509 180.120 177.584 0.045 0.000 1.175 36 A CA 1.451 53.546 52.037 0.097 0.000 0.627 36 A CB -0.497 18.546 19.000 0.070 0.000 0.815 36 A HN 0.374 nan 8.150 nan 0.000 0.443 37 A N -0.138 122.698 122.820 0.028 0.000 2.014 37 A HA -0.099 4.551 4.320 0.551 0.000 0.218 37 A C 1.600 179.138 177.584 -0.075 0.000 1.163 37 A CA 1.622 53.648 52.037 -0.018 0.000 0.652 37 A CB -0.433 18.562 19.000 -0.009 0.000 0.808 37 A HN 0.410 nan 8.150 nan 0.000 0.449 38 D N -1.069 119.300 120.400 -0.052 0.000 2.264 38 D HA 0.119 5.089 4.640 0.551 0.000 0.208 38 D C 1.484 177.491 176.300 -0.489 0.000 0.966 38 D CA 1.551 55.443 54.000 -0.179 0.000 0.864 38 D CB -0.030 40.783 40.800 0.022 0.000 0.933 38 D HN 0.633 nan 8.370 nan 0.000 0.499 39 G N -0.516 108.115 108.800 -0.282 0.000 2.192 39 G HA2 -0.179 4.111 3.960 0.551 0.000 0.193 39 G HA3 -0.179 4.111 3.960 0.551 0.000 0.193 39 G C 0.229 175.155 174.900 0.044 0.000 0.999 39 G CA -0.442 44.503 45.100 -0.259 0.000 0.659 39 G HN 0.314 nan 8.290 nan 0.000 0.503 40 H N 0.632 119.860 119.070 0.263 0.000 2.603 40 H HA 0.370 5.257 4.556 0.551 0.000 0.370 40 H C 0.379 175.772 175.328 0.108 0.000 1.225 40 H CA 0.176 56.346 56.048 0.204 0.000 1.410 40 H CB 0.623 30.479 29.762 0.157 0.000 1.495 40 H HN 0.181 nan 8.280 nan 0.000 0.602 41 K N 1.517 122.045 120.400 0.213 0.000 2.263 41 K HA 0.315 4.965 4.320 0.551 0.000 0.282 41 K C -0.807 175.871 176.600 0.131 0.000 1.089 41 K CA -0.340 56.026 56.287 0.132 0.000 0.907 41 K CB 0.837 33.378 32.500 0.069 0.000 1.148 41 K HN 0.142 nan 8.250 nan 0.000 0.470 42 V N 2.835 122.831 119.914 0.137 0.000 2.347 42 V HA 0.441 4.892 4.120 0.551 0.000 0.280 42 V C -0.058 176.111 176.094 0.125 0.000 1.021 42 V CA -0.840 61.525 62.300 0.109 0.000 0.847 42 V CB 1.241 33.123 31.823 0.098 0.000 0.990 42 V HN 0.843 nan 8.190 nan 0.000 0.444 43 A N 4.956 127.840 122.820 0.108 0.000 2.325 43 A HA 0.950 5.600 4.320 0.551 0.000 0.333 43 A C -0.374 177.233 177.584 0.038 0.000 1.155 43 A CA -0.529 51.590 52.037 0.136 0.000 0.814 43 A CB 1.768 20.889 19.000 0.200 0.000 1.206 43 A HN 1.403 nan 8.150 nan 0.000 0.482 44 V N -0.449 119.472 119.914 0.011 0.000 2.962 44 V HA 0.904 5.355 4.120 0.551 0.000 0.313 44 V C -0.012 176.074 176.094 -0.013 0.000 1.099 44 V CA 0.006 62.300 62.300 -0.009 0.000 0.971 44 V CB 1.309 33.133 31.823 0.002 0.000 1.028 44 V HN 1.310 nan 8.190 nan 0.000 0.430 45 T N 0.809 115.353 114.554 -0.017 0.000 2.927 45 T HA 0.900 5.581 4.350 0.551 0.000 0.281 45 T C -0.316 174.420 174.700 0.059 0.000 0.998 45 T CA 0.381 62.462 62.100 -0.033 0.000 1.019 45 T CB 1.362 70.189 68.868 -0.069 0.000 1.061 45 T HN 1.804 nan 8.240 nan 0.000 0.518 46 H N -1.145 117.887 119.070 -0.062 0.000 2.888 46 H HA 0.689 5.575 4.556 0.550 0.000 0.267 46 H C -1.361 173.944 175.328 -0.039 0.000 1.482 46 H CA -1.477 54.543 56.048 -0.047 0.000 1.165 46 H CB 0.956 30.683 29.762 -0.059 0.000 1.866 46 H HN 0.818 nan 8.280 nan 0.000 0.599 47 R N 0.038 120.559 120.500 0.036 0.000 3.101 47 R HA 0.543 5.214 4.340 0.551 0.000 0.242 47 R C 0.116 176.477 176.300 0.101 0.000 1.831 47 R CA -0.345 55.734 56.100 -0.036 0.000 1.321 47 R CB 0.828 31.096 30.300 -0.053 0.000 1.512 47 R HN 1.367 nan 8.270 nan 0.000 0.568 48 G N 1.086 110.013 108.800 0.210 0.000 2.611 48 G HA2 -0.422 3.868 3.960 0.551 0.000 0.208 48 G HA3 -0.422 3.868 3.960 0.551 0.000 0.208 48 G C 1.363 176.323 174.900 0.101 0.000 1.201 48 G CA 0.391 45.567 45.100 0.127 0.000 0.739 48 G HN 0.671 nan 8.290 nan 0.000 0.528 49 S N 0.758 116.509 115.700 0.085 0.000 2.419 49 S HA 0.460 5.260 4.470 0.551 0.000 0.235 49 S C 2.454 176.983 174.600 -0.119 0.000 1.019 49 S CA 2.213 60.408 58.200 -0.008 0.000 0.982 49 S CB -0.364 nan 63.200 nan 0.000 0.789 49 S HN 2.786 nan 8.310 nan 0.000 0.490 50 G N -1.236 107.374 108.800 -0.316 0.000 2.662 50 G HA2 0.474 4.765 3.960 0.551 0.000 0.686 50 G HA3 0.474 4.765 3.960 0.551 0.000 0.686 50 G C -0.275 174.245 174.900 -0.634 0.000 1.271 50 G CA -0.269 44.465 45.100 -0.610 0.000 0.816 50 G HN 1.517 nan 8.290 nan 0.000 0.608 51 A N 1.427 123.902 122.820 -0.574 0.000 2.279 51 A HA 0.942 5.592 4.320 0.551 0.000 0.303 51 A C -1.065 176.413 177.584 -0.178 0.000 1.108 51 A CA -0.563 51.282 52.037 -0.321 0.000 0.830 51 A CB 0.338 19.182 19.000 -0.261 0.000 1.106 51 A HN 1.043 nan 8.150 nan 0.000 0.493 52 P HA 0.184 nan 4.420 nan 0.000 0.272 52 P C -0.709 176.560 177.300 -0.050 0.000 1.230 52 P CA -0.338 62.723 63.100 -0.066 0.000 0.788 52 P CB 0.457 32.134 31.700 -0.039 0.000 0.949 53 K N 0.391 120.771 120.400 -0.035 0.000 2.489 53 K HA 0.236 4.887 4.320 0.551 0.000 0.278 53 K C 1.282 177.881 176.600 -0.002 0.000 1.000 53 K CA 1.288 57.563 56.287 -0.019 0.000 1.012 53 K CB -0.217 32.275 32.500 -0.013 0.000 0.903 53 K HN 0.836 nan 8.250 nan 0.000 0.485 54 G N 2.382 111.190 108.800 0.013 0.000 2.399 54 G HA2 -0.251 4.040 3.960 0.551 0.000 0.216 54 G HA3 -0.251 4.040 3.960 0.551 0.000 0.216 54 G C -0.031 174.905 174.900 0.060 0.000 1.096 54 G CA -0.387 44.734 45.100 0.035 0.000 0.650 54 G HN 0.456 nan 8.290 nan 0.000 0.512 55 L N 0.896 122.145 121.223 0.044 0.000 2.325 55 L HA 0.686 5.357 4.340 0.551 0.000 0.279 55 L C 0.479 177.384 176.870 0.059 0.000 1.054 55 L CA -1.133 53.749 54.840 0.069 0.000 0.804 55 L CB 1.141 43.226 42.059 0.043 0.000 1.200 55 L HN 0.154 nan 8.230 nan 0.000 0.436 56 F N 1.485 121.377 119.950 -0.097 0.000 2.543 56 F HA 0.443 5.300 4.527 0.550 0.000 0.375 56 F C 0.691 176.409 175.800 -0.138 0.000 1.075 56 F CA -0.290 57.569 58.000 -0.235 0.000 1.225 56 F CB 0.745 39.410 39.000 -0.558 0.000 1.099 56 F HN 0.369 nan 8.300 nan 0.000 0.561 57 G N 5.152 113.528 108.800 -0.707 0.000 2.416 57 G HA2 0.592 4.882 3.960 0.551 0.000 0.329 57 G HA3 0.592 4.882 3.960 0.551 0.000 0.329 57 G C -1.690 172.869 174.900 -0.567 0.000 1.173 57 G CA -0.606 44.240 45.100 -0.423 0.000 0.929 57 G HN 0.936 nan 8.290 nan 0.000 0.475 58 V N -0.761 118.996 119.914 -0.262 0.000 2.709 58 V HA 0.631 5.082 4.120 0.551 0.000 0.308 58 V C -0.369 175.508 176.094 -0.362 0.000 1.062 58 V CA -1.240 60.900 62.300 -0.268 0.000 0.901 58 V CB 1.975 33.693 31.823 -0.177 0.000 1.003 58 V HN 0.753 nan 8.190 nan 0.000 0.425 59 E N 2.386 122.342 120.200 -0.408 0.000 2.152 59 E HA 0.594 5.274 4.350 0.551 0.000 0.285 59 E C -1.323 175.115 176.600 -0.271 0.000 1.043 59 E CA -0.268 55.803 56.400 -0.548 0.000 0.839 59 E CB 1.547 31.024 29.700 -0.372 0.000 1.069 59 E HN 0.759 nan 8.360 nan 0.000 0.399 60 V N 3.555 123.325 119.914 -0.240 0.000 2.808 60 V HA 0.187 4.637 4.120 0.551 0.000 0.308 60 V C -0.515 175.533 176.094 -0.077 0.000 1.099 60 V CA -1.126 61.110 62.300 -0.107 0.000 0.920 60 V CB 1.958 33.749 31.823 -0.052 0.000 1.014 60 V HN 0.616 nan 8.190 nan 0.000 0.425 61 D N 2.763 123.139 120.400 -0.039 0.000 2.329 61 D HA 0.262 5.232 4.640 0.551 0.000 0.232 61 D C 0.955 177.261 176.300 0.010 0.000 1.088 61 D CA -0.315 53.678 54.000 -0.013 0.000 0.835 61 D CB 2.146 42.941 40.800 -0.008 0.000 1.078 61 D HN 0.531 nan 8.370 nan 0.000 0.495 62 V N 2.199 122.126 119.914 0.022 0.000 3.383 62 V HA -0.063 4.387 4.120 0.551 0.000 0.272 62 V C 1.536 177.658 176.094 0.048 0.000 1.181 62 V CA 1.626 63.952 62.300 0.043 0.000 1.171 62 V CB -1.411 30.445 31.823 0.054 0.000 0.800 62 V HN 0.645 nan 8.190 nan 0.000 0.515 63 T N -3.764 110.812 114.554 0.037 0.000 3.129 63 T HA 0.089 4.769 4.350 0.551 0.000 0.251 63 T C 0.563 175.286 174.700 0.039 0.000 1.117 63 T CA 0.497 62.621 62.100 0.040 0.000 1.034 63 T CB -0.189 68.698 68.868 0.030 0.000 0.968 63 T HN 0.506 nan 8.240 nan 0.000 0.526 64 D N 0.800 121.221 120.400 0.034 0.000 2.472 64 D HA 0.411 5.382 4.640 0.551 0.000 0.234 64 D C 0.762 177.081 176.300 0.033 0.000 1.088 64 D CA -0.346 53.672 54.000 0.029 0.000 0.882 64 D CB 1.481 42.291 40.800 0.018 0.000 1.037 64 D HN 0.019 nan 8.370 nan 0.000 0.520 65 S N 2.285 118.007 115.700 0.036 0.000 2.400 65 S HA -0.140 4.660 4.470 0.551 0.000 0.232 65 S C 1.187 175.796 174.600 0.015 0.000 1.025 65 S CA 0.860 59.076 58.200 0.027 0.000 0.993 65 S CB 0.166 63.389 63.200 0.039 0.000 0.808 65 S HN 0.556 nan 8.310 nan 0.000 0.478 66 D N 1.414 121.826 120.400 0.019 0.000 2.149 66 D HA 0.077 5.048 4.640 0.551 0.000 0.201 66 D C 2.112 178.427 176.300 0.025 0.000 0.972 66 D CA 1.040 55.050 54.000 0.017 0.000 0.835 66 D CB -0.364 40.445 40.800 0.016 0.000 0.966 66 D HN 0.398 nan 8.370 nan 0.000 0.476 67 A N 0.714 123.549 122.820 0.025 0.000 1.969 67 A HA -0.084 4.567 4.320 0.551 0.000 0.218 67 A C 2.462 180.077 177.584 0.051 0.000 1.169 67 A CA 0.793 52.845 52.037 0.026 0.000 0.635 67 A CB -0.500 18.505 19.000 0.009 0.000 0.810 67 A HN 0.122 nan 8.150 nan 0.000 0.445 68 V N 0.425 120.378 119.914 0.065 0.000 2.427 68 V HA -0.219 4.232 4.120 0.551 0.000 0.248 68 V C 2.326 178.523 176.094 0.172 0.000 1.051 68 V CA 2.308 64.686 62.300 0.130 0.000 1.048 68 V CB -0.672 31.204 31.823 0.089 0.000 0.666 68 V HN 0.706 nan 8.190 nan 0.000 0.456 69 D N 1.096 121.536 120.400 0.067 0.000 2.104 69 D HA -0.237 4.733 4.640 0.551 0.000 0.194 69 D C 2.278 178.643 176.300 0.107 0.000 0.994 69 D CA 1.744 55.772 54.000 0.046 0.000 0.830 69 D CB -0.172 40.631 40.800 0.005 0.000 0.959 69 D HN 0.543 nan 8.370 nan 0.000 0.452 70 R N -0.107 120.446 120.500 0.088 0.000 2.299 70 R HA 0.295 4.965 4.340 0.551 0.000 0.197 70 R C 1.873 178.235 176.300 0.103 0.000 0.971 70 R CA 0.777 56.928 56.100 0.085 0.000 1.030 70 R CB -0.065 30.267 30.300 0.053 0.000 0.932 70 R HN 0.132 nan 8.270 nan 0.000 0.477 71 A N 1.333 124.228 122.820 0.125 0.000 1.874 71 A HA 0.012 4.663 4.320 0.551 0.000 0.214 71 A C 1.695 179.351 177.584 0.120 0.000 1.189 71 A CA 0.572 52.665 52.037 0.094 0.000 0.615 71 A CB -0.563 18.469 19.000 0.054 0.000 0.830 71 A HN 0.260 nan 8.150 nan 0.000 0.443 72 F N 1.078 121.044 119.950 0.027 0.000 2.126 72 F HA -0.171 4.686 4.527 0.550 0.000 0.299 72 F C 2.788 178.612 175.800 0.039 0.000 1.096 72 F CA 2.040 60.057 58.000 0.028 0.000 1.255 72 F CB -0.825 38.176 39.000 0.003 0.000 0.997 72 F HN 0.156 nan 8.300 nan 0.000 0.479 73 T N -0.277 114.408 114.554 0.218 0.000 2.708 73 T HA -0.224 4.456 4.350 0.551 0.000 0.266 73 T C 2.278 177.046 174.700 0.113 0.000 1.037 73 T CA 1.422 63.602 62.100 0.133 0.000 1.146 73 T CB -0.763 68.165 68.868 0.099 0.000 0.865 73 T HN 0.300 nan 8.240 nan 0.000 0.435 74 A N 0.832 123.730 122.820 0.131 0.000 1.940 74 A HA -0.074 4.576 4.320 0.551 0.000 0.219 74 A C 2.572 180.265 177.584 0.181 0.000 1.176 74 A CA 1.461 53.600 52.037 0.170 0.000 0.631 74 A CB -0.974 18.148 19.000 0.204 0.000 0.814 74 A HN 0.376 nan 8.150 nan 0.000 0.446 75 V N -0.288 119.719 119.914 0.154 0.000 2.453 75 V HA -0.199 4.251 4.120 0.551 0.000 0.247 75 V C 2.458 178.556 176.094 0.008 0.000 1.048 75 V CA 1.980 64.328 62.300 0.079 0.000 1.049 75 V CB -0.603 31.222 31.823 0.004 0.000 0.672 75 V HN 0.667 nan 8.190 nan 0.000 0.457 76 E N 0.164 120.387 120.200 0.039 0.000 2.153 76 E HA -0.195 4.485 4.350 0.551 0.000 0.194 76 E C 2.316 178.911 176.600 -0.009 0.000 0.988 76 E CA 1.527 57.943 56.400 0.026 0.000 0.811 76 E CB 0.125 29.861 29.700 0.061 0.000 0.746 76 E HN 0.636 nan 8.360 nan 0.000 0.466 77 E N -1.094 119.105 120.200 -0.002 0.000 2.107 77 E HA -0.156 4.524 4.350 0.551 0.000 0.191 77 E C 1.740 178.289 176.600 -0.085 0.000 0.982 77 E CA 1.300 57.687 56.400 -0.023 0.000 0.809 77 E CB -0.468 29.240 29.700 0.013 0.000 0.756 77 E HN 0.531 nan 8.360 nan 0.000 0.459 78 H N 0.791 119.701 119.070 -0.267 0.000 2.343 78 H HA 0.015 4.901 4.556 0.551 0.000 0.303 78 H C 1.900 177.039 175.328 -0.315 0.000 1.068 78 H CA 2.006 57.780 56.048 -0.456 0.000 1.359 78 H CB 0.296 29.358 29.762 -1.167 0.000 1.402 78 H HN 0.342 nan 8.280 nan 0.000 0.515 79 Q N -1.050 118.611 119.800 -0.231 0.000 2.023 79 Q HA 0.295 4.965 4.340 0.551 0.000 0.211 79 Q C 0.038 175.982 176.000 -0.093 0.000 0.787 79 Q CA -0.148 55.540 55.803 -0.191 0.000 1.035 79 Q CB 1.062 29.754 28.738 -0.077 0.000 1.221 79 Q HN 0.442 nan 8.270 nan 0.000 0.443 80 G N 2.171 110.928 108.800 -0.072 0.000 2.690 80 G HA2 -0.128 4.162 3.960 0.551 0.000 0.686 80 G HA3 -0.128 4.162 3.960 0.551 0.000 0.686 80 G C -2.924 171.972 174.900 -0.006 0.000 1.277 80 G CA -0.578 44.499 45.100 -0.038 0.000 0.799 80 G HN 0.112 nan 8.290 nan 0.000 0.613 81 P HA 0.276 nan 4.420 nan 0.000 0.266 81 P C 0.702 178.037 177.300 0.060 0.000 1.195 81 P CA -0.061 63.073 63.100 0.058 0.000 0.768 81 P CB 0.695 32.432 31.700 0.061 0.000 0.838 82 V N 4.070 124.041 119.914 0.094 0.000 2.509 82 V HA -0.086 4.364 4.120 0.551 0.000 0.297 82 V C 1.699 177.853 176.094 0.099 0.000 1.014 82 V CA 1.076 63.414 62.300 0.065 0.000 1.127 82 V CB -0.636 31.220 31.823 0.055 0.000 0.925 82 V HN 0.606 nan 8.190 nan 0.000 0.480 83 E N 3.153 123.401 120.200 0.080 0.000 2.244 83 E HA 0.136 4.816 4.350 0.551 0.000 0.196 83 E C -0.192 176.513 176.600 0.175 0.000 0.939 83 E CA 0.287 56.791 56.400 0.174 0.000 0.884 83 E CB 0.929 30.705 29.700 0.127 0.000 0.850 83 E HN 0.537 nan 8.360 nan 0.000 0.481 84 V N 2.462 122.409 119.914 0.056 0.000 2.444 84 V HA 0.272 4.722 4.120 0.551 0.000 0.294 84 V C -0.976 175.075 176.094 -0.072 0.000 1.022 84 V CA -0.782 61.503 62.300 -0.025 0.000 0.850 84 V CB 1.701 33.469 31.823 -0.092 0.000 0.992 84 V HN 0.078 nan 8.190 nan 0.000 0.426 85 L N 7.006 128.168 121.223 -0.102 0.000 2.305 85 L HA 0.729 5.399 4.340 0.551 0.000 0.284 85 L C -0.610 176.135 176.870 -0.209 0.000 1.013 85 L CA -0.008 54.756 54.840 -0.126 0.000 0.819 85 L CB 1.811 43.827 42.059 -0.072 0.000 1.227 85 L HN 0.416 nan 8.230 nan 0.000 0.417 86 V N 4.224 124.038 119.914 -0.168 0.000 2.313 86 V HA 0.371 4.821 4.120 0.551 0.000 0.278 86 V C 0.284 176.300 176.094 -0.131 0.000 1.017 86 V CA -0.401 61.801 62.300 -0.164 0.000 0.823 86 V CB 1.062 32.826 31.823 -0.098 0.000 1.010 86 V HN 0.848 nan 8.190 nan 0.000 0.443 87 S N 4.336 119.931 115.700 -0.174 0.000 2.473 87 S HA 0.218 5.019 4.470 0.551 0.000 0.312 87 S C 0.980 175.599 174.600 0.031 0.000 1.087 87 S CA -0.361 57.815 58.200 -0.041 0.000 1.077 87 S CB -0.163 63.054 63.200 0.028 0.000 1.065 87 S HN 0.832 nan 8.310 nan 0.000 0.510 88 N N 3.812 122.527 118.700 0.026 0.000 2.397 88 N HA 0.114 5.184 4.740 0.551 0.000 0.190 88 N C 0.538 176.078 175.510 0.051 0.000 1.099 88 N CA 0.019 53.092 53.050 0.039 0.000 0.876 88 N CB 0.179 38.680 38.487 0.023 0.000 1.143 88 N HN 0.635 nan 8.380 nan 0.000 0.468 89 A N 0.897 123.746 122.820 0.048 0.000 2.537 89 A HA 0.485 5.136 4.320 0.551 0.000 0.260 89 A C 0.575 178.192 177.584 0.056 0.000 1.082 89 A CA 0.713 52.779 52.037 0.048 0.000 0.765 89 A CB -0.355 18.669 19.000 0.041 0.000 1.019 89 A HN 0.452 nan 8.150 nan 0.000 0.507 90 G N 0.792 109.630 108.800 0.063 0.000 2.634 90 G HA2 0.742 5.033 3.960 0.551 0.000 0.309 90 G HA3 0.742 5.033 3.960 0.551 0.000 0.309 90 G C -1.221 173.734 174.900 0.093 0.000 1.299 90 G CA -0.061 45.085 45.100 0.077 0.000 0.798 90 G HN 1.860 nan 8.290 nan 0.000 0.490 91 L N -2.449 118.854 121.223 0.135 0.000 3.020 91 L HA 0.844 5.515 4.340 0.551 0.000 0.273 91 L C -0.255 176.712 176.870 0.162 0.000 1.018 91 L CA -0.810 54.096 54.840 0.110 0.000 0.950 91 L CB 1.169 43.263 42.059 0.059 0.000 1.510 91 L HN 1.140 nan 8.230 nan 0.000 0.404 92 S N -0.785 114.946 115.700 0.052 0.000 2.677 92 S HA 1.005 5.806 4.470 0.551 0.000 0.304 92 S C -0.343 174.257 174.600 -0.001 0.000 1.108 92 S CA -0.264 57.940 58.200 0.007 0.000 0.944 92 S CB 2.033 65.088 63.200 -0.241 0.000 1.127 92 S HN 1.975 nan 8.310 nan 0.000 0.511 93 A N 1.326 124.145 122.820 -0.001 0.000 3.124 93 A HA 0.495 5.145 4.320 0.551 0.000 0.295 93 A C -1.139 176.444 177.584 -0.001 0.000 1.199 93 A CA -0.720 51.318 52.037 0.002 0.000 0.845 93 A CB -0.125 18.887 19.000 0.021 0.000 1.381 93 A HN 0.680 nan 8.150 nan 0.000 0.537 94 D N 1.532 121.912 120.400 -0.034 0.000 2.399 94 D HA 0.591 5.561 4.640 0.551 0.000 0.241 94 D C 0.424 176.700 176.300 -0.041 0.000 1.133 94 D CA 1.202 55.172 54.000 -0.050 0.000 0.890 94 D CB 1.555 42.297 40.800 -0.095 0.000 1.201 94 D HN 0.912 nan 8.370 nan 0.000 0.432 95 A N 1.156 123.946 122.820 -0.049 0.000 2.597 95 A HA 0.465 5.115 4.320 0.551 0.000 0.292 95 A C -1.042 176.506 177.584 -0.060 0.000 1.057 95 A CA -0.879 51.133 52.037 -0.041 0.000 0.674 95 A CB 0.386 19.423 19.000 0.063 0.000 1.278 95 A HN 0.315 nan 8.150 nan 0.000 0.416 96 F N 1.046 121.014 119.950 0.030 0.000 2.629 96 F HA 0.112 4.969 4.527 0.551 0.000 0.369 96 F C 1.788 177.606 175.800 0.030 0.000 1.125 96 F CA 0.626 58.641 58.000 0.025 0.000 1.330 96 F CB 0.427 39.437 39.000 0.017 0.000 1.071 96 F HN 0.647 nan 8.300 nan 0.000 0.595 97 L N 4.108 125.455 121.223 0.206 0.000 2.013 97 L HA -0.305 4.365 4.340 0.551 0.000 0.212 97 L C 2.556 179.489 176.870 0.105 0.000 1.073 97 L CA 2.698 57.613 54.840 0.125 0.000 0.753 97 L CB -1.018 41.093 42.059 0.087 0.000 0.890 97 L HN 0.725 nan 8.230 nan 0.000 0.432 98 M N -0.717 118.948 119.600 0.107 0.000 2.159 98 M HA -0.071 4.740 4.480 0.551 0.000 0.263 98 M C 2.659 179.001 176.300 0.070 0.000 1.063 98 M CA 2.906 58.242 55.300 0.059 0.000 1.110 98 M CB -2.425 30.188 32.600 0.023 0.000 1.374 98 M HN 0.536 nan 8.290 nan 0.000 0.411 99 R N -0.145 120.429 120.500 0.125 0.000 2.276 99 R HA 0.496 5.167 4.340 0.551 0.000 0.203 99 R C 1.404 177.769 176.300 0.107 0.000 1.017 99 R CA 1.039 57.214 56.100 0.126 0.000 1.010 99 R CB -1.013 29.415 30.300 0.213 0.000 0.900 99 R HN 0.854 nan 8.270 nan 0.000 0.469 100 M N 2.374 122.038 119.600 0.107 0.000 2.216 100 M HA 0.252 5.063 4.480 0.551 0.000 0.356 100 M C -0.173 176.177 176.300 0.084 0.000 1.205 100 M CA -0.140 55.223 55.300 0.104 0.000 1.122 100 M CB 1.674 34.352 32.600 0.129 0.000 1.571 100 M HN 0.378 nan 8.290 nan 0.000 0.464 101 T N 0.145 114.753 114.554 0.090 0.000 2.928 101 T HA 0.244 4.924 4.350 0.551 0.000 0.284 101 T C 0.784 175.540 174.700 0.094 0.000 1.008 101 T CA -0.802 61.341 62.100 0.072 0.000 1.057 101 T CB 1.541 70.446 68.868 0.062 0.000 1.018 101 T HN 0.865 nan 8.240 nan 0.000 0.493 102 E N 0.540 120.776 120.200 0.059 0.000 2.114 102 E HA -0.292 4.389 4.350 0.551 0.000 0.199 102 E C 1.785 178.455 176.600 0.116 0.000 1.008 102 E CA 1.851 58.293 56.400 0.069 0.000 0.810 102 E CB -0.019 29.699 29.700 0.029 0.000 0.739 102 E HN 0.905 nan 8.360 nan 0.000 0.456 103 E N 0.298 120.549 120.200 0.085 0.000 2.051 103 E HA -0.208 4.473 4.350 0.551 0.000 0.192 103 E C 2.037 178.692 176.600 0.091 0.000 0.991 103 E CA 1.244 57.690 56.400 0.077 0.000 0.799 103 E CB 0.111 29.843 29.700 0.053 0.000 0.748 103 E HN 0.111 nan 8.360 nan 0.000 0.449 104 K N -0.384 120.076 120.400 0.101 0.000 2.097 104 K HA -0.146 4.505 4.320 0.551 0.000 0.206 104 K C 1.952 178.620 176.600 0.114 0.000 1.049 104 K CA 1.324 57.667 56.287 0.093 0.000 0.933 104 K CB -0.239 32.316 32.500 0.092 0.000 0.717 104 K HN 0.144 nan 8.250 nan 0.000 0.442 105 F N 2.193 122.157 119.950 0.024 0.000 2.084 105 F HA -0.161 4.695 4.527 0.549 0.000 0.296 105 F C 2.018 177.828 175.800 0.017 0.000 1.111 105 F CA 1.508 59.521 58.000 0.022 0.000 1.224 105 F CB 0.121 39.129 39.000 0.015 0.000 0.991 105 F HN 0.009 nan 8.300 nan 0.000 0.471 106 E N 0.143 120.485 120.200 0.235 0.000 2.150 106 E HA -0.211 4.469 4.350 0.551 0.000 0.193 106 E C 2.352 178.968 176.600 0.027 0.000 0.985 106 E CA 1.310 57.790 56.400 0.133 0.000 0.814 106 E CB -0.252 29.530 29.700 0.136 0.000 0.752 106 E HN 0.491 nan 8.360 nan 0.000 0.466 107 K N 0.941 121.355 120.400 0.024 0.000 2.097 107 K HA -0.066 4.585 4.320 0.551 0.000 0.205 107 K C 2.097 178.685 176.600 -0.020 0.000 1.050 107 K CA 1.234 57.526 56.287 0.009 0.000 0.938 107 K CB -0.959 31.554 32.500 0.021 0.000 0.718 107 K HN -0.024 nan 8.250 nan 0.000 0.442 108 V N 1.227 121.104 119.914 -0.060 0.000 2.379 108 V HA -0.163 4.287 4.120 0.551 0.000 0.245 108 V C 2.431 178.440 176.094 -0.142 0.000 1.044 108 V CA 1.185 63.435 62.300 -0.083 0.000 1.036 108 V CB -0.343 31.427 31.823 -0.089 0.000 0.664 108 V HN 0.479 nan 8.190 nan 0.000 0.453 109 I N 0.934 121.368 120.570 -0.226 0.000 2.163 109 I HA -0.223 4.278 4.170 0.551 0.000 0.243 109 I C 2.420 178.489 176.117 -0.081 0.000 1.085 109 I CA 1.823 63.006 61.300 -0.195 0.000 1.347 109 I CB -1.495 36.389 38.000 -0.194 0.000 1.044 109 I HN 0.402 nan 8.210 nan 0.000 0.408 110 N N 1.180 119.856 118.700 -0.040 0.000 2.120 110 N HA -0.111 4.960 4.740 0.551 0.000 0.188 110 N C 1.782 177.297 175.510 0.009 0.000 1.024 110 N CA 1.869 54.918 53.050 -0.002 0.000 0.852 110 N CB -0.028 38.467 38.487 0.013 0.000 1.003 110 N HN 0.333 nan 8.380 nan 0.000 0.424 111 A N 0.045 122.866 122.820 0.001 0.000 1.872 111 A HA -0.005 4.645 4.320 0.551 0.000 0.214 111 A C 1.994 179.586 177.584 0.014 0.000 1.187 111 A CA 1.327 53.373 52.037 0.015 0.000 0.614 111 A CB -0.423 18.588 19.000 0.018 0.000 0.826 111 A HN 0.340 nan 8.150 nan 0.000 0.442 112 N N -1.084 117.604 118.700 -0.020 0.000 2.368 112 N HA 0.044 5.114 4.740 0.551 0.000 0.176 112 N C 1.330 176.816 175.510 -0.040 0.000 1.021 112 N CA 1.014 54.041 53.050 -0.039 0.000 0.888 112 N CB -0.010 38.411 38.487 -0.111 0.000 0.995 112 N HN 0.406 nan 8.380 nan 0.000 0.437 113 L N -0.227 120.967 121.223 -0.049 0.000 2.453 113 L HA 0.240 4.911 4.340 0.551 0.000 0.190 113 L C 1.705 178.591 176.870 0.025 0.000 1.093 113 L CA 1.462 56.273 54.840 -0.047 0.000 0.834 113 L CB -0.979 41.026 42.059 -0.091 0.000 1.090 113 L HN -0.058 nan 8.230 nan 0.000 0.489 114 T N -0.080 114.493 114.554 0.032 0.000 2.788 114 T HA -0.073 4.608 4.350 0.551 0.000 0.268 114 T C 1.680 176.483 174.700 0.172 0.000 1.044 114 T CA 1.210 63.373 62.100 0.105 0.000 1.139 114 T CB -0.880 68.021 68.868 0.055 0.000 0.867 114 T HN 0.544 nan 8.240 nan 0.000 0.454 115 G N 1.176 110.039 108.800 0.106 0.000 2.442 115 G HA2 -0.065 4.226 3.960 0.551 0.000 0.219 115 G HA3 -0.065 4.226 3.960 0.551 0.000 0.219 115 G C 1.809 176.784 174.900 0.127 0.000 1.141 115 G CA 0.877 46.039 45.100 0.103 0.000 0.763 115 G HN 0.586 nan 8.290 nan 0.000 0.554 116 A N 0.568 123.475 122.820 0.144 0.000 1.898 116 A HA 0.074 4.724 4.320 0.551 0.000 0.216 116 A C 2.150 179.868 177.584 0.224 0.000 1.181 116 A CA 1.582 53.752 52.037 0.222 0.000 0.620 116 A CB -0.587 18.532 19.000 0.199 0.000 0.819 116 A HN 0.462 nan 8.150 nan 0.000 0.442 117 F N 1.053 121.033 119.950 0.049 0.000 2.091 117 F HA -0.234 4.623 4.527 0.549 0.000 0.299 117 F C 2.350 178.172 175.800 0.036 0.000 1.103 117 F CA 2.117 60.133 58.000 0.026 0.000 1.228 117 F CB -0.307 38.684 39.000 -0.016 0.000 0.984 117 F HN 0.131 nan 8.300 nan 0.000 0.477 118 R N 0.240 120.659 120.500 -0.135 0.000 2.083 118 R HA -0.150 4.521 4.340 0.551 0.000 0.237 118 R C 2.280 178.423 176.300 -0.262 0.000 1.137 118 R CA 2.186 58.141 56.100 -0.241 0.000 0.951 118 R CB -1.041 29.262 30.300 0.005 0.000 0.851 118 R HN 0.481 nan 8.270 nan 0.000 0.434 119 V N -1.892 117.978 119.914 -0.074 0.000 2.453 119 V HA 0.001 4.451 4.120 0.551 0.000 0.247 119 V C 2.300 178.346 176.094 -0.079 0.000 1.048 119 V CA 1.560 63.878 62.300 0.030 0.000 1.049 119 V CB -0.863 31.100 31.823 0.234 0.000 0.672 119 V HN 0.241 nan 8.190 nan 0.000 0.457 120 A N -0.213 122.574 122.820 -0.055 0.000 1.902 120 A HA -0.212 4.439 4.320 0.551 0.000 0.217 120 A C 2.347 179.805 177.584 -0.210 0.000 1.181 120 A CA 1.954 53.973 52.037 -0.031 0.000 0.623 120 A CB -0.703 18.410 19.000 0.188 0.000 0.818 120 A HN 0.568 nan 8.150 nan 0.000 0.443 121 Q N -0.230 119.305 119.800 -0.441 0.000 2.050 121 Q HA -0.219 4.452 4.340 0.551 0.000 0.202 121 Q C 2.269 178.034 176.000 -0.392 0.000 0.980 121 Q CA 2.002 57.521 55.803 -0.473 0.000 0.840 121 Q CB -0.269 27.960 28.738 -0.847 0.000 0.898 121 Q HN 0.502 nan 8.270 nan 0.000 0.424 122 R N 0.441 120.632 120.500 -0.515 0.000 2.120 122 R HA -0.024 4.646 4.340 0.551 0.000 0.234 122 R C 1.954 177.812 176.300 -0.736 0.000 1.123 122 R CA 1.651 57.348 56.100 -0.673 0.000 0.975 122 R CB -0.800 28.911 30.300 -0.981 0.000 0.866 122 R HN 0.286 nan 8.270 nan 0.000 0.446 123 A N -0.337 122.119 122.820 -0.607 0.000 1.968 123 A HA -0.090 4.560 4.320 0.551 0.000 0.217 123 A C 2.133 179.655 177.584 -0.104 0.000 1.169 123 A CA 1.463 53.378 52.037 -0.203 0.000 0.638 123 A CB -0.769 18.266 19.000 0.058 0.000 0.812 123 A HN 0.558 nan 8.150 nan 0.000 0.446 124 S N 0.422 116.043 115.700 -0.133 0.000 2.370 124 S HA -0.279 4.521 4.470 0.551 0.000 0.226 124 S C 2.102 176.671 174.600 -0.052 0.000 1.033 124 S CA 1.390 59.545 58.200 -0.075 0.000 1.011 124 S CB -0.604 62.550 63.200 -0.076 0.000 0.852 124 S HN 0.656 nan 8.310 nan 0.000 0.457 125 R N 1.016 121.475 120.500 -0.068 0.000 2.080 125 R HA -0.103 4.568 4.340 0.551 0.000 0.236 125 R C 2.547 178.837 176.300 -0.016 0.000 1.137 125 R CA 1.923 57.998 56.100 -0.041 0.000 0.943 125 R CB -0.985 29.284 30.300 -0.051 0.000 0.846 125 R HN 0.514 nan 8.270 nan 0.000 0.431 126 S N -0.197 115.499 115.700 -0.007 0.000 2.402 126 S HA -0.072 4.729 4.470 0.551 0.000 0.229 126 S C 2.026 176.649 174.600 0.039 0.000 1.021 126 S CA 1.154 59.368 58.200 0.022 0.000 0.974 126 S CB -0.047 63.180 63.200 0.045 0.000 0.800 126 S HN 0.365 nan 8.310 nan 0.000 0.484 127 M N 0.535 120.156 119.600 0.035 0.000 2.156 127 M HA -0.077 4.733 4.480 0.551 0.000 0.264 127 M C 2.465 178.780 176.300 0.025 0.000 1.067 127 M CA 1.344 56.670 55.300 0.043 0.000 1.131 127 M CB -0.375 32.232 32.600 0.012 0.000 1.368 127 M HN 0.350 nan 8.290 nan 0.000 0.416 128 Q N 0.121 119.924 119.800 0.005 0.000 2.084 128 Q HA -0.179 4.492 4.340 0.551 0.000 0.202 128 Q C 2.543 178.551 176.000 0.013 0.000 0.978 128 Q CA 2.108 57.912 55.803 0.002 0.000 0.844 128 Q CB -0.295 28.439 28.738 -0.006 0.000 0.898 128 Q HN 0.619 nan 8.270 nan 0.000 0.426 129 R N 0.955 121.464 120.500 0.015 0.000 2.115 129 R HA -0.013 4.658 4.340 0.551 0.000 0.226 129 R C 1.423 177.739 176.300 0.026 0.000 1.100 129 R CA 1.389 57.499 56.100 0.016 0.000 0.980 129 R CB -0.941 29.366 30.300 0.011 0.000 0.875 129 R HN 0.266 nan 8.270 nan 0.000 0.445 130 N N 0.078 118.803 118.700 0.042 0.000 2.336 130 N HA -0.003 5.067 4.740 0.551 0.000 0.189 130 N C -0.405 175.157 175.510 0.086 0.000 1.113 130 N CA 0.235 53.319 53.050 0.056 0.000 0.858 130 N CB 0.663 39.188 38.487 0.064 0.000 0.970 130 N HN 0.253 nan 8.380 nan 0.000 0.471 131 K N 0.010 120.453 120.400 0.072 0.000 3.077 131 K HA -0.194 4.457 4.320 0.551 0.000 0.264 131 K C -1.085 175.603 176.600 0.146 0.000 1.008 131 K CA 0.471 56.802 56.287 0.073 0.000 0.740 131 K CB -1.794 30.741 32.500 0.059 0.000 1.273 131 K HN 0.326 nan 8.250 nan 0.000 0.477 132 F N -1.139 118.802 119.950 -0.016 0.000 2.623 132 F HA 0.578 5.437 4.527 0.553 0.000 0.323 132 F C -0.147 175.638 175.800 -0.025 0.000 1.158 132 F CA 0.103 58.089 58.000 -0.023 0.000 1.030 132 F CB 1.840 40.821 39.000 -0.031 0.000 1.280 132 F HN 0.008 nan 8.300 nan 0.000 0.474 133 G N 5.033 113.443 108.800 -0.651 0.000 2.755 133 G HA2 0.574 4.865 3.960 0.551 0.000 0.297 133 G HA3 0.574 4.865 3.960 0.551 0.000 0.297 133 G C -2.272 172.313 174.900 -0.525 0.000 1.441 133 G CA -1.016 43.861 45.100 -0.373 0.000 0.964 133 G HN 0.476 nan 8.290 nan 0.000 0.540 134 R N 2.200 122.512 120.500 -0.313 0.000 2.435 134 R HA 0.378 5.049 4.340 0.551 0.000 0.308 134 R C -0.477 175.710 176.300 -0.189 0.000 0.975 134 R CA -0.605 55.342 56.100 -0.255 0.000 0.867 134 R CB 1.652 31.832 30.300 -0.201 0.000 1.171 134 R HN 0.581 nan 8.270 nan 0.000 0.470 135 M N 4.629 124.111 119.600 -0.197 0.000 2.129 135 M HA 0.511 5.322 4.480 0.551 0.000 0.348 135 M C -0.134 175.937 176.300 -0.381 0.000 1.116 135 M CA -0.351 54.752 55.300 -0.328 0.000 1.022 135 M CB 1.336 33.773 32.600 -0.271 0.000 1.599 135 M HN 0.339 nan 8.290 nan 0.000 0.449 136 I N 3.855 124.133 120.570 -0.487 0.000 2.448 136 I HA 0.381 4.881 4.170 0.551 0.000 0.281 136 I C -1.157 174.725 176.117 -0.392 0.000 1.027 136 I CA -0.378 60.742 61.300 -0.300 0.000 1.111 136 I CB 0.946 38.848 38.000 -0.163 0.000 1.236 136 I HN 0.509 nan 8.210 nan 0.000 0.452 137 F N 6.015 125.956 119.950 -0.016 0.000 2.408 137 F HA 0.431 5.289 4.527 0.551 0.000 0.344 137 F C 0.407 176.199 175.800 -0.013 0.000 1.112 137 F CA -0.837 57.155 58.000 -0.014 0.000 1.096 137 F CB 1.043 40.032 39.000 -0.019 0.000 1.129 137 F HN 0.185 nan 8.300 nan 0.000 0.486 138 I N 3.608 124.262 120.570 0.139 0.000 2.291 138 I HA 0.230 4.731 4.170 0.551 0.000 0.292 138 I C 0.824 176.984 176.117 0.073 0.000 1.064 138 I CA 0.021 61.371 61.300 0.084 0.000 1.269 138 I CB -0.102 37.931 38.000 0.056 0.000 1.418 138 I HN 0.735 nan 8.210 nan 0.000 0.485 139 G N 4.520 113.349 108.800 0.050 0.000 3.137 139 G HA2 0.477 4.767 3.960 0.551 0.000 0.163 139 G HA3 0.477 4.767 3.960 0.551 0.000 0.163 139 G C -0.424 174.468 174.900 -0.014 0.000 1.602 139 G CA -0.162 44.933 45.100 -0.009 0.000 1.067 139 G HN 0.552 nan 8.290 nan 0.000 0.568 140 S N -3.062 112.624 115.700 -0.023 0.000 2.578 140 S HA 0.176 4.976 4.470 0.551 0.000 0.285 140 S C 0.547 175.143 174.600 -0.007 0.000 1.126 140 S CA 0.204 58.409 58.200 0.010 0.000 0.878 140 S CB 1.226 64.492 63.200 0.110 0.000 1.091 140 S HN 1.082 nan 8.310 nan 0.000 0.450 141 V N 4.042 123.930 119.914 -0.044 0.000 2.370 141 V HA -0.093 4.358 4.120 0.551 0.000 0.252 141 V C 2.400 178.532 176.094 0.063 0.000 1.068 141 V CA 3.176 65.438 62.300 -0.064 0.000 1.061 141 V CB -0.634 31.048 31.823 -0.235 0.000 0.656 141 V HN 0.995 nan 8.190 nan 0.000 0.455 142 S N -0.214 115.544 115.700 0.096 0.000 2.400 142 S HA -0.120 4.681 4.470 0.551 0.000 0.232 142 S C 2.005 176.675 174.600 0.116 0.000 1.025 142 S CA 1.671 59.976 58.200 0.174 0.000 0.993 142 S CB -0.820 62.517 63.200 0.229 0.000 0.808 142 S HN 0.840 nan 8.310 nan 0.000 0.478 143 G N 1.233 110.060 108.800 0.045 0.000 2.553 143 G HA2 -0.179 4.112 3.960 0.551 0.000 0.218 143 G HA3 -0.179 4.112 3.960 0.551 0.000 0.218 143 G C 1.233 176.149 174.900 0.025 0.000 1.195 143 G CA 1.220 46.319 45.100 -0.002 0.000 0.779 143 G HN 0.559 nan 8.290 nan 0.000 0.577 144 L N -2.229 119.029 121.223 0.058 0.000 2.664 144 L HA 0.326 4.996 4.340 0.551 0.000 0.233 144 L C 2.105 179.058 176.870 0.138 0.000 1.113 144 L CA -0.407 54.470 54.840 0.062 0.000 0.896 144 L CB 0.230 42.312 42.059 0.039 0.000 1.163 144 L HN 0.345 nan 8.230 nan 0.000 0.497 145 W N 1.093 122.366 121.300 -0.045 0.000 2.588 145 W HA 0.256 5.234 4.660 0.530 0.000 0.277 145 W C 1.270 177.754 176.519 -0.058 0.000 1.221 145 W CA 0.849 58.164 57.345 -0.050 0.000 1.355 145 W CB 0.422 29.843 29.460 -0.066 0.000 1.083 145 W HN 0.090 nan 8.180 nan 0.000 0.581 146 G N 2.102 110.917 108.800 0.025 0.000 2.734 146 G HA2 -0.253 4.038 3.960 0.551 0.000 0.277 146 G HA3 -0.253 4.038 3.960 0.551 0.000 0.277 146 G C -0.356 174.421 174.900 -0.204 0.000 1.099 146 G CA -0.278 44.759 45.100 -0.105 0.000 1.218 146 G HN 0.196 nan 8.290 nan 0.000 0.554 147 I N 1.384 121.926 120.570 -0.046 0.000 2.533 147 I HA 0.326 4.826 4.170 0.551 0.000 0.284 147 I C 1.643 177.718 176.117 -0.069 0.000 1.109 147 I CA 0.357 61.623 61.300 -0.057 0.000 1.412 147 I CB 0.788 38.847 38.000 0.099 0.000 1.396 147 I HN 0.449 nan 8.210 nan 0.000 0.543 148 G N 4.352 113.086 108.800 -0.110 0.000 2.559 148 G HA2 -0.029 4.261 3.960 0.551 0.000 0.235 148 G HA3 -0.029 4.261 3.960 0.551 0.000 0.235 148 G C 0.586 175.428 174.900 -0.098 0.000 1.266 148 G CA -0.212 44.836 45.100 -0.087 0.000 0.847 148 G HN 0.901 nan 8.290 nan 0.000 0.583 149 N N -1.152 117.480 118.700 -0.112 0.000 2.800 149 N HA -0.176 4.895 4.740 0.551 0.000 0.250 149 N C 0.516 175.983 175.510 -0.073 0.000 1.078 149 N CA 1.589 54.539 53.050 -0.167 0.000 0.804 149 N CB -1.342 36.927 38.487 -0.363 0.000 1.135 149 N HN 0.947 nan 8.380 nan 0.000 0.565 150 Q N -2.285 117.510 119.800 -0.008 0.000 2.563 150 Q HA 0.725 5.395 4.340 0.551 0.000 0.367 150 Q C 0.933 176.991 176.000 0.096 0.000 0.845 150 Q CA 0.158 55.992 55.803 0.052 0.000 1.077 150 Q CB 0.695 29.479 28.738 0.076 0.000 1.409 150 Q HN 0.184 nan 8.270 nan 0.000 0.396 151 A N 2.119 125.006 122.820 0.111 0.000 1.940 151 A HA -0.310 4.340 4.320 0.551 0.000 0.219 151 A C 1.906 179.616 177.584 0.210 0.000 1.176 151 A CA 2.149 54.291 52.037 0.176 0.000 0.631 151 A CB -0.777 18.353 19.000 0.216 0.000 0.814 151 A HN 0.833 nan 8.150 nan 0.000 0.446 152 N N -2.658 116.103 118.700 0.102 0.000 2.109 152 N HA -0.199 4.871 4.740 0.551 0.000 0.188 152 N C 1.947 177.326 175.510 -0.218 0.000 1.034 152 N CA 1.353 54.205 53.050 -0.329 0.000 0.846 152 N CB -0.521 37.756 38.487 -0.351 0.000 1.010 152 N HN 0.407 nan 8.380 nan 0.000 0.425 153 Y N 1.671 121.881 120.300 -0.150 0.000 2.145 153 Y HA -0.119 4.762 4.550 0.551 0.000 0.286 153 Y C 2.775 178.625 175.900 -0.083 0.000 1.145 153 Y CA 1.658 59.693 58.100 -0.108 0.000 1.148 153 Y CB -0.578 37.843 38.460 -0.064 0.000 0.981 153 Y HN 0.238 nan 8.280 nan 0.000 0.507 154 A N 0.089 122.935 122.820 0.044 0.000 1.902 154 A HA -0.127 4.524 4.320 0.551 0.000 0.217 154 A C 2.418 179.960 177.584 -0.070 0.000 1.181 154 A CA 1.883 53.916 52.037 -0.007 0.000 0.623 154 A CB -1.489 17.542 19.000 0.051 0.000 0.818 154 A HN 0.567 nan 8.150 nan 0.000 0.443 155 A N 0.397 123.185 122.820 -0.053 0.000 1.908 155 A HA -0.139 4.512 4.320 0.551 0.000 0.218 155 A C 2.552 180.054 177.584 -0.137 0.000 1.181 155 A CA 2.566 54.572 52.037 -0.050 0.000 0.627 155 A CB -1.031 17.992 19.000 0.039 0.000 0.818 155 A HN 1.030 nan 8.150 nan 0.000 0.445 156 S N -0.450 115.109 115.700 -0.235 0.000 2.368 156 S HA -0.143 4.657 4.470 0.551 0.000 0.224 156 S C 1.848 176.296 174.600 -0.254 0.000 1.029 156 S CA 1.386 59.432 58.200 -0.257 0.000 0.988 156 S CB -0.239 62.774 63.200 -0.312 0.000 0.838 156 S HN 0.439 nan 8.310 nan 0.000 0.462 157 K N 1.812 122.019 120.400 -0.321 0.000 2.167 157 K HA 0.315 4.966 4.320 0.551 0.000 0.203 157 K C 2.449 178.953 176.600 -0.160 0.000 1.052 157 K CA 1.094 57.219 56.287 -0.269 0.000 0.956 157 K CB -1.017 31.272 32.500 -0.351 0.000 0.735 157 K HN 0.507 nan 8.250 nan 0.000 0.451 158 A N 1.136 123.880 122.820 -0.126 0.000 1.930 158 A HA -0.024 4.627 4.320 0.551 0.000 0.217 158 A C 2.450 179.975 177.584 -0.099 0.000 1.175 158 A CA 1.828 53.813 52.037 -0.087 0.000 0.627 158 A CB -1.015 17.950 19.000 -0.057 0.000 0.815 158 A HN 0.341 nan 8.150 nan 0.000 0.443 159 G N -0.421 108.313 108.800 -0.110 0.000 2.442 159 G HA2 -0.132 4.159 3.960 0.551 0.000 0.219 159 G HA3 -0.132 4.159 3.960 0.551 0.000 0.219 159 G C 1.441 176.249 174.900 -0.154 0.000 1.141 159 G CA 1.277 46.309 45.100 -0.113 0.000 0.763 159 G HN 0.331 nan 8.290 nan 0.000 0.554 160 V N 0.965 120.767 119.914 -0.186 0.000 2.626 160 V HA -0.107 4.344 4.120 0.551 0.000 0.252 160 V C 2.717 178.638 176.094 -0.290 0.000 1.067 160 V CA 1.188 63.318 62.300 -0.285 0.000 1.081 160 V CB -0.305 31.361 31.823 -0.262 0.000 0.686 160 V HN 0.399 nan 8.190 nan 0.000 0.468 161 I N 0.870 121.336 120.570 -0.173 0.000 2.179 161 I HA -0.149 4.351 4.170 0.551 0.000 0.242 161 I C 2.642 178.685 176.117 -0.123 0.000 1.088 161 I CA 1.775 63.000 61.300 -0.125 0.000 1.357 161 I CB -0.933 37.022 38.000 -0.074 0.000 1.051 161 I HN 0.388 nan 8.210 nan 0.000 0.409 162 G N 0.390 109.122 108.800 -0.113 0.000 2.440 162 G HA2 -0.303 3.988 3.960 0.551 0.000 0.218 162 G HA3 -0.303 3.988 3.960 0.551 0.000 0.218 162 G C 1.753 176.587 174.900 -0.111 0.000 1.154 162 G CA 0.742 45.785 45.100 -0.094 0.000 0.767 162 G HN 0.266 nan 8.290 nan 0.000 0.552 163 M N 0.730 120.235 119.600 -0.157 0.000 2.086 163 M HA -0.015 4.795 4.480 0.551 0.000 0.261 163 M C 2.832 179.018 176.300 -0.189 0.000 1.067 163 M CA 1.807 57.005 55.300 -0.169 0.000 1.116 163 M CB -0.138 32.330 32.600 -0.220 0.000 1.348 163 M HN 0.296 nan 8.290 nan 0.000 0.407 164 A N 0.390 123.038 122.820 -0.287 0.000 1.933 164 A HA -0.173 4.477 4.320 0.551 0.000 0.218 164 A C 2.059 179.610 177.584 -0.055 0.000 1.175 164 A CA 1.623 53.547 52.037 -0.188 0.000 0.628 164 A CB -0.631 18.268 19.000 -0.169 0.000 0.814 164 A HN 0.580 nan 8.150 nan 0.000 0.444 165 R N -0.928 119.533 120.500 -0.065 0.000 2.115 165 R HA -0.039 4.631 4.340 0.551 0.000 0.226 165 R C 2.531 178.812 176.300 -0.032 0.000 1.100 165 R CA 1.159 57.235 56.100 -0.039 0.000 0.980 165 R CB -0.306 29.970 30.300 -0.040 0.000 0.875 165 R HN 0.539 nan 8.270 nan 0.000 0.445 166 S N 0.984 116.662 115.700 -0.037 0.000 2.355 166 S HA -0.068 4.732 4.470 0.551 0.000 0.222 166 S C 1.932 176.526 174.600 -0.010 0.000 1.031 166 S CA 0.910 59.096 58.200 -0.024 0.000 0.993 166 S CB -0.046 63.138 63.200 -0.025 0.000 0.859 166 S HN 0.172 nan 8.310 nan 0.000 0.453 167 I N 1.689 122.258 120.570 -0.003 0.000 2.226 167 I HA -0.167 4.333 4.170 0.551 0.000 0.245 167 I C 2.790 178.912 176.117 0.008 0.000 1.100 167 I CA 1.153 62.464 61.300 0.018 0.000 1.374 167 I CB -0.519 37.514 38.000 0.054 0.000 1.057 167 I HN 0.367 nan 8.210 nan 0.000 0.413 168 A N 0.535 123.356 122.820 0.002 0.000 1.908 168 A HA -0.250 4.401 4.320 0.551 0.000 0.218 168 A C 2.440 180.009 177.584 -0.025 0.000 1.181 168 A CA 1.752 53.780 52.037 -0.015 0.000 0.627 168 A CB -0.637 18.351 19.000 -0.020 0.000 0.818 168 A HN 0.331 nan 8.150 nan 0.000 0.445 169 R N -0.700 119.788 120.500 -0.021 0.000 2.148 169 R HA -0.098 4.572 4.340 0.551 0.000 0.227 169 R C 2.171 178.462 176.300 -0.015 0.000 1.103 169 R CA 1.433 57.520 56.100 -0.021 0.000 0.983 169 R CB -0.120 30.169 30.300 -0.019 0.000 0.874 169 R HN 0.771 nan 8.270 nan 0.000 0.451 170 E N -0.140 120.054 120.200 -0.010 0.000 2.086 170 E HA -0.088 4.593 4.350 0.551 0.000 0.190 170 E C 1.407 178.002 176.600 -0.009 0.000 0.975 170 E CA 0.728 57.124 56.400 -0.006 0.000 0.813 170 E CB 0.272 29.973 29.700 0.000 0.000 0.768 170 E HN 0.306 nan 8.360 nan 0.000 0.457 171 L N -0.017 121.198 121.223 -0.013 0.000 2.731 171 L HA 0.177 4.848 4.340 0.551 0.000 0.240 171 L C 2.073 178.924 176.870 -0.032 0.000 1.120 171 L CA -0.059 54.770 54.840 -0.019 0.000 0.913 171 L CB 0.468 42.516 42.059 -0.019 0.000 1.213 171 L HN 0.036 nan 8.230 nan 0.000 0.515 172 S N 1.263 116.943 115.700 -0.035 0.000 2.400 172 S HA -0.208 4.593 4.470 0.551 0.000 0.232 172 S C 1.876 176.460 174.600 -0.025 0.000 1.025 172 S CA 1.771 59.944 58.200 -0.044 0.000 0.993 172 S CB -0.113 63.055 63.200 -0.054 0.000 0.808 172 S HN 0.520 nan 8.310 nan 0.000 0.478 173 K N 1.481 121.873 120.400 -0.013 0.000 2.280 173 K HA 0.087 4.738 4.320 0.551 0.000 0.202 173 K C 1.495 178.096 176.600 0.001 0.000 1.047 173 K CA 1.291 57.579 56.287 0.002 0.000 0.942 173 K CB -0.215 32.287 32.500 0.004 0.000 0.739 173 K HN 0.260 nan 8.250 nan 0.000 0.457 174 A N 1.643 124.457 122.820 -0.010 0.000 2.337 174 A HA 0.087 4.737 4.320 0.551 0.000 0.227 174 A C 0.403 177.974 177.584 -0.022 0.000 1.259 174 A CA 0.141 52.173 52.037 -0.009 0.000 0.870 174 A CB -0.557 18.436 19.000 -0.011 0.000 0.927 174 A HN 0.580 nan 8.150 nan 0.000 0.497 175 N N -1.364 117.314 118.700 -0.036 0.000 2.747 175 N HA -0.150 4.920 4.740 0.551 0.000 0.249 175 N C -0.900 174.492 175.510 -0.195 0.000 1.107 175 N CA 1.059 54.060 53.050 -0.082 0.000 0.707 175 N CB -1.726 36.746 38.487 -0.026 0.000 1.054 175 N HN 0.219 nan 8.380 nan 0.000 0.555 176 V N 1.343 121.167 119.914 -0.149 0.000 2.304 176 V HA 0.458 4.909 4.120 0.551 0.000 0.278 176 V C 0.721 176.734 176.094 -0.135 0.000 1.018 176 V CA -0.070 62.125 62.300 -0.174 0.000 0.814 176 V CB 1.165 32.927 31.823 -0.102 0.000 1.021 176 V HN 0.407 nan 8.190 nan 0.000 0.440 177 T N 1.858 116.308 114.554 -0.174 0.000 2.943 177 T HA 0.880 5.561 4.350 0.551 0.000 0.284 177 T C -0.220 174.437 174.700 -0.071 0.000 1.015 177 T CA -0.550 61.480 62.100 -0.116 0.000 1.042 177 T CB 2.187 70.973 68.868 -0.137 0.000 1.055 177 T HN 0.955 nan 8.240 nan 0.000 0.500 178 A N 2.419 125.235 122.820 -0.006 0.000 2.375 178 A HA 0.725 5.375 4.320 0.551 0.000 0.295 178 A C -0.770 176.878 177.584 0.106 0.000 1.066 178 A CA -0.928 51.172 52.037 0.104 0.000 0.722 178 A CB 0.883 20.000 19.000 0.195 0.000 1.206 178 A HN 0.796 nan 8.150 nan 0.000 0.435 179 N N 0.434 119.213 118.700 0.132 0.000 2.357 179 N HA 0.617 5.688 4.740 0.551 0.000 0.284 179 N C -1.418 174.201 175.510 0.181 0.000 1.236 179 N CA -0.377 52.734 53.050 0.102 0.000 0.774 179 N CB 2.375 40.879 38.487 0.028 0.000 1.534 179 N HN 0.318 nan 8.380 nan 0.000 0.478 180 V N 1.160 121.153 119.914 0.132 0.000 2.495 180 V HA 0.415 4.865 4.120 0.551 0.000 0.298 180 V C -0.065 176.080 176.094 0.084 0.000 1.031 180 V CA -0.810 61.571 62.300 0.135 0.000 0.871 180 V CB 1.980 33.855 31.823 0.086 0.000 0.988 180 V HN 0.336 nan 8.190 nan 0.000 0.432 181 V N 3.806 123.767 119.914 0.078 0.000 2.383 181 V HA 0.653 5.103 4.120 0.551 0.000 0.275 181 V C 0.542 176.660 176.094 0.041 0.000 1.036 181 V CA -0.290 62.045 62.300 0.057 0.000 0.889 181 V CB 1.488 33.343 31.823 0.054 0.000 0.985 181 V HN 0.994 nan 8.190 nan 0.000 0.459 182 A N 7.784 130.617 122.820 0.023 0.000 2.654 182 A HA 0.742 5.393 4.320 0.551 0.000 0.345 182 A C -2.647 174.926 177.584 -0.018 0.000 1.368 182 A CA -1.610 50.428 52.037 0.001 0.000 0.895 182 A CB 0.247 19.242 19.000 -0.008 0.000 1.143 182 A HN 0.621 nan 8.150 nan 0.000 0.490 183 P HA 0.289 nan 4.420 nan 0.000 0.271 183 P C 0.924 178.170 177.300 -0.090 0.000 1.218 183 P CA 0.222 63.303 63.100 -0.031 0.000 0.780 183 P CB 1.269 32.966 31.700 -0.006 0.000 0.901 184 G N 0.883 109.610 108.800 -0.121 0.000 3.086 184 G HA2 0.154 4.444 3.960 0.551 0.000 0.159 184 G HA3 0.154 4.444 3.960 0.551 0.000 0.159 184 G C -0.851 173.898 174.900 -0.252 0.000 1.654 184 G CA -0.319 44.639 45.100 -0.238 0.000 1.078 184 G HN 0.409 nan 8.290 nan 0.000 0.558 185 Y N 0.470 120.745 120.300 -0.043 0.000 2.436 185 Y HA 0.361 5.244 4.550 0.554 0.000 0.343 185 Y C 0.202 176.095 175.900 -0.011 0.000 1.008 185 Y CA -0.311 57.778 58.100 -0.019 0.000 1.241 185 Y CB 0.843 39.296 38.460 -0.011 0.000 1.153 185 Y HN -0.074 nan 8.280 nan 0.000 0.521 186 I N 3.488 124.136 120.570 0.131 0.000 2.436 186 I HA 0.098 4.598 4.170 0.551 0.000 0.289 186 I C -0.426 175.736 176.117 0.075 0.000 1.010 186 I CA -1.077 60.270 61.300 0.078 0.000 1.098 186 I CB 1.606 39.633 38.000 0.045 0.000 1.266 186 I HN 0.549 nan 8.210 nan 0.000 0.434 187 D N 5.595 126.029 120.400 0.057 0.000 2.348 187 D HA 0.219 5.190 4.640 0.551 0.000 0.259 187 D C 0.154 176.473 176.300 0.032 0.000 1.296 187 D CA 0.336 54.361 54.000 0.041 0.000 0.931 187 D CB 0.581 41.398 40.800 0.029 0.000 1.067 187 D HN 0.696 nan 8.370 nan 0.000 0.503 203 L N 0.998 122.213 121.223 -0.013 0.000 2.275 203 L HA -0.083 4.587 4.340 0.551 0.000 0.215 203 L C 3.193 180.068 176.870 0.008 0.000 1.119 203 L CA 1.621 56.462 54.840 0.003 0.000 0.790 203 L CB -0.387 41.659 42.059 -0.022 0.000 0.919 203 L HN 0.700 nan 8.230 nan 0.000 0.443 204 Q N -0.136 119.634 119.800 -0.050 0.000 2.170 204 Q HA -0.216 4.455 4.340 0.551 0.000 0.203 204 Q C 1.766 177.672 176.000 -0.157 0.000 0.976 204 Q CA 1.806 57.515 55.803 -0.156 0.000 0.858 204 Q CB -1.083 27.473 28.738 -0.303 0.000 0.907 204 Q HN 0.527 nan 8.270 nan 0.000 0.433 205 F N -0.213 119.805 119.950 0.113 0.000 2.802 205 F HA 0.305 5.163 4.527 0.551 0.000 0.300 205 F C 0.591 176.418 175.800 0.045 0.000 1.168 205 F CA -0.126 57.970 58.000 0.160 0.000 1.433 205 F CB 0.421 39.619 39.000 0.330 0.000 1.115 205 F HN 0.140 nan 8.300 nan 0.000 0.582 206 I N 1.041 121.702 120.570 0.152 0.000 2.359 206 I HA 0.198 4.698 4.170 0.551 0.000 0.284 206 I C -1.664 174.477 176.117 0.041 0.000 1.018 206 I CA -1.988 59.356 61.300 0.073 0.000 1.173 206 I CB 1.435 39.480 38.000 0.075 0.000 1.326 206 I HN -0.213 nan 8.210 nan 0.000 0.462 207 P HA -0.270 nan 4.420 nan 0.000 0.216 207 P C 1.504 178.811 177.300 0.013 0.000 1.154 207 P CA 1.440 64.553 63.100 0.021 0.000 0.865 207 P CB 0.302 32.012 31.700 0.017 0.000 0.789 208 A N -1.115 121.711 122.820 0.010 0.000 2.121 208 A HA -0.130 4.520 4.320 0.551 0.000 0.218 208 A C 0.822 178.411 177.584 0.009 0.000 1.154 208 A CA 1.016 53.058 52.037 0.008 0.000 0.679 208 A CB -0.807 18.197 19.000 0.006 0.000 0.795 208 A HN 0.047 nan 8.150 nan 0.000 0.458 209 K N -1.163 119.244 120.400 0.012 0.000 3.071 209 K HA -0.192 4.459 4.320 0.551 0.000 0.265 209 K C -0.076 176.529 176.600 0.007 0.000 1.060 209 K CA 1.599 57.891 56.287 0.008 0.000 0.767 209 K CB -2.005 30.495 32.500 0.001 0.000 1.241 209 K HN 1.024 nan 8.250 nan 0.000 0.486 210 R N -2.963 117.546 120.500 0.014 0.000 2.709 210 R HA 0.499 5.169 4.340 0.551 0.000 0.270 210 R C -0.148 176.169 176.300 0.030 0.000 1.038 210 R CA -0.748 55.360 56.100 0.015 0.000 0.872 210 R CB 0.997 31.303 30.300 0.011 0.000 1.259 210 R HN -0.052 nan 8.270 nan 0.000 0.473 211 V N -0.157 119.777 119.914 0.033 0.000 3.133 211 V HA 0.730 5.180 4.120 0.551 0.000 0.305 211 V C 0.674 176.794 176.094 0.043 0.000 1.084 211 V CA 0.318 62.653 62.300 0.058 0.000 1.089 211 V CB 0.931 32.791 31.823 0.061 0.000 1.073 211 V HN 0.895 nan 8.190 nan 0.000 0.477 212 G N 1.389 110.218 108.800 0.049 0.000 2.528 212 G HA2 0.581 4.872 3.960 0.551 0.000 0.289 212 G HA3 0.581 4.872 3.960 0.551 0.000 0.289 212 G C 0.005 174.923 174.900 0.031 0.000 1.192 212 G CA 0.076 45.195 45.100 0.032 0.000 0.921 212 G HN 1.354 nan 8.290 nan 0.000 0.512 213 T N -1.529 113.040 114.554 0.024 0.000 2.929 213 T HA 0.494 5.175 4.350 0.551 0.000 0.284 213 T C -1.772 172.943 174.700 0.024 0.000 1.014 213 T CA -1.641 60.472 62.100 0.023 0.000 1.051 213 T CB 2.290 71.169 68.868 0.018 0.000 1.028 213 T HN 0.132 nan 8.240 nan 0.000 0.485 214 P HA -0.116 nan 4.420 nan 0.000 0.217 214 P C 1.636 178.951 177.300 0.025 0.000 1.151 214 P CA 1.641 64.756 63.100 0.024 0.000 0.849 214 P CB -0.265 31.448 31.700 0.022 0.000 0.787 215 A N -0.247 122.586 122.820 0.023 0.000 1.972 215 A HA -0.227 4.424 4.320 0.551 0.000 0.219 215 A C 2.113 179.713 177.584 0.027 0.000 1.169 215 A CA 1.587 53.638 52.037 0.024 0.000 0.635 215 A CB -1.095 17.917 19.000 0.019 0.000 0.810 215 A HN 0.216 nan 8.150 nan 0.000 0.446 216 E N -0.424 119.790 120.200 0.024 0.000 2.150 216 E HA -0.088 4.593 4.350 0.551 0.000 0.193 216 E C 1.904 178.522 176.600 0.029 0.000 0.985 216 E CA 1.105 57.518 56.400 0.023 0.000 0.814 216 E CB -0.151 29.559 29.700 0.017 0.000 0.752 216 E HN 0.454 nan 8.360 nan 0.000 0.466 217 V N 1.271 121.203 119.914 0.030 0.000 2.323 217 V HA -0.205 4.245 4.120 0.551 0.000 0.244 217 V C 2.354 178.475 176.094 0.045 0.000 1.041 217 V CA 1.691 64.012 62.300 0.035 0.000 1.025 217 V CB -0.693 31.149 31.823 0.031 0.000 0.656 217 V HN 0.288 nan 8.190 nan 0.000 0.451 218 A N 0.792 123.638 122.820 0.043 0.000 1.978 218 A HA -0.129 4.522 4.320 0.551 0.000 0.220 218 A C 2.363 179.988 177.584 0.067 0.000 1.170 218 A CA 2.007 54.074 52.037 0.050 0.000 0.636 218 A CB -1.133 17.892 19.000 0.043 0.000 0.810 218 A HN 0.549 nan 8.150 nan 0.000 0.448 219 G N -0.861 107.978 108.800 0.065 0.000 2.421 219 G HA2 -0.015 4.275 3.960 0.551 0.000 0.217 219 G HA3 -0.015 4.275 3.960 0.551 0.000 0.217 219 G C 1.416 176.389 174.900 0.121 0.000 1.143 219 G CA 1.136 46.285 45.100 0.081 0.000 0.784 219 G HN 0.341 nan 8.290 nan 0.000 0.541 220 V N 0.605 120.587 119.914 0.113 0.000 2.453 220 V HA -0.112 4.338 4.120 0.551 0.000 0.247 220 V C 2.949 179.156 176.094 0.189 0.000 1.048 220 V CA 1.174 63.575 62.300 0.169 0.000 1.049 220 V CB -0.174 31.720 31.823 0.119 0.000 0.672 220 V HN 0.231 nan 8.190 nan 0.000 0.457 221 V N -0.196 119.785 119.914 0.112 0.000 2.427 221 V HA -0.236 4.214 4.120 0.551 0.000 0.248 221 V C 2.676 178.818 176.094 0.080 0.000 1.051 221 V CA 2.190 64.531 62.300 0.069 0.000 1.048 221 V CB -0.683 31.162 31.823 0.035 0.000 0.666 221 V HN 0.611 nan 8.190 nan 0.000 0.456 222 S N -0.068 115.706 115.700 0.123 0.000 2.365 222 S HA -0.265 4.536 4.470 0.551 0.000 0.225 222 S C 1.956 176.674 174.600 0.196 0.000 1.039 222 S CA 2.207 60.505 58.200 0.162 0.000 1.033 222 S CB -0.485 62.815 63.200 0.166 0.000 0.887 222 S HN 0.599 nan 8.310 nan 0.000 0.447 223 F N 2.140 122.137 119.950 0.078 0.000 2.095 223 F HA -0.008 4.847 4.527 0.546 0.000 0.298 223 F C 1.812 177.656 175.800 0.072 0.000 1.104 223 F CA 1.611 59.657 58.000 0.076 0.000 1.232 223 F CB -0.643 38.391 39.000 0.056 0.000 0.987 223 F HN 0.214 nan 8.300 nan 0.000 0.475 224 L N -0.005 121.065 121.223 -0.255 0.000 2.265 224 L HA -0.118 4.552 4.340 0.551 0.000 0.215 224 L C 2.464 179.201 176.870 -0.223 0.000 1.117 224 L CA 0.974 55.599 54.840 -0.358 0.000 0.782 224 L CB -0.977 40.995 42.059 -0.144 0.000 0.914 224 L HN 0.312 nan 8.230 nan 0.000 0.441 225 A N -0.758 121.998 122.820 -0.106 0.000 2.251 225 A HA 0.078 4.728 4.320 0.551 0.000 0.209 225 A C 1.313 178.920 177.584 0.039 0.000 1.187 225 A CA 0.381 52.379 52.037 -0.064 0.000 0.823 225 A CB -0.194 18.736 19.000 -0.117 0.000 0.846 225 A HN 0.408 nan 8.150 nan 0.000 0.486 226 S N -0.916 114.804 115.700 0.033 0.000 2.669 226 S HA 0.288 5.088 4.470 0.551 0.000 0.270 226 S C 0.552 175.188 174.600 0.060 0.000 1.225 226 S CA -0.385 57.888 58.200 0.121 0.000 0.991 226 S CB 0.694 63.992 63.200 0.164 0.000 0.987 226 S HN 0.245 nan 8.310 nan 0.000 0.552 227 E N 0.446 120.700 120.200 0.089 0.000 2.409 227 E HA -0.080 4.600 4.350 0.551 0.000 0.198 227 E C 0.591 177.233 176.600 0.070 0.000 1.024 227 E CA 0.617 57.062 56.400 0.075 0.000 0.861 227 E CB -0.308 29.426 29.700 0.057 0.000 0.788 227 E HN 0.629 nan 8.360 nan 0.000 0.521 228 D N 0.226 120.673 120.400 0.078 0.000 2.347 228 D HA -0.013 4.958 4.640 0.551 0.000 0.215 228 D C 1.070 177.394 176.300 0.040 0.000 0.976 228 D CA 0.412 54.486 54.000 0.123 0.000 0.884 228 D CB 0.267 41.237 40.800 0.284 0.000 0.915 228 D HN 0.085 nan 8.370 nan 0.000 0.526 229 A N 0.334 123.050 122.820 -0.172 0.000 2.460 229 A HA 0.108 4.759 4.320 0.551 0.000 0.258 229 A C 1.976 179.501 177.584 -0.098 0.000 1.300 229 A CA 0.166 52.023 52.037 -0.301 0.000 0.913 229 A CB -0.137 18.454 19.000 -0.683 0.000 1.031 229 A HN 0.110 nan 8.150 nan 0.000 0.512 230 S N -1.096 114.606 115.700 0.002 0.000 2.400 230 S HA -0.196 4.605 4.470 0.551 0.000 0.232 230 S C 1.376 176.047 174.600 0.118 0.000 1.025 230 S CA 1.289 59.515 58.200 0.042 0.000 0.993 230 S CB -0.571 62.676 63.200 0.079 0.000 0.808 230 S HN 0.550 nan 8.310 nan 0.000 0.478 231 Y N 1.844 122.136 120.300 -0.015 0.000 2.532 231 Y HA 0.521 5.404 4.550 0.555 0.000 0.283 231 Y C -0.006 175.896 175.900 0.004 0.000 1.181 231 Y CA -1.862 56.237 58.100 -0.002 0.000 1.256 231 Y CB -0.172 38.299 38.460 0.019 0.000 1.112 231 Y HN 0.220 nan 8.280 nan 0.000 0.521 232 I N 0.384 120.947 120.570 -0.011 0.000 2.321 232 I HA 0.319 4.819 4.170 0.551 0.000 0.291 232 I C -0.059 176.004 176.117 -0.089 0.000 0.998 232 I CA -0.464 60.807 61.300 -0.048 0.000 1.227 232 I CB 1.311 39.318 38.000 0.010 0.000 1.368 232 I HN -0.146 nan 8.210 nan 0.000 0.466 233 S N 3.576 119.211 115.700 -0.108 0.000 2.543 233 S HA 0.616 5.416 4.470 0.551 0.000 0.271 233 S C 0.295 174.857 174.600 -0.063 0.000 1.148 233 S CA 0.264 58.412 58.200 -0.087 0.000 0.914 233 S CB 1.593 64.726 63.200 -0.113 0.000 1.096 233 S HN 1.068 nan 8.310 nan 0.000 0.471 234 G N 1.912 110.695 108.800 -0.028 0.000 2.148 234 G HA2 -0.082 4.208 3.960 0.551 0.000 0.254 234 G HA3 -0.082 4.208 3.960 0.551 0.000 0.254 234 G C 0.327 175.224 174.900 -0.005 0.000 0.981 234 G CA 0.251 45.341 45.100 -0.017 0.000 0.670 234 G HN 1.408 nan 8.290 nan 0.000 0.528 235 A N -0.548 122.275 122.820 0.005 0.000 2.316 235 A HA 0.753 5.403 4.320 0.551 0.000 0.284 235 A C 0.240 177.845 177.584 0.034 0.000 1.115 235 A CA 0.077 52.127 52.037 0.021 0.000 0.812 235 A CB 1.404 20.424 19.000 0.033 0.000 1.064 235 A HN 1.151 nan 8.150 nan 0.000 0.489 236 V N 3.568 123.501 119.914 0.032 0.000 2.334 236 V HA 0.311 4.762 4.120 0.551 0.000 0.281 236 V C -0.349 175.768 176.094 0.039 0.000 1.016 236 V CA -0.014 62.306 62.300 0.033 0.000 0.832 236 V CB 0.806 32.640 31.823 0.019 0.000 0.999 236 V HN 0.677 nan 8.190 nan 0.000 0.439 237 I N 8.006 128.605 120.570 0.049 0.000 2.328 237 I HA 0.369 4.870 4.170 0.551 0.000 0.287 237 I C -2.239 173.897 176.117 0.031 0.000 1.012 237 I CA -1.915 59.416 61.300 0.051 0.000 1.195 237 I CB 2.218 40.270 38.000 0.086 0.000 1.350 237 I HN 0.404 nan 8.210 nan 0.000 0.464 238 P HA 0.150 nan 4.420 nan 0.000 0.281 238 P C -0.525 176.768 177.300 -0.011 0.000 1.252 238 P CA -0.229 62.864 63.100 -0.011 0.000 0.778 238 P CB 1.702 33.387 31.700 -0.025 0.000 0.895 239 V N 3.915 123.818 119.914 -0.018 0.000 2.313 239 V HA 0.191 4.642 4.120 0.551 0.000 0.262 239 V C 0.148 176.224 176.094 -0.031 0.000 1.011 239 V CA -0.117 62.175 62.300 -0.012 0.000 0.858 239 V CB 0.481 32.308 31.823 0.006 0.000 1.104 239 V HN 0.682 nan 8.190 nan 0.000 0.456 240 D N 1.110 121.483 120.400 -0.045 0.000 2.615 240 D HA 0.154 5.125 4.640 0.551 0.000 0.274 240 D C 1.210 177.476 176.300 -0.055 0.000 1.512 240 D CA 0.304 54.261 54.000 -0.072 0.000 0.803 240 D CB 0.247 40.963 40.800 -0.139 0.000 1.182 240 D HN 0.597 nan 8.370 nan 0.000 0.473 241 G N 0.479 109.260 108.800 -0.030 0.000 2.258 241 G HA2 -0.007 4.283 3.960 0.551 0.000 0.274 241 G HA3 -0.007 4.283 3.960 0.551 0.000 0.274 241 G C 1.293 176.178 174.900 -0.026 0.000 1.021 241 G CA 0.874 45.964 45.100 -0.018 0.000 0.798 241 G HN 1.499 nan 8.290 nan 0.000 0.507 242 G N -1.336 107.438 108.800 -0.042 0.000 2.176 242 G HA2 -0.317 3.974 3.960 0.551 0.000 0.253 242 G HA3 -0.317 3.974 3.960 0.551 0.000 0.253 242 G C 1.129 175.981 174.900 -0.081 0.000 0.979 242 G CA 1.414 46.489 45.100 -0.042 0.000 0.641 242 G HN 1.402 nan 8.290 nan 0.000 0.530 243 M N 0.748 120.258 119.600 -0.150 0.000 2.108 243 M HA 0.055 4.866 4.480 0.551 0.000 0.261 243 M C 2.260 178.254 176.300 -0.509 0.000 1.066 243 M CA 2.779 57.902 55.300 -0.296 0.000 1.107 243 M CB -0.259 32.097 32.600 -0.407 0.000 1.356 243 M HN 0.351 nan 8.290 nan 0.000 0.406 244 G N 0.005 108.545 108.800 -0.434 0.000 2.985 244 G HA2 0.155 4.445 3.960 0.551 0.000 0.209 244 G HA3 0.155 4.445 3.960 0.551 0.000 0.209 244 G C 0.492 175.349 174.900 -0.071 0.000 1.165 244 G CA -0.451 44.401 45.100 -0.414 0.000 0.776 244 G HN 0.350 nan 8.290 nan 0.000 0.541 245 M N 1.109 120.697 119.600 -0.021 0.000 2.261 245 M HA 0.355 5.166 4.480 0.551 0.000 0.350 245 M C 0.929 177.319 176.300 0.150 0.000 1.343 245 M CA 1.238 56.577 55.300 0.065 0.000 1.003 245 M CB 0.417 33.050 32.600 0.057 0.000 1.848 245 M HN 0.260 nan 8.290 nan 0.000 0.456 246 G N 1.198 110.087 108.800 0.149 0.000 2.367 246 G HA2 0.190 4.480 3.960 0.551 0.000 0.272 246 G HA3 0.190 4.480 3.960 0.551 0.000 0.272 246 G C -2.019 173.009 174.900 0.214 0.000 1.271 246 G CA -0.755 44.455 45.100 0.184 0.000 0.893 246 G HN 0.781 nan 8.290 nan 0.000 0.485 247 H N 0.000 119.115 119.070 0.074 0.000 2.539 247 H HA 0.000 4.569 4.556 0.022 0.000 0.296 247 H CA 0.000 56.078 56.048 0.050 0.000 1.023 247 H CB 0.000 29.785 29.762 0.038 0.000 1.292 247 H HN 0.000 nan 8.280 nan 0.000 0.496