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 1r1n_1_H DATA FIRST_RESID 1 DATA SEQUENCE DITVYNGQHK EAAQAVADAF TRATGIKVKL NSAKGDQLAG QIKEEGSRSP DATA SEQUENCE ADVFYSEQIP ALATLSAANL LEPLPASTIN ETRGKGVPVA AKKDWVALSG DATA SEQUENCE RSRVVVYDTR KLSEKDLEKS VLNYATPKWK NRIGYVPTSG AFLEQIVAIV DATA SEQUENCE KLKGEAAALK WLKGLKEYGK PYAKNSVALQ AVENGEIDAA LINNYYWHAF DATA SEQUENCE AREKGVQNVH TRLNFVRHRD PGALVTYSGA AVLKSSQNKD EAKKFVAFLA DATA SEQUENCE GKEGQRALTA VRAEYPLNPH VVSTFNLEPI AKLEAPQVSA TTVSEKEHAT DATA SEQUENCE RLLEQAGMK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.292 176.300 -0.013 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 1 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 2 I N -2.135 118.411 120.570 -0.040 0.000 2.863 2 I HA 0.816 4.986 4.170 0.000 0.000 0.311 2 I C -0.452 175.607 176.117 -0.096 0.000 1.026 2 I CA -0.668 60.585 61.300 -0.080 0.000 1.077 2 I CB 2.256 40.169 38.000 -0.146 0.000 1.262 2 I HN 0.061 nan 8.210 nan 0.000 0.461 3 T N 2.855 117.365 114.554 -0.075 0.000 2.797 3 T HA 0.574 4.924 4.350 0.000 0.000 0.279 3 T C -0.499 174.187 174.700 -0.024 0.000 0.991 3 T CA -0.437 61.650 62.100 -0.021 0.000 0.979 3 T CB 1.737 70.622 68.868 0.029 0.000 0.943 3 T HN 0.406 nan 8.240 nan 0.000 0.444 4 V N 4.249 124.187 119.914 0.039 0.000 2.443 4 V HA 0.289 4.409 4.120 0.000 0.000 0.293 4 V C -1.124 175.180 176.094 0.349 0.000 1.021 4 V CA -1.013 61.352 62.300 0.108 0.000 0.848 4 V CB 1.086 32.874 31.823 -0.058 0.000 0.998 4 V HN 0.763 nan 8.190 nan 0.000 0.424 5 Y N 3.765 124.168 120.300 0.173 0.000 2.584 5 Y HA 0.267 4.817 4.550 0.000 0.000 0.351 5 Y C 0.667 176.773 175.900 0.342 0.000 1.030 5 Y CA -0.699 57.541 58.100 0.234 0.000 1.332 5 Y CB 0.196 38.801 38.460 0.241 0.000 1.148 5 Y HN 0.712 nan 8.280 nan 0.000 0.528 6 N N 1.317 120.232 118.700 0.358 0.000 2.419 6 N HA 0.386 5.126 4.740 0.000 0.000 0.277 6 N C 0.781 176.407 175.510 0.193 0.000 1.006 6 N CA 0.031 53.263 53.050 0.305 0.000 0.923 6 N CB 1.377 40.029 38.487 0.276 0.000 1.140 6 N HN 0.669 nan 8.380 nan 0.000 0.488 7 G N 1.755 110.605 108.800 0.083 0.000 2.720 7 G HA2 -0.063 3.897 3.960 0.000 0.000 0.204 7 G HA3 -0.063 3.897 3.960 0.000 0.000 0.204 7 G C 0.470 175.324 174.900 -0.077 0.000 1.113 7 G CA 0.102 45.217 45.100 0.025 0.000 0.805 7 G HN 0.628 nan 8.290 nan 0.000 0.536 8 Q N 0.598 120.257 119.800 -0.235 0.000 2.539 8 Q HA 0.032 4.372 4.340 0.000 0.000 0.268 8 Q C 0.159 176.111 176.000 -0.080 0.000 1.109 8 Q CA -0.303 55.330 55.803 -0.283 0.000 0.968 8 Q CB 0.040 28.374 28.738 -0.674 0.000 1.309 8 Q HN 0.496 nan 8.270 nan 0.000 0.497 9 H N 2.114 121.081 119.070 -0.173 0.000 3.140 9 H HA -0.052 4.505 4.556 0.000 0.000 0.316 9 H C 0.613 175.939 175.328 -0.004 0.000 0.986 9 H CA 1.331 57.316 56.048 -0.104 0.000 1.397 9 H CB 0.619 30.274 29.762 -0.178 0.000 1.377 9 H HN 0.709 nan 8.280 nan 0.000 0.585 10 K N 3.553 123.639 120.400 -0.524 0.000 2.000 10 K HA -0.286 4.034 4.320 0.000 0.000 0.218 10 K C 1.969 178.381 176.600 -0.313 0.000 1.053 10 K CA 2.051 58.130 56.287 -0.346 0.000 0.946 10 K CB -0.166 32.164 32.500 -0.283 0.000 0.723 10 K HN 0.836 nan 8.250 nan 0.000 0.446 11 E N 0.684 120.561 120.200 -0.538 0.000 2.147 11 E HA -0.259 4.091 4.350 0.000 0.000 0.199 11 E C 1.915 178.539 176.600 0.039 0.000 1.005 11 E CA 1.346 57.671 56.400 -0.124 0.000 0.810 11 E CB -0.053 29.697 29.700 0.083 0.000 0.736 11 E HN 0.358 nan 8.360 nan 0.000 0.460 12 A N 1.230 124.108 122.820 0.097 0.000 1.855 12 A HA -0.005 4.315 4.320 0.000 0.000 0.215 12 A C 2.446 180.136 177.584 0.178 0.000 1.191 12 A CA 1.814 53.949 52.037 0.165 0.000 0.613 12 A CB -0.872 18.233 19.000 0.176 0.000 0.829 12 A HN 0.421 nan 8.150 nan 0.000 0.442 13 A N -0.764 122.186 122.820 0.217 0.000 1.972 13 A HA -0.186 4.134 4.320 0.000 0.000 0.219 13 A C 2.188 179.863 177.584 0.152 0.000 1.169 13 A CA 1.777 53.986 52.037 0.285 0.000 0.635 13 A CB -0.560 18.673 19.000 0.388 0.000 0.810 13 A HN 0.714 nan 8.150 nan 0.000 0.446 14 Q N -0.249 119.610 119.800 0.099 0.000 1.993 14 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 14 Q C 2.216 178.276 176.000 0.100 0.000 0.984 14 Q CA 1.869 57.717 55.803 0.076 0.000 0.837 14 Q CB -0.391 28.367 28.738 0.033 0.000 0.902 14 Q HN 0.547 nan 8.270 nan 0.000 0.423 15 A N 0.123 123.007 122.820 0.106 0.000 1.933 15 A HA -0.111 4.209 4.320 0.000 0.000 0.218 15 A C 2.153 179.831 177.584 0.157 0.000 1.175 15 A CA 1.555 53.662 52.037 0.117 0.000 0.628 15 A CB -0.597 18.471 19.000 0.113 0.000 0.814 15 A HN 0.339 nan 8.150 nan 0.000 0.444 16 V N -0.437 119.580 119.914 0.170 0.000 2.970 16 V HA -0.112 4.008 4.120 0.000 0.000 0.260 16 V C 2.768 179.056 176.094 0.324 0.000 1.100 16 V CA 1.426 63.860 62.300 0.224 0.000 1.122 16 V CB -0.886 31.015 31.823 0.129 0.000 0.721 16 V HN 0.610 nan 8.190 nan 0.000 0.483 17 A N -0.117 122.852 122.820 0.249 0.000 1.874 17 A HA -0.135 4.185 4.320 0.000 0.000 0.214 17 A C 2.027 179.750 177.584 0.233 0.000 1.189 17 A CA 1.406 53.602 52.037 0.266 0.000 0.615 17 A CB -0.391 18.696 19.000 0.144 0.000 0.830 17 A HN 0.485 nan 8.150 nan 0.000 0.443 18 D N 0.469 120.967 120.400 0.163 0.000 2.144 18 D HA -0.062 4.578 4.640 0.000 0.000 0.200 18 D C 2.132 178.506 176.300 0.124 0.000 0.978 18 D CA 1.371 55.438 54.000 0.111 0.000 0.833 18 D CB -0.320 40.531 40.800 0.085 0.000 0.961 18 D HN 0.419 nan 8.370 nan 0.000 0.470 19 A N 0.201 123.151 122.820 0.216 0.000 2.019 19 A HA -0.167 4.153 4.320 0.000 0.000 0.219 19 A C 1.900 179.567 177.584 0.138 0.000 1.164 19 A CA 0.880 53.095 52.037 0.295 0.000 0.644 19 A CB -0.572 18.719 19.000 0.484 0.000 0.805 19 A HN 0.219 nan 8.150 nan 0.000 0.449 20 F N 0.309 120.175 119.950 -0.139 0.000 2.243 20 F HA 0.028 4.555 4.527 0.000 0.000 0.287 20 F C 2.449 178.090 175.800 -0.265 0.000 1.067 20 F CA 1.849 59.511 58.000 -0.563 0.000 1.304 20 F CB -0.702 38.186 39.000 -0.187 0.000 1.087 20 F HN 0.148 nan 8.300 nan 0.000 0.513 21 T N 1.454 115.966 114.554 -0.070 0.000 2.685 21 T HA -0.246 4.104 4.350 0.000 0.000 0.268 21 T C 2.041 176.630 174.700 -0.186 0.000 1.034 21 T CA 2.076 64.096 62.100 -0.133 0.000 1.149 21 T CB -0.295 68.566 68.868 -0.012 0.000 0.860 21 T HN 0.274 nan 8.240 nan 0.000 0.449 22 R N 0.803 121.224 120.500 -0.132 0.000 2.080 22 R HA 0.249 4.589 4.340 0.000 0.000 0.222 22 R C 2.736 178.943 176.300 -0.155 0.000 1.107 22 R CA 0.999 57.036 56.100 -0.106 0.000 0.980 22 R CB -0.334 29.944 30.300 -0.036 0.000 0.879 22 R HN 0.313 nan 8.270 nan 0.000 0.439 23 A N 0.770 123.463 122.820 -0.212 0.000 2.216 23 A HA -0.092 4.228 4.320 0.000 0.000 0.214 23 A C 1.763 179.151 177.584 -0.327 0.000 1.160 23 A CA 1.698 53.602 52.037 -0.222 0.000 0.725 23 A CB -0.335 18.540 19.000 -0.209 0.000 0.784 23 A HN 0.528 nan 8.150 nan 0.000 0.472 24 T N -7.146 107.140 114.554 -0.447 0.000 3.340 24 T HA 0.439 4.789 4.350 0.000 0.000 0.272 24 T C 1.326 175.839 174.700 -0.312 0.000 0.965 24 T CA 1.076 62.901 62.100 -0.458 0.000 1.040 24 T CB 0.057 68.418 68.868 -0.845 0.000 1.183 24 T HN 1.662 nan 8.240 nan 0.000 0.478 25 G N 1.719 110.338 108.800 -0.300 0.000 2.135 25 G HA2 -0.090 3.870 3.960 0.000 0.000 0.183 25 G HA3 -0.090 3.870 3.960 0.000 0.000 0.183 25 G C 0.001 174.799 174.900 -0.170 0.000 1.004 25 G CA -0.049 44.942 45.100 -0.182 0.000 0.677 25 G HN 0.674 nan 8.290 nan 0.000 0.512 26 I N 1.279 121.700 120.570 -0.248 0.000 2.692 26 I HA 0.251 4.421 4.170 0.000 0.000 0.285 26 I C 0.841 176.919 176.117 -0.066 0.000 1.191 26 I CA -0.684 60.528 61.300 -0.147 0.000 1.128 26 I CB 0.759 38.667 38.000 -0.154 0.000 1.585 26 I HN 0.076 nan 8.210 nan 0.000 0.558 27 K N 2.569 122.937 120.400 -0.052 0.000 2.559 27 K HA 0.179 4.499 4.320 0.000 0.000 0.279 27 K C -0.535 176.064 176.600 -0.002 0.000 0.967 27 K CA 0.202 56.479 56.287 -0.017 0.000 1.000 27 K CB 0.791 33.278 32.500 -0.022 0.000 0.890 27 K HN 0.241 nan 8.250 nan 0.000 0.501 28 V N 3.000 122.910 119.914 -0.006 0.000 2.715 28 V HA 0.275 4.395 4.120 0.000 0.000 0.310 28 V C -0.633 175.430 176.094 -0.051 0.000 1.054 28 V CA -0.912 61.341 62.300 -0.078 0.000 0.928 28 V CB 1.587 33.294 31.823 -0.192 0.000 1.007 28 V HN 0.718 nan 8.190 nan 0.000 0.437 29 K N 4.088 124.454 120.400 -0.057 0.000 2.211 29 K HA 0.594 4.914 4.320 0.000 0.000 0.275 29 K C -1.239 175.364 176.600 0.006 0.000 1.024 29 K CA -0.083 56.197 56.287 -0.012 0.000 0.887 29 K CB 0.829 33.333 32.500 0.006 0.000 1.084 29 K HN 0.642 nan 8.250 nan 0.000 0.463 30 L N 4.665 125.901 121.223 0.023 0.000 2.283 30 L HA 0.368 4.708 4.340 0.000 0.000 0.281 30 L C -0.072 176.824 176.870 0.043 0.000 1.033 30 L CA -0.682 54.187 54.840 0.048 0.000 0.848 30 L CB 0.983 43.070 42.059 0.045 0.000 1.226 30 L HN 0.678 nan 8.230 nan 0.000 0.429 31 N N 2.297 121.033 118.700 0.059 0.000 2.527 31 N HA 0.224 4.964 4.740 0.000 0.000 0.236 31 N C -0.993 174.498 175.510 -0.032 0.000 0.999 31 N CA -0.071 52.960 53.050 -0.032 0.000 0.935 31 N CB 1.276 39.681 38.487 -0.137 0.000 1.132 31 N HN 0.436 nan 8.380 nan 0.000 0.511 32 S N 1.412 117.102 115.700 -0.017 0.000 2.525 32 S HA 0.889 5.359 4.470 0.000 0.000 0.290 32 S C -0.408 174.184 174.600 -0.013 0.000 1.152 32 S CA -0.579 57.628 58.200 0.012 0.000 1.072 32 S CB 1.596 64.809 63.200 0.022 0.000 1.027 32 S HN 0.790 nan 8.310 nan 0.000 0.500 33 A N 2.377 125.208 122.820 0.019 0.000 2.569 33 A HA 0.532 4.852 4.320 0.000 0.000 0.292 33 A C -1.413 176.209 177.584 0.064 0.000 1.032 33 A CA -1.041 51.007 52.037 0.017 0.000 0.669 33 A CB 0.550 19.533 19.000 -0.029 0.000 1.290 33 A HN 0.496 nan 8.150 nan 0.000 0.422 34 K N 0.441 120.876 120.400 0.059 0.000 2.591 34 K HA 0.019 4.339 4.320 0.000 0.000 0.280 34 K C 1.652 178.336 176.600 0.140 0.000 0.964 34 K CA 0.919 57.254 56.287 0.080 0.000 1.014 34 K CB 0.201 32.739 32.500 0.065 0.000 0.877 34 K HN 1.052 nan 8.250 nan 0.000 0.502 35 G N 2.843 111.748 108.800 0.174 0.000 2.459 35 G HA2 -0.301 3.659 3.960 0.000 0.000 0.217 35 G HA3 -0.301 3.659 3.960 0.000 0.000 0.217 35 G C 0.946 176.023 174.900 0.294 0.000 1.183 35 G CA 1.105 46.430 45.100 0.375 0.000 0.776 35 G HN 0.741 nan 8.290 nan 0.000 0.552 36 D N 0.568 121.058 120.400 0.151 0.000 2.182 36 D HA -0.163 4.477 4.640 0.000 0.000 0.201 36 D C 2.229 178.547 176.300 0.030 0.000 0.986 36 D CA 1.242 55.287 54.000 0.074 0.000 0.847 36 D CB -0.755 40.078 40.800 0.054 0.000 0.942 36 D HN 0.472 nan 8.370 nan 0.000 0.467 37 Q N -0.023 119.801 119.800 0.040 0.000 2.046 37 Q HA 0.001 4.341 4.340 0.000 0.000 0.200 37 Q C 2.651 178.639 176.000 -0.021 0.000 0.975 37 Q CA 0.779 56.587 55.803 0.009 0.000 0.836 37 Q CB -0.101 28.645 28.738 0.013 0.000 0.896 37 Q HN 0.350 nan 8.270 nan 0.000 0.428 38 L N 0.161 121.377 121.223 -0.010 0.000 2.046 38 L HA -0.176 4.164 4.340 0.000 0.000 0.208 38 L C 2.558 179.297 176.870 -0.219 0.000 1.077 38 L CA 0.951 55.757 54.840 -0.057 0.000 0.747 38 L CB -0.695 41.411 42.059 0.077 0.000 0.896 38 L HN 0.211 nan 8.230 nan 0.000 0.432 39 A N 0.555 123.156 122.820 -0.365 0.000 1.883 39 A HA -0.150 4.170 4.320 0.000 0.000 0.217 39 A C 2.417 179.907 177.584 -0.156 0.000 1.186 39 A CA 1.877 53.696 52.037 -0.363 0.000 0.624 39 A CB -1.331 17.536 19.000 -0.222 0.000 0.822 39 A HN 0.442 nan 8.150 nan 0.000 0.444 40 G N -1.012 107.737 108.800 -0.085 0.000 2.422 40 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 40 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 40 G C 1.630 176.513 174.900 -0.029 0.000 1.146 40 G CA 1.140 46.215 45.100 -0.043 0.000 0.769 40 G HN 0.659 nan 8.290 nan 0.000 0.547 41 Q N -0.049 119.738 119.800 -0.021 0.000 2.016 41 Q HA -0.054 4.286 4.340 0.000 0.000 0.200 41 Q C 2.563 178.590 176.000 0.045 0.000 0.978 41 Q CA 1.246 57.061 55.803 0.020 0.000 0.833 41 Q CB -0.244 28.513 28.738 0.032 0.000 0.895 41 Q HN 0.534 nan 8.270 nan 0.000 0.427 42 I N 0.810 121.401 120.570 0.035 0.000 2.163 42 I HA -0.297 3.874 4.170 0.000 0.000 0.243 42 I C 2.484 178.579 176.117 -0.037 0.000 1.085 42 I CA 1.272 62.559 61.300 -0.021 0.000 1.347 42 I CB -0.392 37.523 38.000 -0.142 0.000 1.044 42 I HN 0.180 nan 8.210 nan 0.000 0.408 43 K N 1.401 121.772 120.400 -0.047 0.000 2.074 43 K HA -0.264 4.056 4.320 0.000 0.000 0.209 43 K C 1.963 178.553 176.600 -0.015 0.000 1.048 43 K CA 1.903 58.171 56.287 -0.032 0.000 0.926 43 K CB -0.332 32.150 32.500 -0.031 0.000 0.713 43 K HN 0.421 nan 8.250 nan 0.000 0.444 44 E N 0.342 120.538 120.200 -0.007 0.000 2.028 44 E HA -0.201 4.149 4.350 0.000 0.000 0.191 44 E C 1.641 178.245 176.600 0.006 0.000 0.988 44 E CA 1.446 57.847 56.400 0.001 0.000 0.799 44 E CB -0.088 29.615 29.700 0.005 0.000 0.755 44 E HN 0.463 nan 8.360 nan 0.000 0.447 45 E N 0.193 120.402 120.200 0.015 0.000 2.209 45 E HA -0.073 4.277 4.350 0.000 0.000 0.196 45 E C 1.311 177.913 176.600 0.002 0.000 0.993 45 E CA 0.346 56.758 56.400 0.019 0.000 0.819 45 E CB -0.305 29.420 29.700 0.041 0.000 0.745 45 E HN 0.456 nan 8.360 nan 0.000 0.477 46 G N 1.115 109.910 108.800 -0.008 0.000 2.582 46 G HA2 -0.439 3.521 3.960 0.000 0.000 0.288 46 G HA3 -0.439 3.521 3.960 0.000 0.000 0.288 46 G C 0.985 175.874 174.900 -0.018 0.000 1.247 46 G CA 0.934 46.026 45.100 -0.013 0.000 0.972 46 G HN 0.436 nan 8.290 nan 0.000 0.557 47 S N -0.158 115.534 115.700 -0.012 0.000 2.547 47 S HA 0.030 4.500 4.470 0.000 0.000 0.235 47 S C 1.784 176.377 174.600 -0.013 0.000 0.980 47 S CA 1.500 59.692 58.200 -0.014 0.000 0.941 47 S CB -0.003 63.193 63.200 -0.007 0.000 0.763 47 S HN 0.691 nan 8.310 nan 0.000 0.532 48 R N 1.353 121.848 120.500 -0.008 0.000 2.356 48 R HA 0.281 4.622 4.340 0.000 0.000 0.234 48 R C 0.375 176.675 176.300 -0.001 0.000 0.929 48 R CA -0.024 56.075 56.100 -0.002 0.000 1.084 48 R CB 0.113 30.416 30.300 0.005 0.000 1.105 48 R HN 0.301 nan 8.270 nan 0.000 0.515 49 S N 1.227 116.915 115.700 -0.019 0.000 2.528 49 S HA 0.149 4.619 4.470 0.000 0.000 0.277 49 S C -1.619 172.946 174.600 -0.058 0.000 1.297 49 S CA -1.556 56.622 58.200 -0.036 0.000 1.052 49 S CB 0.991 64.132 63.200 -0.099 0.000 0.917 49 S HN -0.029 nan 8.310 nan 0.000 0.492 50 P HA 0.147 nan 4.420 nan 0.000 0.220 50 P C -0.050 177.192 177.300 -0.096 0.000 1.152 50 P CA 0.347 63.441 63.100 -0.011 0.000 0.812 50 P CB -0.035 31.716 31.700 0.084 0.000 0.792 51 A N 0.750 123.377 122.820 -0.321 0.000 2.565 51 A HA -0.033 4.287 4.320 0.000 0.000 0.237 51 A C 0.884 178.321 177.584 -0.245 0.000 1.053 51 A CA 0.713 52.447 52.037 -0.504 0.000 0.755 51 A CB -0.161 18.038 19.000 -1.336 0.000 0.980 51 A HN 0.067 nan 8.150 nan 0.000 0.506 52 D N 0.441 120.757 120.400 -0.139 0.000 2.455 52 D HA 0.224 4.864 4.640 0.000 0.000 0.228 52 D C -0.157 176.134 176.300 -0.015 0.000 1.070 52 D CA 0.839 54.798 54.000 -0.067 0.000 0.881 52 D CB 0.657 41.424 40.800 -0.055 0.000 1.087 52 D HN 0.268 nan 8.370 nan 0.000 0.498 53 V N 1.096 121.015 119.914 0.009 0.000 2.932 53 V HA 0.312 4.432 4.120 0.000 0.000 0.307 53 V C -1.526 174.714 176.094 0.243 0.000 1.147 53 V CA -1.038 61.341 62.300 0.133 0.000 0.951 53 V CB 2.982 34.922 31.823 0.194 0.000 1.031 53 V HN -0.088 nan 8.190 nan 0.000 0.426 54 F N 4.814 124.836 119.950 0.121 0.000 2.347 54 F HA 0.540 5.067 4.527 0.000 0.000 0.366 54 F C -0.872 175.081 175.800 0.254 0.000 1.107 54 F CA -1.462 56.637 58.000 0.165 0.000 1.058 54 F CB 0.831 39.891 39.000 0.101 0.000 1.236 54 F HN 0.569 nan 8.300 nan 0.000 0.456 55 Y N 5.316 125.532 120.300 -0.141 0.000 2.627 55 Y HA 0.369 4.919 4.550 0.000 0.000 0.347 55 Y C -0.043 175.507 175.900 -0.583 0.000 1.099 55 Y CA -0.469 57.487 58.100 -0.240 0.000 1.408 55 Y CB 0.017 38.486 38.460 0.016 0.000 1.247 55 Y HN 0.526 nan 8.280 nan 0.000 0.506 56 S N 4.003 119.169 115.700 -0.890 0.000 2.508 56 S HA 0.216 4.686 4.470 0.000 0.000 0.284 56 S C 0.777 175.067 174.600 -0.517 0.000 1.192 56 S CA -0.706 56.959 58.200 -0.890 0.000 1.070 56 S CB 0.605 63.200 63.200 -1.009 0.000 1.004 56 S HN 0.762 nan 8.310 nan 0.000 0.493 57 E N 3.792 123.773 120.200 -0.364 0.000 2.465 57 E HA 0.051 4.401 4.350 0.000 0.000 0.191 57 E C -0.071 176.433 176.600 -0.161 0.000 1.053 57 E CA -0.056 56.180 56.400 -0.274 0.000 0.869 57 E CB -0.115 29.449 29.700 -0.226 0.000 0.977 57 E HN 0.792 nan 8.360 nan 0.000 0.483 58 Q N -0.244 119.463 119.800 -0.156 0.000 2.345 58 Q HA 0.358 4.698 4.340 0.000 0.000 0.275 58 Q C 0.119 176.021 176.000 -0.162 0.000 1.063 58 Q CA -0.835 54.910 55.803 -0.096 0.000 0.819 58 Q CB 1.322 30.038 28.738 -0.036 0.000 1.356 58 Q HN -0.160 nan 8.270 nan 0.000 0.418 59 I N 1.618 122.084 120.570 -0.174 0.000 2.716 59 I HA -0.027 4.143 4.170 0.000 0.000 0.259 59 I C -0.733 175.196 176.117 -0.313 0.000 1.172 59 I CA -0.296 60.785 61.300 -0.365 0.000 1.478 59 I CB -1.651 36.160 38.000 -0.314 0.000 1.104 59 I HN 0.629 nan 8.210 nan 0.000 0.439 60 P HA -0.045 nan 4.420 nan 0.000 0.223 60 P C 1.428 178.697 177.300 -0.051 0.000 1.151 60 P CA 1.202 64.252 63.100 -0.083 0.000 0.787 60 P CB 0.286 31.968 31.700 -0.030 0.000 0.788 61 A N -0.012 122.801 122.820 -0.012 0.000 1.930 61 A HA -0.003 4.317 4.320 0.000 0.000 0.215 61 A C 2.330 179.981 177.584 0.112 0.000 1.176 61 A CA 0.803 52.901 52.037 0.101 0.000 0.632 61 A CB -1.319 17.856 19.000 0.292 0.000 0.819 61 A HN 0.109 nan 8.150 nan 0.000 0.445 62 L N -0.807 120.407 121.223 -0.016 0.000 2.109 62 L HA -0.078 4.262 4.340 0.000 0.000 0.207 62 L C 3.009 179.758 176.870 -0.201 0.000 1.086 62 L CA 0.897 55.659 54.840 -0.130 0.000 0.760 62 L CB -0.471 41.254 42.059 -0.557 0.000 0.910 62 L HN 0.389 nan 8.230 nan 0.000 0.437 63 A N 0.263 122.928 122.820 -0.259 0.000 1.972 63 A HA -0.207 4.113 4.320 0.000 0.000 0.219 63 A C 2.447 180.038 177.584 0.012 0.000 1.169 63 A CA 2.223 54.214 52.037 -0.076 0.000 0.635 63 A CB -0.863 18.099 19.000 -0.063 0.000 0.810 63 A HN 0.531 nan 8.150 nan 0.000 0.446 64 T N -2.036 112.515 114.554 -0.005 0.000 2.851 64 T HA 0.048 4.398 4.350 0.000 0.000 0.262 64 T C 1.776 176.486 174.700 0.017 0.000 1.043 64 T CA 1.111 63.217 62.100 0.010 0.000 1.140 64 T CB -0.521 68.346 68.868 -0.001 0.000 0.872 64 T HN 0.264 nan 8.240 nan 0.000 0.446 65 L N 1.368 122.599 121.223 0.013 0.000 2.362 65 L HA 0.017 4.357 4.340 0.000 0.000 0.219 65 L C 3.015 179.921 176.870 0.059 0.000 1.134 65 L CA 0.997 55.847 54.840 0.016 0.000 0.807 65 L CB -0.470 41.589 42.059 0.000 0.000 0.927 65 L HN 0.404 nan 8.230 nan 0.000 0.447 66 S N -0.155 115.600 115.700 0.091 0.000 2.406 66 S HA 0.007 4.477 4.470 0.000 0.000 0.224 66 S C 2.013 176.670 174.600 0.095 0.000 1.030 66 S CA 0.787 59.069 58.200 0.138 0.000 0.958 66 S CB 0.107 63.453 63.200 0.243 0.000 0.811 66 S HN 0.400 nan 8.310 nan 0.000 0.489 67 A N 0.226 123.089 122.820 0.072 0.000 2.209 67 A HA 0.523 4.844 4.320 0.000 0.000 0.212 67 A C 1.633 179.239 177.584 0.037 0.000 1.158 67 A CA 1.093 53.161 52.037 0.052 0.000 0.742 67 A CB -0.520 18.505 19.000 0.042 0.000 0.790 67 A HN 0.691 nan 8.150 nan 0.000 0.472 68 A N -0.777 122.064 122.820 0.034 0.000 2.564 68 A HA 0.418 4.738 4.320 0.000 0.000 0.279 68 A C 0.403 178.002 177.584 0.024 0.000 1.232 68 A CA -0.142 51.908 52.037 0.022 0.000 0.950 68 A CB -0.461 18.545 19.000 0.010 0.000 1.138 68 A HN 0.383 nan 8.150 nan 0.000 0.526 69 N N -0.394 118.328 118.700 0.037 0.000 2.698 69 N HA -0.178 4.562 4.740 0.000 0.000 0.258 69 N C 0.205 175.734 175.510 0.031 0.000 0.978 69 N CA 0.906 53.979 53.050 0.038 0.000 0.777 69 N CB -1.307 37.197 38.487 0.029 0.000 0.907 69 N HN 0.590 nan 8.380 nan 0.000 0.543 70 L N -1.697 119.546 121.223 0.034 0.000 2.766 70 L HA 0.292 4.632 4.340 0.000 0.000 0.242 70 L C -0.017 176.875 176.870 0.036 0.000 1.136 70 L CA -0.191 54.660 54.840 0.019 0.000 0.933 70 L CB 0.259 42.316 42.059 -0.003 0.000 1.241 70 L HN 0.127 nan 8.230 nan 0.000 0.522 71 L N 0.130 121.394 121.223 0.067 0.000 2.331 71 L HA 0.390 4.730 4.340 0.000 0.000 0.275 71 L C 0.058 176.975 176.870 0.079 0.000 1.022 71 L CA -0.161 54.737 54.840 0.097 0.000 0.812 71 L CB 1.735 43.891 42.059 0.161 0.000 1.257 71 L HN -0.026 nan 8.230 nan 0.000 0.435 72 E N 3.207 123.453 120.200 0.077 0.000 2.204 72 E HA 0.447 4.797 4.350 0.000 0.000 0.276 72 E C -2.440 174.192 176.600 0.054 0.000 0.974 72 E CA -2.118 54.316 56.400 0.056 0.000 0.815 72 E CB 1.589 31.317 29.700 0.046 0.000 1.119 72 E HN 0.288 nan 8.360 nan 0.000 0.393 73 P HA -0.017 nan 4.420 nan 0.000 0.262 73 P C -0.951 176.359 177.300 0.017 0.000 1.199 73 P CA 0.521 63.631 63.100 0.016 0.000 0.763 73 P CB 0.270 31.974 31.700 0.007 0.000 0.790 74 L N 6.751 127.978 121.223 0.007 0.000 2.375 74 L HA 0.381 4.721 4.340 0.000 0.000 0.271 74 L C -1.853 175.014 176.870 -0.005 0.000 1.107 74 L CA -2.245 52.601 54.840 0.009 0.000 0.806 74 L CB 0.340 42.403 42.059 0.007 0.000 1.146 74 L HN 0.195 nan 8.230 nan 0.000 0.447 75 P HA 0.012 nan 4.420 nan 0.000 0.268 75 P C 0.092 177.384 177.300 -0.013 0.000 1.204 75 P CA -0.081 63.020 63.100 0.000 0.000 0.768 75 P CB 0.923 32.631 31.700 0.013 0.000 0.842 76 A N 2.710 125.519 122.820 -0.019 0.000 2.139 76 A HA -0.177 4.143 4.320 0.000 0.000 0.221 76 A C 2.032 179.603 177.584 -0.021 0.000 1.159 76 A CA 1.854 53.873 52.037 -0.030 0.000 0.662 76 A CB -1.154 17.829 19.000 -0.028 0.000 0.796 76 A HN 0.531 nan 8.150 nan 0.000 0.463 77 S N -0.523 115.173 115.700 -0.008 0.000 2.368 77 S HA -0.111 4.359 4.470 0.000 0.000 0.224 77 S C 2.014 176.615 174.600 0.002 0.000 1.029 77 S CA 1.702 59.903 58.200 0.002 0.000 0.988 77 S CB -0.467 62.740 63.200 0.012 0.000 0.838 77 S HN 0.715 nan 8.310 nan 0.000 0.462 78 T N 2.836 117.390 114.554 -0.000 0.000 2.737 78 T HA 0.068 4.418 4.350 0.000 0.000 0.265 78 T C 1.787 176.479 174.700 -0.013 0.000 1.038 78 T CA 1.067 63.167 62.100 -0.000 0.000 1.144 78 T CB -0.405 68.466 68.868 0.005 0.000 0.866 78 T HN 0.312 nan 8.240 nan 0.000 0.434 79 I N 1.505 122.055 120.570 -0.034 0.000 2.202 79 I HA -0.132 4.038 4.170 0.000 0.000 0.242 79 I C 2.115 178.205 176.117 -0.046 0.000 1.091 79 I CA 1.095 62.359 61.300 -0.060 0.000 1.368 79 I CB -0.486 37.449 38.000 -0.109 0.000 1.058 79 I HN 0.135 nan 8.210 nan 0.000 0.410 80 N N 0.611 119.290 118.700 -0.035 0.000 2.519 80 N HA -0.194 4.546 4.740 0.000 0.000 0.186 80 N C 1.617 177.122 175.510 -0.008 0.000 1.062 80 N CA 0.610 53.645 53.050 -0.024 0.000 0.910 80 N CB -0.184 38.293 38.487 -0.017 0.000 0.958 80 N HN 0.274 nan 8.380 nan 0.000 0.445 81 E N -0.497 119.702 120.200 -0.002 0.000 2.268 81 E HA -0.064 4.286 4.350 0.000 0.000 0.195 81 E C 1.311 177.918 176.600 0.011 0.000 0.995 81 E CA 1.234 57.642 56.400 0.013 0.000 0.836 81 E CB -0.013 29.693 29.700 0.010 0.000 0.763 81 E HN 0.488 nan 8.360 nan 0.000 0.491 82 T N -3.327 111.231 114.554 0.006 0.000 3.004 82 T HA 0.177 4.527 4.350 0.000 0.000 0.266 82 T C 0.825 175.531 174.700 0.009 0.000 0.986 82 T CA -0.458 61.653 62.100 0.018 0.000 0.902 82 T CB -0.260 68.633 68.868 0.042 0.000 1.118 82 T HN 0.012 nan 8.240 nan 0.000 0.522 83 R N 1.594 122.086 120.500 -0.012 0.000 2.976 83 R HA 0.304 4.644 4.340 0.000 0.000 0.354 83 R C 0.245 176.535 176.300 -0.017 0.000 0.794 83 R CA 0.673 56.758 56.100 -0.026 0.000 1.085 83 R CB -0.794 29.485 30.300 -0.034 0.000 0.896 83 R HN 0.555 nan 8.270 nan 0.000 0.393 84 G N 2.743 111.537 108.800 -0.011 0.000 2.866 84 G HA2 0.231 4.191 3.960 0.000 0.000 0.289 84 G HA3 0.231 4.191 3.960 0.000 0.000 0.289 84 G C -1.567 173.329 174.900 -0.006 0.000 1.396 84 G CA -0.861 44.237 45.100 -0.003 0.000 0.848 84 G HN 0.465 nan 8.290 nan 0.000 0.515 85 K N -0.276 120.124 120.400 0.001 0.000 2.297 85 K HA 0.471 4.792 4.320 0.000 0.000 0.286 85 K C 1.122 177.727 176.600 0.008 0.000 1.053 85 K CA 0.749 57.035 56.287 -0.002 0.000 0.940 85 K CB 0.516 33.015 32.500 -0.000 0.000 1.019 85 K HN 1.454 nan 8.250 nan 0.000 0.475 86 G N 2.249 111.040 108.800 -0.014 0.000 2.225 86 G HA2 -0.248 3.712 3.960 0.000 0.000 0.254 86 G HA3 -0.248 3.712 3.960 0.000 0.000 0.254 86 G C -0.048 174.790 174.900 -0.103 0.000 0.988 86 G CA 0.129 45.216 45.100 -0.021 0.000 0.625 86 G HN 0.519 nan 8.290 nan 0.000 0.527 87 V N 2.852 122.712 119.914 -0.090 0.000 2.470 87 V HA 0.361 4.481 4.120 0.000 0.000 0.276 87 V C -1.246 174.714 176.094 -0.223 0.000 1.040 87 V CA -1.093 61.091 62.300 -0.194 0.000 1.008 87 V CB 0.952 32.773 31.823 -0.003 0.000 0.990 87 V HN 0.164 nan 8.190 nan 0.000 0.477 88 P HA 0.056 nan 4.420 nan 0.000 0.261 88 P C -0.688 176.620 177.300 0.013 0.000 1.173 88 P CA 0.368 63.427 63.100 -0.069 0.000 0.760 88 P CB 0.347 32.055 31.700 0.013 0.000 0.783 89 V N 2.729 122.597 119.914 -0.076 0.000 2.555 89 V HA 0.586 4.706 4.120 0.000 0.000 0.302 89 V C 0.279 176.078 176.094 -0.493 0.000 1.038 89 V CA -1.152 60.958 62.300 -0.316 0.000 0.887 89 V CB 1.772 33.474 31.823 -0.200 0.000 0.991 89 V HN 0.605 nan 8.190 nan 0.000 0.434 90 A N 2.976 125.180 122.820 -1.028 0.000 2.451 90 A HA 0.592 4.913 4.320 0.000 0.000 0.266 90 A C 1.357 178.714 177.584 -0.377 0.000 1.119 90 A CA 0.356 51.799 52.037 -0.991 0.000 0.786 90 A CB 0.494 18.574 19.000 -1.534 0.000 1.061 90 A HN 1.429 nan 8.150 nan 0.000 0.503 91 A N 2.686 125.422 122.820 -0.140 0.000 2.172 91 A HA 0.002 4.322 4.320 0.000 0.000 0.216 91 A C 1.430 178.973 177.584 -0.068 0.000 1.154 91 A CA 1.337 53.331 52.037 -0.071 0.000 0.701 91 A CB -0.116 18.884 19.000 0.002 0.000 0.789 91 A HN 0.773 nan 8.150 nan 0.000 0.465 92 K N -0.862 119.488 120.400 -0.083 0.000 2.536 92 K HA 0.127 4.447 4.320 0.000 0.000 0.203 92 K C -0.428 176.118 176.600 -0.090 0.000 1.063 92 K CA -0.421 55.835 56.287 -0.052 0.000 1.063 92 K CB 0.714 33.220 32.500 0.009 0.000 0.843 92 K HN 0.079 nan 8.250 nan 0.000 0.521 93 K N 1.783 122.072 120.400 -0.185 0.000 3.012 93 K HA -0.169 4.152 4.320 0.000 0.000 0.259 93 K C -0.215 176.304 176.600 -0.135 0.000 0.989 93 K CA 1.474 57.643 56.287 -0.197 0.000 0.728 93 K CB -1.540 30.890 32.500 -0.117 0.000 1.260 93 K HN 0.580 nan 8.250 nan 0.000 0.480 94 D N -0.955 119.371 120.400 -0.123 0.000 2.440 94 D HA 0.062 4.703 4.640 0.000 0.000 0.216 94 D C 0.640 177.060 176.300 0.199 0.000 1.150 94 D CA -0.272 53.757 54.000 0.048 0.000 0.832 94 D CB -0.131 40.741 40.800 0.121 0.000 0.992 94 D HN 0.469 nan 8.370 nan 0.000 0.502 95 W N -0.830 120.490 121.300 0.033 0.000 3.161 95 W HA 0.607 5.267 4.660 0.000 0.000 0.314 95 W C -2.539 173.991 176.519 0.019 0.000 1.245 95 W CA -1.233 56.134 57.345 0.037 0.000 1.191 95 W CB 0.690 30.181 29.460 0.052 0.000 1.392 95 W HN -0.227 nan 8.180 nan 0.000 0.568 96 V N 2.096 122.242 119.914 0.386 0.000 2.760 96 V HA 0.782 4.902 4.120 0.000 0.000 0.309 96 V C -0.218 176.102 176.094 0.376 0.000 1.077 96 V CA -0.303 62.122 62.300 0.207 0.000 0.910 96 V CB 1.387 33.248 31.823 0.063 0.000 1.008 96 V HN 1.009 nan 8.190 nan 0.000 0.424 97 A N 5.713 128.743 122.820 0.351 0.000 2.425 97 A HA 0.620 4.941 4.320 0.000 0.000 0.249 97 A C 0.372 178.074 177.584 0.196 0.000 1.084 97 A CA -0.011 52.223 52.037 0.328 0.000 0.781 97 A CB 0.557 19.748 19.000 0.319 0.000 1.019 97 A HN 0.997 nan 8.150 nan 0.000 0.490 98 L N 1.258 122.580 121.223 0.165 0.000 2.590 98 L HA 0.187 4.527 4.340 0.000 0.000 0.181 98 L C 1.327 178.248 176.870 0.086 0.000 1.134 98 L CA 0.972 55.874 54.840 0.103 0.000 0.850 98 L CB -0.246 41.868 42.059 0.093 0.000 1.172 98 L HN 0.880 nan 8.230 nan 0.000 0.498 99 S N -1.429 114.309 115.700 0.063 0.000 2.998 99 S HA 0.821 5.292 4.470 0.000 0.000 0.323 99 S C -0.468 174.082 174.600 -0.085 0.000 1.141 99 S CA -0.220 57.990 58.200 0.016 0.000 0.873 99 S CB 1.720 64.914 63.200 -0.009 0.000 1.315 99 S HN 0.130 nan 8.310 nan 0.000 0.637 100 G N -0.225 108.490 108.800 -0.140 0.000 2.719 100 G HA2 0.636 4.596 3.960 0.000 0.000 0.298 100 G HA3 0.636 4.596 3.960 0.000 0.000 0.298 100 G C -1.597 173.213 174.900 -0.150 0.000 1.411 100 G CA -0.972 43.916 45.100 -0.354 0.000 0.991 100 G HN 0.670 nan 8.290 nan 0.000 0.509 101 R N 0.195 120.594 120.500 -0.170 0.000 2.598 101 R HA 0.784 5.124 4.340 0.000 0.000 0.279 101 R C -0.450 175.804 176.300 -0.076 0.000 0.984 101 R CA -0.710 55.388 56.100 -0.003 0.000 0.999 101 R CB 2.084 32.423 30.300 0.066 0.000 1.114 101 R HN 0.446 nan 8.270 nan 0.000 0.493 102 S N 0.592 116.294 115.700 0.004 0.000 2.547 102 S HA 0.369 4.839 4.470 0.000 0.000 0.281 102 S C -0.780 173.809 174.600 -0.019 0.000 1.118 102 S CA -0.902 57.269 58.200 -0.048 0.000 0.947 102 S CB 0.954 64.101 63.200 -0.087 0.000 1.053 102 S HN 0.399 nan 8.310 nan 0.000 0.482 103 R N 2.035 122.507 120.500 -0.046 0.000 2.491 103 R HA 0.420 4.760 4.340 0.000 0.000 0.283 103 R C 0.000 176.199 176.300 -0.169 0.000 1.072 103 R CA -0.089 55.973 56.100 -0.064 0.000 1.048 103 R CB 0.655 30.932 30.300 -0.038 0.000 0.983 103 R HN 0.578 nan 8.270 nan 0.000 0.450 104 V N -1.159 118.625 119.914 -0.216 0.000 3.188 104 V HA 0.527 4.648 4.120 0.000 0.000 0.305 104 V C -0.647 175.272 176.094 -0.290 0.000 1.232 104 V CA -1.036 61.023 62.300 -0.400 0.000 1.043 104 V CB 2.471 33.975 31.823 -0.531 0.000 1.068 104 V HN 0.325 nan 8.190 nan 0.000 0.439 105 V N 2.410 122.135 119.914 -0.316 0.000 2.313 105 V HA 0.440 4.560 4.120 0.000 0.000 0.278 105 V C 0.025 176.044 176.094 -0.125 0.000 1.017 105 V CA -0.479 61.679 62.300 -0.237 0.000 0.823 105 V CB 1.299 32.976 31.823 -0.244 0.000 1.010 105 V HN 0.808 nan 8.190 nan 0.000 0.443 106 V N 8.083 127.921 119.914 -0.127 0.000 2.432 106 V HA 0.545 4.665 4.120 0.000 0.000 0.275 106 V C -0.608 175.498 176.094 0.019 0.000 1.043 106 V CA -0.140 62.091 62.300 -0.114 0.000 0.925 106 V CB 1.038 32.773 31.823 -0.147 0.000 0.985 106 V HN 0.817 nan 8.190 nan 0.000 0.466 107 Y N 3.124 123.356 120.300 -0.113 0.000 2.570 107 Y HA 0.671 5.221 4.550 0.000 0.000 0.345 107 Y C -0.472 175.439 175.900 0.018 0.000 1.014 107 Y CA -2.387 55.698 58.100 -0.025 0.000 1.063 107 Y CB 1.020 39.495 38.460 0.024 0.000 1.272 107 Y HN 0.520 nan 8.280 nan 0.000 0.477 108 D N 1.687 122.132 120.400 0.076 0.000 2.336 108 D HA 0.093 4.733 4.640 0.000 0.000 0.249 108 D C 1.134 177.468 176.300 0.056 0.000 1.213 108 D CA 0.357 54.372 54.000 0.025 0.000 0.870 108 D CB 1.431 42.266 40.800 0.059 0.000 1.076 108 D HN 0.824 nan 8.370 nan 0.000 0.483 109 T N 2.006 116.538 114.554 -0.036 0.000 2.881 109 T HA -0.166 4.184 4.350 0.000 0.000 0.270 109 T C 1.669 176.417 174.700 0.081 0.000 1.068 109 T CA 0.855 62.978 62.100 0.038 0.000 1.131 109 T CB -0.034 68.835 68.868 0.002 0.000 0.871 109 T HN 0.387 nan 8.240 nan 0.000 0.479 110 R N 0.872 121.403 120.500 0.051 0.000 2.193 110 R HA 0.202 4.542 4.340 0.000 0.000 0.213 110 R C 2.329 178.654 176.300 0.042 0.000 1.055 110 R CA 0.751 56.869 56.100 0.030 0.000 0.995 110 R CB -0.007 30.275 30.300 -0.029 0.000 0.893 110 R HN 0.327 nan 8.270 nan 0.000 0.459 111 K N -0.341 120.100 120.400 0.067 0.000 2.373 111 K HA 0.284 4.604 4.320 0.000 0.000 0.200 111 K C -0.001 176.672 176.600 0.122 0.000 1.054 111 K CA 0.221 56.554 56.287 0.077 0.000 1.065 111 K CB 0.777 33.320 32.500 0.072 0.000 0.886 111 K HN 0.012 nan 8.250 nan 0.000 0.546 112 L N -1.547 119.788 121.223 0.187 0.000 2.801 112 L HA 0.335 4.675 4.340 0.000 0.000 0.264 112 L C -1.115 175.944 176.870 0.315 0.000 1.086 112 L CA -0.846 54.145 54.840 0.251 0.000 0.920 112 L CB 2.223 44.501 42.059 0.365 0.000 1.529 112 L HN -0.207 nan 8.230 nan 0.000 0.399 113 S N -1.212 114.635 115.700 0.246 0.000 2.547 113 S HA 0.253 4.723 4.470 0.000 0.000 0.270 113 S C 0.164 174.754 174.600 -0.018 0.000 1.150 113 S CA -0.521 57.821 58.200 0.237 0.000 0.850 113 S CB 1.736 65.023 63.200 0.145 0.000 1.118 113 S HN 0.666 nan 8.310 nan 0.000 0.461 114 E N 1.894 122.076 120.200 -0.030 0.000 2.208 114 E HA -0.200 4.150 4.350 0.000 0.000 0.202 114 E C 1.341 177.900 176.600 -0.068 0.000 1.014 114 E CA 1.324 57.637 56.400 -0.145 0.000 0.819 114 E CB -0.035 29.677 29.700 0.020 0.000 0.735 114 E HN 0.455 nan 8.360 nan 0.000 0.469 115 K N 0.701 121.100 120.400 -0.002 0.000 2.063 115 K HA -0.123 4.197 4.320 0.000 0.000 0.208 115 K C 1.380 177.994 176.600 0.023 0.000 1.048 115 K CA 0.930 57.228 56.287 0.017 0.000 0.928 115 K CB -0.313 32.204 32.500 0.029 0.000 0.713 115 K HN 0.181 nan 8.250 nan 0.000 0.442 116 D N 0.910 121.328 120.400 0.030 0.000 2.338 116 D HA 0.028 4.668 4.640 0.000 0.000 0.239 116 D C 0.465 176.881 176.300 0.194 0.000 1.095 116 D CA 0.264 54.307 54.000 0.071 0.000 0.888 116 D CB 0.018 40.851 40.800 0.054 0.000 0.899 116 D HN 0.131 nan 8.370 nan 0.000 0.525 117 L N 1.070 122.362 121.223 0.114 0.000 2.343 117 L HA 0.203 4.543 4.340 0.000 0.000 0.275 117 L C 0.917 177.845 176.870 0.098 0.000 1.056 117 L CA -0.949 53.984 54.840 0.156 0.000 0.804 117 L CB 1.250 43.270 42.059 -0.064 0.000 1.203 117 L HN -0.269 nan 8.230 nan 0.000 0.440 118 E N 1.997 122.188 120.200 -0.014 0.000 2.415 118 E HA 0.013 4.363 4.350 0.000 0.000 0.262 118 E C 0.280 176.833 176.600 -0.079 0.000 1.038 118 E CA -0.106 56.184 56.400 -0.183 0.000 0.921 118 E CB 0.763 30.012 29.700 -0.752 0.000 0.950 118 E HN 0.339 nan 8.360 nan 0.000 0.438 119 K N 0.304 120.689 120.400 -0.025 0.000 2.418 119 K HA 0.055 4.375 4.320 0.000 0.000 0.195 119 K C 0.756 177.438 176.600 0.136 0.000 1.035 119 K CA 0.200 56.540 56.287 0.088 0.000 1.003 119 K CB 0.341 32.878 32.500 0.063 0.000 0.793 119 K HN 0.250 nan 8.250 nan 0.000 0.494 120 S N -0.200 115.498 115.700 -0.003 0.000 2.548 120 S HA 0.229 4.700 4.470 0.000 0.000 0.276 120 S C 0.307 174.852 174.600 -0.091 0.000 1.129 120 S CA -0.678 57.520 58.200 -0.002 0.000 0.931 120 S CB 2.054 65.251 63.200 -0.006 0.000 1.068 120 S HN -0.127 nan 8.310 nan 0.000 0.480 121 V N 5.893 125.792 119.914 -0.025 0.000 3.141 121 V HA 0.123 4.243 4.120 0.000 0.000 0.265 121 V C 1.342 177.486 176.094 0.083 0.000 1.126 121 V CA 1.471 63.847 62.300 0.127 0.000 1.141 121 V CB -0.604 31.249 31.823 0.050 0.000 0.743 121 V HN 0.842 nan 8.190 nan 0.000 0.492 122 L N 0.402 121.561 121.223 -0.106 0.000 2.599 122 L HA 0.110 4.450 4.340 0.000 0.000 0.230 122 L C 1.552 178.503 176.870 0.135 0.000 1.141 122 L CA 0.307 55.108 54.840 -0.065 0.000 0.877 122 L CB -0.430 41.547 42.059 -0.135 0.000 1.009 122 L HN 0.390 nan 8.230 nan 0.000 0.447 123 N N -1.436 117.275 118.700 0.019 0.000 2.282 123 N HA -0.016 4.724 4.740 0.000 0.000 0.185 123 N C 1.217 176.715 175.510 -0.021 0.000 1.099 123 N CA 0.360 53.400 53.050 -0.016 0.000 0.878 123 N CB 0.228 38.643 38.487 -0.120 0.000 0.993 123 N HN 0.275 nan 8.380 nan 0.000 0.481 124 Y N 1.237 121.569 120.300 0.054 0.000 2.616 124 Y HA 0.158 4.708 4.550 0.000 0.000 0.296 124 Y C 1.761 177.732 175.900 0.117 0.000 1.154 124 Y CA 0.044 58.064 58.100 -0.132 0.000 1.325 124 Y CB -0.069 38.241 38.460 -0.250 0.000 1.007 124 Y HN 0.010 nan 8.280 nan 0.000 0.542 125 A N 0.026 123.039 122.820 0.322 0.000 2.532 125 A HA 0.238 4.558 4.320 0.000 0.000 0.273 125 A C 0.881 178.726 177.584 0.434 0.000 1.342 125 A CA 0.161 52.354 52.037 0.260 0.000 0.929 125 A CB -1.004 18.071 19.000 0.125 0.000 1.051 125 A HN 0.235 nan 8.150 nan 0.000 0.521 126 T N -4.925 109.887 114.554 0.429 0.000 2.948 126 T HA 0.526 4.876 4.350 0.000 0.000 0.285 126 T C -2.253 172.418 174.700 -0.048 0.000 1.019 126 T CA -1.855 60.434 62.100 0.315 0.000 1.013 126 T CB 1.410 70.397 68.868 0.199 0.000 1.117 126 T HN -0.093 nan 8.240 nan 0.000 0.533 127 P HA 0.013 nan 4.420 nan 0.000 0.225 127 P C 1.358 178.454 177.300 -0.340 0.000 1.148 127 P CA 0.654 63.288 63.100 -0.776 0.000 0.779 127 P CB 0.096 31.510 31.700 -0.478 0.000 0.780 128 K N -0.947 119.364 120.400 -0.147 0.000 2.147 128 K HA -0.135 4.185 4.320 0.000 0.000 0.205 128 K C 0.169 176.600 176.600 -0.281 0.000 1.049 128 K CA 1.089 57.258 56.287 -0.196 0.000 0.936 128 K CB -0.208 32.177 32.500 -0.192 0.000 0.722 128 K HN 0.175 nan 8.250 nan 0.000 0.446 129 W N 2.400 123.691 121.300 -0.015 0.000 2.824 129 W HA 0.228 4.889 4.660 0.000 0.000 0.435 129 W C -0.352 176.201 176.519 0.056 0.000 0.765 129 W CA -0.906 56.479 57.345 0.066 0.000 2.346 129 W CB 0.158 29.731 29.460 0.188 0.000 1.275 129 W HN -0.177 nan 8.180 nan 0.000 0.831 130 K N 2.112 122.567 120.400 0.091 0.000 2.395 130 K HA -0.045 4.275 4.320 0.000 0.000 0.283 130 K C 0.833 177.503 176.600 0.117 0.000 1.068 130 K CA 0.706 57.044 56.287 0.084 0.000 1.039 130 K CB -0.340 32.148 32.500 -0.021 0.000 0.924 130 K HN 0.210 nan 8.250 nan 0.000 0.468 131 N N 3.072 121.869 118.700 0.161 0.000 2.741 131 N HA -0.230 4.510 4.740 0.000 0.000 0.251 131 N C -0.132 175.477 175.510 0.166 0.000 1.112 131 N CA 1.195 54.327 53.050 0.137 0.000 0.750 131 N CB -0.661 37.875 38.487 0.082 0.000 1.119 131 N HN 0.691 nan 8.380 nan 0.000 0.561 132 R N -0.679 119.970 120.500 0.248 0.000 2.373 132 R HA 0.298 4.638 4.340 0.000 0.000 0.221 132 R C 0.238 176.790 176.300 0.420 0.000 0.893 132 R CA -0.090 56.205 56.100 0.325 0.000 1.049 132 R CB 0.772 31.276 30.300 0.341 0.000 1.119 132 R HN 0.130 nan 8.270 nan 0.000 0.535 133 I N -0.055 120.725 120.570 0.350 0.000 2.569 133 I HA 0.506 4.676 4.170 0.000 0.000 0.296 133 I C -0.616 175.609 176.117 0.180 0.000 1.028 133 I CA -0.806 60.602 61.300 0.179 0.000 1.082 133 I CB 1.980 40.025 38.000 0.075 0.000 1.264 133 I HN 0.005 nan 8.210 nan 0.000 0.429 134 G N 5.813 114.682 108.800 0.115 0.000 2.482 134 G HA2 0.643 4.603 3.960 0.000 0.000 0.317 134 G HA3 0.643 4.603 3.960 0.000 0.000 0.317 134 G C -1.868 173.103 174.900 0.118 0.000 1.241 134 G CA -0.458 44.762 45.100 0.200 0.000 0.967 134 G HN 0.664 nan 8.290 nan 0.000 0.482 135 Y N -1.343 118.915 120.300 -0.071 0.000 2.615 135 Y HA 0.707 5.257 4.550 0.000 0.000 0.341 135 Y C -0.982 174.702 175.900 -0.361 0.000 1.089 135 Y CA -1.840 56.067 58.100 -0.321 0.000 1.049 135 Y CB 1.591 39.729 38.460 -0.537 0.000 1.296 135 Y HN 0.355 nan 8.280 nan 0.000 0.470 136 V N 3.007 122.615 119.914 -0.510 0.000 2.239 136 V HA 0.286 4.406 4.120 0.000 0.000 0.267 136 V C -1.946 173.877 176.094 -0.452 0.000 1.056 136 V CA -1.548 60.508 62.300 -0.406 0.000 0.830 136 V CB 0.863 32.560 31.823 -0.211 0.000 1.090 136 V HN 0.761 nan 8.190 nan 0.000 0.459 137 P HA -0.017 nan 4.420 nan 0.000 0.259 137 P C 0.747 178.128 177.300 0.135 0.000 1.307 137 P CA 0.784 63.915 63.100 0.053 0.000 0.768 137 P CB 0.366 32.131 31.700 0.109 0.000 1.199 138 T N -2.712 111.893 114.554 0.085 0.000 3.328 138 T HA 0.101 4.451 4.350 0.000 0.000 0.305 138 T C 0.162 174.929 174.700 0.112 0.000 0.939 138 T CA -0.087 62.068 62.100 0.092 0.000 0.950 138 T CB -0.199 68.685 68.868 0.027 0.000 1.182 138 T HN -0.013 nan 8.240 nan 0.000 0.545 139 S N -0.388 115.408 115.700 0.161 0.000 2.565 139 S HA 0.543 5.013 4.470 0.000 0.000 0.274 139 S C 1.725 176.453 174.600 0.213 0.000 1.309 139 S CA 0.182 58.485 58.200 0.172 0.000 1.043 139 S CB 1.028 64.332 63.200 0.173 0.000 0.939 139 S HN 0.470 nan 8.310 nan 0.000 0.504 140 G N 2.762 111.662 108.800 0.167 0.000 2.421 140 G HA2 0.041 4.001 3.960 0.000 0.000 0.217 140 G HA3 0.041 4.001 3.960 0.000 0.000 0.217 140 G C 1.392 176.383 174.900 0.152 0.000 1.143 140 G CA 0.631 45.816 45.100 0.143 0.000 0.784 140 G HN 0.910 nan 8.290 nan 0.000 0.541 141 A N 0.128 123.060 122.820 0.187 0.000 2.016 141 A HA 0.238 4.558 4.320 0.000 0.000 0.217 141 A C 2.005 179.720 177.584 0.219 0.000 1.162 141 A CA 0.935 53.079 52.037 0.179 0.000 0.662 141 A CB -0.382 18.732 19.000 0.190 0.000 0.812 141 A HN 0.335 nan 8.150 nan 0.000 0.450 142 F N -0.013 119.997 119.950 0.100 0.000 2.259 142 F HA -0.027 4.500 4.527 0.000 0.000 0.298 142 F C 1.639 177.520 175.800 0.134 0.000 1.088 142 F CA 1.110 59.187 58.000 0.128 0.000 1.358 142 F CB -0.187 38.887 39.000 0.123 0.000 1.040 142 F HN 0.199 nan 8.300 nan 0.000 0.505 143 L N 0.380 121.616 121.223 0.021 0.000 2.156 143 L HA -0.062 4.278 4.340 0.000 0.000 0.208 143 L C 2.166 178.998 176.870 -0.064 0.000 1.095 143 L CA 1.555 56.346 54.840 -0.082 0.000 0.770 143 L CB -0.796 41.272 42.059 0.016 0.000 0.914 143 L HN -0.009 nan 8.230 nan 0.000 0.439 144 E N -0.689 119.510 120.200 -0.003 0.000 2.204 144 E HA -0.244 4.106 4.350 0.000 0.000 0.194 144 E C 1.990 178.571 176.600 -0.032 0.000 0.989 144 E CA 0.758 57.159 56.400 0.001 0.000 0.824 144 E CB -0.007 29.714 29.700 0.035 0.000 0.756 144 E HN 0.523 nan 8.360 nan 0.000 0.477 145 Q N 0.794 120.563 119.800 -0.052 0.000 2.123 145 Q HA -0.014 4.326 4.340 0.000 0.000 0.199 145 Q C 2.055 177.958 176.000 -0.162 0.000 0.966 145 Q CA 0.933 56.679 55.803 -0.094 0.000 0.845 145 Q CB -0.135 28.599 28.738 -0.007 0.000 0.907 145 Q HN 0.291 nan 8.270 nan 0.000 0.439 146 I N -0.675 119.809 120.570 -0.143 0.000 2.202 146 I HA -0.227 3.943 4.170 0.000 0.000 0.242 146 I C 2.013 178.078 176.117 -0.087 0.000 1.091 146 I CA 0.877 62.122 61.300 -0.092 0.000 1.368 146 I CB -0.438 37.476 38.000 -0.144 0.000 1.058 146 I HN 0.017 nan 8.210 nan 0.000 0.410 147 V N 1.377 121.249 119.914 -0.069 0.000 2.392 147 V HA -0.319 3.801 4.120 0.000 0.000 0.249 147 V C 2.739 178.816 176.094 -0.028 0.000 1.059 147 V CA 2.105 64.389 62.300 -0.026 0.000 1.051 147 V CB -1.124 30.695 31.823 -0.007 0.000 0.658 147 V HN 0.510 nan 8.190 nan 0.000 0.455 148 A N -0.103 122.683 122.820 -0.057 0.000 1.872 148 A HA -0.099 4.221 4.320 0.000 0.000 0.214 148 A C 2.179 179.711 177.584 -0.086 0.000 1.187 148 A CA 1.609 53.609 52.037 -0.062 0.000 0.614 148 A CB -0.482 18.474 19.000 -0.074 0.000 0.826 148 A HN 0.478 nan 8.150 nan 0.000 0.442 149 I N -0.150 120.335 120.570 -0.142 0.000 2.208 149 I HA -0.248 3.922 4.170 0.000 0.000 0.245 149 I C 2.346 178.416 176.117 -0.079 0.000 1.097 149 I CA 1.224 62.426 61.300 -0.163 0.000 1.363 149 I CB -0.458 37.384 38.000 -0.262 0.000 1.051 149 I HN 0.158 nan 8.210 nan 0.000 0.413 150 V N 1.186 121.075 119.914 -0.041 0.000 2.237 150 V HA -0.299 3.821 4.120 0.000 0.000 0.245 150 V C 2.398 178.504 176.094 0.020 0.000 1.046 150 V CA 1.988 64.297 62.300 0.015 0.000 1.007 150 V CB -0.741 31.124 31.823 0.070 0.000 0.638 150 V HN 0.405 nan 8.190 nan 0.000 0.445 151 K N -0.177 120.232 120.400 0.014 0.000 2.147 151 K HA -0.081 4.239 4.320 0.000 0.000 0.205 151 K C 2.009 178.605 176.600 -0.007 0.000 1.049 151 K CA 1.259 57.551 56.287 0.008 0.000 0.936 151 K CB -0.239 32.264 32.500 0.005 0.000 0.722 151 K HN 0.388 nan 8.250 nan 0.000 0.446 152 L N 0.227 121.437 121.223 -0.023 0.000 2.249 152 L HA -0.018 4.322 4.340 0.000 0.000 0.207 152 L C 1.776 178.628 176.870 -0.030 0.000 1.090 152 L CA 0.727 55.549 54.840 -0.030 0.000 0.802 152 L CB 0.087 42.118 42.059 -0.047 0.000 0.947 152 L HN 0.022 nan 8.230 nan 0.000 0.453 153 K N -0.333 120.047 120.400 -0.034 0.000 2.450 153 K HA 0.372 4.692 4.320 0.000 0.000 0.206 153 K C 0.462 177.056 176.600 -0.009 0.000 1.148 153 K CA 0.657 56.926 56.287 -0.029 0.000 1.014 153 K CB 1.610 34.080 32.500 -0.051 0.000 0.966 153 K HN 0.199 nan 8.250 nan 0.000 0.566 154 G N 1.821 110.622 108.800 0.003 0.000 2.629 154 G HA2 -0.204 3.756 3.960 0.000 0.000 0.686 154 G HA3 -0.204 3.756 3.960 0.000 0.000 0.686 154 G C 0.315 175.238 174.900 0.038 0.000 1.232 154 G CA -0.073 45.041 45.100 0.023 0.000 0.803 154 G HN 0.082 nan 8.290 nan 0.000 0.638 155 E N 0.156 120.399 120.200 0.072 0.000 2.150 155 E HA 0.003 4.353 4.350 0.000 0.000 0.193 155 E C 2.604 179.231 176.600 0.045 0.000 0.985 155 E CA 1.770 58.224 56.400 0.090 0.000 0.814 155 E CB -0.208 29.601 29.700 0.182 0.000 0.752 155 E HN 1.059 nan 8.360 nan 0.000 0.466 156 A N 1.070 123.914 122.820 0.040 0.000 1.969 156 A HA -0.035 4.285 4.320 0.000 0.000 0.218 156 A C 2.310 179.915 177.584 0.035 0.000 1.169 156 A CA 1.563 53.620 52.037 0.032 0.000 0.635 156 A CB -0.505 18.512 19.000 0.028 0.000 0.810 156 A HN 0.412 nan 8.150 nan 0.000 0.445 157 A N -0.116 122.724 122.820 0.034 0.000 1.855 157 A HA 0.285 4.605 4.320 0.000 0.000 0.213 157 A C 2.518 180.153 177.584 0.084 0.000 1.195 157 A CA 1.728 53.793 52.037 0.045 0.000 0.610 157 A CB -1.162 17.845 19.000 0.012 0.000 0.837 157 A HN 1.047 nan 8.150 nan 0.000 0.444 158 A N -0.697 122.155 122.820 0.054 0.000 1.948 158 A HA -0.105 4.215 4.320 0.000 0.000 0.220 158 A C 2.102 179.765 177.584 0.133 0.000 1.177 158 A CA 1.908 54.005 52.037 0.099 0.000 0.636 158 A CB -0.533 18.473 19.000 0.011 0.000 0.815 158 A HN 0.610 nan 8.150 nan 0.000 0.449 159 L N -0.495 120.759 121.223 0.051 0.000 2.179 159 L HA 0.041 4.381 4.340 0.000 0.000 0.208 159 L C 2.172 179.058 176.870 0.025 0.000 1.096 159 L CA 2.233 57.081 54.840 0.013 0.000 0.779 159 L CB -0.481 41.572 42.059 -0.009 0.000 0.922 159 L HN 0.451 nan 8.230 nan 0.000 0.443 160 K N -1.833 118.604 120.400 0.062 0.000 2.155 160 K HA -0.230 4.091 4.320 0.000 0.000 0.203 160 K C 2.077 178.735 176.600 0.097 0.000 1.052 160 K CA 1.261 57.584 56.287 0.059 0.000 0.948 160 K CB -0.359 32.184 32.500 0.072 0.000 0.728 160 K HN 0.431 nan 8.250 nan 0.000 0.448 161 W N 1.421 122.691 121.300 -0.050 0.000 2.409 161 W HA -0.069 4.591 4.660 0.000 0.000 0.299 161 W C 1.293 177.765 176.519 -0.079 0.000 1.203 161 W CA 1.056 58.373 57.345 -0.047 0.000 1.298 161 W CB -0.191 29.243 29.460 -0.043 0.000 1.127 161 W HN -0.048 nan 8.180 nan 0.000 0.528 162 L N 0.759 121.865 121.223 -0.195 0.000 2.217 162 L HA -0.138 4.202 4.340 0.000 0.000 0.211 162 L C 2.419 179.093 176.870 -0.326 0.000 1.107 162 L CA 0.914 55.515 54.840 -0.399 0.000 0.783 162 L CB -0.799 41.135 42.059 -0.209 0.000 0.919 162 L HN -0.184 nan 8.230 nan 0.000 0.442 163 K N 0.378 120.649 120.400 -0.214 0.000 2.217 163 K HA 0.018 4.338 4.320 0.000 0.000 0.202 163 K C 2.032 178.439 176.600 -0.322 0.000 1.051 163 K CA 1.168 57.329 56.287 -0.210 0.000 0.952 163 K CB -0.393 32.026 32.500 -0.134 0.000 0.736 163 K HN 0.328 nan 8.250 nan 0.000 0.453 164 G N 0.729 109.337 108.800 -0.321 0.000 2.464 164 G HA2 -0.095 3.865 3.960 0.000 0.000 0.217 164 G HA3 -0.095 3.865 3.960 0.000 0.000 0.217 164 G C 1.536 176.187 174.900 -0.416 0.000 1.138 164 G CA 0.006 44.857 45.100 -0.416 0.000 0.793 164 G HN 0.123 nan 8.290 nan 0.000 0.539 165 L N -0.235 120.713 121.223 -0.459 0.000 2.270 165 L HA 0.147 4.488 4.340 0.000 0.000 0.210 165 L C 2.616 179.246 176.870 -0.401 0.000 1.104 165 L CA 0.705 55.224 54.840 -0.535 0.000 0.804 165 L CB -0.014 41.407 42.059 -1.064 0.000 0.937 165 L HN 0.119 nan 8.230 nan 0.000 0.450 166 K N 0.977 121.172 120.400 -0.341 0.000 2.057 166 K HA -0.215 4.105 4.320 0.000 0.000 0.206 166 K C 1.909 178.451 176.600 -0.096 0.000 1.050 166 K CA 1.607 57.806 56.287 -0.148 0.000 0.935 166 K CB 0.079 32.489 32.500 -0.149 0.000 0.715 166 K HN 0.068 nan 8.250 nan 0.000 0.439 167 E N -1.607 118.457 120.200 -0.226 0.000 2.472 167 E HA 0.084 4.434 4.350 0.000 0.000 0.196 167 E C 0.865 177.532 176.600 0.111 0.000 1.033 167 E CA 0.513 56.829 56.400 -0.140 0.000 0.886 167 E CB 0.110 29.652 29.700 -0.263 0.000 0.944 167 E HN 0.537 nan 8.360 nan 0.000 0.492 168 Y N -1.704 118.613 120.300 0.028 0.000 2.594 168 Y HA 0.386 4.936 4.550 0.000 0.000 0.283 168 Y C 1.494 177.460 175.900 0.109 0.000 1.140 168 Y CA -0.509 57.631 58.100 0.068 0.000 1.261 168 Y CB 0.171 38.680 38.460 0.081 0.000 1.358 168 Y HN 0.025 nan 8.280 nan 0.000 0.513 169 G N 1.284 110.249 108.800 0.275 0.000 2.580 169 G HA2 0.336 4.296 3.960 0.000 0.000 0.278 169 G HA3 0.336 4.296 3.960 0.000 0.000 0.278 169 G C -1.130 173.950 174.900 0.300 0.000 1.212 169 G CA -0.461 44.826 45.100 0.312 0.000 0.939 169 G HN -0.034 nan 8.290 nan 0.000 0.513 170 K N 0.790 121.286 120.400 0.160 0.000 2.292 170 K HA 0.421 4.741 4.320 0.000 0.000 0.257 170 K C -2.572 173.632 176.600 -0.660 0.000 0.940 170 K CA -2.009 54.175 56.287 -0.172 0.000 0.811 170 K CB 2.570 34.970 32.500 -0.166 0.000 1.120 170 K HN 0.234 nan 8.250 nan 0.000 0.428 171 P HA 0.165 nan 4.420 nan 0.000 0.284 171 P C -1.434 175.275 177.300 -0.985 0.000 1.253 171 P CA -0.181 62.290 63.100 -1.048 0.000 0.800 171 P CB 0.604 31.899 31.700 -0.676 0.000 0.961 172 Y N -0.091 119.929 120.300 -0.468 0.000 2.545 172 Y HA 0.449 5.000 4.550 0.000 0.000 0.348 172 Y C 1.479 177.225 175.900 -0.255 0.000 1.002 172 Y CA -0.724 57.195 58.100 -0.302 0.000 1.039 172 Y CB 1.723 40.014 38.460 -0.281 0.000 1.271 172 Y HN 0.397 nan 8.280 nan 0.000 0.467 173 A N 1.803 124.602 122.820 -0.036 0.000 1.897 173 A HA 0.077 4.397 4.320 0.000 0.000 0.215 173 A C 0.471 178.016 177.584 -0.065 0.000 1.181 173 A CA 1.328 53.328 52.037 -0.061 0.000 0.620 173 A CB -0.059 18.913 19.000 -0.046 0.000 0.821 173 A HN 0.685 nan 8.150 nan 0.000 0.443 174 K N -2.396 117.957 120.400 -0.079 0.000 2.495 174 K HA 0.314 4.634 4.320 0.000 0.000 0.268 174 K C -0.192 176.271 176.600 -0.229 0.000 1.008 174 K CA -0.705 55.500 56.287 -0.138 0.000 0.882 174 K CB 0.935 33.354 32.500 -0.135 0.000 1.443 174 K HN -0.002 nan 8.250 nan 0.000 0.447 175 N N 0.428 118.910 118.700 -0.364 0.000 2.188 175 N HA -0.122 4.618 4.740 0.000 0.000 0.184 175 N C 1.231 176.426 175.510 -0.524 0.000 1.018 175 N CA 1.487 54.229 53.050 -0.514 0.000 0.858 175 N CB -0.114 37.824 38.487 -0.915 0.000 0.989 175 N HN 0.429 nan 8.380 nan 0.000 0.426 176 S N 0.949 116.344 115.700 -0.509 0.000 2.359 176 S HA -0.085 4.385 4.470 0.000 0.000 0.224 176 S C 2.371 176.799 174.600 -0.287 0.000 1.035 176 S CA 1.146 59.133 58.200 -0.354 0.000 1.018 176 S CB -0.721 62.341 63.200 -0.230 0.000 0.876 176 S HN 0.062 nan 8.310 nan 0.000 0.448 177 V N 2.603 122.375 119.914 -0.237 0.000 2.307 177 V HA -0.160 3.960 4.120 0.000 0.000 0.245 177 V C 2.909 178.782 176.094 -0.369 0.000 1.045 177 V CA 1.573 63.751 62.300 -0.204 0.000 1.024 177 V CB -1.541 30.235 31.823 -0.079 0.000 0.651 177 V HN 0.575 nan 8.190 nan 0.000 0.449 178 A N 0.162 122.706 122.820 -0.460 0.000 1.884 178 A HA -0.277 4.043 4.320 0.000 0.000 0.219 178 A C 2.212 179.449 177.584 -0.577 0.000 1.197 178 A CA 2.527 54.108 52.037 -0.761 0.000 0.637 178 A CB -0.758 17.959 19.000 -0.472 0.000 0.827 178 A HN 0.464 nan 8.150 nan 0.000 0.450 179 L N -0.694 120.291 121.223 -0.397 0.000 1.970 179 L HA -0.208 4.132 4.340 0.000 0.000 0.212 179 L C 2.423 179.105 176.870 -0.312 0.000 1.071 179 L CA 2.491 57.148 54.840 -0.304 0.000 0.751 179 L CB -0.781 41.114 42.059 -0.272 0.000 0.889 179 L HN 0.392 nan 8.230 nan 0.000 0.432 180 Q N -0.125 119.471 119.800 -0.340 0.000 2.248 180 Q HA -0.181 4.160 4.340 0.000 0.000 0.208 180 Q C 2.245 178.120 176.000 -0.209 0.000 0.984 180 Q CA 1.612 57.247 55.803 -0.281 0.000 0.875 180 Q CB -0.683 27.913 28.738 -0.237 0.000 0.910 180 Q HN 0.726 nan 8.270 nan 0.000 0.433 181 A N -0.054 122.592 122.820 -0.290 0.000 1.969 181 A HA -0.090 4.230 4.320 0.000 0.000 0.218 181 A C 2.279 179.766 177.584 -0.163 0.000 1.169 181 A CA 1.375 53.262 52.037 -0.249 0.000 0.635 181 A CB -0.227 18.454 19.000 -0.531 0.000 0.810 181 A HN 0.224 nan 8.150 nan 0.000 0.445 182 V N -0.475 119.329 119.914 -0.183 0.000 3.052 182 V HA -0.054 4.066 4.120 0.000 0.000 0.254 182 V C 2.359 178.439 176.094 -0.024 0.000 1.100 182 V CA 1.304 63.552 62.300 -0.086 0.000 1.112 182 V CB -0.348 31.421 31.823 -0.090 0.000 0.738 182 V HN 0.427 nan 8.190 nan 0.000 0.469 183 E N 1.147 121.326 120.200 -0.034 0.000 2.047 183 E HA -0.115 4.235 4.350 0.000 0.000 0.191 183 E C 1.892 178.563 176.600 0.117 0.000 0.987 183 E CA 1.005 57.446 56.400 0.068 0.000 0.799 183 E CB -0.210 29.489 29.700 -0.002 0.000 0.752 183 E HN 0.587 nan 8.360 nan 0.000 0.449 184 N N -0.422 118.304 118.700 0.044 0.000 2.463 184 N HA -0.015 4.725 4.740 0.000 0.000 0.181 184 N C 0.860 176.375 175.510 0.007 0.000 1.078 184 N CA 1.002 54.079 53.050 0.045 0.000 0.902 184 N CB 0.777 39.278 38.487 0.023 0.000 0.970 184 N HN 0.220 nan 8.380 nan 0.000 0.451 185 G N 1.312 110.111 108.800 -0.002 0.000 2.215 185 G HA2 -0.208 3.752 3.960 0.000 0.000 0.198 185 G HA3 -0.208 3.752 3.960 0.000 0.000 0.198 185 G C 0.431 175.336 174.900 0.009 0.000 1.047 185 G CA -0.085 45.011 45.100 -0.005 0.000 0.747 185 G HN 0.350 nan 8.290 nan 0.000 0.495 186 E N -1.023 119.184 120.200 0.012 0.000 2.318 186 E HA 0.428 4.778 4.350 0.000 0.000 0.193 186 E C 1.043 177.686 176.600 0.071 0.000 0.998 186 E CA 0.752 57.176 56.400 0.041 0.000 0.859 186 E CB 0.866 30.599 29.700 0.055 0.000 0.812 186 E HN 0.671 nan 8.360 nan 0.000 0.492 187 I N -0.709 119.897 120.570 0.059 0.000 2.947 187 I HA 0.017 4.187 4.170 0.000 0.000 0.301 187 I C -0.711 175.458 176.117 0.086 0.000 1.453 187 I CA -0.561 60.795 61.300 0.094 0.000 0.984 187 I CB 2.054 40.142 38.000 0.147 0.000 1.333 187 I HN -0.270 nan 8.210 nan 0.000 0.475 188 D N 3.094 123.577 120.400 0.138 0.000 2.077 188 D HA 0.129 4.769 4.640 0.000 0.000 0.196 188 D C 0.378 176.791 176.300 0.187 0.000 0.986 188 D CA 1.681 55.788 54.000 0.178 0.000 0.829 188 D CB 0.071 41.022 40.800 0.252 0.000 0.983 188 D HN 0.537 nan 8.370 nan 0.000 0.453 189 A N -0.879 122.051 122.820 0.184 0.000 2.437 189 A HA 0.855 5.176 4.320 0.000 0.000 0.288 189 A C -1.417 176.135 177.584 -0.054 0.000 1.201 189 A CA -0.008 52.068 52.037 0.065 0.000 0.795 189 A CB 1.977 20.981 19.000 0.007 0.000 1.359 189 A HN 0.206 nan 8.150 nan 0.000 0.435 190 A N -0.321 122.407 122.820 -0.153 0.000 2.547 190 A HA 0.553 4.873 4.320 0.000 0.000 0.298 190 A C -1.900 175.559 177.584 -0.209 0.000 1.062 190 A CA -0.511 51.420 52.037 -0.177 0.000 0.748 190 A CB 0.520 19.393 19.000 -0.211 0.000 1.288 190 A HN 0.862 nan 8.150 nan 0.000 0.396 191 L N 3.514 124.629 121.223 -0.181 0.000 2.325 191 L HA 0.618 4.958 4.340 0.000 0.000 0.284 191 L C 0.481 177.301 176.870 -0.083 0.000 1.089 191 L CA 0.531 55.295 54.840 -0.128 0.000 0.836 191 L CB -0.391 41.663 42.059 -0.009 0.000 1.184 191 L HN 0.717 nan 8.230 nan 0.000 0.444 192 I N -0.373 120.141 120.570 -0.092 0.000 3.560 192 I HA 0.642 4.812 4.170 0.000 0.000 0.308 192 I C -0.762 175.323 176.117 -0.054 0.000 1.202 192 I CA -1.146 60.111 61.300 -0.071 0.000 1.023 192 I CB 1.922 39.853 38.000 -0.114 0.000 1.347 192 I HN 0.211 nan 8.210 nan 0.000 0.467 193 N N 2.588 121.261 118.700 -0.044 0.000 2.417 193 N HA 0.224 4.965 4.740 0.000 0.000 0.300 193 N C 0.378 175.802 175.510 -0.143 0.000 1.102 193 N CA -0.529 52.437 53.050 -0.141 0.000 0.886 193 N CB 1.405 39.666 38.487 -0.378 0.000 1.203 193 N HN 0.774 nan 8.380 nan 0.000 0.496 194 N N 1.785 120.460 118.700 -0.042 0.000 2.244 194 N HA -0.222 4.518 4.740 0.000 0.000 0.183 194 N C 1.426 177.050 175.510 0.190 0.000 1.016 194 N CA 1.405 54.545 53.050 0.149 0.000 0.866 194 N CB -0.381 38.289 38.487 0.304 0.000 0.980 194 N HN 0.704 nan 8.380 nan 0.000 0.430 195 Y N -0.139 120.167 120.300 0.009 0.000 2.224 195 Y HA -0.068 4.482 4.550 0.000 0.000 0.289 195 Y C 1.973 177.823 175.900 -0.084 0.000 1.146 195 Y CA 0.685 58.694 58.100 -0.152 0.000 1.182 195 Y CB -1.337 36.928 38.460 -0.324 0.000 0.983 195 Y HN -0.070 nan 8.280 nan 0.000 0.524 196 Y N -1.383 118.792 120.300 -0.208 0.000 2.333 196 Y HA -0.230 4.321 4.550 0.000 0.000 0.290 196 Y C 2.260 178.214 175.900 0.090 0.000 1.144 196 Y CA 1.181 59.226 58.100 -0.091 0.000 1.228 196 Y CB -0.368 37.919 38.460 -0.287 0.000 0.985 196 Y HN 0.391 nan 8.280 nan 0.000 0.542 197 W N -0.301 121.086 121.300 0.144 0.000 2.560 197 W HA -0.038 4.622 4.660 0.000 0.000 0.303 197 W C 2.283 178.947 176.519 0.242 0.000 1.151 197 W CA 1.444 58.893 57.345 0.174 0.000 1.426 197 W CB -0.801 28.727 29.460 0.114 0.000 1.135 197 W HN -0.006 nan 8.180 nan 0.000 0.522 198 H N 0.291 119.560 119.070 0.331 0.000 2.325 198 H HA -0.250 4.306 4.556 0.000 0.000 0.293 198 H C 2.248 177.584 175.328 0.014 0.000 1.106 198 H CA 3.148 59.279 56.048 0.139 0.000 1.247 198 H CB -0.928 28.971 29.762 0.229 0.000 1.359 198 H HN 0.228 nan 8.280 nan 0.000 0.488 199 A N -0.218 122.710 122.820 0.179 0.000 1.972 199 A HA -0.171 4.149 4.320 0.000 0.000 0.219 199 A C 2.191 179.807 177.584 0.053 0.000 1.169 199 A CA 1.490 53.635 52.037 0.180 0.000 0.635 199 A CB -0.835 18.245 19.000 0.134 0.000 0.810 199 A HN 0.457 nan 8.150 nan 0.000 0.446 200 F N 0.837 120.666 119.950 -0.201 0.000 2.098 200 F HA 0.065 4.592 4.527 0.000 0.000 0.294 200 F C 2.530 178.071 175.800 -0.431 0.000 1.107 200 F CA 0.957 58.787 58.000 -0.284 0.000 1.234 200 F CB -0.653 38.157 39.000 -0.316 0.000 1.002 200 F HN 0.237 nan 8.300 nan 0.000 0.472 201 A N 0.892 123.213 122.820 -0.831 0.000 1.892 201 A HA -0.277 4.043 4.320 0.000 0.000 0.218 201 A C 2.417 179.683 177.584 -0.530 0.000 1.188 201 A CA 2.044 53.535 52.037 -0.910 0.000 0.631 201 A CB -1.019 17.135 19.000 -1.411 0.000 0.822 201 A HN 0.507 nan 8.150 nan 0.000 0.447 202 R N -0.095 120.202 120.500 -0.339 0.000 2.152 202 R HA -0.162 4.178 4.340 0.000 0.000 0.232 202 R C 2.118 178.296 176.300 -0.204 0.000 1.117 202 R CA 1.620 57.604 56.100 -0.193 0.000 0.981 202 R CB -0.273 30.000 30.300 -0.044 0.000 0.870 202 R HN 0.766 nan 8.270 nan 0.000 0.451 203 E N 0.643 120.689 120.200 -0.256 0.000 2.007 203 E HA -0.211 4.139 4.350 0.000 0.000 0.194 203 E C 1.280 177.715 176.600 -0.276 0.000 0.999 203 E CA 1.285 57.546 56.400 -0.231 0.000 0.811 203 E CB 0.123 29.676 29.700 -0.245 0.000 0.762 203 E HN 0.208 nan 8.360 nan 0.000 0.450 204 K N -0.355 119.782 120.400 -0.439 0.000 2.098 204 K HA 0.122 4.442 4.320 0.000 0.000 0.203 204 K C 0.820 177.253 176.600 -0.277 0.000 1.051 204 K CA 0.990 57.057 56.287 -0.365 0.000 0.957 204 K CB 0.277 32.476 32.500 -0.501 0.000 0.738 204 K HN 0.332 nan 8.250 nan 0.000 0.447 205 G N 0.526 109.140 108.800 -0.310 0.000 2.801 205 G HA2 -0.146 3.814 3.960 0.000 0.000 0.648 205 G HA3 -0.146 3.814 3.960 0.000 0.000 0.648 205 G C 0.180 174.947 174.900 -0.223 0.000 1.415 205 G CA -0.251 44.718 45.100 -0.218 0.000 0.887 205 G HN -0.075 nan 8.290 nan 0.000 0.627 206 V N 1.829 121.638 119.914 -0.174 0.000 2.439 206 V HA -0.188 3.932 4.120 0.000 0.000 0.253 206 V C 2.296 178.358 176.094 -0.053 0.000 1.074 206 V CA 2.965 65.204 62.300 -0.102 0.000 1.076 206 V CB -0.099 31.720 31.823 -0.008 0.000 0.664 206 V HN 0.749 nan 8.190 nan 0.000 0.461 207 Q N -0.352 119.409 119.800 -0.065 0.000 2.482 207 Q HA 0.000 4.341 4.340 0.000 0.000 0.209 207 Q C 1.352 177.305 176.000 -0.079 0.000 0.961 207 Q CA 1.071 56.846 55.803 -0.045 0.000 0.945 207 Q CB -0.391 28.325 28.738 -0.037 0.000 1.012 207 Q HN 0.830 nan 8.270 nan 0.000 0.515 208 N N -0.932 117.684 118.700 -0.140 0.000 2.210 208 N HA 0.075 4.815 4.740 0.000 0.000 0.203 208 N C -0.366 174.951 175.510 -0.321 0.000 1.175 208 N CA -0.166 52.759 53.050 -0.209 0.000 0.894 208 N CB 1.370 39.735 38.487 -0.203 0.000 1.041 208 N HN -0.114 nan 8.380 nan 0.000 0.506 209 V N 2.477 122.265 119.914 -0.210 0.000 2.508 209 V HA -0.014 4.106 4.120 0.000 0.000 0.281 209 V C 0.904 176.987 176.094 -0.019 0.000 1.041 209 V CA 0.158 62.407 62.300 -0.085 0.000 1.016 209 V CB 0.791 32.651 31.823 0.063 0.000 0.984 209 V HN 0.359 nan 8.190 nan 0.000 0.478 210 H N 1.838 121.002 119.070 0.157 0.000 2.544 210 H HA 0.102 4.658 4.556 0.000 0.000 0.269 210 H C 0.852 176.214 175.328 0.057 0.000 0.970 210 H CA 0.406 56.509 56.048 0.091 0.000 1.219 210 H CB 0.372 30.177 29.762 0.072 0.000 1.421 210 H HN 0.585 nan 8.280 nan 0.000 0.555 211 T N 1.812 116.508 114.554 0.237 0.000 2.945 211 T HA 0.587 4.937 4.350 0.000 0.000 0.286 211 T C 0.521 175.174 174.700 -0.077 0.000 1.025 211 T CA -0.862 61.269 62.100 0.051 0.000 1.039 211 T CB 2.391 71.326 68.868 0.111 0.000 1.068 211 T HN 0.033 nan 8.240 nan 0.000 0.497 212 R N 0.382 120.527 120.500 -0.592 0.000 2.817 212 R HA 0.589 4.929 4.340 0.000 0.000 0.268 212 R C -1.272 174.570 176.300 -0.764 0.000 1.027 212 R CA -0.897 54.711 56.100 -0.820 0.000 0.928 212 R CB 1.303 31.245 30.300 -0.597 0.000 1.228 212 R HN 0.527 nan 8.270 nan 0.000 0.469 213 L N 0.805 121.668 121.223 -0.601 0.000 2.325 213 L HA 0.510 4.851 4.340 0.000 0.000 0.278 213 L C 0.377 177.270 176.870 0.037 0.000 1.023 213 L CA -0.609 54.051 54.840 -0.300 0.000 0.811 213 L CB 1.399 43.235 42.059 -0.371 0.000 1.249 213 L HN 0.514 nan 8.230 nan 0.000 0.431 214 N N 1.429 120.084 118.700 -0.076 0.000 2.361 214 N HA 0.552 5.293 4.740 0.000 0.000 0.302 214 N C -1.753 173.592 175.510 -0.274 0.000 1.074 214 N CA -0.543 52.491 53.050 -0.027 0.000 0.850 214 N CB 1.349 39.775 38.487 -0.101 0.000 1.228 214 N HN 0.301 nan 8.380 nan 0.000 0.491 215 F N 3.017 122.961 119.950 -0.010 0.000 2.496 215 F HA 0.193 4.720 4.527 0.000 0.000 0.341 215 F C 1.314 177.066 175.800 -0.079 0.000 1.134 215 F CA -0.898 57.079 58.000 -0.038 0.000 0.968 215 F CB 1.488 40.474 39.000 -0.024 0.000 1.205 215 F HN 0.299 nan 8.300 nan 0.000 0.436 216 V N 1.652 121.563 119.914 -0.006 0.000 2.295 216 V HA -0.066 4.054 4.120 0.000 0.000 0.246 216 V C 1.406 177.268 176.094 -0.387 0.000 1.049 216 V CA 1.189 63.397 62.300 -0.152 0.000 1.024 216 V CB -0.923 30.788 31.823 -0.187 0.000 0.648 216 V HN 0.954 nan 8.190 nan 0.000 0.447 217 R N -0.618 119.700 120.500 -0.302 0.000 4.065 217 R HA -0.276 4.064 4.340 0.000 0.000 0.330 217 R C 0.673 176.658 176.300 -0.525 0.000 0.241 217 R CA 1.077 57.008 56.100 -0.282 0.000 1.092 217 R CB -1.811 28.414 30.300 -0.125 0.000 1.080 217 R HN 1.165 nan 8.270 nan 0.000 0.522 218 H N 2.212 121.288 119.070 0.010 0.000 2.458 218 H HA -0.198 4.358 4.556 0.000 0.000 0.322 218 H C -0.001 175.322 175.328 -0.010 0.000 1.038 218 H CA 1.285 57.332 56.048 -0.001 0.000 1.120 218 H CB -1.263 28.497 29.762 -0.003 0.000 1.489 218 H HN 0.576 nan 8.280 nan 0.000 0.399 219 R N -2.809 117.716 120.500 0.041 0.000 3.953 219 R HA -0.225 4.116 4.340 0.000 0.000 0.340 219 R C 0.037 176.356 176.300 0.032 0.000 1.195 219 R CA 1.265 57.384 56.100 0.033 0.000 0.929 219 R CB -2.467 27.862 30.300 0.049 0.000 1.402 219 R HN 0.820 nan 8.270 nan 0.000 0.540 220 D N 0.571 120.979 120.400 0.013 0.000 2.382 220 D HA 0.126 4.766 4.640 0.000 0.000 0.240 220 D C -1.124 175.132 176.300 -0.073 0.000 1.146 220 D CA -1.367 52.636 54.000 0.005 0.000 0.897 220 D CB 0.844 41.617 40.800 -0.046 0.000 1.197 220 D HN -0.136 nan 8.370 nan 0.000 0.432 221 P HA 0.017 nan 4.420 nan 0.000 0.219 221 P C 0.858 178.052 177.300 -0.176 0.000 1.146 221 P CA 1.070 64.069 63.100 -0.170 0.000 0.808 221 P CB 0.174 31.711 31.700 -0.272 0.000 0.779 222 G N -0.964 107.744 108.800 -0.154 0.000 3.124 222 G HA2 0.177 4.138 3.960 0.000 0.000 0.212 222 G HA3 0.177 4.138 3.960 0.000 0.000 0.212 222 G C 0.839 175.683 174.900 -0.094 0.000 1.181 222 G CA 0.387 45.420 45.100 -0.112 0.000 0.803 222 G HN 0.315 nan 8.290 nan 0.000 0.529 223 A N 0.184 122.946 122.820 -0.096 0.000 2.701 223 A HA 0.583 4.903 4.320 0.000 0.000 0.297 223 A C 0.110 177.659 177.584 -0.059 0.000 1.197 223 A CA -0.527 51.466 52.037 -0.073 0.000 0.963 223 A CB 0.045 18.984 19.000 -0.102 0.000 1.175 223 A HN 0.291 nan 8.150 nan 0.000 0.531 224 L N 0.792 121.980 121.223 -0.058 0.000 2.426 224 L HA 0.451 4.791 4.340 0.000 0.000 0.271 224 L C -0.510 176.330 176.870 -0.049 0.000 1.169 224 L CA 0.431 55.248 54.840 -0.038 0.000 0.836 224 L CB 1.217 43.256 42.059 -0.034 0.000 1.112 224 L HN 0.072 nan 8.230 nan 0.000 0.465 225 V N 4.351 124.239 119.914 -0.043 0.000 2.409 225 V HA 0.388 4.508 4.120 0.000 0.000 0.291 225 V C 0.109 176.133 176.094 -0.116 0.000 1.020 225 V CA -0.594 61.615 62.300 -0.151 0.000 0.848 225 V CB 1.560 33.220 31.823 -0.272 0.000 0.990 225 V HN 0.882 nan 8.190 nan 0.000 0.430 226 T N 5.011 119.486 114.554 -0.131 0.000 2.856 226 T HA 0.538 4.888 4.350 0.000 0.000 0.292 226 T C -0.647 173.950 174.700 -0.173 0.000 0.980 226 T CA 0.117 62.195 62.100 -0.036 0.000 1.091 226 T CB 0.415 69.286 68.868 0.006 0.000 0.936 226 T HN 0.406 nan 8.240 nan 0.000 0.503 227 Y N 0.977 121.259 120.300 -0.030 0.000 2.453 227 Y HA 0.570 5.120 4.550 0.000 0.000 0.326 227 Y C 0.782 176.634 175.900 -0.079 0.000 1.186 227 Y CA -0.625 57.454 58.100 -0.036 0.000 1.200 227 Y CB 1.711 40.165 38.460 -0.009 0.000 1.247 227 Y HN 0.596 nan 8.280 nan 0.000 0.482 228 S N 0.252 115.989 115.700 0.061 0.000 2.600 228 S HA 0.941 5.411 4.470 0.000 0.000 0.300 228 S C -0.467 174.127 174.600 -0.010 0.000 1.087 228 S CA 0.086 58.245 58.200 -0.068 0.000 0.965 228 S CB 1.584 64.691 63.200 -0.155 0.000 1.089 228 S HN 1.102 nan 8.310 nan 0.000 0.496 229 G N 0.441 109.183 108.800 -0.097 0.000 2.495 229 G HA2 0.749 4.709 3.960 0.000 0.000 0.294 229 G HA3 0.749 4.709 3.960 0.000 0.000 0.294 229 G C -1.448 173.447 174.900 -0.007 0.000 1.397 229 G CA -0.037 45.076 45.100 0.021 0.000 0.790 229 G HN 1.328 nan 8.290 nan 0.000 0.486 230 A N -1.453 121.437 122.820 0.117 0.000 2.594 230 A HA 1.107 5.427 4.320 0.000 0.000 0.291 230 A C -0.403 177.297 177.584 0.194 0.000 1.105 230 A CA 0.176 52.290 52.037 0.128 0.000 0.694 230 A CB 1.510 20.625 19.000 0.192 0.000 1.291 230 A HN 2.541 nan 8.150 nan 0.000 0.410 231 A N -0.496 122.450 122.820 0.210 0.000 2.587 231 A HA 0.772 5.092 4.320 0.000 0.000 0.293 231 A C -1.297 176.410 177.584 0.205 0.000 1.087 231 A CA -0.158 52.024 52.037 0.241 0.000 0.692 231 A CB 1.232 20.415 19.000 0.304 0.000 1.291 231 A HN 2.186 nan 8.150 nan 0.000 0.407 232 V N 2.036 122.046 119.914 0.160 0.000 2.435 232 V HA 0.626 4.747 4.120 0.000 0.000 0.290 232 V C -0.876 175.274 176.094 0.092 0.000 1.030 232 V CA -0.640 61.731 62.300 0.118 0.000 0.881 232 V CB 0.904 32.783 31.823 0.093 0.000 0.983 232 V HN 0.772 nan 8.190 nan 0.000 0.445 233 L N 6.336 127.593 121.223 0.056 0.000 2.439 233 L HA 0.383 4.723 4.340 0.000 0.000 0.269 233 L C 1.396 178.275 176.870 0.015 0.000 1.179 233 L CA 0.235 55.087 54.840 0.020 0.000 0.828 233 L CB 0.855 42.889 42.059 -0.041 0.000 1.106 233 L HN 0.878 nan 8.230 nan 0.000 0.467 234 K N -0.525 119.883 120.400 0.013 0.000 2.296 234 K HA -0.064 4.257 4.320 0.000 0.000 0.200 234 K C 1.354 177.954 176.600 -0.001 0.000 1.048 234 K CA 1.326 57.620 56.287 0.012 0.000 0.966 234 K CB -0.517 31.992 32.500 0.015 0.000 0.754 234 K HN 0.520 nan 8.250 nan 0.000 0.466 235 S N -0.320 115.371 115.700 -0.015 0.000 2.562 235 S HA 0.059 4.529 4.470 0.000 0.000 0.221 235 S C 0.773 175.358 174.600 -0.025 0.000 0.975 235 S CA -0.300 57.887 58.200 -0.022 0.000 0.918 235 S CB -0.444 62.735 63.200 -0.035 0.000 0.772 235 S HN 0.275 nan 8.310 nan 0.000 0.531 236 S N 1.715 117.402 115.700 -0.023 0.000 2.673 236 S HA 0.010 4.480 4.470 0.000 0.000 0.308 236 S C 0.981 175.575 174.600 -0.010 0.000 1.246 236 S CA -0.228 57.960 58.200 -0.021 0.000 1.077 236 S CB 0.253 63.450 63.200 -0.006 0.000 0.814 236 S HN 0.456 nan 8.310 nan 0.000 0.503 237 Q N 3.429 123.222 119.800 -0.013 0.000 2.360 237 Q HA 0.149 4.489 4.340 0.000 0.000 0.202 237 Q C -0.156 175.844 176.000 0.000 0.000 0.915 237 Q CA 0.443 56.242 55.803 -0.005 0.000 0.943 237 Q CB -0.016 28.718 28.738 -0.007 0.000 1.064 237 Q HN 0.767 nan 8.270 nan 0.000 0.511 238 N N -0.190 118.511 118.700 0.002 0.000 2.571 238 N HA 0.083 4.823 4.740 0.000 0.000 0.298 238 N C 0.467 175.991 175.510 0.023 0.000 1.671 238 N CA -0.130 52.927 53.050 0.011 0.000 0.900 238 N CB 1.044 39.535 38.487 0.007 0.000 1.365 238 N HN -0.049 nan 8.380 nan 0.000 0.493 239 K N 1.748 122.161 120.400 0.022 0.000 1.976 239 K HA -0.308 4.013 4.320 0.000 0.000 0.233 239 K C 1.453 178.081 176.600 0.047 0.000 1.032 239 K CA 2.561 58.866 56.287 0.031 0.000 1.032 239 K CB -0.070 32.445 32.500 0.025 0.000 0.733 239 K HN 0.399 nan 8.250 nan 0.000 0.448 240 D N -0.346 120.083 120.400 0.048 0.000 2.311 240 D HA -0.219 4.421 4.640 0.000 0.000 0.212 240 D C 1.634 177.987 176.300 0.088 0.000 0.972 240 D CA 1.337 55.374 54.000 0.061 0.000 0.887 240 D CB -0.254 40.576 40.800 0.050 0.000 0.915 240 D HN 0.582 nan 8.370 nan 0.000 0.497 241 E N 0.293 120.545 120.200 0.087 0.000 2.158 241 E HA -0.004 4.346 4.350 0.000 0.000 0.191 241 E C 1.941 178.637 176.600 0.161 0.000 0.982 241 E CA 0.690 57.166 56.400 0.128 0.000 0.823 241 E CB 0.066 29.820 29.700 0.089 0.000 0.766 241 E HN 0.340 nan 8.360 nan 0.000 0.468 242 A N 0.911 123.790 122.820 0.098 0.000 2.030 242 A HA -0.008 4.313 4.320 0.000 0.000 0.215 242 A C 1.809 179.467 177.584 0.124 0.000 1.164 242 A CA 0.487 52.575 52.037 0.086 0.000 0.697 242 A CB -0.008 19.018 19.000 0.044 0.000 0.827 242 A HN 0.055 nan 8.150 nan 0.000 0.457 243 K N -0.479 119.984 120.400 0.105 0.000 2.432 243 K HA 0.009 4.329 4.320 0.000 0.000 0.196 243 K C 1.117 177.780 176.600 0.104 0.000 1.038 243 K CA 0.791 57.133 56.287 0.091 0.000 0.986 243 K CB 0.067 32.610 32.500 0.072 0.000 0.782 243 K HN 0.091 nan 8.250 nan 0.000 0.485 244 K N -0.281 120.212 120.400 0.154 0.000 2.393 244 K HA 0.056 4.376 4.320 0.000 0.000 0.193 244 K C 1.044 177.771 176.600 0.212 0.000 1.026 244 K CA 0.220 56.639 56.287 0.220 0.000 1.064 244 K CB 0.078 32.752 32.500 0.291 0.000 0.833 244 K HN 0.040 nan 8.250 nan 0.000 0.521 245 F N -0.693 119.134 119.950 -0.206 0.000 2.317 245 F HA 0.028 4.555 4.527 0.000 0.000 0.290 245 F C 1.426 177.052 175.800 -0.289 0.000 1.075 245 F CA 0.520 58.092 58.000 -0.713 0.000 1.380 245 F CB -0.030 38.490 39.000 -0.800 0.000 1.093 245 F HN -0.248 nan 8.300 nan 0.000 0.524 246 V N 0.748 120.531 119.914 -0.217 0.000 2.515 246 V HA -0.191 3.929 4.120 0.000 0.000 0.250 246 V C 2.720 178.729 176.094 -0.142 0.000 1.058 246 V CA 1.572 63.745 62.300 -0.212 0.000 1.064 246 V CB -1.487 30.328 31.823 -0.012 0.000 0.675 246 V HN 0.432 nan 8.190 nan 0.000 0.461 247 A N -0.386 122.409 122.820 -0.041 0.000 1.933 247 A HA -0.217 4.103 4.320 0.000 0.000 0.218 247 A C 2.081 179.689 177.584 0.041 0.000 1.175 247 A CA 1.776 53.825 52.037 0.020 0.000 0.628 247 A CB -0.647 18.400 19.000 0.079 0.000 0.814 247 A HN 0.518 nan 8.150 nan 0.000 0.444 248 F N 0.629 120.495 119.950 -0.140 0.000 2.186 248 F HA -0.042 4.485 4.527 0.000 0.000 0.299 248 F C 1.710 177.407 175.800 -0.172 0.000 1.090 248 F CA 1.278 59.220 58.000 -0.096 0.000 1.307 248 F CB -0.234 38.744 39.000 -0.037 0.000 1.019 248 F HN 0.123 nan 8.300 nan 0.000 0.489 249 L N -0.355 120.664 121.223 -0.339 0.000 2.456 249 L HA -0.083 4.258 4.340 0.000 0.000 0.224 249 L C 2.382 179.119 176.870 -0.221 0.000 1.148 249 L CA 0.808 55.426 54.840 -0.370 0.000 0.825 249 L CB -0.927 40.902 42.059 -0.383 0.000 0.937 249 L HN 0.256 nan 8.230 nan 0.000 0.450 250 A N -0.300 122.425 122.820 -0.160 0.000 2.063 250 A HA 0.306 4.626 4.320 0.000 0.000 0.211 250 A C 1.388 178.927 177.584 -0.075 0.000 1.177 250 A CA 0.598 52.587 52.037 -0.081 0.000 0.759 250 A CB -0.301 18.677 19.000 -0.036 0.000 0.857 250 A HN 0.319 nan 8.150 nan 0.000 0.468 251 G N -1.015 107.718 108.800 -0.112 0.000 2.557 251 G HA2 0.384 4.345 3.960 0.000 0.000 0.292 251 G HA3 0.384 4.345 3.960 0.000 0.000 0.292 251 G C 0.531 175.359 174.900 -0.120 0.000 1.237 251 G CA -0.244 44.809 45.100 -0.078 0.000 0.978 251 G HN 0.261 nan 8.290 nan 0.000 0.498 252 K N -0.399 119.965 120.400 -0.061 0.000 2.020 252 K HA -0.145 4.175 4.320 0.000 0.000 0.212 252 K C 2.290 178.818 176.600 -0.120 0.000 1.050 252 K CA 1.645 57.898 56.287 -0.056 0.000 0.929 252 K CB -0.093 32.389 32.500 -0.030 0.000 0.714 252 K HN 0.468 nan 8.250 nan 0.000 0.443 253 E N 0.004 120.122 120.200 -0.137 0.000 2.068 253 E HA -0.220 4.130 4.350 0.000 0.000 0.207 253 E C 2.228 178.550 176.600 -0.464 0.000 1.032 253 E CA 1.925 58.223 56.400 -0.169 0.000 0.839 253 E CB -0.480 29.221 29.700 0.003 0.000 0.758 253 E HN 0.531 nan 8.360 nan 0.000 0.457 254 G N 0.887 109.127 108.800 -0.932 0.000 2.394 254 G HA2 -0.238 3.722 3.960 0.000 0.000 0.214 254 G HA3 -0.238 3.722 3.960 0.000 0.000 0.214 254 G C 1.533 176.204 174.900 -0.381 0.000 1.176 254 G CA 0.354 44.862 45.100 -0.987 0.000 0.786 254 G HN 0.137 nan 8.290 nan 0.000 0.533 255 Q N 0.081 119.726 119.800 -0.259 0.000 2.061 255 Q HA -0.107 4.233 4.340 0.000 0.000 0.204 255 Q C 2.541 178.499 176.000 -0.069 0.000 0.984 255 Q CA 1.235 56.968 55.803 -0.117 0.000 0.846 255 Q CB -0.350 28.346 28.738 -0.069 0.000 0.902 255 Q HN 0.507 nan 8.270 nan 0.000 0.421 256 R N 0.289 120.746 120.500 -0.072 0.000 2.096 256 R HA -0.107 4.233 4.340 0.000 0.000 0.235 256 R C 2.159 178.457 176.300 -0.003 0.000 1.127 256 R CA 1.152 57.237 56.100 -0.025 0.000 0.968 256 R CB -0.129 30.159 30.300 -0.020 0.000 0.861 256 R HN 0.236 nan 8.270 nan 0.000 0.440 257 A N 1.012 123.818 122.820 -0.024 0.000 1.877 257 A HA -0.170 4.150 4.320 0.000 0.000 0.216 257 A C 2.021 179.638 177.584 0.055 0.000 1.186 257 A CA 1.297 53.353 52.037 0.032 0.000 0.620 257 A CB -0.589 18.442 19.000 0.053 0.000 0.822 257 A HN 0.394 nan 8.150 nan 0.000 0.443 258 L N -0.496 120.746 121.223 0.031 0.000 2.027 258 L HA -0.097 4.243 4.340 0.000 0.000 0.206 258 L C 2.409 179.328 176.870 0.082 0.000 1.074 258 L CA 2.812 57.688 54.840 0.060 0.000 0.745 258 L CB -1.105 40.976 42.059 0.037 0.000 0.898 258 L HN 0.341 nan 8.230 nan 0.000 0.433 259 T N 0.141 114.735 114.554 0.065 0.000 2.653 259 T HA -0.269 4.081 4.350 0.000 0.000 0.268 259 T C 1.853 176.680 174.700 0.212 0.000 1.035 259 T CA 1.681 63.846 62.100 0.109 0.000 1.154 259 T CB -0.596 68.308 68.868 0.058 0.000 0.862 259 T HN 0.585 nan 8.240 nan 0.000 0.441 260 A N 0.481 123.380 122.820 0.132 0.000 2.070 260 A HA 0.005 4.325 4.320 0.000 0.000 0.220 260 A C 2.404 180.086 177.584 0.164 0.000 1.159 260 A CA 1.834 53.928 52.037 0.095 0.000 0.656 260 A CB -0.437 18.594 19.000 0.052 0.000 0.800 260 A HN 0.572 nan 8.150 nan 0.000 0.453 261 V N -5.020 115.053 119.914 0.266 0.000 3.431 261 V HA 0.451 4.571 4.120 0.000 0.000 0.255 261 V C 0.526 176.831 176.094 0.351 0.000 1.403 261 V CA 0.230 62.715 62.300 0.308 0.000 1.101 261 V CB -0.224 31.712 31.823 0.188 0.000 0.891 261 V HN 0.247 nan 8.190 nan 0.000 0.446 262 R N 1.862 122.473 120.500 0.185 0.000 2.387 262 R HA 0.764 5.104 4.340 0.000 0.000 0.314 262 R C 0.365 176.388 176.300 -0.461 0.000 0.958 262 R CA 0.103 56.134 56.100 -0.114 0.000 0.846 262 R CB 1.335 31.596 30.300 -0.065 0.000 1.147 262 R HN 0.343 nan 8.270 nan 0.000 0.447 263 A N 4.474 126.723 122.820 -0.952 0.000 2.358 263 A HA 0.078 4.398 4.320 0.000 0.000 0.232 263 A C -0.232 177.031 177.584 -0.535 0.000 1.498 263 A CA 0.217 51.567 52.037 -1.145 0.000 1.400 263 A CB -0.726 17.660 19.000 -1.025 0.000 0.852 263 A HN 0.735 nan 8.150 nan 0.000 0.605 264 E N -0.623 119.368 120.200 -0.349 0.000 2.222 264 E HA 0.391 4.741 4.350 0.000 0.000 0.272 264 E C -1.350 175.159 176.600 -0.153 0.000 0.982 264 E CA -0.745 55.559 56.400 -0.159 0.000 0.842 264 E CB 0.945 30.576 29.700 -0.116 0.000 1.144 264 E HN 0.481 nan 8.360 nan 0.000 0.397 265 Y N 1.760 121.986 120.300 -0.123 0.000 2.436 265 Y HA 0.184 4.734 4.550 0.000 0.000 0.343 265 Y C -2.029 173.828 175.900 -0.072 0.000 1.008 265 Y CA -2.401 55.644 58.100 -0.093 0.000 1.241 265 Y CB 0.082 38.480 38.460 -0.104 0.000 1.153 265 Y HN 0.249 nan 8.280 nan 0.000 0.521 266 P HA 0.095 nan 4.420 nan 0.000 0.271 266 P C 0.320 177.656 177.300 0.060 0.000 1.216 266 P CA -0.006 63.118 63.100 0.040 0.000 0.776 266 P CB 0.880 32.590 31.700 0.016 0.000 0.881 267 L N 0.918 122.176 121.223 0.058 0.000 2.592 267 L HA 0.138 4.478 4.340 0.000 0.000 0.227 267 L C 0.953 177.845 176.870 0.037 0.000 1.127 267 L CA 0.344 55.227 54.840 0.072 0.000 0.884 267 L CB -0.261 41.864 42.059 0.111 0.000 1.065 267 L HN 0.431 nan 8.230 nan 0.000 0.457 268 N N 2.085 120.798 118.700 0.022 0.000 2.462 268 N HA 0.133 4.873 4.740 0.000 0.000 0.242 268 N C -1.709 173.795 175.510 -0.010 0.000 1.010 268 N CA -1.656 51.399 53.050 0.008 0.000 0.939 268 N CB 1.589 40.091 38.487 0.026 0.000 1.127 268 N HN -0.068 nan 8.380 nan 0.000 0.509 269 P HA -0.099 nan 4.420 nan 0.000 0.234 269 P C 0.351 177.584 177.300 -0.112 0.000 1.162 269 P CA 0.871 63.906 63.100 -0.109 0.000 0.759 269 P CB 0.162 31.761 31.700 -0.168 0.000 0.813 270 H N -0.870 118.201 119.070 0.001 0.000 2.539 270 H HA 0.210 4.766 4.556 0.000 0.000 0.267 270 H C 0.415 175.739 175.328 -0.006 0.000 0.982 270 H CA 0.145 56.191 56.048 -0.003 0.000 1.146 270 H CB 0.341 30.099 29.762 -0.006 0.000 1.382 270 H HN 0.027 nan 8.280 nan 0.000 0.577 271 V N 1.495 121.465 119.914 0.093 0.000 2.555 271 V HA 0.233 4.354 4.120 0.000 0.000 0.302 271 V C 0.067 176.179 176.094 0.031 0.000 1.038 271 V CA -0.839 61.492 62.300 0.051 0.000 0.887 271 V CB 2.694 34.534 31.823 0.027 0.000 0.991 271 V HN -0.177 nan 8.190 nan 0.000 0.434 272 V N 3.192 123.121 119.914 0.025 0.000 2.472 272 V HA 0.437 4.557 4.120 0.000 0.000 0.290 272 V C 0.559 176.662 176.094 0.015 0.000 1.037 272 V CA -0.174 62.136 62.300 0.017 0.000 0.908 272 V CB 1.786 33.619 31.823 0.016 0.000 0.985 272 V HN 0.936 nan 8.190 nan 0.000 0.454 273 S N 2.516 118.224 115.700 0.013 0.000 2.624 273 S HA 0.178 4.648 4.470 0.000 0.000 0.263 273 S C 1.277 175.901 174.600 0.041 0.000 1.287 273 S CA 0.281 58.509 58.200 0.047 0.000 0.990 273 S CB 1.143 64.366 63.200 0.038 0.000 0.950 273 S HN 1.046 nan 8.310 nan 0.000 0.561 274 T N 0.233 114.811 114.554 0.041 0.000 3.069 274 T HA 0.362 4.713 4.350 0.000 0.000 0.252 274 T C -0.061 174.470 174.700 -0.280 0.000 1.053 274 T CA -0.181 61.832 62.100 -0.145 0.000 0.964 274 T CB -0.429 68.286 68.868 -0.255 0.000 1.005 274 T HN 0.339 nan 8.240 nan 0.000 0.532 275 F N 1.504 121.464 119.950 0.016 0.000 2.507 275 F HA 0.491 5.018 4.527 0.000 0.000 0.327 275 F C 0.406 176.275 175.800 0.114 0.000 1.068 275 F CA -1.746 56.324 58.000 0.116 0.000 0.965 275 F CB 0.953 40.019 39.000 0.109 0.000 1.192 275 F HN -0.161 nan 8.300 nan 0.000 0.476 276 N N 3.449 122.433 118.700 0.474 0.000 2.605 276 N HA 0.175 4.915 4.740 0.000 0.000 0.282 276 N C -1.132 174.564 175.510 0.311 0.000 1.206 276 N CA 0.308 53.564 53.050 0.343 0.000 1.074 276 N CB -0.148 38.534 38.487 0.324 0.000 1.434 276 N HN 0.395 nan 8.380 nan 0.000 0.506 277 L N 2.010 123.255 121.223 0.037 0.000 2.356 277 L HA 0.275 4.615 4.340 0.000 0.000 0.277 277 L C 0.806 177.625 176.870 -0.085 0.000 0.996 277 L CA -1.026 53.703 54.840 -0.184 0.000 0.822 277 L CB 1.616 43.263 42.059 -0.687 0.000 1.256 277 L HN 0.284 nan 8.230 nan 0.000 0.413 278 E N 2.847 123.038 120.200 -0.015 0.000 2.409 278 E HA 0.251 4.602 4.350 0.000 0.000 0.257 278 E C -2.579 174.071 176.600 0.083 0.000 1.150 278 E CA -1.978 54.427 56.400 0.008 0.000 0.942 278 E CB -0.238 29.427 29.700 -0.059 0.000 0.979 278 E HN 0.206 nan 8.360 nan 0.000 0.447 279 P HA 0.003 nan 4.420 nan 0.000 0.262 279 P C 0.865 178.224 177.300 0.098 0.000 1.182 279 P CA 0.143 63.282 63.100 0.066 0.000 0.761 279 P CB 0.308 32.024 31.700 0.026 0.000 0.795 280 I N 2.976 123.638 120.570 0.153 0.000 2.381 280 I HA -0.341 3.829 4.170 0.000 0.000 0.255 280 I C 1.508 177.614 176.117 -0.018 0.000 1.140 280 I CA 1.781 63.121 61.300 0.066 0.000 1.404 280 I CB -0.012 38.030 38.000 0.070 0.000 1.075 280 I HN 0.350 nan 8.210 nan 0.000 0.433 281 A N -0.221 122.603 122.820 0.008 0.000 2.169 281 A HA -0.117 4.204 4.320 0.000 0.000 0.212 281 A C 2.077 179.653 177.584 -0.013 0.000 1.153 281 A CA 0.847 52.883 52.037 -0.002 0.000 0.756 281 A CB -0.240 18.763 19.000 0.005 0.000 0.813 281 A HN 0.317 nan 8.150 nan 0.000 0.471 282 K N -0.080 120.308 120.400 -0.019 0.000 2.243 282 K HA 0.218 4.538 4.320 0.000 0.000 0.201 282 K C 1.466 178.033 176.600 -0.055 0.000 1.051 282 K CA 0.546 56.815 56.287 -0.031 0.000 0.970 282 K CB -0.410 32.070 32.500 -0.032 0.000 0.755 282 K HN 0.484 nan 8.250 nan 0.000 0.465 283 L N 0.801 121.973 121.223 -0.085 0.000 2.265 283 L HA -0.097 4.244 4.340 0.000 0.000 0.215 283 L C 0.101 176.935 176.870 -0.060 0.000 1.117 283 L CA 0.770 55.549 54.840 -0.102 0.000 0.782 283 L CB -0.539 41.416 42.059 -0.172 0.000 0.914 283 L HN 0.299 nan 8.230 nan 0.000 0.441 284 E N -0.332 119.843 120.200 -0.042 0.000 2.228 284 E HA -0.217 4.133 4.350 0.000 0.000 0.213 284 E C 0.267 176.852 176.600 -0.025 0.000 1.282 284 E CA 0.048 56.436 56.400 -0.020 0.000 0.707 284 E CB -0.895 28.802 29.700 -0.005 0.000 1.150 284 E HN 0.529 nan 8.360 nan 0.000 0.362 285 A N 1.777 124.580 122.820 -0.027 0.000 2.425 285 A HA 0.409 4.729 4.320 0.000 0.000 0.249 285 A C -1.649 175.937 177.584 0.004 0.000 1.084 285 A CA -1.002 51.023 52.037 -0.020 0.000 0.781 285 A CB 0.285 19.273 19.000 -0.020 0.000 1.019 285 A HN 0.090 nan 8.150 nan 0.000 0.490 286 P HA 0.110 nan 4.420 nan 0.000 0.271 286 P C -0.930 176.381 177.300 0.018 0.000 1.218 286 P CA -0.042 63.062 63.100 0.006 0.000 0.780 286 P CB 0.584 32.279 31.700 -0.008 0.000 0.901 287 Q N 0.763 120.570 119.800 0.012 0.000 2.279 287 Q HA 0.445 4.785 4.340 0.000 0.000 0.256 287 Q C -0.377 175.625 176.000 0.003 0.000 0.937 287 Q CA -0.466 55.343 55.803 0.009 0.000 0.933 287 Q CB 1.109 29.846 28.738 -0.001 0.000 1.189 287 Q HN 0.255 nan 8.270 nan 0.000 0.417 288 V N 1.003 120.919 119.914 0.004 0.000 3.078 288 V HA 0.399 4.519 4.120 0.000 0.000 0.311 288 V C -0.281 175.810 176.094 -0.005 0.000 1.138 288 V CA -0.989 61.312 62.300 0.002 0.000 1.007 288 V CB 2.341 34.170 31.823 0.010 0.000 1.045 288 V HN 0.915 nan 8.190 nan 0.000 0.432 289 S N 1.641 117.341 115.700 -0.000 0.000 2.632 289 S HA 0.776 5.246 4.470 0.000 0.000 0.271 289 S C 0.192 174.796 174.600 0.007 0.000 1.260 289 S CA -0.047 58.155 58.200 0.003 0.000 1.010 289 S CB 1.406 64.611 63.200 0.007 0.000 0.965 289 S HN 1.531 nan 8.310 nan 0.000 0.534 290 A N 1.924 124.749 122.820 0.008 0.000 2.466 290 A HA 0.467 4.787 4.320 0.000 0.000 0.238 290 A C 0.715 178.304 177.584 0.007 0.000 1.074 290 A CA -0.372 51.667 52.037 0.002 0.000 0.774 290 A CB -0.569 18.424 19.000 -0.012 0.000 1.015 290 A HN 0.846 nan 8.150 nan 0.000 0.498 291 T N 1.930 116.489 114.554 0.008 0.000 2.901 291 T HA 0.426 4.776 4.350 0.000 0.000 0.301 291 T C 1.002 175.709 174.700 0.012 0.000 1.012 291 T CA 0.566 62.674 62.100 0.014 0.000 1.135 291 T CB 0.413 69.292 68.868 0.018 0.000 0.936 291 T HN 0.972 nan 8.240 nan 0.000 0.539 292 T N -0.644 113.919 114.554 0.016 0.000 2.880 292 T HA 0.372 4.722 4.350 0.000 0.000 0.279 292 T C 1.622 176.333 174.700 0.018 0.000 0.990 292 T CA -0.835 61.273 62.100 0.015 0.000 0.938 292 T CB 0.446 69.322 68.868 0.012 0.000 1.206 292 T HN 0.160 nan 8.240 nan 0.000 0.573 293 V N 0.940 120.864 119.914 0.016 0.000 2.307 293 V HA -0.122 3.998 4.120 0.000 0.000 0.245 293 V C 3.030 179.138 176.094 0.023 0.000 1.045 293 V CA 2.199 64.510 62.300 0.018 0.000 1.024 293 V CB -1.345 30.486 31.823 0.014 0.000 0.651 293 V HN 0.962 nan 8.190 nan 0.000 0.449 294 S N -0.180 115.531 115.700 0.018 0.000 2.371 294 S HA -0.167 4.303 4.470 0.000 0.000 0.224 294 S C 1.884 176.511 174.600 0.044 0.000 1.029 294 S CA 1.325 59.537 58.200 0.020 0.000 0.978 294 S CB -0.305 62.893 63.200 -0.003 0.000 0.833 294 S HN 0.701 nan 8.310 nan 0.000 0.466 295 E N 1.099 121.326 120.200 0.044 0.000 2.265 295 E HA -0.134 4.216 4.350 0.000 0.000 0.196 295 E C 1.970 178.626 176.600 0.093 0.000 0.996 295 E CA 0.710 57.158 56.400 0.082 0.000 0.832 295 E CB -0.056 29.676 29.700 0.054 0.000 0.756 295 E HN 0.411 nan 8.360 nan 0.000 0.491 296 K N 1.056 121.491 120.400 0.060 0.000 2.116 296 K HA -0.154 4.166 4.320 0.000 0.000 0.203 296 K C 2.030 178.662 176.600 0.053 0.000 1.052 296 K CA 0.942 57.257 56.287 0.046 0.000 0.952 296 K CB 0.212 32.734 32.500 0.035 0.000 0.729 296 K HN -0.108 nan 8.250 nan 0.000 0.446 297 E N -0.208 120.031 120.200 0.065 0.000 2.204 297 E HA -0.203 4.147 4.350 0.000 0.000 0.194 297 E C 1.690 178.354 176.600 0.106 0.000 0.989 297 E CA 1.231 57.671 56.400 0.066 0.000 0.824 297 E CB -0.078 29.655 29.700 0.054 0.000 0.756 297 E HN 0.356 nan 8.360 nan 0.000 0.477 298 H N -0.380 118.691 119.070 0.001 0.000 2.333 298 H HA 0.193 4.749 4.556 0.000 0.000 0.302 298 H C 1.737 177.063 175.328 -0.003 0.000 1.075 298 H CA 1.919 57.967 56.048 -0.001 0.000 1.348 298 H CB -0.430 29.330 29.762 -0.002 0.000 1.393 298 H HN 0.202 nan 8.280 nan 0.000 0.509 299 A N -0.667 122.129 122.820 -0.041 0.000 1.930 299 A HA -0.139 4.181 4.320 0.000 0.000 0.217 299 A C 2.473 180.011 177.584 -0.076 0.000 1.175 299 A CA 1.992 53.959 52.037 -0.116 0.000 0.627 299 A CB -0.927 18.034 19.000 -0.065 0.000 0.815 299 A HN 0.546 nan 8.150 nan 0.000 0.443 300 T N -0.286 114.256 114.554 -0.019 0.000 2.777 300 T HA -0.103 4.248 4.350 0.000 0.000 0.266 300 T C 2.115 176.812 174.700 -0.006 0.000 1.040 300 T CA 1.199 63.299 62.100 0.000 0.000 1.141 300 T CB -0.203 68.677 68.868 0.021 0.000 0.868 300 T HN 0.353 nan 8.240 nan 0.000 0.444 301 R N 1.125 121.625 120.500 -0.001 0.000 2.073 301 R HA 0.071 4.411 4.340 0.000 0.000 0.234 301 R C 2.461 178.743 176.300 -0.030 0.000 1.134 301 R CA 1.003 57.105 56.100 0.004 0.000 0.952 301 R CB -1.167 29.160 30.300 0.045 0.000 0.850 301 R HN 0.409 nan 8.270 nan 0.000 0.433 302 L N 0.668 121.838 121.223 -0.088 0.000 2.265 302 L HA -0.137 4.203 4.340 0.000 0.000 0.215 302 L C 2.462 179.290 176.870 -0.070 0.000 1.117 302 L CA 0.738 55.514 54.840 -0.107 0.000 0.782 302 L CB -0.384 41.555 42.059 -0.200 0.000 0.914 302 L HN 0.150 nan 8.230 nan 0.000 0.441 303 L N -0.309 120.884 121.223 -0.051 0.000 1.982 303 L HA -0.181 4.159 4.340 0.000 0.000 0.206 303 L C 2.549 179.417 176.870 -0.005 0.000 1.078 303 L CA 1.327 56.157 54.840 -0.017 0.000 0.749 303 L CB -0.377 41.690 42.059 0.013 0.000 0.894 303 L HN 0.225 nan 8.230 nan 0.000 0.436 304 E N -0.389 119.812 120.200 0.001 0.000 2.147 304 E HA -0.371 3.979 4.350 0.000 0.000 0.199 304 E C 2.024 178.620 176.600 -0.006 0.000 1.005 304 E CA 1.675 58.077 56.400 0.003 0.000 0.810 304 E CB -0.212 29.492 29.700 0.006 0.000 0.736 304 E HN 0.481 nan 8.360 nan 0.000 0.460 305 Q N 0.661 120.453 119.800 -0.014 0.000 2.050 305 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 305 Q C 1.716 177.699 176.000 -0.029 0.000 0.980 305 Q CA 1.360 57.152 55.803 -0.020 0.000 0.840 305 Q CB -0.156 28.568 28.738 -0.023 0.000 0.898 305 Q HN 0.268 nan 8.270 nan 0.000 0.424 306 A N -0.013 122.783 122.820 -0.040 0.000 2.176 306 A HA 0.189 4.509 4.320 0.000 0.000 0.214 306 A C 1.381 178.937 177.584 -0.046 0.000 1.327 306 A CA 0.809 52.811 52.037 -0.058 0.000 1.015 306 A CB -1.388 17.561 19.000 -0.085 0.000 0.818 306 A HN 0.710 nan 8.150 nan 0.000 0.500 307 G N -0.888 107.895 108.800 -0.029 0.000 2.216 307 G HA2 -0.451 3.509 3.960 0.000 0.000 0.269 307 G HA3 -0.451 3.509 3.960 0.000 0.000 0.269 307 G C 0.959 175.855 174.900 -0.008 0.000 0.981 307 G CA 1.062 46.150 45.100 -0.020 0.000 0.658 307 G HN 0.659 nan 8.290 nan 0.000 0.539 308 M N -0.685 118.916 119.600 0.000 0.000 2.557 308 M HA 0.252 4.732 4.480 0.000 0.000 0.259 308 M C 1.083 177.408 176.300 0.041 0.000 1.086 308 M CA 1.772 57.095 55.300 0.038 0.000 1.096 308 M CB -0.013 32.623 32.600 0.060 0.000 1.424 308 M HN 0.388 nan 8.290 nan 0.000 0.488 309 K N 0.000 120.413 120.400 0.022 0.000 2.780 309 K HA 0.000 4.320 4.320 0.000 0.000 0.191 309 K CA 0.000 56.299 56.287 0.020 0.000 0.838 309 K CB 0.000 32.521 32.500 0.034 0.000 1.064 309 K HN 0.000 nan 8.250 nan 0.000 0.543