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 3ffk_1_E DATA FIRST_RESID 5 DATA SEQUENCE TTALVCDNGS GLVKAGFAGD DAPRAVFPSI VGRPXXXXXX XXXXXKDSYV DATA SEQUENCE GDEAQSKRGI LTLKYPIEHG IITNWDDMEK IWHHTFYNEL RVAPEEHPTL DATA SEQUENCE LTEAPLNPKA NREKMTQIMF ETFNVPAMYV AIQAVLSLYA SGRTTGIVLD DATA SEQUENCE SGDGVTHNVP IYEGYALPHA IMRLDLAGRD LTDYLMKILT ERGYSFVTTA DATA SEQUENCE EREIVRDIKE KLCYVALDFE NEMATAASSS SLEKSYELPD GQVITIGNER DATA SEQUENCE FRCPETLFQP SFIGMESAGI HETTYNSIMK CDIDIRKDLY ANNVMSGGTT DATA SEQUENCE MYPGIADRMQ KEITALAPST MKIKIIAPPE RKYSVWIGGS ILASLSTFQQ DATA SEQUENCE MWITKQEYDE AGPSIV 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.672 174.700 -0.046 0.000 1.109 5 T CA 0.000 62.015 62.100 -0.142 0.000 1.349 5 T CB 0.000 68.827 68.868 -0.069 0.000 0.612 6 T N 2.749 117.310 114.554 0.012 0.000 2.845 6 T HA 0.751 5.104 4.350 0.005 0.000 0.288 6 T C 0.338 175.205 174.700 0.277 0.000 0.980 6 T CA 0.121 62.333 62.100 0.186 0.000 1.071 6 T CB 1.358 70.383 68.868 0.262 0.000 0.941 6 T HN 0.527 nan 8.240 nan 0.000 0.487 7 A N 3.693 126.656 122.820 0.238 0.000 2.388 7 A HA 0.581 4.904 4.320 0.005 0.000 0.257 7 A C -0.034 177.678 177.584 0.213 0.000 1.095 7 A CA -0.498 51.661 52.037 0.204 0.000 0.791 7 A CB 0.006 19.222 19.000 0.361 0.000 1.029 7 A HN 0.840 nan 8.150 nan 0.000 0.489 8 L N 2.626 123.917 121.223 0.112 0.000 2.309 8 L HA 0.481 4.823 4.340 0.005 0.000 0.282 8 L C -0.647 176.247 176.870 0.040 0.000 1.036 8 L CA -0.775 54.073 54.840 0.013 0.000 0.806 8 L CB 1.566 43.593 42.059 -0.054 0.000 1.220 8 L HN 0.404 nan 8.230 nan 0.000 0.429 9 V N 2.095 122.021 119.914 0.019 0.000 2.417 9 V HA 0.294 4.417 4.120 0.005 0.000 0.291 9 V C -0.453 175.717 176.094 0.126 0.000 1.024 9 V CA -0.520 61.755 62.300 -0.042 0.000 0.861 9 V CB 1.844 33.383 31.823 -0.473 0.000 0.985 9 V HN 0.898 nan 8.190 nan 0.000 0.436 10 C N 4.418 123.769 119.300 0.085 0.000 2.534 10 C HA 0.505 4.967 4.460 0.005 0.000 0.309 10 C C -0.498 174.584 174.990 0.153 0.000 1.072 10 C CA -0.708 58.388 59.018 0.130 0.000 1.441 10 C CB -0.149 27.602 27.740 0.018 0.000 1.906 10 C HN 0.956 nan 8.230 nan 0.000 0.429 11 D N 4.252 124.791 120.400 0.230 0.000 2.411 11 D HA 0.249 4.892 4.640 0.005 0.000 0.225 11 D C -0.162 176.199 176.300 0.101 0.000 1.156 11 D CA 0.291 54.399 54.000 0.180 0.000 0.874 11 D CB 0.501 41.462 40.800 0.269 0.000 1.034 11 D HN 0.589 nan 8.370 nan 0.000 0.502 12 N N 3.146 121.902 118.700 0.094 0.000 2.469 12 N HA 0.355 5.097 4.740 0.005 0.000 0.239 12 N C 0.224 175.735 175.510 0.001 0.000 1.053 12 N CA -0.281 52.788 53.050 0.032 0.000 0.937 12 N CB 1.670 40.211 38.487 0.089 0.000 1.163 12 N HN 0.438 nan 8.380 nan 0.000 0.509 13 G N 0.196 108.976 108.800 -0.033 0.000 2.552 13 G HA2 0.265 4.228 3.960 0.005 0.000 0.318 13 G HA3 0.265 4.228 3.960 0.005 0.000 0.318 13 G C 0.708 175.582 174.900 -0.044 0.000 1.240 13 G CA -0.431 44.655 45.100 -0.023 0.000 1.002 13 G HN 0.357 nan 8.290 nan 0.000 0.493 14 S N -0.381 115.300 115.700 -0.031 0.000 2.355 14 S HA -0.076 4.397 4.470 0.005 0.000 0.222 14 S C 2.314 176.924 174.600 0.016 0.000 1.031 14 S CA 1.507 59.684 58.200 -0.038 0.000 0.993 14 S CB -0.377 62.779 63.200 -0.073 0.000 0.859 14 S HN 0.784 nan 8.310 nan 0.000 0.453 15 G N 0.790 109.594 108.800 0.006 0.000 2.497 15 G HA2 0.346 4.309 3.960 0.005 0.000 0.210 15 G HA3 0.346 4.309 3.960 0.005 0.000 0.210 15 G C 0.320 175.227 174.900 0.012 0.000 1.177 15 G CA -0.095 45.038 45.100 0.054 0.000 0.822 15 G HN 0.316 nan 8.290 nan 0.000 0.550 16 L N 1.097 122.293 121.223 -0.045 0.000 2.346 16 L HA 0.545 4.887 4.340 0.005 0.000 0.274 16 L C -0.742 176.002 176.870 -0.211 0.000 1.007 16 L CA -0.978 53.794 54.840 -0.114 0.000 0.818 16 L CB 2.640 44.666 42.059 -0.056 0.000 1.284 16 L HN -0.171 nan 8.230 nan 0.000 0.424 17 V N 2.449 122.086 119.914 -0.461 0.000 2.481 17 V HA 0.322 4.444 4.120 0.005 0.000 0.286 17 V C -0.229 175.594 176.094 -0.452 0.000 1.042 17 V CA -0.620 61.340 62.300 -0.567 0.000 0.928 17 V CB 1.592 32.739 31.823 -1.127 0.000 0.986 17 V HN 0.642 nan 8.190 nan 0.000 0.462 18 K N 3.631 123.912 120.400 -0.199 0.000 2.559 18 K HA 0.775 5.098 4.320 0.005 0.000 0.249 18 K C -0.640 175.918 176.600 -0.070 0.000 0.958 18 K CA -0.017 56.178 56.287 -0.153 0.000 0.901 18 K CB 1.947 34.426 32.500 -0.036 0.000 1.124 18 K HN 0.843 nan 8.250 nan 0.000 0.437 19 A N 1.944 124.673 122.820 -0.153 0.000 2.413 19 A HA 0.970 5.293 4.320 0.005 0.000 0.307 19 A C -0.313 177.200 177.584 -0.119 0.000 1.087 19 A CA -0.389 51.651 52.037 0.005 0.000 0.750 19 A CB 1.727 20.740 19.000 0.022 0.000 1.296 19 A HN 0.741 nan 8.150 nan 0.000 0.423 20 G N -0.528 108.318 108.800 0.078 0.000 2.335 20 G HA2 0.515 4.478 3.960 0.005 0.000 0.291 20 G HA3 0.515 4.478 3.960 0.005 0.000 0.291 20 G C -1.629 173.264 174.900 -0.010 0.000 1.261 20 G CA -0.682 44.404 45.100 -0.023 0.000 0.871 20 G HN 0.613 nan 8.290 nan 0.000 0.491 21 F N 1.235 121.417 119.950 0.387 0.000 2.450 21 F HA 0.704 5.236 4.527 0.009 0.000 0.332 21 F C 0.953 176.901 175.800 0.247 0.000 1.093 21 F CA -0.241 57.907 58.000 0.248 0.000 1.003 21 F CB 2.079 41.168 39.000 0.149 0.000 1.151 21 F HN 0.637 nan 8.300 nan 0.000 0.474 22 A N 1.497 124.480 122.820 0.273 0.000 2.440 22 A HA 0.484 4.807 4.320 0.005 0.000 0.251 22 A C 1.076 178.751 177.584 0.152 0.000 1.089 22 A CA 0.558 52.657 52.037 0.103 0.000 0.779 22 A CB -0.529 18.524 19.000 0.089 0.000 1.022 22 A HN 1.552 nan 8.150 nan 0.000 0.492 23 G N 1.927 110.784 108.800 0.094 0.000 2.179 23 G HA2 -0.148 3.815 3.960 0.005 0.000 0.220 23 G HA3 -0.148 3.815 3.960 0.005 0.000 0.220 23 G C -0.293 174.699 174.900 0.153 0.000 0.990 23 G CA 0.204 45.368 45.100 0.106 0.000 0.646 23 G HN 0.781 nan 8.290 nan 0.000 0.517 24 D N 0.350 120.907 120.400 0.262 0.000 2.175 24 D HA 0.497 5.140 4.640 0.005 0.000 0.248 24 D C 1.011 177.521 176.300 0.350 0.000 1.047 24 D CA -0.695 53.491 54.000 0.309 0.000 0.883 24 D CB 1.151 42.200 40.800 0.415 0.000 1.180 24 D HN -0.071 nan 8.370 nan 0.000 0.438 25 D N 0.712 121.240 120.400 0.214 0.000 2.244 25 D HA -0.100 4.543 4.640 0.005 0.000 0.197 25 D C -0.009 176.425 176.300 0.224 0.000 1.006 25 D CA 1.558 55.666 54.000 0.180 0.000 0.888 25 D CB 0.217 41.073 40.800 0.093 0.000 0.912 25 D HN 0.489 nan 8.370 nan 0.000 0.452 26 A N -1.936 120.966 122.820 0.138 0.000 2.581 26 A HA 0.448 4.771 4.320 0.005 0.000 0.294 26 A C -2.799 174.203 177.584 -0.970 0.000 1.035 26 A CA -1.160 50.698 52.037 -0.298 0.000 0.684 26 A CB 0.924 19.774 19.000 -0.249 0.000 1.282 26 A HN -0.161 nan 8.150 nan 0.000 0.417 27 P HA 0.184 nan 4.420 nan 0.000 0.268 27 P C 0.265 177.110 177.300 -0.758 0.000 1.205 27 P CA 0.007 62.062 63.100 -1.743 0.000 0.771 27 P CB 0.892 31.555 31.700 -1.728 0.000 0.858 28 R N 2.000 122.251 120.500 -0.415 0.000 2.235 28 R HA 0.132 4.475 4.340 0.005 0.000 0.213 28 R C 0.289 176.499 176.300 -0.150 0.000 1.059 28 R CA 0.683 56.682 56.100 -0.168 0.000 0.997 28 R CB 0.103 30.433 30.300 0.049 0.000 0.884 28 R HN 0.625 nan 8.270 nan 0.000 0.462 29 A N 0.274 122.982 122.820 -0.187 0.000 2.381 29 A HA 0.529 4.852 4.320 0.005 0.000 0.299 29 A C -1.359 176.204 177.584 -0.035 0.000 1.049 29 A CA -0.585 51.426 52.037 -0.044 0.000 0.715 29 A CB 1.990 21.024 19.000 0.057 0.000 1.222 29 A HN 0.007 nan 8.150 nan 0.000 0.428 30 V N 3.591 123.520 119.914 0.025 0.000 2.443 30 V HA 0.717 4.840 4.120 0.005 0.000 0.293 30 V C -0.908 175.280 176.094 0.157 0.000 1.021 30 V CA -0.331 61.967 62.300 -0.003 0.000 0.848 30 V CB 0.534 32.342 31.823 -0.024 0.000 0.998 30 V HN 0.920 nan 8.190 nan 0.000 0.424 31 F N 3.847 123.793 119.950 -0.008 0.000 2.631 31 F HA 0.860 5.389 4.527 0.003 0.000 0.308 31 F C -3.089 172.714 175.800 0.005 0.000 1.097 31 F CA -3.248 54.758 58.000 0.010 0.000 0.952 31 F CB 1.489 40.510 39.000 0.036 0.000 1.307 31 F HN 0.217 nan 8.300 nan 0.000 0.450 32 P HA -0.048 nan 4.420 nan 0.000 0.260 32 P C -0.154 177.144 177.300 -0.005 0.000 1.172 32 P CA 0.395 63.521 63.100 0.044 0.000 0.760 32 P CB 0.765 32.498 31.700 0.055 0.000 0.773 33 S N 3.986 119.633 115.700 -0.089 0.000 4.120 33 S HA 0.357 4.830 4.470 0.005 0.000 0.196 33 S C 0.151 174.649 174.600 -0.170 0.000 1.447 33 S CA -0.538 57.589 58.200 -0.123 0.000 0.939 33 S CB -1.694 61.443 63.200 -0.104 0.000 1.496 33 S HN 0.302 nan 8.310 nan 0.000 0.460 34 I N -0.630 119.828 120.570 -0.188 0.000 2.894 34 I HA 0.761 4.934 4.170 0.005 0.000 0.302 34 I C -1.368 174.634 176.117 -0.192 0.000 1.188 34 I CA -1.256 59.846 61.300 -0.330 0.000 1.014 34 I CB 2.379 40.103 38.000 -0.459 0.000 1.242 34 I HN -0.096 nan 8.210 nan 0.000 0.430 35 V N 2.900 122.701 119.914 -0.188 0.000 2.482 35 V HA 0.708 4.831 4.120 0.005 0.000 0.295 35 V C 0.392 176.437 176.094 -0.081 0.000 1.026 35 V CA -0.342 61.893 62.300 -0.109 0.000 0.856 35 V CB 1.559 33.330 31.823 -0.086 0.000 1.001 35 V HN 1.008 nan 8.190 nan 0.000 0.424 36 G N 3.772 112.555 108.800 -0.028 0.000 2.356 36 G HA2 0.707 4.670 3.960 0.005 0.000 0.322 36 G HA3 0.707 4.670 3.960 0.005 0.000 0.322 36 G C -0.640 174.299 174.900 0.065 0.000 1.125 36 G CA -0.592 44.511 45.100 0.005 0.000 0.885 36 G HN 0.583 nan 8.290 nan 0.000 0.467 37 R N 2.414 122.939 120.500 0.042 0.000 2.664 37 R HA 0.516 4.859 4.340 0.005 0.000 0.286 37 R C -1.928 174.406 176.300 0.056 0.000 0.967 37 R CA -1.456 54.681 56.100 0.060 0.000 0.933 37 R CB 1.619 31.936 30.300 0.028 0.000 1.146 37 R HN 0.343 nan 8.270 nan 0.000 0.468 51 D N 0.403 120.777 120.400 -0.043 0.000 2.323 51 D HA -0.021 4.622 4.640 0.005 0.000 0.218 51 D C 0.638 176.936 176.300 -0.004 0.000 0.973 51 D CA 0.415 54.416 54.000 0.001 0.000 0.890 51 D CB 0.375 41.159 40.800 -0.026 0.000 1.011 51 D HN 0.024 nan 8.370 nan 0.000 0.499 52 S N -1.497 114.095 115.700 -0.180 0.000 2.548 52 S HA 0.643 5.116 4.470 0.005 0.000 0.286 52 S C -1.424 172.915 174.600 -0.434 0.000 1.098 52 S CA -0.942 57.172 58.200 -0.143 0.000 0.930 52 S CB 1.249 64.386 63.200 -0.105 0.000 1.070 52 S HN 0.184 nan 8.310 nan 0.000 0.480 53 Y N 0.292 120.548 120.300 -0.072 0.000 2.477 53 Y HA 0.697 5.250 4.550 0.005 0.000 0.347 53 Y C -0.457 175.346 175.900 -0.161 0.000 0.981 53 Y CA -0.992 57.046 58.100 -0.103 0.000 1.033 53 Y CB 2.398 40.809 38.460 -0.082 0.000 1.245 53 Y HN 0.650 nan 8.280 nan 0.000 0.455 54 V N 1.802 121.617 119.914 -0.164 0.000 2.823 54 V HA 0.815 4.938 4.120 0.005 0.000 0.312 54 V C 0.484 176.348 176.094 -0.382 0.000 1.072 54 V CA -0.277 61.829 62.300 -0.323 0.000 0.937 54 V CB 1.207 32.739 31.823 -0.486 0.000 1.013 54 V HN 1.104 nan 8.190 nan 0.000 0.430 55 G N 3.004 111.727 108.800 -0.129 0.000 2.574 55 G HA2 -0.276 3.687 3.960 0.005 0.000 0.286 55 G HA3 -0.276 3.687 3.960 0.005 0.000 0.286 55 G C 0.583 175.497 174.900 0.023 0.000 1.212 55 G CA 0.703 45.850 45.100 0.078 0.000 0.979 55 G HN 0.677 nan 8.290 nan 0.000 0.557 56 D N 0.465 120.900 120.400 0.059 0.000 2.182 56 D HA -0.079 4.564 4.640 0.005 0.000 0.201 56 D C 2.113 178.419 176.300 0.011 0.000 0.986 56 D CA 1.473 55.500 54.000 0.045 0.000 0.847 56 D CB -0.177 40.660 40.800 0.062 0.000 0.942 56 D HN 0.639 nan 8.370 nan 0.000 0.467 57 E N 0.419 120.618 120.200 -0.002 0.000 2.153 57 E HA -0.153 4.200 4.350 0.005 0.000 0.194 57 E C 1.969 178.562 176.600 -0.012 0.000 0.988 57 E CA 0.876 57.285 56.400 0.014 0.000 0.811 57 E CB 0.111 29.854 29.700 0.070 0.000 0.746 57 E HN 0.172 nan 8.360 nan 0.000 0.466 58 A N 0.681 123.491 122.820 -0.018 0.000 1.897 58 A HA -0.170 4.153 4.320 0.005 0.000 0.215 58 A C 2.133 179.684 177.584 -0.054 0.000 1.181 58 A CA 0.950 52.965 52.037 -0.036 0.000 0.620 58 A CB -0.363 18.613 19.000 -0.041 0.000 0.821 58 A HN 0.197 nan 8.150 nan 0.000 0.443 59 Q N 0.277 120.056 119.800 -0.036 0.000 2.061 59 Q HA -0.143 4.199 4.340 0.005 0.000 0.204 59 Q C 2.461 178.447 176.000 -0.025 0.000 0.984 59 Q CA 1.993 57.782 55.803 -0.024 0.000 0.846 59 Q CB -0.569 28.170 28.738 0.001 0.000 0.902 59 Q HN 0.643 nan 8.270 nan 0.000 0.421 60 S N 0.736 116.421 115.700 -0.025 0.000 2.382 60 S HA -0.091 4.382 4.470 0.005 0.000 0.228 60 S C 1.354 175.921 174.600 -0.055 0.000 1.027 60 S CA 1.119 59.302 58.200 -0.029 0.000 0.991 60 S CB -0.005 63.183 63.200 -0.021 0.000 0.823 60 S HN 0.294 nan 8.310 nan 0.000 0.469 61 K N 0.692 121.039 120.400 -0.089 0.000 2.493 61 K HA 0.262 4.585 4.320 0.005 0.000 0.207 61 K C 1.529 178.062 176.600 -0.112 0.000 1.033 61 K CA -0.255 55.952 56.287 -0.133 0.000 1.161 61 K CB 0.251 32.600 32.500 -0.252 0.000 0.873 61 K HN 0.122 nan 8.250 nan 0.000 0.491 62 R N 1.097 121.554 120.500 -0.071 0.000 2.143 62 R HA -0.193 4.150 4.340 0.005 0.000 0.239 62 R C 1.946 178.216 176.300 -0.049 0.000 1.126 62 R CA 2.294 58.363 56.100 -0.053 0.000 0.927 62 R CB -0.759 29.523 30.300 -0.029 0.000 0.860 62 R HN 0.364 nan 8.270 nan 0.000 0.433 63 G N -0.397 108.378 108.800 -0.041 0.000 2.687 63 G HA2 -0.098 3.865 3.960 0.005 0.000 0.209 63 G HA3 -0.098 3.865 3.960 0.005 0.000 0.209 63 G C 0.901 175.776 174.900 -0.043 0.000 1.146 63 G CA 0.907 45.987 45.100 -0.034 0.000 0.787 63 G HN 0.491 nan 8.290 nan 0.000 0.532 64 I N -0.544 119.989 120.570 -0.063 0.000 4.338 64 I HA 0.315 4.488 4.170 0.005 0.000 0.329 64 I C -0.128 175.947 176.117 -0.070 0.000 1.378 64 I CA -0.208 61.050 61.300 -0.071 0.000 1.170 64 I CB 0.236 38.176 38.000 -0.099 0.000 1.206 64 I HN -0.049 nan 8.210 nan 0.000 0.432 65 L N -1.762 119.423 121.223 -0.063 0.000 2.389 65 L HA 0.662 5.005 4.340 0.005 0.000 0.249 65 L C -0.774 176.080 176.870 -0.027 0.000 1.083 65 L CA -0.562 54.254 54.840 -0.041 0.000 0.876 65 L CB 0.995 43.026 42.059 -0.045 0.000 1.489 65 L HN -0.212 nan 8.230 nan 0.000 0.412 66 T N 1.984 116.528 114.554 -0.016 0.000 2.770 66 T HA 0.569 4.922 4.350 0.005 0.000 0.297 66 T C -0.046 174.636 174.700 -0.031 0.000 0.997 66 T CA -0.266 61.826 62.100 -0.014 0.000 0.949 66 T CB 0.888 69.754 68.868 -0.003 0.000 0.941 66 T HN 0.273 nan 8.240 nan 0.000 0.457 67 L N 4.232 125.429 121.223 -0.044 0.000 2.342 67 L HA 0.327 4.670 4.340 0.005 0.000 0.285 67 L C 0.565 177.374 176.870 -0.101 0.000 1.095 67 L CA 0.446 55.220 54.840 -0.109 0.000 0.843 67 L CB -0.036 41.943 42.059 -0.134 0.000 1.201 67 L HN 0.451 nan 8.230 nan 0.000 0.445 68 K N 3.187 123.508 120.400 -0.131 0.000 2.156 68 K HA 0.470 4.793 4.320 0.005 0.000 0.254 68 K C -1.332 175.156 176.600 -0.186 0.000 0.950 68 K CA -0.739 55.509 56.287 -0.065 0.000 0.849 68 K CB 1.565 34.045 32.500 -0.032 0.000 1.100 68 K HN 0.188 nan 8.250 nan 0.000 0.434 69 Y N 1.786 122.034 120.300 -0.086 0.000 2.353 69 Y HA 0.204 4.756 4.550 0.004 0.000 0.340 69 Y C -1.708 174.104 175.900 -0.146 0.000 0.972 69 Y CA -2.358 55.675 58.100 -0.112 0.000 1.157 69 Y CB 1.091 39.479 38.460 -0.119 0.000 1.157 69 Y HN 0.537 nan 8.280 nan 0.000 0.495 70 P HA 0.005 nan 4.420 nan 0.000 0.225 70 P C -0.227 176.948 177.300 -0.209 0.000 1.156 70 P CA 1.143 64.142 63.100 -0.169 0.000 0.787 70 P CB 0.607 32.161 31.700 -0.243 0.000 0.802 71 I N 0.417 120.900 120.570 -0.146 0.000 2.330 71 I HA 0.192 4.365 4.170 0.005 0.000 0.289 71 I C 0.260 176.299 176.117 -0.129 0.000 1.001 71 I CA -0.524 60.685 61.300 -0.152 0.000 1.193 71 I CB 1.365 39.285 38.000 -0.133 0.000 1.345 71 I HN -0.214 nan 8.210 nan 0.000 0.461 72 E N 4.888 124.995 120.200 -0.155 0.000 2.166 72 E HA 0.321 4.674 4.350 0.005 0.000 0.275 72 E C -0.524 175.981 176.600 -0.158 0.000 0.941 72 E CA -0.781 55.477 56.400 -0.237 0.000 0.784 72 E CB 0.955 30.525 29.700 -0.217 0.000 1.115 72 E HN 0.574 nan 8.360 nan 0.000 0.399 73 H N 1.935 120.961 119.070 -0.075 0.000 2.580 73 H HA -0.293 4.266 4.556 0.004 0.000 0.316 73 H C 1.105 176.424 175.328 -0.016 0.000 1.073 73 H CA 0.767 56.779 56.048 -0.060 0.000 1.135 73 H CB -1.081 28.642 29.762 -0.064 0.000 1.437 73 H HN 1.032 nan 8.280 nan 0.000 0.404 74 G N -1.277 107.556 108.800 0.055 0.000 2.308 74 G HA2 -0.286 3.676 3.960 0.005 0.000 0.221 74 G HA3 -0.286 3.676 3.960 0.005 0.000 0.221 74 G C 0.228 175.148 174.900 0.034 0.000 1.032 74 G CA 0.013 45.156 45.100 0.070 0.000 0.623 74 G HN 0.351 nan 8.290 nan 0.000 0.506 75 I N 2.263 122.846 120.570 0.022 0.000 2.440 75 I HA 0.469 4.642 4.170 0.005 0.000 0.294 75 I C 1.054 177.103 176.117 -0.112 0.000 0.995 75 I CA -1.529 59.765 61.300 -0.010 0.000 1.306 75 I CB 0.919 38.933 38.000 0.023 0.000 1.407 75 I HN 0.094 nan 8.210 nan 0.000 0.501 76 I N 4.874 125.323 120.570 -0.201 0.000 2.533 76 I HA 0.016 4.189 4.170 0.005 0.000 0.284 76 I C 1.424 177.212 176.117 -0.548 0.000 1.109 76 I CA 0.302 61.315 61.300 -0.479 0.000 1.412 76 I CB 0.701 38.207 38.000 -0.823 0.000 1.396 76 I HN 0.805 nan 8.210 nan 0.000 0.543 77 T N 0.626 114.899 114.554 -0.468 0.000 2.964 77 T HA 0.086 4.438 4.350 0.005 0.000 0.249 77 T C 0.713 175.209 174.700 -0.340 0.000 1.000 77 T CA -0.187 61.718 62.100 -0.325 0.000 0.992 77 T CB 0.166 68.943 68.868 -0.150 0.000 1.087 77 T HN 0.456 nan 8.240 nan 0.000 0.489 78 N N 0.125 118.601 118.700 -0.374 0.000 2.621 78 N HA 0.222 4.965 4.740 0.005 0.000 0.237 78 N C -0.375 174.996 175.510 -0.232 0.000 0.997 78 N CA -0.562 52.355 53.050 -0.222 0.000 0.918 78 N CB 0.556 38.969 38.487 -0.123 0.000 1.122 78 N HN 0.401 nan 8.380 nan 0.000 0.510 79 W N 1.831 123.136 121.300 0.008 0.000 2.381 79 W HA -0.072 4.590 4.660 0.004 0.000 0.301 79 W C 1.575 178.112 176.519 0.031 0.000 1.205 79 W CA 0.242 57.604 57.345 0.029 0.000 1.285 79 W CB 0.213 29.717 29.460 0.073 0.000 1.133 79 W HN 0.439 nan 8.180 nan 0.000 0.521 80 D N 0.267 120.805 120.400 0.230 0.000 2.092 80 D HA -0.197 4.446 4.640 0.005 0.000 0.193 80 D C 1.507 177.857 176.300 0.083 0.000 0.994 80 D CA 1.749 55.836 54.000 0.144 0.000 0.828 80 D CB -0.721 40.135 40.800 0.092 0.000 0.963 80 D HN 0.049 nan 8.370 nan 0.000 0.450 81 D N -0.652 119.757 120.400 0.015 0.000 2.263 81 D HA -0.101 4.542 4.640 0.005 0.000 0.208 81 D C 1.875 178.116 176.300 -0.098 0.000 0.971 81 D CA 0.413 54.388 54.000 -0.041 0.000 0.867 81 D CB -0.135 40.622 40.800 -0.072 0.000 0.929 81 D HN 0.141 nan 8.370 nan 0.000 0.492 82 M N 0.340 119.852 119.600 -0.147 0.000 2.236 82 M HA -0.022 4.461 4.480 0.005 0.000 0.266 82 M C 1.734 177.894 176.300 -0.234 0.000 1.070 82 M CA 1.280 56.342 55.300 -0.397 0.000 1.137 82 M CB 0.036 32.285 32.600 -0.586 0.000 1.378 82 M HN -0.176 nan 8.290 nan 0.000 0.426 83 E N 0.197 120.521 120.200 0.207 0.000 2.097 83 E HA -0.269 4.084 4.350 0.005 0.000 0.196 83 E C 1.770 178.671 176.600 0.503 0.000 1.000 83 E CA 1.937 58.661 56.400 0.540 0.000 0.804 83 E CB -0.129 29.811 29.700 0.399 0.000 0.740 83 E HN 0.636 nan 8.360 nan 0.000 0.454 84 K N 0.229 120.775 120.400 0.243 0.000 2.228 84 K HA -0.035 4.288 4.320 0.005 0.000 0.202 84 K C 2.049 178.781 176.600 0.221 0.000 1.051 84 K CA 0.834 57.258 56.287 0.228 0.000 0.960 84 K CB -0.077 32.468 32.500 0.075 0.000 0.743 84 K HN 0.113 nan 8.250 nan 0.000 0.458 85 I N 0.540 121.145 120.570 0.058 0.000 2.163 85 I HA -0.242 3.930 4.170 0.005 0.000 0.243 85 I C 2.190 178.383 176.117 0.126 0.000 1.085 85 I CA 1.515 62.833 61.300 0.030 0.000 1.347 85 I CB -0.438 37.435 38.000 -0.211 0.000 1.044 85 I HN 0.322 nan 8.210 nan 0.000 0.408 86 W N 0.626 121.976 121.300 0.083 0.000 2.379 86 W HA -0.191 4.473 4.660 0.006 0.000 0.307 86 W C 2.661 179.043 176.519 -0.228 0.000 1.200 86 W CA 1.437 58.638 57.345 -0.241 0.000 1.297 86 W CB -1.453 27.816 29.460 -0.318 0.000 1.140 86 W HN 0.333 nan 8.180 nan 0.000 0.507 87 H N -1.123 118.213 119.070 0.443 0.000 2.357 87 H HA -0.276 4.284 4.556 0.006 0.000 0.296 87 H C 2.253 177.848 175.328 0.445 0.000 1.108 87 H CA 2.727 59.162 56.048 0.645 0.000 1.273 87 H CB -0.448 29.701 29.762 0.646 0.000 1.367 87 H HN 0.081 nan 8.280 nan 0.000 0.498 88 H N -0.846 118.407 119.070 0.305 0.000 2.389 88 H HA -0.068 4.492 4.556 0.006 0.000 0.299 88 H C 2.067 177.363 175.328 -0.053 0.000 1.081 88 H CA 2.020 58.131 56.048 0.106 0.000 1.345 88 H CB -0.220 29.552 29.762 0.017 0.000 1.393 88 H HN 0.365 nan 8.280 nan 0.000 0.520 89 T N -0.200 114.323 114.554 -0.052 0.000 2.674 89 T HA -0.139 4.214 4.350 0.005 0.000 0.265 89 T C 1.818 176.334 174.700 -0.306 0.000 1.039 89 T CA 1.691 63.681 62.100 -0.184 0.000 1.150 89 T CB -0.508 68.245 68.868 -0.191 0.000 0.864 89 T HN 0.282 nan 8.240 nan 0.000 0.427 90 F N -0.423 119.351 119.950 -0.293 0.000 2.098 90 F HA 0.001 4.530 4.527 0.004 0.000 0.294 90 F C 2.120 177.596 175.800 -0.540 0.000 1.107 90 F CA 0.870 58.542 58.000 -0.545 0.000 1.234 90 F CB -0.247 38.206 39.000 -0.912 0.000 1.002 90 F HN 0.172 nan 8.300 nan 0.000 0.472 91 Y N -1.426 118.842 120.300 -0.052 0.000 2.503 91 Y HA -0.013 4.541 4.550 0.006 0.000 0.278 91 Y C 2.097 177.923 175.900 -0.123 0.000 1.111 91 Y CA 0.483 58.520 58.100 -0.105 0.000 1.270 91 Y CB -0.168 38.160 38.460 -0.219 0.000 1.063 91 Y HN 0.075 nan 8.280 nan 0.000 0.548 92 N N -0.305 118.329 118.700 -0.110 0.000 2.684 92 N HA -0.085 4.658 4.740 0.005 0.000 0.220 92 N C 1.453 176.786 175.510 -0.295 0.000 1.037 92 N CA 0.452 53.367 53.050 -0.224 0.000 0.975 92 N CB 0.297 38.553 38.487 -0.384 0.000 1.426 92 N HN 0.118 nan 8.380 nan 0.000 0.450 93 E N 1.011 120.928 120.200 -0.472 0.000 2.106 93 E HA -0.049 4.303 4.350 0.005 0.000 0.192 93 E C 1.809 178.307 176.600 -0.170 0.000 0.984 93 E CA 0.783 56.967 56.400 -0.360 0.000 0.806 93 E CB 0.250 29.681 29.700 -0.448 0.000 0.750 93 E HN 0.474 nan 8.360 nan 0.000 0.458 94 L N -0.852 120.278 121.223 -0.155 0.000 2.575 94 L HA 0.221 4.564 4.340 0.005 0.000 0.228 94 L C 0.785 177.662 176.870 0.012 0.000 1.075 94 L CA -0.246 54.547 54.840 -0.078 0.000 0.867 94 L CB 0.343 42.267 42.059 -0.224 0.000 1.097 94 L HN -0.033 nan 8.230 nan 0.000 0.485 95 R N 1.569 122.045 120.500 -0.041 0.000 3.059 95 R HA -0.148 4.195 4.340 0.005 0.000 0.251 95 R C -1.169 175.145 176.300 0.024 0.000 0.886 95 R CA 0.484 56.585 56.100 0.003 0.000 0.634 95 R CB -1.008 29.305 30.300 0.021 0.000 1.282 95 R HN 0.265 nan 8.270 nan 0.000 0.487 96 V N -1.828 118.061 119.914 -0.043 0.000 3.147 96 V HA 0.873 4.996 4.120 0.005 0.000 0.306 96 V C -0.192 175.826 176.094 -0.126 0.000 1.209 96 V CA -0.592 61.680 62.300 -0.047 0.000 1.023 96 V CB 2.158 33.893 31.823 -0.147 0.000 1.059 96 V HN 0.372 nan 8.190 nan 0.000 0.435 97 A N 2.833 125.645 122.820 -0.014 0.000 2.396 97 A HA 0.698 5.021 4.320 0.005 0.000 0.279 97 A C -1.500 176.007 177.584 -0.129 0.000 1.165 97 A CA -1.146 50.871 52.037 -0.033 0.000 0.824 97 A CB 0.178 19.216 19.000 0.063 0.000 1.100 97 A HN 0.819 nan 8.150 nan 0.000 0.516 98 P HA -0.186 nan 4.420 nan 0.000 0.217 98 P C 1.263 178.391 177.300 -0.287 0.000 1.150 98 P CA 1.287 63.992 63.100 -0.659 0.000 0.832 98 P CB 0.110 31.065 31.700 -1.241 0.000 0.787 99 E N 0.774 120.885 120.200 -0.148 0.000 2.501 99 E HA -0.211 4.142 4.350 0.005 0.000 0.203 99 E C 0.915 177.472 176.600 -0.072 0.000 1.072 99 E CA 1.182 57.537 56.400 -0.074 0.000 0.885 99 E CB -0.715 28.976 29.700 -0.014 0.000 0.813 99 E HN 0.409 nan 8.360 nan 0.000 0.556 100 E N -0.267 119.900 120.200 -0.055 0.000 2.473 100 E HA 0.106 4.459 4.350 0.005 0.000 0.204 100 E C -0.123 176.258 176.600 -0.366 0.000 0.994 100 E CA 0.013 56.307 56.400 -0.176 0.000 0.945 100 E CB 0.405 29.991 29.700 -0.190 0.000 0.990 100 E HN 0.363 nan 8.360 nan 0.000 0.493 101 H N 1.167 120.131 119.070 -0.177 0.000 2.744 101 H HA 0.228 4.787 4.556 0.005 0.000 0.339 101 H C -2.518 172.637 175.328 -0.288 0.000 1.004 101 H CA -2.301 53.636 56.048 -0.184 0.000 1.257 101 H CB 1.665 31.359 29.762 -0.114 0.000 1.552 101 H HN -0.035 nan 8.280 nan 0.000 0.522 102 P HA -0.036 nan 4.420 nan 0.000 0.264 102 P C -0.258 176.809 177.300 -0.388 0.000 1.183 102 P CA 0.133 62.840 63.100 -0.655 0.000 0.763 102 P CB 0.698 31.488 31.700 -1.515 0.000 0.807 103 T N 3.987 118.391 114.554 -0.250 0.000 2.809 103 T HA 0.389 4.742 4.350 0.005 0.000 0.284 103 T C -0.100 174.699 174.700 0.165 0.000 0.992 103 T CA -0.482 61.601 62.100 -0.029 0.000 0.957 103 T CB 0.819 69.658 68.868 -0.049 0.000 0.942 103 T HN 0.276 nan 8.240 nan 0.000 0.439 104 L N 5.207 126.592 121.223 0.270 0.000 2.260 104 L HA 0.583 4.925 4.340 0.005 0.000 0.289 104 L C -1.029 175.929 176.870 0.147 0.000 1.057 104 L CA -0.496 54.546 54.840 0.337 0.000 0.811 104 L CB 0.188 42.445 42.059 0.330 0.000 1.184 104 L HN 0.561 nan 8.230 nan 0.000 0.429 105 L N 3.752 125.048 121.223 0.122 0.000 2.332 105 L HA 0.664 5.006 4.340 0.005 0.000 0.269 105 L C 0.302 177.219 176.870 0.077 0.000 1.016 105 L CA -0.584 54.294 54.840 0.064 0.000 0.809 105 L CB 2.154 44.213 42.059 -0.001 0.000 1.280 105 L HN 0.625 nan 8.230 nan 0.000 0.447 106 T N -1.617 112.989 114.554 0.086 0.000 2.930 106 T HA 0.730 5.082 4.350 0.005 0.000 0.290 106 T C -0.834 173.910 174.700 0.073 0.000 1.052 106 T CA -0.753 61.386 62.100 0.066 0.000 1.017 106 T CB 2.196 71.100 68.868 0.061 0.000 1.137 106 T HN 0.754 nan 8.240 nan 0.000 0.511 107 E N 0.414 120.638 120.200 0.041 0.000 2.413 107 E HA 0.655 5.008 4.350 0.005 0.000 0.277 107 E C -0.979 175.619 176.600 -0.003 0.000 0.958 107 E CA -1.623 54.800 56.400 0.039 0.000 0.779 107 E CB 1.548 31.274 29.700 0.042 0.000 1.278 107 E HN 0.882 nan 8.360 nan 0.000 0.456 108 A N 2.165 124.979 122.820 -0.009 0.000 2.371 108 A HA 0.380 4.703 4.320 0.005 0.000 0.257 108 A C -1.677 175.806 177.584 -0.168 0.000 1.089 108 A CA -1.238 50.750 52.037 -0.082 0.000 0.794 108 A CB -0.220 18.777 19.000 -0.005 0.000 1.029 108 A HN 0.638 nan 8.150 nan 0.000 0.488 109 P HA -0.188 nan 4.420 nan 0.000 0.219 109 P C 0.482 177.682 177.300 -0.167 0.000 1.161 109 P CA 1.508 64.423 63.100 -0.309 0.000 0.909 109 P CB 0.051 31.416 31.700 -0.559 0.000 0.793 110 L N -2.112 119.027 121.223 -0.140 0.000 3.108 110 L HA 0.227 4.570 4.340 0.005 0.000 0.251 110 L C 0.470 177.333 176.870 -0.011 0.000 1.315 110 L CA -0.682 54.127 54.840 -0.051 0.000 1.048 110 L CB -0.660 41.383 42.059 -0.028 0.000 1.432 110 L HN -0.122 nan 8.230 nan 0.000 0.543 111 N N 2.151 120.847 118.700 -0.008 0.000 2.440 111 N HA 0.080 4.823 4.740 0.005 0.000 0.265 111 N C -2.286 173.252 175.510 0.047 0.000 1.239 111 N CA -0.934 52.136 53.050 0.033 0.000 0.909 111 N CB 0.625 39.138 38.487 0.044 0.000 1.066 111 N HN -0.022 nan 8.380 nan 0.000 0.474 112 P HA 0.031 nan 4.420 nan 0.000 0.267 112 P C 0.630 177.978 177.300 0.080 0.000 1.200 112 P CA -0.150 62.990 63.100 0.068 0.000 0.772 112 P CB 0.662 32.413 31.700 0.085 0.000 0.855 113 K N 1.930 122.367 120.400 0.062 0.000 2.020 113 K HA -0.238 4.085 4.320 0.005 0.000 0.212 113 K C 1.926 178.573 176.600 0.078 0.000 1.050 113 K CA 2.109 58.433 56.287 0.061 0.000 0.929 113 K CB -0.705 31.822 32.500 0.045 0.000 0.714 113 K HN 0.515 nan 8.250 nan 0.000 0.443 114 A N 1.562 124.430 122.820 0.079 0.000 1.917 114 A HA -0.276 4.047 4.320 0.005 0.000 0.219 114 A C 1.856 179.509 177.584 0.115 0.000 1.182 114 A CA 2.200 54.284 52.037 0.079 0.000 0.633 114 A CB -0.803 18.244 19.000 0.079 0.000 0.819 114 A HN 0.370 nan 8.150 nan 0.000 0.448 115 N N -0.958 117.861 118.700 0.197 0.000 2.025 115 N HA -0.186 4.557 4.740 0.005 0.000 0.194 115 N C 1.956 177.645 175.510 0.299 0.000 1.044 115 N CA 1.780 55.041 53.050 0.351 0.000 0.851 115 N CB -0.261 38.424 38.487 0.330 0.000 1.036 115 N HN 0.575 nan 8.380 nan 0.000 0.422 116 R N 1.168 121.785 120.500 0.195 0.000 2.127 116 R HA -0.124 4.219 4.340 0.005 0.000 0.238 116 R C 1.466 177.838 176.300 0.119 0.000 1.134 116 R CA 1.493 57.682 56.100 0.149 0.000 0.975 116 R CB -0.064 30.290 30.300 0.091 0.000 0.865 116 R HN 0.395 nan 8.270 nan 0.000 0.447 117 E N -0.049 120.210 120.200 0.098 0.000 2.150 117 E HA -0.131 4.222 4.350 0.005 0.000 0.193 117 E C 1.896 178.522 176.600 0.043 0.000 0.985 117 E CA 0.703 57.154 56.400 0.084 0.000 0.814 117 E CB 0.130 29.871 29.700 0.069 0.000 0.752 117 E HN 0.195 nan 8.360 nan 0.000 0.466 118 K N 0.525 120.893 120.400 -0.053 0.000 2.062 118 K HA -0.057 4.266 4.320 0.005 0.000 0.205 118 K C 2.109 178.650 176.600 -0.098 0.000 1.051 118 K CA 0.718 56.850 56.287 -0.258 0.000 0.941 118 K CB -0.177 31.793 32.500 -0.885 0.000 0.719 118 K HN 0.165 nan 8.250 nan 0.000 0.440 119 M N 0.485 120.150 119.600 0.108 0.000 2.073 119 M HA -0.216 4.266 4.480 0.005 0.000 0.258 119 M C 1.958 178.253 176.300 -0.010 0.000 1.070 119 M CA 1.968 57.392 55.300 0.207 0.000 1.103 119 M CB -0.280 32.474 32.600 0.258 0.000 1.321 119 M HN 0.099 nan 8.290 nan 0.000 0.405 120 T N -0.213 114.343 114.554 0.002 0.000 2.652 120 T HA -0.274 4.079 4.350 0.005 0.000 0.267 120 T C 1.569 176.225 174.700 -0.074 0.000 1.039 120 T CA 1.856 63.929 62.100 -0.044 0.000 1.153 120 T CB -0.452 68.494 68.868 0.130 0.000 0.863 120 T HN 0.539 nan 8.240 nan 0.000 0.428 121 Q N 0.531 120.362 119.800 0.051 0.000 2.045 121 Q HA -0.156 4.187 4.340 0.005 0.000 0.206 121 Q C 2.343 178.341 176.000 -0.003 0.000 0.991 121 Q CA 1.760 57.605 55.803 0.071 0.000 0.851 121 Q CB -0.416 28.394 28.738 0.119 0.000 0.911 121 Q HN 0.541 nan 8.270 nan 0.000 0.418 122 I N 0.332 120.913 120.570 0.019 0.000 2.163 122 I HA -0.328 3.845 4.170 0.005 0.000 0.243 122 I C 2.561 178.732 176.117 0.091 0.000 1.085 122 I CA 1.083 62.437 61.300 0.091 0.000 1.347 122 I CB -0.282 37.889 38.000 0.285 0.000 1.044 122 I HN 0.393 nan 8.210 nan 0.000 0.408 123 M N -0.533 119.042 119.600 -0.043 0.000 2.108 123 M HA -0.214 4.269 4.480 0.005 0.000 0.261 123 M C 2.325 178.521 176.300 -0.173 0.000 1.066 123 M CA 2.030 57.259 55.300 -0.119 0.000 1.107 123 M CB -0.986 31.329 32.600 -0.475 0.000 1.356 123 M HN 0.167 nan 8.290 nan 0.000 0.406 124 F N 0.360 120.190 119.950 -0.200 0.000 2.270 124 F HA -0.030 4.499 4.527 0.003 0.000 0.295 124 F C 2.346 178.044 175.800 -0.169 0.000 1.087 124 F CA 0.908 58.729 58.000 -0.299 0.000 1.365 124 F CB -0.387 38.141 39.000 -0.787 0.000 1.056 124 F HN 0.258 nan 8.300 nan 0.000 0.506 125 E N -1.214 119.020 120.200 0.057 0.000 2.307 125 E HA -0.036 4.317 4.350 0.005 0.000 0.195 125 E C 2.009 178.605 176.600 -0.008 0.000 0.975 125 E CA 1.326 57.759 56.400 0.055 0.000 0.878 125 E CB -0.040 29.711 29.700 0.084 0.000 0.845 125 E HN 0.372 nan 8.360 nan 0.000 0.488 126 T N -2.074 112.429 114.554 -0.085 0.000 3.034 126 T HA 0.082 4.435 4.350 0.005 0.000 0.248 126 T C 1.405 175.896 174.700 -0.348 0.000 1.040 126 T CA 0.083 62.028 62.100 -0.258 0.000 1.107 126 T CB -0.208 68.412 68.868 -0.414 0.000 0.932 126 T HN 0.008 nan 8.240 nan 0.000 0.474 127 F N 1.594 121.588 119.950 0.072 0.000 2.717 127 F HA 0.444 4.974 4.527 0.005 0.000 0.295 127 F C 1.323 177.083 175.800 -0.066 0.000 1.117 127 F CA -0.246 57.764 58.000 0.017 0.000 1.361 127 F CB -0.162 38.809 39.000 -0.049 0.000 1.112 127 F HN 0.184 nan 8.300 nan 0.000 0.594 128 N N 1.735 120.498 118.700 0.104 0.000 2.721 128 N HA -0.185 4.557 4.740 0.005 0.000 0.249 128 N C -0.238 175.299 175.510 0.045 0.000 1.072 128 N CA 0.096 53.198 53.050 0.087 0.000 0.710 128 N CB -0.784 37.742 38.487 0.064 0.000 0.993 128 N HN 0.147 nan 8.380 nan 0.000 0.547 129 V N -1.775 118.126 119.914 -0.022 0.000 2.901 129 V HA 0.145 4.268 4.120 0.005 0.000 0.307 129 V C -0.640 175.485 176.094 0.051 0.000 1.084 129 V CA -0.496 61.737 62.300 -0.110 0.000 1.184 129 V CB 0.766 32.420 31.823 -0.282 0.000 0.941 129 V HN 0.088 nan 8.190 nan 0.000 0.493 130 P HA 0.151 nan 4.420 nan 0.000 0.219 130 P C 0.366 177.734 177.300 0.114 0.000 1.150 130 P CA 1.847 64.957 63.100 0.015 0.000 0.814 130 P CB 0.312 31.953 31.700 -0.099 0.000 0.787 131 A N -0.833 121.990 122.820 0.006 0.000 2.610 131 A HA 0.807 5.129 4.320 0.005 0.000 0.291 131 A C -0.799 176.712 177.584 -0.122 0.000 1.086 131 A CA -0.631 51.424 52.037 0.031 0.000 0.677 131 A CB 1.238 20.080 19.000 -0.263 0.000 1.278 131 A HN 0.124 nan 8.150 nan 0.000 0.414 132 M N -0.545 119.110 119.600 0.093 0.000 2.949 132 M HA 0.855 5.337 4.480 0.005 0.000 0.270 132 M C -1.776 174.818 176.300 0.490 0.000 1.221 132 M CA -0.624 54.751 55.300 0.124 0.000 0.818 132 M CB 1.928 34.392 32.600 -0.227 0.000 1.635 132 M HN 1.329 nan 8.290 nan 0.000 0.492 133 Y N -0.043 120.442 120.300 0.308 0.000 2.565 133 Y HA 0.658 5.213 4.550 0.008 0.000 0.330 133 Y C -2.335 173.696 175.900 0.219 0.000 1.150 133 Y CA -0.802 57.489 58.100 0.318 0.000 1.055 133 Y CB 1.971 40.737 38.460 0.510 0.000 1.337 133 Y HN 0.660 nan 8.280 nan 0.000 0.457 134 V N 5.067 124.685 119.914 -0.493 0.000 2.378 134 V HA 0.831 4.954 4.120 0.005 0.000 0.288 134 V C -0.215 175.636 176.094 -0.405 0.000 1.016 134 V CA -0.260 61.861 62.300 -0.298 0.000 0.840 134 V CB 0.997 32.723 31.823 -0.162 0.000 0.994 134 V HN 0.866 nan 8.190 nan 0.000 0.431 135 A N 5.648 128.426 122.820 -0.070 0.000 2.312 135 A HA 0.832 5.155 4.320 0.005 0.000 0.328 135 A C -0.390 177.198 177.584 0.005 0.000 1.158 135 A CA -0.662 51.401 52.037 0.043 0.000 0.821 135 A CB 0.637 19.730 19.000 0.154 0.000 1.170 135 A HN 0.793 nan 8.150 nan 0.000 0.490 136 I N 2.403 122.973 120.570 0.001 0.000 2.452 136 I HA -0.009 4.163 4.170 0.005 0.000 0.287 136 I C 1.408 177.493 176.117 -0.052 0.000 1.079 136 I CA 0.085 61.366 61.300 -0.032 0.000 1.387 136 I CB 1.025 39.003 38.000 -0.037 0.000 1.404 136 I HN 0.909 nan 8.210 nan 0.000 0.522 137 Q N 4.766 124.539 119.800 -0.045 0.000 2.062 137 Q HA -0.285 4.058 4.340 0.005 0.000 0.209 137 Q C 2.277 178.240 176.000 -0.061 0.000 0.996 137 Q CA 2.416 58.199 55.803 -0.033 0.000 0.859 137 Q CB -0.209 28.523 28.738 -0.011 0.000 0.920 137 Q HN 0.914 nan 8.270 nan 0.000 0.415 138 A N 0.086 122.857 122.820 -0.082 0.000 1.933 138 A HA -0.148 4.175 4.320 0.005 0.000 0.218 138 A C 2.318 179.812 177.584 -0.150 0.000 1.175 138 A CA 1.505 53.489 52.037 -0.088 0.000 0.628 138 A CB -0.616 18.336 19.000 -0.081 0.000 0.814 138 A HN 0.237 nan 8.150 nan 0.000 0.444 139 V N 0.139 119.926 119.914 -0.211 0.000 2.358 139 V HA -0.233 3.890 4.120 0.005 0.000 0.246 139 V C 2.507 178.241 176.094 -0.599 0.000 1.047 139 V CA 1.758 63.805 62.300 -0.421 0.000 1.035 139 V CB -0.858 30.714 31.823 -0.419 0.000 0.658 139 V HN 0.570 nan 8.190 nan 0.000 0.452 140 L N -0.076 120.950 121.223 -0.328 0.000 2.079 140 L HA -0.177 4.166 4.340 0.005 0.000 0.210 140 L C 2.643 179.451 176.870 -0.103 0.000 1.081 140 L CA 1.625 56.359 54.840 -0.176 0.000 0.752 140 L CB -0.723 41.299 42.059 -0.063 0.000 0.896 140 L HN 0.292 nan 8.230 nan 0.000 0.433 141 S N -0.024 115.619 115.700 -0.094 0.000 2.382 141 S HA -0.169 4.304 4.470 0.005 0.000 0.228 141 S C 1.859 176.429 174.600 -0.050 0.000 1.027 141 S CA 1.211 59.387 58.200 -0.040 0.000 0.991 141 S CB -0.252 62.932 63.200 -0.027 0.000 0.823 141 S HN 0.231 nan 8.310 nan 0.000 0.469 142 L N 0.821 121.965 121.223 -0.132 0.000 1.994 142 L HA -0.073 4.270 4.340 0.005 0.000 0.208 142 L C 1.910 178.780 176.870 -0.000 0.000 1.071 142 L CA 1.745 56.523 54.840 -0.103 0.000 0.745 142 L CB -0.760 41.189 42.059 -0.183 0.000 0.892 142 L HN 0.412 nan 8.230 nan 0.000 0.431 143 Y N -0.709 119.556 120.300 -0.057 0.000 2.114 143 Y HA -0.344 4.210 4.550 0.006 0.000 0.282 143 Y C 2.558 178.428 175.900 -0.051 0.000 1.165 143 Y CA 0.494 58.551 58.100 -0.072 0.000 1.148 143 Y CB -0.691 37.708 38.460 -0.102 0.000 0.972 143 Y HN 0.379 nan 8.280 nan 0.000 0.504 144 A N 0.404 123.296 122.820 0.121 0.000 1.958 144 A HA -0.301 4.022 4.320 0.005 0.000 0.221 144 A C 2.296 179.917 177.584 0.062 0.000 1.178 144 A CA 2.425 54.507 52.037 0.075 0.000 0.642 144 A CB -1.072 17.968 19.000 0.066 0.000 0.816 144 A HN 0.539 nan 8.150 nan 0.000 0.453 145 S N -1.890 113.842 115.700 0.054 0.000 2.562 145 S HA 0.374 4.847 4.470 0.005 0.000 0.221 145 S C 1.228 175.853 174.600 0.042 0.000 0.975 145 S CA 0.987 59.212 58.200 0.043 0.000 0.918 145 S CB -0.454 62.765 63.200 0.032 0.000 0.772 145 S HN 2.091 nan 8.310 nan 0.000 0.531 146 G N 1.156 109.988 108.800 0.054 0.000 2.303 146 G HA2 -0.195 3.768 3.960 0.005 0.000 0.260 146 G HA3 -0.195 3.768 3.960 0.005 0.000 0.260 146 G C -0.251 174.671 174.900 0.036 0.000 1.106 146 G CA -0.331 44.791 45.100 0.037 0.000 0.900 146 G HN 0.633 nan 8.290 nan 0.000 0.495 147 R N -1.116 119.423 120.500 0.065 0.000 2.651 147 R HA 0.641 4.984 4.340 0.005 0.000 0.278 147 R C 1.161 177.511 176.300 0.084 0.000 1.010 147 R CA -0.251 55.878 56.100 0.048 0.000 0.896 147 R CB 1.359 31.678 30.300 0.032 0.000 1.211 147 R HN 0.315 nan 8.270 nan 0.000 0.456 148 T N -3.132 111.442 114.554 0.032 0.000 3.014 148 T HA 0.120 4.472 4.350 0.005 0.000 0.250 148 T C 0.609 175.290 174.700 -0.031 0.000 1.060 148 T CA 0.295 62.411 62.100 0.027 0.000 1.040 148 T CB 0.459 69.297 68.868 -0.050 0.000 0.971 148 T HN 0.385 nan 8.240 nan 0.000 0.497 149 T N 0.967 115.505 114.554 -0.026 0.000 2.861 149 T HA 0.728 5.080 4.350 0.005 0.000 0.287 149 T C -0.104 174.615 174.700 0.032 0.000 1.003 149 T CA -0.175 61.928 62.100 0.005 0.000 0.977 149 T CB 1.723 70.596 68.868 0.007 0.000 0.996 149 T HN 0.690 nan 8.240 nan 0.000 0.448 150 G N 1.171 109.997 108.800 0.043 0.000 2.327 150 G HA2 0.447 4.410 3.960 0.005 0.000 0.291 150 G HA3 0.447 4.410 3.960 0.005 0.000 0.291 150 G C -2.180 172.725 174.900 0.008 0.000 1.290 150 G CA -0.775 44.342 45.100 0.027 0.000 0.857 150 G HN 0.855 nan 8.290 nan 0.000 0.520 151 I N 0.671 121.237 120.570 -0.006 0.000 2.468 151 I HA 0.605 4.777 4.170 0.005 0.000 0.284 151 I C -0.775 175.332 176.117 -0.015 0.000 1.038 151 I CA -0.923 60.364 61.300 -0.022 0.000 1.083 151 I CB 1.592 39.560 38.000 -0.053 0.000 1.223 151 I HN 0.360 nan 8.210 nan 0.000 0.443 152 V N 7.928 127.831 119.914 -0.018 0.000 2.432 152 V HA 0.270 4.393 4.120 0.005 0.000 0.275 152 V C -0.087 176.008 176.094 0.000 0.000 1.043 152 V CA -0.536 61.757 62.300 -0.012 0.000 0.925 152 V CB 1.467 33.275 31.823 -0.027 0.000 0.985 152 V HN 0.542 nan 8.190 nan 0.000 0.466 153 L N 4.946 126.172 121.223 0.005 0.000 2.255 153 L HA 0.522 4.865 4.340 0.005 0.000 0.289 153 L C -0.379 176.498 176.870 0.011 0.000 1.046 153 L CA 0.249 55.093 54.840 0.006 0.000 0.816 153 L CB 1.003 43.062 42.059 -0.001 0.000 1.197 153 L HN 0.646 nan 8.230 nan 0.000 0.427 154 D N 2.956 123.373 120.400 0.028 0.000 2.441 154 D HA 0.356 4.998 4.640 0.005 0.000 0.231 154 D C -1.221 175.096 176.300 0.029 0.000 1.073 154 D CA 0.078 54.099 54.000 0.036 0.000 0.850 154 D CB 1.271 42.107 40.800 0.060 0.000 1.062 154 D HN 0.370 nan 8.370 nan 0.000 0.524 155 S N 2.666 118.368 115.700 0.003 0.000 2.756 155 S HA 0.755 5.227 4.470 0.005 0.000 0.303 155 S C 0.107 174.697 174.600 -0.016 0.000 1.135 155 S CA -0.393 57.797 58.200 -0.016 0.000 1.066 155 S CB 0.737 63.918 63.200 -0.031 0.000 1.008 155 S HN 0.467 nan 8.310 nan 0.000 0.482 156 G N 2.699 111.491 108.800 -0.014 0.000 3.247 156 G HA2 0.288 4.250 3.960 0.005 0.000 0.163 156 G HA3 0.288 4.250 3.960 0.005 0.000 0.163 156 G C 0.056 174.940 174.900 -0.026 0.000 1.206 156 G CA -0.138 44.950 45.100 -0.020 0.000 0.918 156 G HN 0.611 nan 8.290 nan 0.000 0.625 157 D N -1.597 118.785 120.400 -0.030 0.000 2.301 157 D HA 0.161 4.804 4.640 0.005 0.000 0.206 157 D C 2.073 178.338 176.300 -0.058 0.000 0.979 157 D CA 1.384 55.358 54.000 -0.043 0.000 0.874 157 D CB 0.173 40.947 40.800 -0.043 0.000 0.968 157 D HN 0.362 nan 8.370 nan 0.000 0.510 158 G N -0.659 108.114 108.800 -0.046 0.000 2.739 158 G HA2 0.311 4.274 3.960 0.005 0.000 0.200 158 G HA3 0.311 4.274 3.960 0.005 0.000 0.200 158 G C -0.037 174.900 174.900 0.062 0.000 1.069 158 G CA 0.136 45.214 45.100 -0.037 0.000 0.768 158 G HN 0.189 nan 8.290 nan 0.000 0.565 159 V N -0.159 119.761 119.914 0.010 0.000 3.188 159 V HA 0.749 4.872 4.120 0.005 0.000 0.305 159 V C -1.432 174.593 176.094 -0.115 0.000 1.232 159 V CA -0.417 61.849 62.300 -0.057 0.000 1.043 159 V CB 2.456 34.247 31.823 -0.053 0.000 1.068 159 V HN 0.036 nan 8.190 nan 0.000 0.439 160 T N 2.912 117.319 114.554 -0.244 0.000 2.879 160 T HA 0.653 5.006 4.350 0.005 0.000 0.290 160 T C -1.393 173.097 174.700 -0.349 0.000 0.993 160 T CA -0.223 61.755 62.100 -0.204 0.000 0.975 160 T CB 0.879 69.649 68.868 -0.163 0.000 0.981 160 T HN 0.786 nan 8.240 nan 0.000 0.439 161 H N 1.480 120.523 119.070 -0.045 0.000 2.622 161 H HA 0.474 5.033 4.556 0.005 0.000 0.363 161 H C -0.336 174.964 175.328 -0.047 0.000 1.151 161 H CA -0.701 55.320 56.048 -0.045 0.000 1.184 161 H CB 1.262 31.003 29.762 -0.035 0.000 1.643 161 H HN 0.471 nan 8.280 nan 0.000 0.531 162 N N 1.168 119.920 118.700 0.087 0.000 2.437 162 N HA 0.386 5.129 4.740 0.005 0.000 0.259 162 N C -1.444 174.087 175.510 0.036 0.000 0.983 162 N CA -0.393 52.678 53.050 0.034 0.000 0.937 162 N CB 1.495 39.978 38.487 -0.007 0.000 1.122 162 N HN 0.133 nan 8.380 nan 0.000 0.499 163 V N 4.502 124.423 119.914 0.012 0.000 2.357 163 V HA 0.402 4.525 4.120 0.005 0.000 0.281 163 V C -2.206 173.878 176.094 -0.017 0.000 1.015 163 V CA -1.628 60.666 62.300 -0.010 0.000 0.827 163 V CB 1.364 33.166 31.823 -0.035 0.000 1.018 163 V HN 0.584 nan 8.190 nan 0.000 0.432 164 P HA 0.499 nan 4.420 nan 0.000 0.281 164 P C -0.827 176.487 177.300 0.023 0.000 1.252 164 P CA -0.121 62.975 63.100 -0.007 0.000 0.778 164 P CB 1.564 33.252 31.700 -0.020 0.000 0.895 165 I N 3.643 124.236 120.570 0.037 0.000 2.545 165 I HA 0.403 4.576 4.170 0.005 0.000 0.292 165 I C -0.770 175.431 176.117 0.140 0.000 1.040 165 I CA -0.974 60.364 61.300 0.062 0.000 1.068 165 I CB 2.246 40.234 38.000 -0.020 0.000 1.251 165 I HN 0.306 nan 8.210 nan 0.000 0.424 166 Y N 4.660 124.980 120.300 0.033 0.000 2.373 166 Y HA 0.318 4.871 4.550 0.006 0.000 0.336 166 Y C 0.244 176.182 175.900 0.063 0.000 0.979 166 Y CA -0.599 57.526 58.100 0.042 0.000 1.080 166 Y CB 1.343 39.830 38.460 0.045 0.000 1.190 166 Y HN 0.733 nan 8.280 nan 0.000 0.446 167 E N 4.235 124.139 120.200 -0.493 0.000 2.403 167 E HA -0.299 4.053 4.350 0.005 0.000 0.241 167 E C 0.967 177.460 176.600 -0.177 0.000 1.201 167 E CA 1.121 57.286 56.400 -0.391 0.000 0.721 167 E CB -1.328 28.044 29.700 -0.546 0.000 1.245 167 E HN 1.248 nan 8.360 nan 0.000 0.392 168 G N -1.431 107.285 108.800 -0.141 0.000 2.195 168 G HA2 -0.316 3.647 3.960 0.005 0.000 0.224 168 G HA3 -0.316 3.647 3.960 0.005 0.000 0.224 168 G C -0.234 174.391 174.900 -0.459 0.000 0.990 168 G CA 0.205 45.173 45.100 -0.221 0.000 0.639 168 G HN 0.313 nan 8.290 nan 0.000 0.514 169 Y N 0.792 121.138 120.300 0.076 0.000 2.425 169 Y HA 0.673 5.226 4.550 0.005 0.000 0.344 169 Y C 0.629 176.566 175.900 0.062 0.000 0.969 169 Y CA -0.549 57.594 58.100 0.071 0.000 1.052 169 Y CB 2.040 40.552 38.460 0.086 0.000 1.215 169 Y HN 0.426 nan 8.280 nan 0.000 0.451 170 A N 3.129 126.071 122.820 0.205 0.000 2.366 170 A HA 0.554 4.877 4.320 0.005 0.000 0.249 170 A C -0.840 176.816 177.584 0.121 0.000 1.084 170 A CA -0.344 51.759 52.037 0.110 0.000 0.794 170 A CB 0.167 19.198 19.000 0.052 0.000 1.034 170 A HN 0.779 nan 8.150 nan 0.000 0.491 171 L N 2.716 123.991 121.223 0.087 0.000 2.297 171 L HA 0.301 4.644 4.340 0.005 0.000 0.277 171 L C -1.771 175.147 176.870 0.080 0.000 1.040 171 L CA -1.377 53.516 54.840 0.089 0.000 0.867 171 L CB 1.461 43.559 42.059 0.065 0.000 1.244 171 L HN 0.506 nan 8.230 nan 0.000 0.433 172 P HA -0.201 nan 4.420 nan 0.000 0.216 172 P C 1.064 178.355 177.300 -0.014 0.000 1.157 172 P CA 1.563 64.676 63.100 0.021 0.000 0.880 172 P CB 0.133 31.835 31.700 0.003 0.000 0.791 173 H N -1.300 117.766 119.070 -0.007 0.000 2.518 173 H HA 0.092 4.650 4.556 0.004 0.000 0.289 173 H C 1.631 176.948 175.328 -0.019 0.000 1.051 173 H CA 1.314 57.354 56.048 -0.012 0.000 1.280 173 H CB -0.543 29.210 29.762 -0.015 0.000 1.380 173 H HN 0.127 nan 8.280 nan 0.000 0.566 174 A N 0.105 122.972 122.820 0.079 0.000 2.348 174 A HA 0.222 4.545 4.320 0.005 0.000 0.224 174 A C 0.566 178.152 177.584 0.004 0.000 1.227 174 A CA -0.317 51.734 52.037 0.023 0.000 0.885 174 A CB -0.027 18.975 19.000 0.003 0.000 0.933 174 A HN 0.166 nan 8.150 nan 0.000 0.506 175 I N 0.309 120.883 120.570 0.006 0.000 2.634 175 I HA 0.237 4.410 4.170 0.005 0.000 0.284 175 I C 0.012 176.146 176.117 0.027 0.000 1.124 175 I CA 0.205 61.511 61.300 0.011 0.000 1.417 175 I CB 1.092 39.089 38.000 -0.004 0.000 1.396 175 I HN 0.220 nan 8.210 nan 0.000 0.571 176 M N 6.670 126.304 119.600 0.057 0.000 2.259 176 M HA 0.387 4.870 4.480 0.005 0.000 0.304 176 M C -0.696 175.637 176.300 0.055 0.000 1.019 176 M CA -0.283 55.037 55.300 0.032 0.000 0.922 176 M CB 1.697 34.291 32.600 -0.011 0.000 1.600 176 M HN 0.434 nan 8.290 nan 0.000 0.433 177 R N 3.849 124.340 120.500 -0.015 0.000 2.437 177 R HA 0.746 5.089 4.340 0.005 0.000 0.310 177 R C -2.072 174.102 176.300 -0.210 0.000 0.955 177 R CA -0.739 55.253 56.100 -0.179 0.000 0.851 177 R CB 1.193 31.439 30.300 -0.090 0.000 1.161 177 R HN 0.694 nan 8.270 nan 0.000 0.446 178 L N 4.392 125.444 121.223 -0.284 0.000 2.342 178 L HA 0.389 4.732 4.340 0.005 0.000 0.276 178 L C -1.050 175.667 176.870 -0.254 0.000 0.997 178 L CA -0.289 54.414 54.840 -0.229 0.000 0.838 178 L CB 1.767 43.711 42.059 -0.192 0.000 1.224 178 L HN 0.652 nan 8.230 nan 0.000 0.416 179 D N 5.687 125.925 120.400 -0.270 0.000 2.982 179 D HA 0.176 4.819 4.640 0.005 0.000 0.238 179 D C -0.498 175.689 176.300 -0.187 0.000 1.168 179 D CA 0.719 54.521 54.000 -0.330 0.000 0.947 179 D CB -0.245 40.173 40.800 -0.636 0.000 1.147 179 D HN 0.412 nan 8.370 nan 0.000 0.450 180 L N 0.231 121.368 121.223 -0.143 0.000 2.441 180 L HA 0.665 5.008 4.340 0.005 0.000 0.270 180 L C -1.239 175.577 176.870 -0.090 0.000 0.973 180 L CA -0.289 54.487 54.840 -0.107 0.000 0.842 180 L CB 1.254 43.231 42.059 -0.135 0.000 1.239 180 L HN 0.071 nan 8.230 nan 0.000 0.406 181 A N 2.824 125.613 122.820 -0.051 0.000 2.536 181 A HA 0.608 4.931 4.320 0.005 0.000 0.293 181 A C 0.803 178.382 177.584 -0.009 0.000 1.119 181 A CA -0.037 51.980 52.037 -0.033 0.000 0.654 181 A CB 0.399 19.379 19.000 -0.033 0.000 1.291 181 A HN 0.939 nan 8.150 nan 0.000 0.439 182 G N 0.231 109.035 108.800 0.007 0.000 2.917 182 G HA2 -0.406 3.557 3.960 0.005 0.000 0.249 182 G HA3 -0.406 3.557 3.960 0.005 0.000 0.249 182 G C 1.505 176.412 174.900 0.012 0.000 1.101 182 G CA 2.123 47.235 45.100 0.020 0.000 0.732 182 G HN 0.937 nan 8.290 nan 0.000 0.650 183 R N 0.113 120.599 120.500 -0.023 0.000 2.081 183 R HA -0.070 4.273 4.340 0.005 0.000 0.235 183 R C 2.410 178.702 176.300 -0.013 0.000 1.131 183 R CA 1.587 57.663 56.100 -0.039 0.000 0.960 183 R CB -0.326 29.911 30.300 -0.105 0.000 0.856 183 R HN 0.448 nan 8.270 nan 0.000 0.436 184 D N 0.483 120.878 120.400 -0.009 0.000 2.116 184 D HA -0.205 4.438 4.640 0.005 0.000 0.193 184 D C 1.859 178.189 176.300 0.050 0.000 0.998 184 D CA 1.203 55.209 54.000 0.009 0.000 0.836 184 D CB -0.058 40.733 40.800 -0.015 0.000 0.951 184 D HN 0.150 nan 8.370 nan 0.000 0.449 185 L N 1.060 122.316 121.223 0.054 0.000 2.046 185 L HA -0.115 4.228 4.340 0.005 0.000 0.208 185 L C 2.630 179.566 176.870 0.109 0.000 1.077 185 L CA 1.411 56.316 54.840 0.108 0.000 0.747 185 L CB -1.394 40.735 42.059 0.117 0.000 0.896 185 L HN -0.000 nan 8.230 nan 0.000 0.432 186 T N -0.577 114.011 114.554 0.057 0.000 2.622 186 T HA -0.200 4.152 4.350 0.005 0.000 0.266 186 T C 1.509 176.211 174.700 0.003 0.000 1.047 186 T CA 1.666 63.772 62.100 0.011 0.000 1.159 186 T CB -0.322 68.543 68.868 -0.006 0.000 0.863 186 T HN 0.290 nan 8.240 nan 0.000 0.422 187 D N 0.048 120.465 120.400 0.028 0.000 2.133 187 D HA -0.119 4.524 4.640 0.005 0.000 0.195 187 D C 1.731 178.072 176.300 0.069 0.000 0.997 187 D CA 1.089 55.111 54.000 0.038 0.000 0.840 187 D CB -0.539 40.287 40.800 0.045 0.000 0.947 187 D HN 0.413 nan 8.370 nan 0.000 0.452 188 Y N 0.914 121.201 120.300 -0.022 0.000 2.207 188 Y HA -0.167 4.386 4.550 0.004 0.000 0.287 188 Y C 2.089 177.966 175.900 -0.038 0.000 1.156 188 Y CA 0.864 58.954 58.100 -0.017 0.000 1.182 188 Y CB -0.431 38.030 38.460 0.002 0.000 0.979 188 Y HN -0.049 nan 8.280 nan 0.000 0.521 189 L N -0.302 120.835 121.223 -0.143 0.000 2.201 189 L HA -0.152 4.191 4.340 0.005 0.000 0.212 189 L C 2.242 178.938 176.870 -0.289 0.000 1.105 189 L CA 1.551 56.232 54.840 -0.266 0.000 0.775 189 L CB -0.671 41.276 42.059 -0.186 0.000 0.913 189 L HN 0.304 nan 8.230 nan 0.000 0.440 190 M N -0.810 118.666 119.600 -0.206 0.000 2.086 190 M HA -0.246 4.236 4.480 0.005 0.000 0.261 190 M C 2.307 178.565 176.300 -0.069 0.000 1.067 190 M CA 1.982 57.194 55.300 -0.147 0.000 1.116 190 M CB -0.261 32.322 32.600 -0.028 0.000 1.348 190 M HN 0.188 nan 8.290 nan 0.000 0.407 191 K N 0.183 120.527 120.400 -0.092 0.000 2.057 191 K HA -0.159 4.163 4.320 0.005 0.000 0.206 191 K C 1.691 178.207 176.600 -0.139 0.000 1.050 191 K CA 1.253 57.498 56.287 -0.069 0.000 0.935 191 K CB -0.018 32.469 32.500 -0.022 0.000 0.715 191 K HN 0.137 nan 8.250 nan 0.000 0.439 192 I N 1.537 121.918 120.570 -0.316 0.000 2.315 192 I HA -0.191 3.981 4.170 0.005 0.000 0.248 192 I C 1.995 178.017 176.117 -0.159 0.000 1.117 192 I CA 0.764 61.864 61.300 -0.333 0.000 1.404 192 I CB -0.539 37.097 38.000 -0.607 0.000 1.071 192 I HN 0.185 nan 8.210 nan 0.000 0.419 193 L N -0.216 120.942 121.223 -0.108 0.000 2.109 193 L HA -0.117 4.226 4.340 0.005 0.000 0.207 193 L C 2.410 179.420 176.870 0.234 0.000 1.086 193 L CA 1.742 56.632 54.840 0.084 0.000 0.760 193 L CB -1.307 40.727 42.059 -0.042 0.000 0.910 193 L HN 0.193 nan 8.230 nan 0.000 0.437 194 T N -1.619 113.036 114.554 0.168 0.000 2.951 194 T HA -0.126 4.227 4.350 0.005 0.000 0.268 194 T C 1.685 176.407 174.700 0.037 0.000 1.073 194 T CA 0.751 62.945 62.100 0.157 0.000 1.134 194 T CB -0.038 68.912 68.868 0.137 0.000 0.884 194 T HN 0.284 nan 8.240 nan 0.000 0.479 195 E N 0.582 120.777 120.200 -0.008 0.000 2.333 195 E HA -0.032 4.321 4.350 0.005 0.000 0.198 195 E C 2.291 178.848 176.600 -0.072 0.000 1.007 195 E CA 0.548 56.921 56.400 -0.044 0.000 0.845 195 E CB 0.050 29.712 29.700 -0.064 0.000 0.766 195 E HN 0.258 nan 8.360 nan 0.000 0.507 196 R N -1.684 118.763 120.500 -0.089 0.000 2.161 196 R HA 0.029 4.372 4.340 0.005 0.000 0.213 196 R C 1.197 177.329 176.300 -0.281 0.000 1.055 196 R CA 0.976 56.967 56.100 -0.183 0.000 0.996 196 R CB 0.540 30.715 30.300 -0.207 0.000 0.901 196 R HN 0.247 nan 8.270 nan 0.000 0.456 197 G N -2.209 106.450 108.800 -0.236 0.000 2.425 197 G HA2 -0.195 3.768 3.960 0.005 0.000 0.177 197 G HA3 -0.195 3.768 3.960 0.005 0.000 0.177 197 G C -0.129 174.682 174.900 -0.149 0.000 0.999 197 G CA -0.585 44.389 45.100 -0.210 0.000 0.723 197 G HN 0.190 nan 8.290 nan 0.000 0.491 198 Y N 1.512 121.833 120.300 0.036 0.000 2.258 198 Y HA 0.497 5.050 4.550 0.005 0.000 0.345 198 Y C 0.996 176.861 175.900 -0.059 0.000 1.303 198 Y CA 0.284 58.389 58.100 0.009 0.000 1.537 198 Y CB 0.820 39.383 38.460 0.171 0.000 1.383 198 Y HN 0.084 nan 8.280 nan 0.000 0.606 199 S N 1.218 116.864 115.700 -0.091 0.000 2.640 199 S HA 0.462 4.935 4.470 0.005 0.000 0.320 199 S C -1.329 172.969 174.600 -0.503 0.000 1.097 199 S CA -0.628 57.460 58.200 -0.186 0.000 1.092 199 S CB -0.063 63.045 63.200 -0.154 0.000 0.988 199 S HN 0.436 nan 8.310 nan 0.000 0.470 200 F N 1.998 121.966 119.950 0.031 0.000 2.708 200 F HA 0.334 4.864 4.527 0.005 0.000 0.344 200 F C 0.596 176.398 175.800 0.004 0.000 1.447 200 F CA -0.408 57.596 58.000 0.007 0.000 1.140 200 F CB 0.662 39.657 39.000 -0.008 0.000 1.657 200 F HN 0.409 nan 8.300 nan 0.000 0.598 201 V N -0.937 119.045 119.914 0.113 0.000 2.854 201 V HA -0.005 4.118 4.120 0.005 0.000 0.236 201 V C 1.302 177.434 176.094 0.062 0.000 1.157 201 V CA 1.073 63.419 62.300 0.077 0.000 1.187 201 V CB 0.291 32.139 31.823 0.043 0.000 0.949 201 V HN 0.578 nan 8.190 nan 0.000 0.488 202 T N -0.220 114.360 114.554 0.043 0.000 2.908 202 T HA -0.058 4.295 4.350 0.005 0.000 0.325 202 T C 1.362 176.093 174.700 0.052 0.000 1.092 202 T CA 0.738 62.859 62.100 0.035 0.000 1.125 202 T CB 0.803 69.681 68.868 0.016 0.000 1.016 202 T HN 0.588 nan 8.240 nan 0.000 0.550 203 T N -0.478 114.102 114.554 0.043 0.000 2.995 203 T HA 0.086 4.439 4.350 0.005 0.000 0.269 203 T C 2.287 177.017 174.700 0.052 0.000 1.091 203 T CA 0.654 62.784 62.100 0.050 0.000 1.128 203 T CB -0.711 68.184 68.868 0.045 0.000 0.891 203 T HN 0.868 nan 8.240 nan 0.000 0.492 204 A N 2.404 125.250 122.820 0.042 0.000 1.859 204 A HA -0.201 4.121 4.320 0.005 0.000 0.217 204 A C 2.256 179.880 177.584 0.067 0.000 1.198 204 A CA 2.021 54.083 52.037 0.042 0.000 0.629 204 A CB -0.998 18.018 19.000 0.027 0.000 0.830 204 A HN 0.660 nan 8.150 nan 0.000 0.446 205 E N -1.045 119.207 120.200 0.087 0.000 2.204 205 E HA -0.205 4.148 4.350 0.005 0.000 0.195 205 E C 2.152 178.854 176.600 0.171 0.000 0.990 205 E CA 1.091 57.590 56.400 0.166 0.000 0.821 205 E CB -0.171 29.650 29.700 0.202 0.000 0.750 205 E HN 0.670 nan 8.360 nan 0.000 0.477 206 R N 1.173 121.737 120.500 0.106 0.000 2.105 206 R HA -0.183 4.160 4.340 0.005 0.000 0.239 206 R C 1.904 178.227 176.300 0.038 0.000 1.135 206 R CA 1.332 57.468 56.100 0.060 0.000 0.967 206 R CB 0.058 30.389 30.300 0.052 0.000 0.861 206 R HN 0.015 nan 8.270 nan 0.000 0.442 207 E N 0.711 120.943 120.200 0.052 0.000 2.077 207 E HA -0.171 4.182 4.350 0.005 0.000 0.193 207 E C 2.018 178.641 176.600 0.038 0.000 0.989 207 E CA 1.429 57.855 56.400 0.045 0.000 0.800 207 E CB -0.166 29.564 29.700 0.051 0.000 0.746 207 E HN 0.480 nan 8.360 nan 0.000 0.452 208 I N 0.350 120.956 120.570 0.059 0.000 2.179 208 I HA -0.257 3.916 4.170 0.005 0.000 0.242 208 I C 2.439 178.508 176.117 -0.079 0.000 1.088 208 I CA 0.807 62.143 61.300 0.060 0.000 1.357 208 I CB -0.447 37.645 38.000 0.152 0.000 1.051 208 I HN -0.082 nan 8.210 nan 0.000 0.409 209 V N 0.628 120.468 119.914 -0.123 0.000 2.407 209 V HA -0.275 3.847 4.120 0.005 0.000 0.248 209 V C 2.607 178.589 176.094 -0.187 0.000 1.055 209 V CA 1.740 63.873 62.300 -0.278 0.000 1.049 209 V CB -0.870 30.762 31.823 -0.318 0.000 0.662 209 V HN 0.387 nan 8.190 nan 0.000 0.455 210 R N -0.165 120.281 120.500 -0.091 0.000 2.127 210 R HA -0.244 4.099 4.340 0.005 0.000 0.238 210 R C 2.063 178.333 176.300 -0.051 0.000 1.134 210 R CA 2.173 58.242 56.100 -0.050 0.000 0.975 210 R CB -0.293 29.999 30.300 -0.013 0.000 0.865 210 R HN 0.645 nan 8.270 nan 0.000 0.447 211 D N -0.165 120.202 120.400 -0.055 0.000 2.091 211 D HA -0.079 4.563 4.640 0.005 0.000 0.199 211 D C 1.892 178.148 176.300 -0.073 0.000 0.980 211 D CA 1.126 55.119 54.000 -0.011 0.000 0.831 211 D CB 0.044 40.899 40.800 0.092 0.000 0.987 211 D HN 0.152 nan 8.370 nan 0.000 0.460 212 I N 0.713 121.087 120.570 -0.328 0.000 2.118 212 I HA -0.311 3.862 4.170 0.005 0.000 0.241 212 I C 2.522 178.543 176.117 -0.160 0.000 1.070 212 I CA 1.331 62.358 61.300 -0.455 0.000 1.327 212 I CB -0.535 37.024 38.000 -0.735 0.000 1.034 212 I HN 0.104 nan 8.210 nan 0.000 0.405 213 K N 1.884 122.208 120.400 -0.127 0.000 2.001 213 K HA -0.267 4.056 4.320 0.005 0.000 0.214 213 K C 1.899 178.540 176.600 0.067 0.000 1.050 213 K CA 2.447 58.733 56.287 -0.001 0.000 0.934 213 K CB -0.306 32.201 32.500 0.012 0.000 0.718 213 K HN 0.590 nan 8.250 nan 0.000 0.443 214 E N -0.267 119.937 120.200 0.006 0.000 2.482 214 E HA -0.085 4.268 4.350 0.005 0.000 0.196 214 E C 1.415 178.024 176.600 0.015 0.000 1.047 214 E CA 0.528 56.911 56.400 -0.029 0.000 0.869 214 E CB 0.243 29.893 29.700 -0.084 0.000 0.836 214 E HN 0.313 nan 8.360 nan 0.000 0.520 215 K N 0.170 120.604 120.400 0.055 0.000 2.313 215 K HA 0.215 4.538 4.320 0.005 0.000 0.197 215 K C 1.740 178.413 176.600 0.120 0.000 1.061 215 K CA 0.198 56.540 56.287 0.091 0.000 0.980 215 K CB 0.483 33.064 32.500 0.136 0.000 0.888 215 K HN 0.139 nan 8.250 nan 0.000 0.502 216 L N 0.184 121.483 121.223 0.126 0.000 2.609 216 L HA 0.172 4.515 4.340 0.005 0.000 0.230 216 L C 0.652 177.664 176.870 0.237 0.000 1.087 216 L CA -0.304 54.632 54.840 0.159 0.000 0.874 216 L CB 0.751 42.887 42.059 0.128 0.000 1.114 216 L HN 0.053 nan 8.230 nan 0.000 0.488 217 C N 0.540 119.986 119.300 0.243 0.000 2.604 217 C HA 0.389 4.851 4.460 0.005 0.000 0.396 217 C C -0.058 175.213 174.990 0.468 0.000 1.282 217 C CA -0.369 58.828 59.018 0.298 0.000 2.292 217 C CB -0.161 27.755 27.740 0.294 0.000 2.633 217 C HN 0.386 nan 8.230 nan 0.000 0.620 218 Y N -0.920 119.523 120.300 0.238 0.000 2.656 218 Y HA 0.682 5.235 4.550 0.004 0.000 0.334 218 Y C -1.256 174.743 175.900 0.164 0.000 1.179 218 Y CA -1.360 56.880 58.100 0.232 0.000 1.050 218 Y CB 0.362 38.936 38.460 0.190 0.000 1.308 218 Y HN 0.274 nan 8.280 nan 0.000 0.456 219 V N 2.904 122.942 119.914 0.207 0.000 2.383 219 V HA 0.723 4.845 4.120 0.005 0.000 0.275 219 V C 0.435 176.619 176.094 0.148 0.000 1.036 219 V CA -0.289 62.065 62.300 0.091 0.000 0.889 219 V CB 0.694 32.613 31.823 0.160 0.000 0.985 219 V HN 1.041 nan 8.190 nan 0.000 0.459 220 A N 4.290 127.110 122.820 0.000 0.000 2.425 220 A HA 0.420 4.742 4.320 0.005 0.000 0.249 220 A C 0.944 178.487 177.584 -0.067 0.000 1.084 220 A CA -0.304 51.712 52.037 -0.036 0.000 0.781 220 A CB 0.357 19.163 19.000 -0.323 0.000 1.019 220 A HN 0.849 nan 8.150 nan 0.000 0.490 221 L N 1.007 122.200 121.223 -0.051 0.000 2.017 221 L HA -0.016 4.327 4.340 0.005 0.000 0.208 221 L C 0.550 177.346 176.870 -0.124 0.000 1.073 221 L CA 2.351 57.142 54.840 -0.082 0.000 0.745 221 L CB -0.261 41.765 42.059 -0.054 0.000 0.894 221 L HN 0.787 nan 8.230 nan 0.000 0.432 222 D N -1.838 118.492 120.400 -0.117 0.000 2.620 222 D HA 0.023 4.666 4.640 0.005 0.000 0.252 222 D C 0.643 176.883 176.300 -0.099 0.000 1.207 222 D CA -0.538 53.401 54.000 -0.101 0.000 0.884 222 D CB 0.990 41.738 40.800 -0.087 0.000 1.262 222 D HN 0.058 nan 8.370 nan 0.000 0.552 223 F N 4.072 123.910 119.950 -0.186 0.000 2.051 223 F HA -0.139 4.390 4.527 0.005 0.000 0.296 223 F C 1.868 177.622 175.800 -0.077 0.000 1.122 223 F CA 1.520 59.436 58.000 -0.141 0.000 1.201 223 F CB 0.283 39.256 39.000 -0.045 0.000 0.978 223 F HN 0.370 nan 8.300 nan 0.000 0.472 224 E N 0.509 120.670 120.200 -0.065 0.000 2.153 224 E HA -0.205 4.147 4.350 0.005 0.000 0.194 224 E C 1.987 178.483 176.600 -0.173 0.000 0.988 224 E CA 1.101 57.423 56.400 -0.131 0.000 0.811 224 E CB -0.722 28.995 29.700 0.029 0.000 0.746 224 E HN 0.602 nan 8.360 nan 0.000 0.466 225 N N 0.767 119.375 118.700 -0.154 0.000 2.188 225 N HA -0.122 4.621 4.740 0.005 0.000 0.184 225 N C 1.638 177.034 175.510 -0.190 0.000 1.018 225 N CA 0.690 53.657 53.050 -0.138 0.000 0.858 225 N CB 0.056 38.480 38.487 -0.105 0.000 0.989 225 N HN 0.249 nan 8.380 nan 0.000 0.426 226 E N 0.832 120.833 120.200 -0.332 0.000 2.072 226 E HA -0.089 4.264 4.350 0.005 0.000 0.191 226 E C 2.089 178.538 176.600 -0.251 0.000 0.985 226 E CA 0.576 56.705 56.400 -0.451 0.000 0.801 226 E CB -0.076 29.017 29.700 -1.013 0.000 0.750 226 E HN 0.306 nan 8.360 nan 0.000 0.452 227 M N 0.515 119.959 119.600 -0.261 0.000 2.088 227 M HA -0.203 4.280 4.480 0.005 0.000 0.256 227 M C 2.436 178.719 176.300 -0.029 0.000 1.071 227 M CA 1.595 56.856 55.300 -0.065 0.000 1.097 227 M CB -1.283 31.181 32.600 -0.228 0.000 1.315 227 M HN 0.055 nan 8.290 nan 0.000 0.406 228 A N -0.493 122.288 122.820 -0.066 0.000 1.972 228 A HA -0.126 4.197 4.320 0.005 0.000 0.219 228 A C 2.251 179.824 177.584 -0.018 0.000 1.169 228 A CA 2.158 54.173 52.037 -0.036 0.000 0.635 228 A CB -0.978 17.996 19.000 -0.042 0.000 0.810 228 A HN 0.568 nan 8.150 nan 0.000 0.446 229 T N 0.298 114.838 114.554 -0.024 0.000 2.770 229 T HA 0.057 4.410 4.350 0.005 0.000 0.263 229 T C 2.222 176.944 174.700 0.036 0.000 1.039 229 T CA 1.324 63.422 62.100 -0.003 0.000 1.142 229 T CB -0.496 68.360 68.868 -0.020 0.000 0.868 229 T HN 0.567 nan 8.240 nan 0.000 0.435 230 A N 1.358 124.226 122.820 0.080 0.000 2.024 230 A HA 0.207 4.530 4.320 0.005 0.000 0.220 230 A C 2.457 180.077 177.584 0.060 0.000 1.164 230 A CA 1.624 53.731 52.037 0.117 0.000 0.643 230 A CB -0.801 18.329 19.000 0.216 0.000 0.806 230 A HN 0.527 nan 8.150 nan 0.000 0.451 231 A N -1.417 121.424 122.820 0.035 0.000 2.132 231 A HA 0.232 4.555 4.320 0.005 0.000 0.213 231 A C 2.216 179.807 177.584 0.013 0.000 1.154 231 A CA 1.346 53.393 52.037 0.017 0.000 0.753 231 A CB -0.214 18.789 19.000 0.006 0.000 0.826 231 A HN 0.401 nan 8.150 nan 0.000 0.469 232 S N -0.367 115.342 115.700 0.014 0.000 2.398 232 S HA 0.094 4.567 4.470 0.005 0.000 0.220 232 S C 1.212 175.820 174.600 0.013 0.000 1.046 232 S CA 0.696 58.902 58.200 0.009 0.000 0.953 232 S CB -0.063 63.140 63.200 0.005 0.000 0.856 232 S HN 0.758 nan 8.310 nan 0.000 0.506 233 S N 0.945 116.656 115.700 0.019 0.000 2.751 233 S HA 0.616 5.088 4.470 0.005 0.000 0.310 233 S C -0.484 174.135 174.600 0.032 0.000 1.128 233 S CA -0.596 57.617 58.200 0.022 0.000 0.931 233 S CB 1.658 64.869 63.200 0.019 0.000 1.177 233 S HN 0.249 nan 8.310 nan 0.000 0.530 234 S N -0.001 115.718 115.700 0.032 0.000 2.217 234 S HA 0.454 4.927 4.470 0.005 0.000 0.168 234 S C 0.415 175.040 174.600 0.042 0.000 1.526 234 S CA -0.066 58.159 58.200 0.042 0.000 1.150 234 S CB -0.152 63.071 63.200 0.037 0.000 1.158 234 S HN 0.916 nan 8.310 nan 0.000 0.473 235 S N 1.416 117.144 115.700 0.047 0.000 2.575 235 S HA 0.201 4.674 4.470 0.005 0.000 0.230 235 S C 1.175 175.807 174.600 0.054 0.000 1.062 235 S CA -0.198 58.025 58.200 0.039 0.000 0.913 235 S CB -0.483 62.733 63.200 0.025 0.000 0.837 235 S HN 0.420 nan 8.310 nan 0.000 0.487 236 L N 2.227 123.502 121.223 0.087 0.000 2.478 236 L HA 0.341 4.683 4.340 0.005 0.000 0.223 236 L C 0.718 177.677 176.870 0.148 0.000 1.140 236 L CA 0.781 55.706 54.840 0.142 0.000 0.842 236 L CB -0.953 41.246 42.059 0.233 0.000 0.953 236 L HN 0.390 nan 8.230 nan 0.000 0.452 237 E N 0.452 120.716 120.200 0.107 0.000 2.373 237 E HA 0.175 4.528 4.350 0.005 0.000 0.267 237 E C -0.071 176.583 176.600 0.091 0.000 1.032 237 E CA 0.005 56.463 56.400 0.098 0.000 0.889 237 E CB 0.803 30.549 29.700 0.077 0.000 0.984 237 E HN 0.016 nan 8.360 nan 0.000 0.425 238 K N 1.140 121.600 120.400 0.099 0.000 2.400 238 K HA 0.529 4.852 4.320 0.005 0.000 0.246 238 K C -0.703 175.956 176.600 0.099 0.000 0.995 238 K CA -0.811 55.533 56.287 0.094 0.000 0.840 238 K CB 2.158 34.722 32.500 0.108 0.000 1.293 238 K HN 0.326 nan 8.250 nan 0.000 0.445 239 S N 0.143 115.901 115.700 0.097 0.000 2.648 239 S HA 0.606 5.079 4.470 0.005 0.000 0.305 239 S C -1.543 173.151 174.600 0.157 0.000 1.094 239 S CA -0.677 57.587 58.200 0.108 0.000 0.983 239 S CB 1.106 64.349 63.200 0.072 0.000 1.101 239 S HN 0.556 nan 8.310 nan 0.000 0.514 240 Y N 0.941 121.241 120.300 -0.002 0.000 2.399 240 Y HA 0.362 4.914 4.550 0.004 0.000 0.327 240 Y C -0.884 175.009 175.900 -0.013 0.000 1.111 240 Y CA -0.493 57.602 58.100 -0.008 0.000 1.047 240 Y CB 1.253 39.702 38.460 -0.019 0.000 1.259 240 Y HN 0.739 nan 8.280 nan 0.000 0.434 241 E N 6.024 126.086 120.200 -0.230 0.000 2.200 241 E HA 0.462 4.815 4.350 0.005 0.000 0.283 241 E C -1.187 175.390 176.600 -0.037 0.000 1.015 241 E CA -0.505 55.837 56.400 -0.098 0.000 0.819 241 E CB 0.777 30.403 29.700 -0.123 0.000 1.081 241 E HN 0.696 nan 8.360 nan 0.000 0.397 242 L N 6.310 127.596 121.223 0.106 0.000 2.395 242 L HA 0.238 4.581 4.340 0.005 0.000 0.269 242 L C -1.437 175.471 176.870 0.063 0.000 1.133 242 L CA -1.869 53.064 54.840 0.154 0.000 0.812 242 L CB 0.521 42.656 42.059 0.126 0.000 1.125 242 L HN 0.549 nan 8.230 nan 0.000 0.452 243 P HA -0.261 nan 4.420 nan 0.000 0.219 243 P C 0.891 178.200 177.300 0.015 0.000 1.158 243 P CA 1.618 64.739 63.100 0.034 0.000 0.895 243 P CB -0.072 31.655 31.700 0.045 0.000 0.792 244 D N -1.896 118.511 120.400 0.012 0.000 2.378 244 D HA -0.034 4.608 4.640 0.005 0.000 0.227 244 D C 1.418 177.716 176.300 -0.004 0.000 1.012 244 D CA 1.246 55.244 54.000 -0.003 0.000 0.905 244 D CB -0.520 40.270 40.800 -0.017 0.000 0.895 244 D HN 0.336 nan 8.370 nan 0.000 0.532 245 G N 0.694 109.494 108.800 0.000 0.000 2.259 245 G HA2 -0.271 3.692 3.960 0.005 0.000 0.217 245 G HA3 -0.271 3.692 3.960 0.005 0.000 0.217 245 G C 0.228 175.129 174.900 0.002 0.000 1.001 245 G CA 0.164 45.262 45.100 -0.002 0.000 0.627 245 G HN 0.674 nan 8.290 nan 0.000 0.501 246 Q N 0.854 120.656 119.800 0.004 0.000 2.327 246 Q HA 0.651 4.994 4.340 0.005 0.000 0.254 246 Q C -0.245 175.766 176.000 0.018 0.000 0.952 246 Q CA -0.645 55.165 55.803 0.012 0.000 0.884 246 Q CB 2.132 30.877 28.738 0.012 0.000 1.224 246 Q HN 0.258 nan 8.270 nan 0.000 0.422 247 V N 5.204 125.135 119.914 0.029 0.000 2.406 247 V HA 0.259 4.382 4.120 0.005 0.000 0.272 247 V C 0.236 176.350 176.094 0.033 0.000 1.043 247 V CA -0.606 61.716 62.300 0.037 0.000 0.915 247 V CB 0.396 32.241 31.823 0.038 0.000 0.988 247 V HN 0.815 nan 8.190 nan 0.000 0.466 248 I N 2.496 123.061 120.570 -0.008 0.000 2.385 248 I HA 0.665 4.837 4.170 0.005 0.000 0.294 248 I C 0.113 176.260 176.117 0.050 0.000 0.988 248 I CA 0.135 61.359 61.300 -0.127 0.000 1.265 248 I CB 1.760 39.467 38.000 -0.488 0.000 1.388 248 I HN 0.553 nan 8.210 nan 0.000 0.480 249 T N 7.433 122.075 114.554 0.147 0.000 2.794 249 T HA 0.564 4.917 4.350 0.005 0.000 0.280 249 T C -0.729 174.062 174.700 0.152 0.000 0.987 249 T CA -0.662 61.520 62.100 0.138 0.000 0.993 249 T CB 0.823 69.766 68.868 0.126 0.000 0.939 249 T HN 0.663 nan 8.240 nan 0.000 0.449 250 I N 4.165 124.797 120.570 0.103 0.000 2.465 250 I HA 0.751 4.924 4.170 0.005 0.000 0.291 250 I C 0.370 176.522 176.117 0.060 0.000 1.014 250 I CA -0.390 60.953 61.300 0.072 0.000 1.093 250 I CB 1.490 39.503 38.000 0.022 0.000 1.267 250 I HN 0.785 nan 8.210 nan 0.000 0.431 251 G N 4.495 113.309 108.800 0.023 0.000 2.887 251 G HA2 0.019 3.982 3.960 0.005 0.000 0.210 251 G HA3 0.019 3.982 3.960 0.005 0.000 0.210 251 G C 0.586 175.450 174.900 -0.061 0.000 1.964 251 G CA 0.410 45.523 45.100 0.022 0.000 0.738 251 G HN 0.700 nan 8.290 nan 0.000 0.790 252 N N 1.598 120.197 118.700 -0.168 0.000 2.364 252 N HA -0.098 4.645 4.740 0.005 0.000 0.183 252 N C 1.667 176.663 175.510 -0.857 0.000 1.022 252 N CA 1.849 54.556 53.050 -0.571 0.000 0.883 252 N CB -0.342 37.921 38.487 -0.374 0.000 0.965 252 N HN 0.562 nan 8.380 nan 0.000 0.438 253 E N 1.094 121.053 120.200 -0.401 0.000 2.333 253 E HA -0.176 4.176 4.350 0.005 0.000 0.198 253 E C 1.489 177.927 176.600 -0.271 0.000 1.007 253 E CA 0.510 56.726 56.400 -0.306 0.000 0.845 253 E CB -0.359 29.221 29.700 -0.200 0.000 0.766 253 E HN 0.487 nan 8.360 nan 0.000 0.507 254 R N 0.414 120.773 120.500 -0.236 0.000 2.113 254 R HA -0.169 4.173 4.340 0.005 0.000 0.244 254 R C 2.284 178.452 176.300 -0.219 0.000 1.142 254 R CA 2.403 58.451 56.100 -0.088 0.000 0.953 254 R CB -0.503 29.907 30.300 0.184 0.000 0.860 254 R HN 0.423 nan 8.270 nan 0.000 0.438 255 F N -1.699 118.056 119.950 -0.325 0.000 2.720 255 F HA 0.362 4.891 4.527 0.004 0.000 0.301 255 F C 1.824 177.618 175.800 -0.009 0.000 1.103 255 F CA -0.479 57.265 58.000 -0.426 0.000 1.291 255 F CB -0.131 38.436 39.000 -0.721 0.000 1.086 255 F HN -0.296 nan 8.300 nan 0.000 0.592 256 R N 0.324 120.707 120.500 -0.195 0.000 2.092 256 R HA -0.115 4.228 4.340 0.005 0.000 0.231 256 R C 2.334 178.821 176.300 0.312 0.000 1.119 256 R CA 1.332 57.568 56.100 0.226 0.000 0.970 256 R CB -1.002 29.335 30.300 0.063 0.000 0.864 256 R HN 0.560 nan 8.270 nan 0.000 0.440 257 C N 1.723 121.106 119.300 0.137 0.000 2.440 257 C HA -0.052 4.411 4.460 0.005 0.000 0.282 257 C C -0.539 174.486 174.990 0.057 0.000 1.223 257 C CA 0.892 60.036 59.018 0.211 0.000 1.744 257 C CB -1.048 26.731 27.740 0.065 0.000 2.061 257 C HN 0.286 nan 8.230 nan 0.000 0.456 258 P HA -0.025 nan 4.420 nan 0.000 0.237 258 P C 1.024 178.204 177.300 -0.201 0.000 1.178 258 P CA 1.415 64.274 63.100 -0.401 0.000 0.766 258 P CB -0.338 30.696 31.700 -1.110 0.000 0.876 259 E N 0.786 120.933 120.200 -0.087 0.000 2.171 259 E HA -0.162 4.191 4.350 0.005 0.000 0.197 259 E C 1.624 177.982 176.600 -0.404 0.000 0.997 259 E CA 1.810 58.115 56.400 -0.158 0.000 0.810 259 E CB -1.298 28.240 29.700 -0.270 0.000 0.738 259 E HN 0.113 nan 8.360 nan 0.000 0.467 260 T N 0.907 115.214 114.554 -0.412 0.000 2.760 260 T HA -0.200 4.153 4.350 0.005 0.000 0.269 260 T C 1.707 176.183 174.700 -0.373 0.000 1.047 260 T CA 1.463 63.278 62.100 -0.475 0.000 1.139 260 T CB -0.305 68.347 68.868 -0.359 0.000 0.855 260 T HN 0.196 nan 8.240 nan 0.000 0.471 261 L N -0.586 120.430 121.223 -0.345 0.000 2.127 261 L HA -0.078 4.264 4.340 0.005 0.000 0.211 261 L C 2.086 178.639 176.870 -0.527 0.000 1.089 261 L CA 1.403 55.974 54.840 -0.448 0.000 0.757 261 L CB -0.519 41.183 42.059 -0.595 0.000 0.899 261 L HN 0.274 nan 8.230 nan 0.000 0.434 262 F N -1.249 118.566 119.950 -0.225 0.000 2.446 262 F HA 0.061 4.591 4.527 0.005 0.000 0.292 262 F C 1.337 177.019 175.800 -0.196 0.000 1.096 262 F CA 0.297 58.205 58.000 -0.153 0.000 1.438 262 F CB 0.152 38.956 39.000 -0.326 0.000 1.107 262 F HN -0.026 nan 8.300 nan 0.000 0.546 263 Q N 0.577 120.190 119.800 -0.312 0.000 2.965 263 Q HA 0.196 4.539 4.340 0.005 0.000 0.288 263 Q C -2.090 173.644 176.000 -0.443 0.000 0.974 263 Q CA -1.492 54.028 55.803 -0.471 0.000 0.849 263 Q CB 1.029 29.172 28.738 -0.992 0.000 1.280 263 Q HN 0.065 nan 8.270 nan 0.000 0.441 264 P HA -0.196 nan 4.420 nan 0.000 0.223 264 P C 1.360 178.593 177.300 -0.112 0.000 1.144 264 P CA 1.271 64.257 63.100 -0.190 0.000 0.783 264 P CB 0.168 31.780 31.700 -0.147 0.000 0.771 265 S N -2.033 113.637 115.700 -0.051 0.000 2.500 265 S HA -0.125 4.348 4.470 0.005 0.000 0.239 265 S C 1.801 176.486 174.600 0.142 0.000 0.989 265 S CA 0.614 58.839 58.200 0.042 0.000 0.951 265 S CB -1.789 61.453 63.200 0.070 0.000 0.759 265 S HN 0.160 nan 8.310 nan 0.000 0.523 266 F N 1.822 121.646 119.950 -0.211 0.000 2.216 266 F HA 0.075 4.605 4.527 0.005 0.000 0.300 266 F C 1.763 177.361 175.800 -0.337 0.000 1.085 266 F CA 0.750 58.575 58.000 -0.293 0.000 1.326 266 F CB -0.100 38.605 39.000 -0.493 0.000 1.027 266 F HN 0.343 nan 8.300 nan 0.000 0.497 267 I N -3.086 117.408 120.570 -0.127 0.000 3.816 267 I HA 0.528 4.701 4.170 0.005 0.000 0.334 267 I C 1.012 177.105 176.117 -0.039 0.000 1.551 267 I CA 0.197 61.437 61.300 -0.100 0.000 1.153 267 I CB 0.221 38.136 38.000 -0.143 0.000 1.197 267 I HN 0.071 nan 8.210 nan 0.000 0.439 268 G N 1.578 110.367 108.800 -0.018 0.000 2.143 268 G HA2 -0.264 3.698 3.960 0.005 0.000 0.248 268 G HA3 -0.264 3.698 3.960 0.005 0.000 0.248 268 G C 0.068 174.954 174.900 -0.023 0.000 0.991 268 G CA 0.202 45.296 45.100 -0.010 0.000 0.689 268 G HN 0.469 nan 8.290 nan 0.000 0.522 269 M N 0.105 119.681 119.600 -0.041 0.000 2.233 269 M HA 0.319 4.801 4.480 0.005 0.000 0.355 269 M C 1.297 177.567 176.300 -0.050 0.000 1.191 269 M CA -0.726 54.541 55.300 -0.054 0.000 1.101 269 M CB 1.024 33.576 32.600 -0.080 0.000 1.592 269 M HN -0.009 nan 8.290 nan 0.000 0.461 270 E N 1.004 121.175 120.200 -0.048 0.000 2.150 270 E HA -0.028 4.325 4.350 0.005 0.000 0.193 270 E C 0.267 176.835 176.600 -0.053 0.000 0.985 270 E CA 0.546 56.920 56.400 -0.043 0.000 0.814 270 E CB -0.139 29.538 29.700 -0.038 0.000 0.752 270 E HN 0.638 nan 8.360 nan 0.000 0.466 271 S N 1.065 116.722 115.700 -0.070 0.000 2.566 271 S HA 0.235 4.708 4.470 0.005 0.000 0.280 271 S C 0.433 174.982 174.600 -0.085 0.000 1.343 271 S CA -0.017 58.134 58.200 -0.082 0.000 1.036 271 S CB 0.821 63.960 63.200 -0.103 0.000 0.866 271 S HN 0.308 nan 8.310 nan 0.000 0.526 272 A N 1.738 124.503 122.820 -0.093 0.000 2.366 272 A HA 0.586 4.908 4.320 0.005 0.000 0.249 272 A C 0.949 178.447 177.584 -0.143 0.000 1.084 272 A CA -0.072 51.894 52.037 -0.118 0.000 0.794 272 A CB -0.414 18.506 19.000 -0.133 0.000 1.034 272 A HN 0.956 nan 8.150 nan 0.000 0.491 273 G N -0.655 108.053 108.800 -0.153 0.000 2.616 273 G HA2 0.386 4.349 3.960 0.005 0.000 0.268 273 G HA3 0.386 4.349 3.960 0.005 0.000 0.268 273 G C 1.026 175.835 174.900 -0.152 0.000 1.213 273 G CA -0.008 45.036 45.100 -0.093 0.000 0.926 273 G HN 1.155 nan 8.290 nan 0.000 0.523 274 I N -1.462 119.030 120.570 -0.130 0.000 2.264 274 I HA -0.235 3.938 4.170 0.005 0.000 0.248 274 I C 2.438 178.554 176.117 -0.002 0.000 1.111 274 I CA 1.971 63.189 61.300 -0.138 0.000 1.382 274 I CB -0.720 37.117 38.000 -0.271 0.000 1.060 274 I HN 0.659 nan 8.210 nan 0.000 0.418 275 H N 1.635 120.721 119.070 0.027 0.000 2.290 275 H HA -0.156 4.403 4.556 0.004 0.000 0.298 275 H C 1.731 177.117 175.328 0.097 0.000 1.087 275 H CA 2.118 58.245 56.048 0.130 0.000 1.291 275 H CB -1.118 28.782 29.762 0.230 0.000 1.369 275 H HN 0.516 nan 8.280 nan 0.000 0.492 276 E N 0.342 120.177 120.200 -0.609 0.000 2.077 276 E HA -0.119 4.234 4.350 0.005 0.000 0.193 276 E C 2.458 179.003 176.600 -0.092 0.000 0.989 276 E CA 2.098 58.297 56.400 -0.336 0.000 0.800 276 E CB 0.058 29.498 29.700 -0.433 0.000 0.746 276 E HN 0.785 nan 8.360 nan 0.000 0.452 277 T N -1.782 112.700 114.554 -0.119 0.000 2.867 277 T HA -0.103 4.249 4.350 0.005 0.000 0.268 277 T C 2.022 176.702 174.700 -0.033 0.000 1.057 277 T CA 1.470 63.530 62.100 -0.067 0.000 1.136 277 T CB -0.487 68.329 68.868 -0.087 0.000 0.874 277 T HN -0.033 nan 8.240 nan 0.000 0.466 278 T N 0.934 115.481 114.554 -0.011 0.000 2.674 278 T HA -0.066 4.286 4.350 0.005 0.000 0.265 278 T C 1.444 176.136 174.700 -0.015 0.000 1.039 278 T CA 1.522 63.618 62.100 -0.007 0.000 1.150 278 T CB -0.669 68.217 68.868 0.031 0.000 0.864 278 T HN 0.511 nan 8.240 nan 0.000 0.427 279 Y N 2.508 122.768 120.300 -0.067 0.000 2.053 279 Y HA -0.261 4.292 4.550 0.005 0.000 0.277 279 Y C 2.124 177.987 175.900 -0.062 0.000 1.159 279 Y CA 1.835 59.903 58.100 -0.054 0.000 1.125 279 Y CB -0.863 37.601 38.460 0.006 0.000 0.969 279 Y HN 0.307 nan 8.280 nan 0.000 0.492 280 N N -0.877 117.822 118.700 -0.001 0.000 2.137 280 N HA -0.256 4.486 4.740 0.005 0.000 0.190 280 N C 2.077 177.501 175.510 -0.143 0.000 1.017 280 N CA 1.266 54.266 53.050 -0.083 0.000 0.859 280 N CB -0.399 38.088 38.487 -0.001 0.000 1.002 280 N HN 0.318 nan 8.380 nan 0.000 0.428 281 S N 0.943 116.573 115.700 -0.116 0.000 2.348 281 S HA -0.052 4.420 4.470 0.005 0.000 0.221 281 S C 1.893 176.397 174.600 -0.160 0.000 1.033 281 S CA 0.796 58.931 58.200 -0.108 0.000 1.010 281 S CB -0.276 62.878 63.200 -0.077 0.000 0.891 281 S HN 0.216 nan 8.310 nan 0.000 0.442 282 I N 1.407 121.832 120.570 -0.242 0.000 2.194 282 I HA -0.211 3.961 4.170 0.005 0.000 0.246 282 I C 2.306 178.255 176.117 -0.280 0.000 1.093 282 I CA 1.189 62.300 61.300 -0.315 0.000 1.355 282 I CB -0.323 37.338 38.000 -0.566 0.000 1.046 282 I HN 0.366 nan 8.210 nan 0.000 0.413 283 M N -0.007 119.379 119.600 -0.356 0.000 2.557 283 M HA -0.100 4.383 4.480 0.005 0.000 0.259 283 M C 1.739 177.941 176.300 -0.164 0.000 1.086 283 M CA 1.318 56.438 55.300 -0.300 0.000 1.096 283 M CB -0.850 31.479 32.600 -0.452 0.000 1.424 283 M HN 0.117 nan 8.290 nan 0.000 0.488 284 K N -0.734 119.586 120.400 -0.135 0.000 2.458 284 K HA 0.081 4.404 4.320 0.005 0.000 0.194 284 K C -0.118 176.443 176.600 -0.066 0.000 1.024 284 K CA -0.192 56.049 56.287 -0.077 0.000 1.108 284 K CB 0.264 32.736 32.500 -0.048 0.000 0.846 284 K HN 0.261 nan 8.250 nan 0.000 0.518 285 C N 0.670 119.918 119.300 -0.087 0.000 2.486 285 C HA 0.322 4.784 4.460 0.005 0.000 0.348 285 C C -0.220 174.718 174.990 -0.086 0.000 1.203 285 C CA -1.474 57.494 59.018 -0.083 0.000 1.911 285 C CB 1.192 28.880 27.740 -0.087 0.000 2.340 285 C HN 0.350 nan 8.230 nan 0.000 0.511 286 D N 0.750 121.089 120.400 -0.101 0.000 2.525 286 D HA -0.005 4.638 4.640 0.005 0.000 0.235 286 D C 0.993 177.248 176.300 -0.074 0.000 1.137 286 D CA 0.310 54.252 54.000 -0.095 0.000 0.868 286 D CB 0.356 41.078 40.800 -0.129 0.000 1.180 286 D HN 0.518 nan 8.370 nan 0.000 0.465 287 I N 1.457 121.998 120.570 -0.049 0.000 2.423 287 I HA -0.296 3.877 4.170 0.005 0.000 0.254 287 I C 0.961 177.068 176.117 -0.016 0.000 1.151 287 I CA 1.332 62.619 61.300 -0.021 0.000 1.421 287 I CB 0.222 38.215 38.000 -0.010 0.000 1.079 287 I HN 0.237 nan 8.210 nan 0.000 0.431 288 D N 0.585 120.960 120.400 -0.042 0.000 2.264 288 D HA -0.106 4.537 4.640 0.005 0.000 0.208 288 D C 1.680 177.960 176.300 -0.032 0.000 0.966 288 D CA 1.432 55.410 54.000 -0.037 0.000 0.864 288 D CB -0.048 40.718 40.800 -0.056 0.000 0.933 288 D HN 0.666 nan 8.370 nan 0.000 0.499 289 I N -3.522 117.009 120.570 -0.065 0.000 4.154 289 I HA 0.297 4.470 4.170 0.005 0.000 0.334 289 I C 1.553 177.687 176.117 0.030 0.000 1.371 289 I CA -0.363 60.913 61.300 -0.039 0.000 1.110 289 I CB 0.458 38.334 38.000 -0.206 0.000 1.085 289 I HN -0.299 nan 8.210 nan 0.000 0.398 290 R N 1.818 122.346 120.500 0.047 0.000 2.066 290 R HA -0.065 4.278 4.340 0.005 0.000 0.232 290 R C 2.137 178.591 176.300 0.258 0.000 1.131 290 R CA 1.414 57.580 56.100 0.110 0.000 0.955 290 R CB -0.382 30.010 30.300 0.154 0.000 0.851 290 R HN 0.353 nan 8.270 nan 0.000 0.432 291 K N 1.034 121.563 120.400 0.215 0.000 2.071 291 K HA -0.260 4.062 4.320 0.005 0.000 0.217 291 K C 1.267 177.978 176.600 0.186 0.000 1.054 291 K CA 2.319 58.718 56.287 0.186 0.000 0.937 291 K CB -0.131 32.429 32.500 0.099 0.000 0.719 291 K HN 0.113 nan 8.250 nan 0.000 0.454 292 D N 0.449 120.936 120.400 0.145 0.000 2.097 292 D HA -0.140 4.502 4.640 0.005 0.000 0.197 292 D C 2.034 178.404 176.300 0.117 0.000 0.984 292 D CA 0.716 54.793 54.000 0.129 0.000 0.826 292 D CB -0.258 40.627 40.800 0.142 0.000 0.973 292 D HN 0.102 nan 8.370 nan 0.000 0.460 293 L N 0.380 121.658 121.223 0.093 0.000 1.971 293 L HA -0.214 4.129 4.340 0.005 0.000 0.215 293 L C 2.367 179.247 176.870 0.017 0.000 1.072 293 L CA 1.493 56.341 54.840 0.014 0.000 0.758 293 L CB -1.466 40.543 42.059 -0.084 0.000 0.889 293 L HN 0.107 nan 8.230 nan 0.000 0.433 294 Y N -0.366 119.959 120.300 0.042 0.000 2.102 294 Y HA -0.298 4.254 4.550 0.005 0.000 0.280 294 Y C 2.377 178.306 175.900 0.049 0.000 1.178 294 Y CA 1.769 59.899 58.100 0.050 0.000 1.146 294 Y CB -0.727 37.764 38.460 0.051 0.000 0.968 294 Y HN 0.229 nan 8.280 nan 0.000 0.504 295 A N -1.001 121.945 122.820 0.210 0.000 2.238 295 A HA 0.044 4.367 4.320 0.005 0.000 0.208 295 A C 0.675 178.315 177.584 0.093 0.000 1.177 295 A CA 0.439 52.555 52.037 0.133 0.000 0.804 295 A CB -0.232 18.831 19.000 0.106 0.000 0.823 295 A HN 0.395 nan 8.150 nan 0.000 0.482 296 N N 0.545 119.295 118.700 0.083 0.000 2.672 296 N HA 0.086 4.829 4.740 0.005 0.000 0.295 296 N C -1.336 174.199 175.510 0.041 0.000 1.924 296 N CA -0.112 52.972 53.050 0.056 0.000 0.851 296 N CB 0.263 38.781 38.487 0.050 0.000 1.281 296 N HN 0.391 nan 8.380 nan 0.000 0.494 297 N N 0.577 119.306 118.700 0.049 0.000 2.469 297 N HA 0.202 4.945 4.740 0.005 0.000 0.239 297 N C -0.636 174.895 175.510 0.036 0.000 1.053 297 N CA -0.265 52.808 53.050 0.037 0.000 0.937 297 N CB 0.880 39.401 38.487 0.055 0.000 1.163 297 N HN -0.060 nan 8.380 nan 0.000 0.509 298 V N 4.007 123.934 119.914 0.023 0.000 2.481 298 V HA 0.359 4.481 4.120 0.005 0.000 0.286 298 V C 0.361 176.466 176.094 0.019 0.000 1.042 298 V CA -0.575 61.737 62.300 0.021 0.000 0.928 298 V CB 1.537 33.366 31.823 0.010 0.000 0.986 298 V HN 0.601 nan 8.190 nan 0.000 0.462 299 M N 3.791 123.405 119.600 0.023 0.000 2.180 299 M HA 0.492 4.975 4.480 0.005 0.000 0.350 299 M C -0.193 176.113 176.300 0.011 0.000 1.125 299 M CA 0.089 55.402 55.300 0.021 0.000 1.031 299 M CB 1.619 34.238 32.600 0.032 0.000 1.623 299 M HN 0.696 nan 8.290 nan 0.000 0.451 300 S N 2.238 117.942 115.700 0.005 0.000 2.526 300 S HA 0.911 5.383 4.470 0.005 0.000 0.293 300 S C -0.355 174.240 174.600 -0.008 0.000 1.092 300 S CA 0.268 58.469 58.200 0.001 0.000 0.980 300 S CB 1.766 64.969 63.200 0.005 0.000 1.048 300 S HN 1.180 nan 8.310 nan 0.000 0.483 301 G N 2.123 110.908 108.800 -0.025 0.000 2.675 301 G HA2 0.126 4.089 3.960 0.005 0.000 0.686 301 G HA3 0.126 4.089 3.960 0.005 0.000 0.686 301 G C 0.718 175.574 174.900 -0.073 0.000 1.215 301 G CA -0.103 44.973 45.100 -0.039 0.000 0.777 301 G HN 1.515 nan 8.290 nan 0.000 0.638 302 G N -0.735 108.008 108.800 -0.095 0.000 2.475 302 G HA2 -0.007 3.955 3.960 0.005 0.000 0.220 302 G HA3 -0.007 3.955 3.960 0.005 0.000 0.220 302 G C 1.666 176.476 174.900 -0.149 0.000 1.125 302 G CA 2.298 47.317 45.100 -0.136 0.000 0.755 302 G HN 1.362 nan 8.290 nan 0.000 0.565 303 T N 0.530 115.027 114.554 -0.094 0.000 3.113 303 T HA 0.019 4.372 4.350 0.005 0.000 0.256 303 T C 2.382 177.087 174.700 0.007 0.000 1.131 303 T CA 1.382 63.443 62.100 -0.065 0.000 1.074 303 T CB -0.116 68.768 68.868 0.026 0.000 0.944 303 T HN 0.539 nan 8.240 nan 0.000 0.516 304 T N -0.697 113.847 114.554 -0.017 0.000 3.169 304 T HA 0.184 4.537 4.350 0.005 0.000 0.250 304 T C 1.708 176.417 174.700 0.014 0.000 1.111 304 T CA -0.105 62.020 62.100 0.041 0.000 1.010 304 T CB -0.288 68.595 68.868 0.024 0.000 0.984 304 T HN 0.049 nan 8.240 nan 0.000 0.537 305 M N 0.585 120.113 119.600 -0.120 0.000 2.492 305 M HA 0.219 4.702 4.480 0.005 0.000 0.262 305 M C -0.233 176.021 176.300 -0.077 0.000 1.090 305 M CA -0.122 55.098 55.300 -0.133 0.000 1.110 305 M CB -1.080 31.398 32.600 -0.203 0.000 1.407 305 M HN 0.309 nan 8.290 nan 0.000 0.470 306 Y N 1.730 122.062 120.300 0.054 0.000 2.881 306 Y HA -0.038 4.515 4.550 0.005 0.000 0.335 306 Y C -1.631 174.338 175.900 0.115 0.000 1.263 306 Y CA -1.524 56.634 58.100 0.097 0.000 1.572 306 Y CB -1.151 37.378 38.460 0.115 0.000 1.237 306 Y HN 0.115 nan 8.280 nan 0.000 0.568 307 P HA -0.014 nan 4.420 nan 0.000 0.263 307 P C 0.905 178.357 177.300 0.253 0.000 1.175 307 P CA 1.829 65.058 63.100 0.216 0.000 0.761 307 P CB 0.481 32.294 31.700 0.190 0.000 0.794 308 G N 2.953 111.858 108.800 0.174 0.000 2.234 308 G HA2 -0.372 3.591 3.960 0.005 0.000 0.260 308 G HA3 -0.372 3.591 3.960 0.005 0.000 0.260 308 G C 0.982 175.976 174.900 0.156 0.000 0.987 308 G CA 0.292 45.485 45.100 0.155 0.000 0.625 308 G HN 0.570 nan 8.290 nan 0.000 0.532 309 I N 0.980 121.674 120.570 0.206 0.000 2.208 309 I HA 0.015 4.188 4.170 0.005 0.000 0.245 309 I C 2.920 179.153 176.117 0.193 0.000 1.097 309 I CA 2.382 63.827 61.300 0.242 0.000 1.363 309 I CB -0.232 37.931 38.000 0.271 0.000 1.051 309 I HN 0.390 nan 8.210 nan 0.000 0.413 310 A N 0.237 123.141 122.820 0.139 0.000 1.902 310 A HA -0.238 4.085 4.320 0.005 0.000 0.217 310 A C 1.935 179.571 177.584 0.087 0.000 1.181 310 A CA 2.035 54.137 52.037 0.108 0.000 0.623 310 A CB -0.718 18.332 19.000 0.084 0.000 0.818 310 A HN 0.484 nan 8.150 nan 0.000 0.443 311 D N -0.732 119.709 120.400 0.068 0.000 2.178 311 D HA -0.112 4.531 4.640 0.005 0.000 0.201 311 D C 2.109 178.416 176.300 0.012 0.000 0.980 311 D CA 0.643 54.666 54.000 0.037 0.000 0.842 311 D CB -0.281 40.534 40.800 0.025 0.000 0.948 311 D HN 0.227 nan 8.370 nan 0.000 0.472 312 R N 0.145 120.647 120.500 0.004 0.000 2.061 312 R HA -0.025 4.318 4.340 0.005 0.000 0.230 312 R C 2.213 178.498 176.300 -0.024 0.000 1.140 312 R CA 0.570 56.611 56.100 -0.099 0.000 0.940 312 R CB -0.525 29.637 30.300 -0.231 0.000 0.839 312 R HN 0.178 nan 8.270 nan 0.000 0.429 313 M N 0.872 120.550 119.600 0.130 0.000 2.088 313 M HA -0.249 4.233 4.480 0.005 0.000 0.256 313 M C 2.192 178.563 176.300 0.118 0.000 1.071 313 M CA 1.752 57.162 55.300 0.184 0.000 1.097 313 M CB -1.067 31.647 32.600 0.191 0.000 1.315 313 M HN 0.063 nan 8.290 nan 0.000 0.406 314 Q N 0.508 120.360 119.800 0.086 0.000 2.133 314 Q HA -0.207 4.136 4.340 0.005 0.000 0.208 314 Q C 1.968 177.997 176.000 0.047 0.000 0.991 314 Q CA 2.187 58.031 55.803 0.069 0.000 0.867 314 Q CB -0.386 28.383 28.738 0.051 0.000 0.911 314 Q HN 0.453 nan 8.270 nan 0.000 0.417 315 K N -0.616 119.791 120.400 0.012 0.000 2.076 315 K HA -0.102 4.221 4.320 0.005 0.000 0.204 315 K C 1.610 178.202 176.600 -0.013 0.000 1.051 315 K CA 1.190 57.468 56.287 -0.016 0.000 0.949 315 K CB 0.126 32.591 32.500 -0.058 0.000 0.726 315 K HN 0.212 nan 8.250 nan 0.000 0.443 316 E N 0.853 121.045 120.200 -0.013 0.000 2.158 316 E HA -0.097 4.256 4.350 0.005 0.000 0.191 316 E C 2.062 178.725 176.600 0.105 0.000 0.982 316 E CA 0.525 56.931 56.400 0.009 0.000 0.823 316 E CB 0.075 29.752 29.700 -0.037 0.000 0.766 316 E HN 0.307 nan 8.360 nan 0.000 0.468 317 I N 1.208 121.864 120.570 0.143 0.000 2.286 317 I HA -0.152 4.021 4.170 0.005 0.000 0.245 317 I C 2.185 178.396 176.117 0.156 0.000 1.104 317 I CA 1.117 62.538 61.300 0.201 0.000 1.397 317 I CB -1.483 36.665 38.000 0.247 0.000 1.072 317 I HN 0.027 nan 8.210 nan 0.000 0.417 318 T N 1.534 116.146 114.554 0.095 0.000 2.803 318 T HA -0.128 4.225 4.350 0.005 0.000 0.269 318 T C 2.002 176.712 174.700 0.015 0.000 1.052 318 T CA 1.500 63.627 62.100 0.045 0.000 1.136 318 T CB -0.203 68.680 68.868 0.025 0.000 0.864 318 T HN 0.459 nan 8.240 nan 0.000 0.467 319 A N 0.732 123.557 122.820 0.009 0.000 1.929 319 A HA 0.134 4.457 4.320 0.005 0.000 0.216 319 A C 2.196 179.753 177.584 -0.045 0.000 1.176 319 A CA 0.963 52.990 52.037 -0.018 0.000 0.628 319 A CB -0.545 18.442 19.000 -0.022 0.000 0.816 319 A HN 0.474 nan 8.150 nan 0.000 0.444 320 L N -0.771 120.418 121.223 -0.057 0.000 2.270 320 L HA 0.138 4.481 4.340 0.005 0.000 0.210 320 L C 1.619 178.436 176.870 -0.087 0.000 1.104 320 L CA 0.245 54.950 54.840 -0.224 0.000 0.804 320 L CB -0.337 41.477 42.059 -0.408 0.000 0.937 320 L HN 0.378 nan 8.230 nan 0.000 0.450 321 A N 0.465 123.332 122.820 0.079 0.000 2.332 321 A HA 0.339 4.661 4.320 0.005 0.000 0.258 321 A C -1.889 175.682 177.584 -0.021 0.000 1.087 321 A CA -1.047 51.031 52.037 0.068 0.000 0.802 321 A CB -0.483 18.455 19.000 -0.103 0.000 1.042 321 A HN -0.014 nan 8.150 nan 0.000 0.489 322 P HA 0.014 nan 4.420 nan 0.000 0.237 322 P C 0.830 178.094 177.300 -0.061 0.000 1.701 322 P CA 0.980 64.053 63.100 -0.045 0.000 0.955 322 P CB -0.580 31.093 31.700 -0.044 0.000 1.937 323 S N 0.763 116.432 115.700 -0.051 0.000 2.395 323 S HA -0.363 4.110 4.470 0.005 0.000 0.352 323 S C 1.743 176.315 174.600 -0.046 0.000 1.154 323 S CA 2.657 60.833 58.200 -0.040 0.000 2.485 323 S CB -3.106 60.078 63.200 -0.026 0.000 2.219 323 S HN 0.420 nan 8.310 nan 0.000 0.539 324 T N 0.057 114.582 114.554 -0.048 0.000 2.881 324 T HA 0.201 4.554 4.350 0.005 0.000 0.270 324 T C 0.854 175.517 174.700 -0.063 0.000 1.068 324 T CA 1.222 63.295 62.100 -0.045 0.000 1.131 324 T CB -0.531 68.315 68.868 -0.036 0.000 0.871 324 T HN 0.691 nan 8.240 nan 0.000 0.479 325 M N 2.314 121.849 119.600 -0.108 0.000 2.251 325 M HA 0.263 4.746 4.480 0.005 0.000 0.343 325 M C -0.057 176.178 176.300 -0.108 0.000 1.245 325 M CA -0.345 54.856 55.300 -0.166 0.000 1.061 325 M CB 0.373 32.750 32.600 -0.372 0.000 1.723 325 M HN 0.060 nan 8.290 nan 0.000 0.449 326 K N 4.908 125.267 120.400 -0.067 0.000 2.227 326 K HA 0.611 4.933 4.320 0.005 0.000 0.280 326 K C -1.666 174.951 176.600 0.029 0.000 1.041 326 K CA 0.032 56.313 56.287 -0.011 0.000 0.905 326 K CB 0.330 32.836 32.500 0.010 0.000 1.068 326 K HN 0.714 nan 8.250 nan 0.000 0.470 327 I N 3.595 124.195 120.570 0.050 0.000 2.545 327 I HA 0.413 4.586 4.170 0.005 0.000 0.292 327 I C -0.497 175.673 176.117 0.089 0.000 1.040 327 I CA -0.705 60.659 61.300 0.107 0.000 1.068 327 I CB 2.097 40.172 38.000 0.126 0.000 1.251 327 I HN 0.505 nan 8.210 nan 0.000 0.424 328 K N 6.248 126.708 120.400 0.101 0.000 2.468 328 K HA 0.618 4.940 4.320 0.005 0.000 0.252 328 K C -1.689 174.959 176.600 0.081 0.000 0.932 328 K CA -0.667 55.667 56.287 0.078 0.000 0.794 328 K CB 1.987 34.525 32.500 0.065 0.000 1.241 328 K HN 0.395 nan 8.250 nan 0.000 0.428 329 I N 4.983 125.596 120.570 0.071 0.000 2.389 329 I HA 0.344 4.517 4.170 0.005 0.000 0.288 329 I C -0.353 175.798 176.117 0.056 0.000 0.999 329 I CA -0.921 60.420 61.300 0.069 0.000 1.129 329 I CB 1.190 39.237 38.000 0.078 0.000 1.288 329 I HN 0.500 nan 8.210 nan 0.000 0.444 330 I N 5.396 125.996 120.570 0.050 0.000 2.307 330 I HA 0.482 4.655 4.170 0.005 0.000 0.289 330 I C 0.516 176.657 176.117 0.040 0.000 1.021 330 I CA -0.049 61.276 61.300 0.042 0.000 1.224 330 I CB 1.582 39.604 38.000 0.037 0.000 1.376 330 I HN 0.679 nan 8.210 nan 0.000 0.470 331 A N 8.023 130.867 122.820 0.040 0.000 2.802 331 A HA 0.721 5.043 4.320 0.005 0.000 0.344 331 A C -2.506 175.096 177.584 0.030 0.000 1.215 331 A CA -1.424 50.635 52.037 0.037 0.000 0.821 331 A CB -0.423 18.605 19.000 0.047 0.000 1.099 331 A HN 0.402 nan 8.150 nan 0.000 0.479 332 P HA 0.170 nan 4.420 nan 0.000 0.266 332 P C -2.006 175.305 177.300 0.019 0.000 1.195 332 P CA -0.986 62.130 63.100 0.027 0.000 0.768 332 P CB 0.542 32.261 31.700 0.032 0.000 0.838 333 P HA -0.159 nan 4.420 nan 0.000 0.217 333 P C 0.917 178.220 177.300 0.005 0.000 1.150 333 P CA 1.381 64.490 63.100 0.014 0.000 0.832 333 P CB -0.147 31.567 31.700 0.023 0.000 0.787 334 E N 1.026 121.241 120.200 0.026 0.000 2.359 334 E HA -0.077 4.276 4.350 0.005 0.000 0.187 334 E C 1.325 177.922 176.600 -0.004 0.000 1.081 334 E CA -0.052 56.370 56.400 0.038 0.000 0.929 334 E CB -0.724 29.041 29.700 0.109 0.000 1.086 334 E HN 0.356 nan 8.360 nan 0.000 0.462 335 R N 1.201 121.678 120.500 -0.038 0.000 2.339 335 R HA 0.033 4.376 4.340 0.005 0.000 0.199 335 R C 1.420 177.651 176.300 -0.116 0.000 1.018 335 R CA 0.305 56.380 56.100 -0.042 0.000 1.036 335 R CB -0.163 30.123 30.300 -0.022 0.000 0.899 335 R HN -0.031 nan 8.270 nan 0.000 0.473 336 K N 0.089 120.324 120.400 -0.274 0.000 2.211 336 K HA -0.111 4.212 4.320 0.005 0.000 0.203 336 K C 0.199 176.513 176.600 -0.477 0.000 1.050 336 K CA 1.190 57.176 56.287 -0.502 0.000 0.945 336 K CB 0.114 32.078 32.500 -0.892 0.000 0.732 336 K HN 0.329 nan 8.250 nan 0.000 0.451 337 Y N -0.856 119.469 120.300 0.042 0.000 2.641 337 Y HA 0.234 4.788 4.550 0.006 0.000 0.248 337 Y C 1.683 177.673 175.900 0.149 0.000 1.170 337 Y CA -0.605 57.551 58.100 0.094 0.000 1.201 337 Y CB 0.269 38.769 38.460 0.067 0.000 1.232 337 Y HN -0.117 nan 8.280 nan 0.000 0.537 338 S N 0.158 115.968 115.700 0.182 0.000 2.368 338 S HA -0.207 4.265 4.470 0.005 0.000 0.226 338 S C 2.205 176.891 174.600 0.143 0.000 1.044 338 S CA 2.022 60.305 58.200 0.138 0.000 1.062 338 S CB -0.501 62.739 63.200 0.067 0.000 0.931 338 S HN 0.306 nan 8.310 nan 0.000 0.440 339 V N -0.180 119.817 119.914 0.138 0.000 2.287 339 V HA -0.212 3.911 4.120 0.005 0.000 0.248 339 V C 1.836 178.010 176.094 0.135 0.000 1.053 339 V CA 1.973 64.336 62.300 0.105 0.000 1.027 339 V CB -0.725 31.158 31.823 0.099 0.000 0.646 339 V HN 0.690 nan 8.190 nan 0.000 0.447 340 W N 0.337 121.677 121.300 0.068 0.000 2.358 340 W HA -0.182 4.480 4.660 0.002 0.000 0.303 340 W C 2.218 178.764 176.519 0.044 0.000 1.208 340 W CA 1.812 59.189 57.345 0.052 0.000 1.274 340 W CB -0.176 29.314 29.460 0.048 0.000 1.138 340 W HN 0.184 nan 8.180 nan 0.000 0.515 341 I N 0.305 121.067 120.570 0.319 0.000 2.226 341 I HA -0.206 3.967 4.170 0.005 0.000 0.245 341 I C 2.716 178.810 176.117 -0.037 0.000 1.100 341 I CA 1.523 62.936 61.300 0.188 0.000 1.374 341 I CB -1.237 36.914 38.000 0.252 0.000 1.057 341 I HN 0.140 nan 8.210 nan 0.000 0.413 342 G N 0.580 109.373 108.800 -0.013 0.000 2.491 342 G HA2 -0.262 3.701 3.960 0.005 0.000 0.218 342 G HA3 -0.262 3.701 3.960 0.005 0.000 0.218 342 G C 1.734 176.551 174.900 -0.138 0.000 1.180 342 G CA 0.989 46.073 45.100 -0.027 0.000 0.774 342 G HN 0.501 nan 8.290 nan 0.000 0.562 343 G N 0.128 108.784 108.800 -0.240 0.000 2.418 343 G HA2 -0.191 3.772 3.960 0.005 0.000 0.217 343 G HA3 -0.191 3.772 3.960 0.005 0.000 0.217 343 G C 2.099 176.732 174.900 -0.446 0.000 1.158 343 G CA 1.633 46.529 45.100 -0.340 0.000 0.771 343 G HN 0.548 nan 8.290 nan 0.000 0.545 344 S N 0.100 115.419 115.700 -0.636 0.000 2.383 344 S HA -0.082 4.391 4.470 0.005 0.000 0.229 344 S C 2.375 176.821 174.600 -0.257 0.000 1.030 344 S CA 1.253 59.135 58.200 -0.529 0.000 1.002 344 S CB -0.257 62.560 63.200 -0.637 0.000 0.829 344 S HN 0.395 nan 8.310 nan 0.000 0.467 345 I N 0.499 120.938 120.570 -0.218 0.000 2.162 345 I HA -0.081 4.092 4.170 0.005 0.000 0.238 345 I C 2.345 178.312 176.117 -0.249 0.000 1.076 345 I CA 0.740 61.940 61.300 -0.166 0.000 1.353 345 I CB -0.505 37.426 38.000 -0.116 0.000 1.063 345 I HN 0.296 nan 8.210 nan 0.000 0.408 346 L N 1.583 122.605 121.223 -0.335 0.000 1.978 346 L HA -0.266 4.077 4.340 0.005 0.000 0.218 346 L C 2.540 178.947 176.870 -0.771 0.000 1.075 346 L CA 2.453 56.953 54.840 -0.565 0.000 0.767 346 L CB -0.771 40.921 42.059 -0.612 0.000 0.890 346 L HN 0.251 nan 8.230 nan 0.000 0.434 347 A N -2.273 120.166 122.820 -0.635 0.000 2.070 347 A HA -0.129 4.194 4.320 0.005 0.000 0.220 347 A C 2.312 179.909 177.584 0.022 0.000 1.159 347 A CA 1.741 53.578 52.037 -0.334 0.000 0.656 347 A CB -0.624 18.398 19.000 0.038 0.000 0.800 347 A HN 0.547 nan 8.150 nan 0.000 0.453 348 S N -0.546 115.117 115.700 -0.060 0.000 2.470 348 S HA 0.208 4.681 4.470 0.005 0.000 0.225 348 S C 0.656 175.262 174.600 0.011 0.000 1.006 348 S CA -0.233 57.980 58.200 0.022 0.000 0.934 348 S CB -0.302 62.896 63.200 -0.004 0.000 0.778 348 S HN 0.496 nan 8.310 nan 0.000 0.517 349 L N 2.427 123.616 121.223 -0.057 0.000 2.485 349 L HA 0.047 4.390 4.340 0.005 0.000 0.275 349 L C 1.776 178.650 176.870 0.006 0.000 1.207 349 L CA -0.347 54.463 54.840 -0.051 0.000 0.855 349 L CB 0.395 42.383 42.059 -0.119 0.000 1.114 349 L HN 0.269 nan 8.230 nan 0.000 0.485 350 S N -0.395 115.303 115.700 -0.005 0.000 2.399 350 S HA -0.180 4.292 4.470 0.005 0.000 0.231 350 S C 1.663 176.256 174.600 -0.012 0.000 1.022 350 S CA 1.308 59.512 58.200 0.007 0.000 0.983 350 S CB -0.657 62.541 63.200 -0.002 0.000 0.803 350 S HN 0.877 nan 8.310 nan 0.000 0.480 351 T N -1.648 112.887 114.554 -0.032 0.000 2.995 351 T HA 0.101 4.454 4.350 0.005 0.000 0.269 351 T C 1.327 175.973 174.700 -0.091 0.000 1.091 351 T CA 0.466 62.532 62.100 -0.055 0.000 1.128 351 T CB -0.652 68.180 68.868 -0.059 0.000 0.891 351 T HN 0.315 nan 8.240 nan 0.000 0.492 352 F N 2.725 122.494 119.950 -0.301 0.000 2.325 352 F HA 0.060 4.586 4.527 -0.001 0.000 0.299 352 F C 2.270 177.642 175.800 -0.714 0.000 1.090 352 F CA 0.459 58.136 58.000 -0.537 0.000 1.392 352 F CB -0.367 38.262 39.000 -0.618 0.000 1.053 352 F HN 0.038 nan 8.300 nan 0.000 0.521 353 Q N 0.202 119.770 119.800 -0.386 0.000 2.368 353 Q HA -0.230 4.113 4.340 0.005 0.000 0.210 353 Q C 1.614 177.467 176.000 -0.245 0.000 0.982 353 Q CA 1.396 57.080 55.803 -0.198 0.000 0.884 353 Q CB -0.876 27.931 28.738 0.115 0.000 0.933 353 Q HN 0.610 nan 8.270 nan 0.000 0.460 354 Q N -0.887 118.718 119.800 -0.324 0.000 2.392 354 Q HA 0.202 4.544 4.340 0.005 0.000 0.203 354 Q C 1.545 177.371 176.000 -0.291 0.000 0.917 354 Q CA 0.211 55.891 55.803 -0.205 0.000 0.939 354 Q CB 0.290 28.951 28.738 -0.128 0.000 1.063 354 Q HN 0.377 nan 8.270 nan 0.000 0.516 355 M N -1.016 118.194 119.600 -0.650 0.000 2.414 355 M HA 0.116 4.599 4.480 0.005 0.000 0.251 355 M C -0.255 175.716 176.300 -0.547 0.000 1.116 355 M CA -0.036 54.892 55.300 -0.618 0.000 1.056 355 M CB 0.396 32.543 32.600 -0.755 0.000 1.388 355 M HN 0.113 nan 8.290 nan 0.000 0.487 356 W N 1.834 122.837 121.300 -0.495 0.000 2.160 356 W HA 0.143 4.800 4.660 -0.005 0.000 0.352 356 W C -0.067 176.454 176.519 0.004 0.000 1.288 356 W CA -0.566 56.655 57.345 -0.207 0.000 1.279 356 W CB 0.193 29.555 29.460 -0.162 0.000 1.181 356 W HN -0.033 nan 8.180 nan 0.000 0.593 357 I N 2.513 123.333 120.570 0.417 0.000 2.321 357 I HA 0.148 4.321 4.170 0.005 0.000 0.291 357 I C 0.761 177.107 176.117 0.381 0.000 0.998 357 I CA -0.617 60.892 61.300 0.348 0.000 1.227 357 I CB 0.629 38.865 38.000 0.394 0.000 1.368 357 I HN 0.348 nan 8.210 nan 0.000 0.466 358 T N 2.049 116.730 114.554 0.213 0.000 2.849 358 T HA 0.197 4.550 4.350 0.005 0.000 0.284 358 T C 1.141 175.786 174.700 -0.092 0.000 1.004 358 T CA -0.718 61.453 62.100 0.118 0.000 1.021 358 T CB 1.468 70.365 68.868 0.048 0.000 1.013 358 T HN 0.474 nan 8.240 nan 0.000 0.527 359 K N 0.097 120.381 120.400 -0.194 0.000 2.063 359 K HA -0.177 4.146 4.320 0.005 0.000 0.208 359 K C 2.204 178.614 176.600 -0.316 0.000 1.048 359 K CA 1.646 57.603 56.287 -0.550 0.000 0.928 359 K CB -0.416 31.963 32.500 -0.202 0.000 0.713 359 K HN 0.833 nan 8.250 nan 0.000 0.442 360 Q N 0.441 120.154 119.800 -0.145 0.000 2.079 360 Q HA -0.145 4.198 4.340 0.005 0.000 0.200 360 Q C 1.723 177.675 176.000 -0.079 0.000 0.974 360 Q CA 1.343 57.093 55.803 -0.088 0.000 0.840 360 Q CB 0.113 28.820 28.738 -0.051 0.000 0.898 360 Q HN 0.361 nan 8.270 nan 0.000 0.430 361 E N -0.488 119.677 120.200 -0.059 0.000 2.085 361 E HA -0.242 4.110 4.350 0.005 0.000 0.194 361 E C 1.730 178.304 176.600 -0.043 0.000 0.994 361 E CA 1.424 57.808 56.400 -0.028 0.000 0.801 361 E CB -0.259 29.456 29.700 0.025 0.000 0.743 361 E HN 0.411 nan 8.360 nan 0.000 0.453 362 Y N 2.236 122.388 120.300 -0.246 0.000 2.114 362 Y HA -0.252 4.301 4.550 0.005 0.000 0.284 362 Y C 1.761 177.548 175.900 -0.189 0.000 1.143 362 Y CA 1.956 59.893 58.100 -0.271 0.000 1.135 362 Y CB -0.175 37.874 38.460 -0.685 0.000 0.980 362 Y HN -0.052 nan 8.280 nan 0.000 0.499 363 D N 0.176 120.450 120.400 -0.210 0.000 2.190 363 D HA -0.178 4.465 4.640 0.005 0.000 0.200 363 D C 1.941 178.114 176.300 -0.211 0.000 0.992 363 D CA 1.834 55.702 54.000 -0.219 0.000 0.854 363 D CB -0.170 40.576 40.800 -0.090 0.000 0.936 363 D HN 0.620 nan 8.370 nan 0.000 0.462 364 E N -0.241 119.864 120.200 -0.158 0.000 2.060 364 E HA 0.081 4.433 4.350 0.005 0.000 0.189 364 E C 1.788 178.313 176.600 -0.126 0.000 0.974 364 E CA 0.861 57.192 56.400 -0.115 0.000 0.808 364 E CB 0.132 29.788 29.700 -0.073 0.000 0.768 364 E HN 0.183 nan 8.360 nan 0.000 0.453 365 A N 0.398 123.135 122.820 -0.137 0.000 2.197 365 A HA 0.454 4.777 4.320 0.005 0.000 0.210 365 A C 0.978 178.475 177.584 -0.144 0.000 1.180 365 A CA 0.722 52.696 52.037 -0.105 0.000 0.846 365 A CB 0.296 19.267 19.000 -0.047 0.000 0.884 365 A HN 0.294 nan 8.150 nan 0.000 0.487 366 G N -0.804 107.821 108.800 -0.290 0.000 2.728 366 G HA2 -0.114 3.849 3.960 0.005 0.000 0.294 366 G HA3 -0.114 3.849 3.960 0.005 0.000 0.294 366 G C -1.760 173.028 174.900 -0.187 0.000 1.342 366 G CA -0.249 44.633 45.100 -0.363 0.000 0.866 366 G HN 0.021 nan 8.290 nan 0.000 0.534 367 P HA -0.046 nan 4.420 nan 0.000 0.218 367 P C 2.167 179.560 177.300 0.154 0.000 1.148 367 P CA 2.422 65.655 63.100 0.222 0.000 0.822 367 P CB -0.157 31.646 31.700 0.171 0.000 0.784 368 S N -0.643 115.100 115.700 0.073 0.000 2.469 368 S HA -0.122 4.351 4.470 0.005 0.000 0.238 368 S C 0.988 175.631 174.600 0.071 0.000 0.998 368 S CA -0.003 58.233 58.200 0.060 0.000 0.957 368 S CB -1.405 61.812 63.200 0.028 0.000 0.764 368 S HN 0.159 nan 8.310 nan 0.000 0.514 369 I N 3.154 123.778 120.570 0.090 0.000 2.741 369 I HA 0.129 4.302 4.170 0.005 0.000 0.288 369 I C -0.103 176.079 176.117 0.108 0.000 1.192 369 I CA -0.250 61.106 61.300 0.094 0.000 1.426 369 I CB 0.455 38.519 38.000 0.106 0.000 1.367 369 I HN 0.202 nan 8.210 nan 0.000 0.563 370 V N 0.000 119.965 119.914 0.085 0.000 2.409 370 V HA 0.000 4.123 4.120 0.005 0.000 0.244 370 V CA 0.000 62.352 62.300 0.087 0.000 1.235 370 V CB 0.000 31.859 31.823 0.059 0.000 1.184 370 V HN 0.000 nan 8.190 nan 0.000 0.556