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 2qvi_1_A DATA FIRST_RESID 1 DATA SEQUENCE DWVIPPINLP ENSRGPFPQE LVRIRSDRDK NLSLRYSVTG PGADQPPTGI DATA SEQUENCE FIINPISGQL SVTKPLDREL IARFHLRAHA VDINGNQVEN PIDIVINVID DATA SEQUENCE MNDNRPEFLH QVWNGSVPEG SKPGTYVMTV TAIDADDPNA LNGMLRYRIL DATA SEQUENCE SQAPSTPSPN MFTINNETGD IITVAAGLDR EKVQQYTLII QATDMEGNPT DATA SEQUENCE YGLSNTATAV ITVTD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.228 176.300 -0.121 0.000 2.045 1 D CA 0.000 53.940 54.000 -0.100 0.000 0.868 1 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 2 W N 1.376 122.676 121.300 0.000 0.000 2.193 2 W HA 0.395 5.057 4.660 0.002 0.000 0.338 2 W C 0.002 176.520 176.519 -0.001 0.000 1.310 2 W CA -0.164 57.181 57.345 -0.000 0.000 1.243 2 W CB 0.639 30.099 29.460 -0.001 0.000 1.165 2 W HN 0.036 nan 8.180 nan 0.000 0.566 3 V N 6.208 126.308 119.914 0.310 0.000 2.483 3 V HA 0.215 4.336 4.120 0.002 0.000 0.295 3 V C 0.454 176.638 176.094 0.150 0.000 1.035 3 V CA -1.271 61.131 62.300 0.171 0.000 0.896 3 V CB 1.088 32.975 31.823 0.108 0.000 0.986 3 V HN 0.216 nan 8.190 nan 0.000 0.447 4 I N 5.460 126.085 120.570 0.092 0.000 2.668 4 I HA 0.112 4.284 4.170 0.002 0.000 0.285 4 I C -1.979 174.165 176.117 0.045 0.000 1.168 4 I CA -1.351 59.983 61.300 0.056 0.000 1.424 4 I CB 0.443 38.463 38.000 0.034 0.000 1.377 4 I HN 0.449 nan 8.210 nan 0.000 0.560 5 P HA 0.137 nan 4.420 nan 0.000 0.262 5 P C -2.342 174.968 177.300 0.016 0.000 1.199 5 P CA -0.654 62.460 63.100 0.024 0.000 0.763 5 P CB -0.114 31.590 31.700 0.008 0.000 0.790 6 P HA 0.100 nan 4.420 nan 0.000 0.268 6 P C -0.281 177.027 177.300 0.013 0.000 1.204 6 P CA 0.285 63.388 63.100 0.005 0.000 0.768 6 P CB 0.378 32.077 31.700 -0.002 0.000 0.842 7 I N 3.172 123.755 120.570 0.022 0.000 2.342 7 I HA 0.214 4.385 4.170 0.002 0.000 0.291 7 I C 0.370 176.509 176.117 0.037 0.000 1.010 7 I CA -0.404 60.916 61.300 0.034 0.000 1.308 7 I CB 0.595 38.632 38.000 0.062 0.000 1.400 7 I HN 0.223 nan 8.210 nan 0.000 0.488 8 N N 7.601 126.319 118.700 0.030 0.000 2.424 8 N HA 0.567 5.308 4.740 0.002 0.000 0.271 8 N C -1.073 174.459 175.510 0.037 0.000 0.985 8 N CA -0.522 52.548 53.050 0.033 0.000 0.921 8 N CB 2.369 40.870 38.487 0.023 0.000 1.149 8 N HN 0.309 nan 8.380 nan 0.000 0.492 9 L N 3.467 124.720 121.223 0.051 0.000 2.385 9 L HA 0.551 4.892 4.340 0.002 0.000 0.273 9 L C -2.238 174.665 176.870 0.056 0.000 0.990 9 L CA -1.648 53.223 54.840 0.052 0.000 0.821 9 L CB 2.326 44.426 42.059 0.068 0.000 1.279 9 L HN 0.335 nan 8.230 nan 0.000 0.412 10 P HA 0.221 nan 4.420 nan 0.000 0.282 10 P C -0.776 176.561 177.300 0.062 0.000 1.249 10 P CA -0.648 62.481 63.100 0.048 0.000 0.806 10 P CB 1.079 32.800 31.700 0.034 0.000 0.984 11 E N 1.805 122.044 120.200 0.064 0.000 2.435 11 E HA -0.020 4.331 4.350 0.002 0.000 0.254 11 E C -0.175 176.467 176.600 0.071 0.000 1.289 11 E CA -0.547 55.896 56.400 0.071 0.000 0.983 11 E CB -0.471 29.269 29.700 0.066 0.000 1.010 11 E HN 0.441 nan 8.360 nan 0.000 0.509 12 N N -0.174 118.571 118.700 0.076 0.000 2.721 12 N HA -0.223 4.518 4.740 0.002 0.000 0.249 12 N C -0.545 175.026 175.510 0.102 0.000 1.072 12 N CA 0.310 53.409 53.050 0.081 0.000 0.710 12 N CB -1.250 37.273 38.487 0.059 0.000 0.993 12 N HN 0.643 nan 8.380 nan 0.000 0.547 13 S N -0.915 114.872 115.700 0.146 0.000 2.572 13 S HA 0.381 4.852 4.470 0.002 0.000 0.267 13 S C 1.284 175.980 174.600 0.160 0.000 1.361 13 S CA 0.344 58.632 58.200 0.145 0.000 1.009 13 S CB 1.454 64.782 63.200 0.215 0.000 0.888 13 S HN 0.547 nan 8.310 nan 0.000 0.553 14 R N 0.548 121.060 120.500 0.020 0.000 2.507 14 R HA 0.583 4.924 4.340 0.002 0.000 0.298 14 R C 1.436 177.614 176.300 -0.203 0.000 0.999 14 R CA 0.469 56.558 56.100 -0.018 0.000 1.082 14 R CB -1.331 28.950 30.300 -0.033 0.000 1.246 14 R HN 2.156 nan 8.270 nan 0.000 0.553 15 G N 1.188 109.602 108.800 -0.645 0.000 2.692 15 G HA2 -0.219 3.742 3.960 0.002 0.000 0.248 15 G HA3 -0.219 3.742 3.960 0.002 0.000 0.248 15 G C -1.966 172.564 174.900 -0.617 0.000 1.340 15 G CA -0.079 44.195 45.100 -1.376 0.000 0.896 15 G HN 0.630 nan 8.290 nan 0.000 0.570 16 P HA 0.559 nan 4.420 nan 0.000 0.272 16 P C -0.790 176.126 177.300 -0.641 0.000 1.230 16 P CA 0.031 62.863 63.100 -0.446 0.000 0.788 16 P CB 0.410 31.993 31.700 -0.196 0.000 0.949 17 F N 0.283 120.207 119.950 -0.043 0.000 2.492 17 F HA 0.467 4.995 4.527 0.002 0.000 0.327 17 F C -1.635 174.133 175.800 -0.052 0.000 1.079 17 F CA -2.198 55.767 58.000 -0.058 0.000 0.967 17 F CB -0.129 38.836 39.000 -0.058 0.000 1.169 17 F HN 0.145 nan 8.300 nan 0.000 0.472 18 P HA 0.217 nan 4.420 nan 0.000 0.280 18 P C -0.937 176.369 177.300 0.010 0.000 1.244 18 P CA -0.576 62.590 63.100 0.110 0.000 0.784 18 P CB 0.659 32.371 31.700 0.021 0.000 0.913 19 Q N 1.609 121.418 119.800 0.016 0.000 2.354 19 Q HA 0.133 4.474 4.340 0.002 0.000 0.244 19 Q C 0.141 176.090 176.000 -0.085 0.000 0.969 19 Q CA -0.321 55.433 55.803 -0.082 0.000 0.885 19 Q CB 0.752 29.447 28.738 -0.072 0.000 1.241 19 Q HN 0.511 nan 8.270 nan 0.000 0.461 20 E N 2.222 122.372 120.200 -0.083 0.000 2.214 20 E HA 0.522 4.873 4.350 0.002 0.000 0.274 20 E C -0.622 175.937 176.600 -0.067 0.000 0.977 20 E CA -0.476 55.881 56.400 -0.072 0.000 0.827 20 E CB 1.066 30.731 29.700 -0.057 0.000 1.130 20 E HN 0.543 nan 8.360 nan 0.000 0.394 21 L N 0.669 121.855 121.223 -0.062 0.000 3.119 21 L HA 0.520 4.862 4.340 0.002 0.000 0.223 21 L C -0.002 176.846 176.870 -0.035 0.000 1.878 21 L CA -1.295 53.518 54.840 -0.045 0.000 2.294 21 L CB -0.326 41.708 42.059 -0.042 0.000 2.194 21 L HN 0.345 nan 8.230 nan 0.000 0.610 22 V N 0.889 120.787 119.914 -0.026 0.000 3.051 22 V HA 0.221 4.342 4.120 0.002 0.000 0.306 22 V C 0.191 176.261 176.094 -0.040 0.000 1.083 22 V CA 0.000 62.285 62.300 -0.026 0.000 1.104 22 V CB 1.088 32.904 31.823 -0.010 0.000 1.027 22 V HN 0.589 nan 8.190 nan 0.000 0.483 23 R N 3.474 123.943 120.500 -0.052 0.000 2.494 23 R HA 0.362 4.703 4.340 0.002 0.000 0.284 23 R C -0.906 175.326 176.300 -0.114 0.000 1.525 23 R CA -0.701 55.353 56.100 -0.076 0.000 1.460 23 R CB 0.594 30.858 30.300 -0.059 0.000 1.134 23 R HN 0.611 nan 8.270 nan 0.000 0.592 24 I N 4.449 124.934 120.570 -0.142 0.000 2.517 24 I HA 0.154 4.326 4.170 0.002 0.000 0.285 24 I C -0.455 175.450 176.117 -0.352 0.000 1.106 24 I CA 0.231 61.427 61.300 -0.173 0.000 1.402 24 I CB 0.179 38.106 38.000 -0.122 0.000 1.399 24 I HN 0.602 nan 8.210 nan 0.000 0.535 25 R N 3.905 124.247 120.500 -0.264 0.000 2.668 25 R HA 0.618 4.960 4.340 0.002 0.000 0.272 25 R C -1.088 175.180 176.300 -0.054 0.000 1.019 25 R CA -0.839 55.084 56.100 -0.295 0.000 0.894 25 R CB 1.065 31.267 30.300 -0.164 0.000 1.228 25 R HN 0.498 nan 8.270 nan 0.000 0.460 26 S N 0.287 116.047 115.700 0.099 0.000 2.499 26 S HA 0.051 4.522 4.470 0.002 0.000 0.279 26 S C 0.321 174.982 174.600 0.102 0.000 1.219 26 S CA -0.507 57.766 58.200 0.122 0.000 1.062 26 S CB 0.831 64.143 63.200 0.186 0.000 0.978 26 S HN 0.747 nan 8.310 nan 0.000 0.489 27 D N 3.982 124.419 120.400 0.063 0.000 2.390 27 D HA -0.026 4.615 4.640 0.002 0.000 0.235 27 D C 1.421 177.751 176.300 0.051 0.000 1.040 27 D CA 0.323 54.352 54.000 0.049 0.000 0.923 27 D CB 0.089 40.908 40.800 0.031 0.000 0.886 27 D HN 0.302 nan 8.370 nan 0.000 0.532 28 R N 1.051 121.589 120.500 0.063 0.000 2.115 28 R HA -0.068 4.274 4.340 0.002 0.000 0.226 28 R C 0.854 177.180 176.300 0.043 0.000 1.100 28 R CA 1.164 57.294 56.100 0.050 0.000 0.980 28 R CB -0.858 29.474 30.300 0.052 0.000 0.875 28 R HN 0.515 nan 8.270 nan 0.000 0.445 29 D N 0.721 121.155 120.400 0.057 0.000 2.408 29 D HA -0.140 4.501 4.640 0.002 0.000 0.248 29 D C 0.712 177.032 176.300 0.033 0.000 1.122 29 D CA 0.468 54.495 54.000 0.045 0.000 0.964 29 D CB -0.309 40.532 40.800 0.070 0.000 0.884 29 D HN 0.149 nan 8.370 nan 0.000 0.524 30 K N -0.025 120.393 120.400 0.029 0.000 2.487 30 K HA 0.015 4.336 4.320 0.002 0.000 0.192 30 K C 0.911 177.520 176.600 0.016 0.000 1.027 30 K CA 0.374 56.674 56.287 0.022 0.000 1.054 30 K CB 0.138 32.650 32.500 0.021 0.000 0.824 30 K HN 0.382 nan 8.250 nan 0.000 0.510 31 N N -1.744 116.964 118.700 0.015 0.000 2.259 31 N HA -0.048 4.693 4.740 0.002 0.000 0.321 31 N C 0.360 175.874 175.510 0.007 0.000 0.912 31 N CA -0.189 52.866 53.050 0.010 0.000 0.627 31 N CB 0.305 38.797 38.487 0.010 0.000 2.191 31 N HN -0.085 nan 8.380 nan 0.000 0.910 32 L N 1.362 122.590 121.223 0.009 0.000 2.505 32 L HA 0.389 4.730 4.340 0.002 0.000 0.226 32 L C 0.449 177.316 176.870 -0.006 0.000 1.211 32 L CA -0.125 54.716 54.840 0.002 0.000 0.828 32 L CB 0.882 42.944 42.059 0.005 0.000 1.331 32 L HN 0.181 nan 8.230 nan 0.000 0.513 33 S N 0.663 116.350 115.700 -0.022 0.000 2.279 33 S HA 0.462 4.934 4.470 0.002 0.000 0.176 33 S C -0.443 174.110 174.600 -0.079 0.000 1.554 33 S CA -0.678 57.499 58.200 -0.039 0.000 1.242 33 S CB -0.167 63.014 63.200 -0.033 0.000 1.163 33 S HN 0.356 nan 8.310 nan 0.000 0.449 34 L N 2.789 123.944 121.223 -0.114 0.000 2.475 34 L HA 0.619 4.960 4.340 0.002 0.000 0.250 34 L C 0.528 177.150 176.870 -0.414 0.000 1.224 34 L CA -0.710 53.986 54.840 -0.240 0.000 0.821 34 L CB 0.279 42.181 42.059 -0.263 0.000 1.141 34 L HN 0.383 nan 8.230 nan 0.000 0.494 35 R N 0.033 120.183 120.500 -0.584 0.000 2.536 35 R HA 0.407 4.748 4.340 0.002 0.000 0.269 35 R C -1.567 174.405 176.300 -0.546 0.000 1.113 35 R CA -0.828 54.937 56.100 -0.559 0.000 0.948 35 R CB 1.584 31.744 30.300 -0.232 0.000 1.237 35 R HN 0.356 nan 8.270 nan 0.000 0.441 36 Y N -0.062 120.256 120.300 0.029 0.000 2.654 36 Y HA 0.758 5.310 4.550 0.002 0.000 0.327 36 Y C 0.749 176.663 175.900 0.024 0.000 1.122 36 Y CA -0.730 57.395 58.100 0.042 0.000 1.227 36 Y CB 1.629 40.119 38.460 0.050 0.000 1.370 36 Y HN 0.700 nan 8.280 nan 0.000 0.528 37 S N -0.977 114.856 115.700 0.221 0.000 2.597 37 S HA 0.648 5.119 4.470 0.002 0.000 0.274 37 S C -1.444 173.211 174.600 0.091 0.000 1.132 37 S CA -0.854 57.398 58.200 0.087 0.000 0.835 37 S CB 0.544 63.726 63.200 -0.029 0.000 1.092 37 S HN 1.063 nan 8.310 nan 0.000 0.457 38 V N -1.103 118.852 119.914 0.067 0.000 3.103 38 V HA 1.032 5.154 4.120 0.002 0.000 0.318 38 V C -0.070 176.062 176.094 0.064 0.000 1.114 38 V CA -0.162 62.210 62.300 0.119 0.000 1.020 38 V CB 1.107 33.019 31.823 0.148 0.000 1.085 38 V HN 1.619 nan 8.190 nan 0.000 0.446 39 T N -2.460 112.181 114.554 0.144 0.000 2.816 39 T HA 0.858 5.209 4.350 0.002 0.000 0.299 39 T C 0.199 174.974 174.700 0.124 0.000 1.230 39 T CA -0.189 61.989 62.100 0.129 0.000 1.007 39 T CB 0.938 69.948 68.868 0.237 0.000 1.289 39 T HN 2.782 nan 8.240 nan 0.000 0.508 40 G N 1.598 110.455 108.800 0.094 0.000 2.755 40 G HA2 0.063 4.024 3.960 0.002 0.000 0.686 40 G HA3 0.063 4.024 3.960 0.002 0.000 0.686 40 G C -2.804 172.140 174.900 0.073 0.000 1.427 40 G CA -0.600 44.544 45.100 0.073 0.000 0.873 40 G HN 0.855 nan 8.290 nan 0.000 0.580 41 P HA 0.110 nan 4.420 nan 0.000 0.261 41 P C 1.296 178.703 177.300 0.179 0.000 1.140 41 P CA 2.241 65.365 63.100 0.040 0.000 0.757 41 P CB -0.069 31.570 31.700 -0.101 0.000 0.735 42 G N 1.888 110.817 108.800 0.215 0.000 2.213 42 G HA2 -0.191 3.770 3.960 0.002 0.000 0.236 42 G HA3 -0.191 3.770 3.960 0.002 0.000 0.236 42 G C 0.527 175.559 174.900 0.222 0.000 0.991 42 G CA 0.600 45.878 45.100 0.297 0.000 0.629 42 G HN 0.840 nan 8.290 nan 0.000 0.517 43 A N 0.648 123.565 122.820 0.162 0.000 2.538 43 A HA 0.583 4.904 4.320 0.002 0.000 0.214 43 A C 1.313 178.951 177.584 0.090 0.000 2.355 43 A CA 1.268 53.387 52.037 0.137 0.000 1.493 43 A CB -0.197 18.879 19.000 0.127 0.000 1.143 43 A HN 0.704 nan 8.150 nan 0.000 0.452 44 D N 0.299 120.740 120.400 0.068 0.000 2.561 44 D HA 0.311 4.952 4.640 0.002 0.000 0.232 44 D C -0.006 176.318 176.300 0.041 0.000 1.198 44 D CA 0.159 54.184 54.000 0.043 0.000 0.826 44 D CB 0.111 40.925 40.800 0.022 0.000 0.992 44 D HN 0.396 nan 8.370 nan 0.000 0.490 45 Q N -0.559 119.272 119.800 0.052 0.000 2.633 45 Q HA 0.329 4.670 4.340 0.002 0.000 0.289 45 Q C -2.904 173.124 176.000 0.047 0.000 0.940 45 Q CA -2.013 53.814 55.803 0.039 0.000 0.785 45 Q CB 2.403 31.159 28.738 0.030 0.000 1.467 45 Q HN -0.146 nan 8.270 nan 0.000 0.401 46 P HA -0.114 nan 4.420 nan 0.000 0.257 46 P C -2.069 175.258 177.300 0.046 0.000 1.153 46 P CA -0.188 62.930 63.100 0.029 0.000 0.762 46 P CB 0.059 31.762 31.700 0.006 0.000 0.743 47 P HA -0.097 nan 4.420 nan 0.000 0.251 47 P C -0.069 177.277 177.300 0.077 0.000 1.251 47 P CA 0.544 63.696 63.100 0.085 0.000 0.763 47 P CB -0.332 31.441 31.700 0.122 0.000 1.067 48 T N 0.478 115.079 114.554 0.079 0.000 0.766 48 T HA -0.136 4.215 4.350 0.002 0.000 0.748 48 T C 0.874 175.615 174.700 0.068 0.000 0.989 48 T CA 1.359 63.499 62.100 0.067 0.000 3.951 48 T CB -1.806 67.088 68.868 0.042 0.000 2.231 48 T HN 0.702 nan 8.240 nan 0.000 0.384 49 G N 4.155 113.006 108.800 0.084 0.000 2.142 49 G HA2 -0.183 3.778 3.960 0.002 0.000 0.225 49 G HA3 -0.183 3.778 3.960 0.002 0.000 0.225 49 G C 0.673 175.616 174.900 0.072 0.000 1.015 49 G CA 0.176 45.318 45.100 0.070 0.000 0.716 49 G HN 0.809 nan 8.290 nan 0.000 0.508 50 I N -0.968 119.683 120.570 0.135 0.000 3.081 50 I HA 0.335 4.507 4.170 0.002 0.000 0.274 50 I C 0.785 176.995 176.117 0.155 0.000 1.178 50 I CA 0.551 61.930 61.300 0.132 0.000 1.460 50 I CB -0.255 37.871 38.000 0.209 0.000 1.137 50 I HN 0.217 nan 8.210 nan 0.000 0.443 51 F N 2.509 122.433 119.950 -0.044 0.000 2.375 51 F HA 0.393 4.921 4.527 0.002 0.000 0.361 51 F C 0.200 175.996 175.800 -0.006 0.000 1.117 51 F CA -1.187 56.786 58.000 -0.045 0.000 1.037 51 F CB 1.219 40.185 39.000 -0.056 0.000 1.192 51 F HN -0.167 nan 8.300 nan 0.000 0.452 52 I N 2.831 123.419 120.570 0.029 0.000 2.707 52 I HA 0.681 4.852 4.170 0.002 0.000 0.309 52 I C -1.100 175.038 176.117 0.036 0.000 1.001 52 I CA -1.121 60.202 61.300 0.038 0.000 1.129 52 I CB 1.999 40.002 38.000 0.005 0.000 1.308 52 I HN 0.547 nan 8.210 nan 0.000 0.466 53 I N 3.588 124.192 120.570 0.057 0.000 2.531 53 I HA 0.334 4.506 4.170 0.002 0.000 0.283 53 I C -0.507 175.659 176.117 0.081 0.000 1.083 53 I CA -0.430 60.909 61.300 0.064 0.000 1.071 53 I CB 0.902 38.956 38.000 0.091 0.000 1.210 53 I HN 0.925 nan 8.210 nan 0.000 0.450 54 N N 8.977 127.717 118.700 0.067 0.000 2.291 54 N HA -0.036 4.705 4.740 0.002 0.000 0.281 54 N C -1.647 173.951 175.510 0.145 0.000 1.388 54 N CA -0.704 52.394 53.050 0.080 0.000 0.920 54 N CB 0.736 39.260 38.487 0.062 0.000 1.276 54 N HN 0.392 nan 8.380 nan 0.000 0.493 55 P HA -0.242 nan 4.420 nan 0.000 0.222 55 P C 0.279 177.636 177.300 0.096 0.000 1.157 55 P CA 1.155 64.312 63.100 0.095 0.000 0.905 55 P CB 0.178 31.895 31.700 0.028 0.000 0.792 56 I N -2.517 118.107 120.570 0.090 0.000 2.676 56 I HA 0.349 4.520 4.170 0.002 0.000 0.309 56 I C 1.125 177.373 176.117 0.218 0.000 0.990 56 I CA 0.283 61.633 61.300 0.084 0.000 1.168 56 I CB 0.948 38.962 38.000 0.024 0.000 1.343 56 I HN 0.178 nan 8.210 nan 0.000 0.482 57 S N 4.181 120.059 115.700 0.296 0.000 4.148 57 S HA -0.121 4.350 4.470 0.002 0.000 0.257 57 S C 1.194 175.923 174.600 0.216 0.000 1.860 57 S CA 0.869 59.205 58.200 0.227 0.000 4.239 57 S CB -2.297 60.967 63.200 0.106 0.000 0.215 57 S HN 2.587 nan 8.310 nan 0.000 0.454 58 G N 1.062 109.923 108.800 0.103 0.000 2.370 58 G HA2 0.114 4.076 3.960 0.002 0.000 0.174 58 G HA3 0.114 4.076 3.960 0.002 0.000 0.174 58 G C -0.226 174.620 174.900 -0.090 0.000 1.002 58 G CA 1.059 46.064 45.100 -0.159 0.000 0.730 58 G HN 1.370 nan 8.290 nan 0.000 0.497 59 Q N 0.648 120.433 119.800 -0.025 0.000 2.283 59 Q HA 0.415 4.757 4.340 0.002 0.000 0.301 59 Q C -0.090 175.894 176.000 -0.028 0.000 1.063 59 Q CA 0.113 55.899 55.803 -0.029 0.000 0.952 59 Q CB 0.618 29.347 28.738 -0.016 0.000 1.166 59 Q HN 0.652 nan 8.270 nan 0.000 0.381 60 L N 3.719 124.920 121.223 -0.037 0.000 2.280 60 L HA 0.594 4.935 4.340 0.002 0.000 0.287 60 L C -1.172 175.646 176.870 -0.086 0.000 1.023 60 L CA 0.367 55.193 54.840 -0.025 0.000 0.819 60 L CB 1.511 43.578 42.059 0.012 0.000 1.212 60 L HN 0.674 nan 8.230 nan 0.000 0.420 61 S N 3.212 118.827 115.700 -0.141 0.000 2.599 61 S HA 0.762 5.234 4.470 0.002 0.000 0.287 61 S C -0.934 173.364 174.600 -0.504 0.000 1.105 61 S CA -0.593 57.457 58.200 -0.250 0.000 0.899 61 S CB 2.112 65.232 63.200 -0.134 0.000 1.100 61 S HN 0.676 nan 8.310 nan 0.000 0.482 62 V N 0.384 119.948 119.914 -0.583 0.000 2.435 62 V HA 0.695 4.816 4.120 0.002 0.000 0.290 62 V C 0.859 176.803 176.094 -0.249 0.000 1.030 62 V CA -0.055 61.793 62.300 -0.754 0.000 0.881 62 V CB 0.985 32.289 31.823 -0.864 0.000 0.983 62 V HN 1.064 nan 8.190 nan 0.000 0.445 63 T N 2.080 116.493 114.554 -0.236 0.000 3.107 63 T HA 0.366 4.718 4.350 0.002 0.000 0.249 63 T C 0.481 174.849 174.700 -0.554 0.000 1.096 63 T CA 0.386 62.373 62.100 -0.188 0.000 1.012 63 T CB -0.312 68.482 68.868 -0.123 0.000 0.977 63 T HN 0.826 nan 8.240 nan 0.000 0.527 64 K N 0.454 120.388 120.400 -0.776 0.000 2.548 64 K HA 0.501 4.823 4.320 0.002 0.000 0.282 64 K C -3.335 172.754 176.600 -0.852 0.000 1.006 64 K CA -2.418 53.162 56.287 -1.178 0.000 0.892 64 K CB 1.404 33.601 32.500 -0.505 0.000 1.499 64 K HN -0.175 nan 8.250 nan 0.000 0.433 65 P HA 0.150 nan 4.420 nan 0.000 0.271 65 P C -0.710 176.571 177.300 -0.032 0.000 1.216 65 P CA -0.025 63.053 63.100 -0.037 0.000 0.771 65 P CB 0.500 32.232 31.700 0.052 0.000 0.864 66 L N 2.067 123.316 121.223 0.043 0.000 2.347 66 L HA 0.654 4.995 4.340 0.002 0.000 0.268 66 L C 0.042 176.958 176.870 0.075 0.000 1.019 66 L CA -0.576 54.302 54.840 0.063 0.000 0.806 66 L CB 1.203 43.314 42.059 0.088 0.000 1.339 66 L HN 0.315 nan 8.230 nan 0.000 0.463 67 D N -1.126 119.332 120.400 0.096 0.000 2.891 67 D HA 0.191 4.832 4.640 0.002 0.000 0.224 67 D C 0.323 176.679 176.300 0.094 0.000 1.321 67 D CA -0.537 53.511 54.000 0.080 0.000 0.929 67 D CB 1.547 42.383 40.800 0.061 0.000 1.551 67 D HN 0.384 nan 8.370 nan 0.000 0.574 68 R N 1.999 122.547 120.500 0.080 0.000 2.120 68 R HA -0.102 4.239 4.340 0.002 0.000 0.234 68 R C 0.500 176.831 176.300 0.052 0.000 1.123 68 R CA 1.206 57.351 56.100 0.075 0.000 0.975 68 R CB 0.274 30.609 30.300 0.058 0.000 0.866 68 R HN 0.400 nan 8.270 nan 0.000 0.446 69 E N -0.063 120.162 120.200 0.042 0.000 2.515 69 E HA -0.102 4.249 4.350 0.002 0.000 0.201 69 E C 0.827 177.440 176.600 0.022 0.000 1.071 69 E CA 0.425 56.841 56.400 0.027 0.000 0.880 69 E CB 0.188 29.902 29.700 0.023 0.000 0.828 69 E HN 0.239 nan 8.360 nan 0.000 0.540 70 L N -1.176 120.065 121.223 0.031 0.000 2.586 70 L HA 0.360 4.701 4.340 0.002 0.000 0.204 70 L C -0.102 176.763 176.870 -0.008 0.000 1.053 70 L CA 0.485 55.336 54.840 0.017 0.000 0.856 70 L CB 0.827 42.907 42.059 0.035 0.000 1.192 70 L HN -0.079 nan 8.230 nan 0.000 0.484 71 I N -1.281 119.294 120.570 0.009 0.000 2.586 71 I HA 0.313 4.484 4.170 0.002 0.000 0.288 71 I C 0.313 176.446 176.117 0.027 0.000 1.147 71 I CA -0.239 61.019 61.300 -0.071 0.000 1.047 71 I CB 2.077 39.913 38.000 -0.273 0.000 1.244 71 I HN -0.045 nan 8.210 nan 0.000 0.429 72 A N 6.294 129.116 122.820 0.004 0.000 1.911 72 A HA 0.161 4.482 4.320 0.002 0.000 0.212 72 A C 0.978 178.624 177.584 0.103 0.000 1.189 72 A CA 0.778 52.851 52.037 0.061 0.000 0.639 72 A CB 0.249 19.270 19.000 0.035 0.000 0.839 72 A HN 0.759 nan 8.150 nan 0.000 0.449 73 R N -1.669 118.859 120.500 0.045 0.000 2.750 73 R HA 0.615 4.956 4.340 0.002 0.000 0.281 73 R C -2.081 174.217 176.300 -0.003 0.000 0.972 73 R CA -0.538 55.608 56.100 0.077 0.000 0.912 73 R CB 0.925 31.242 30.300 0.028 0.000 1.187 73 R HN 0.031 nan 8.270 nan 0.000 0.464 74 F N 1.449 121.306 119.950 -0.156 0.000 2.444 74 F HA 0.332 4.860 4.527 0.002 0.000 0.342 74 F C -0.093 175.568 175.800 -0.231 0.000 1.121 74 F CA -0.766 57.119 58.000 -0.192 0.000 0.997 74 F CB 1.814 40.579 39.000 -0.392 0.000 1.130 74 F HN 0.643 nan 8.300 nan 0.000 0.454 75 H N 4.084 123.142 119.070 -0.020 0.000 2.432 75 H HA 0.383 4.940 4.556 0.002 0.000 0.226 75 H C 0.044 175.376 175.328 0.006 0.000 1.634 75 H CA -0.151 55.892 56.048 -0.009 0.000 1.253 75 H CB 0.021 29.764 29.762 -0.033 0.000 1.584 75 H HN 0.414 nan 8.280 nan 0.000 0.545 76 L N 0.540 121.802 121.223 0.065 0.000 2.470 76 L HA 0.391 4.732 4.340 0.002 0.000 0.243 76 L C 0.601 177.525 176.870 0.090 0.000 1.227 76 L CA -0.308 54.577 54.840 0.075 0.000 0.824 76 L CB 0.544 42.627 42.059 0.040 0.000 1.175 76 L HN 0.378 nan 8.230 nan 0.000 0.503 77 R N 0.167 120.741 120.500 0.123 0.000 2.508 77 R HA 0.557 4.898 4.340 0.002 0.000 0.283 77 R C -1.533 174.888 176.300 0.202 0.000 1.120 77 R CA -0.445 55.719 56.100 0.107 0.000 0.958 77 R CB 1.737 32.079 30.300 0.070 0.000 1.215 77 R HN 0.734 nan 8.270 nan 0.000 0.427 78 A N 3.872 126.776 122.820 0.140 0.000 2.293 78 A HA 0.600 4.922 4.320 0.002 0.000 0.302 78 A C -0.807 176.911 177.584 0.224 0.000 1.119 78 A CA -0.314 51.867 52.037 0.240 0.000 0.823 78 A CB 0.609 19.675 19.000 0.109 0.000 1.097 78 A HN 0.879 nan 8.150 nan 0.000 0.491 79 H N -0.665 118.472 119.070 0.112 0.000 2.941 79 H HA 0.751 5.308 4.556 0.002 0.000 0.344 79 H C -0.738 174.705 175.328 0.191 0.000 1.235 79 H CA -0.639 55.480 56.048 0.119 0.000 1.149 79 H CB 2.305 32.120 29.762 0.089 0.000 1.885 79 H HN 0.939 nan 8.280 nan 0.000 0.558 80 A N 1.400 124.392 122.820 0.286 0.000 2.500 80 A HA 0.444 4.765 4.320 0.002 0.000 0.288 80 A C -0.950 176.690 177.584 0.094 0.000 1.045 80 A CA -0.564 51.600 52.037 0.213 0.000 0.830 80 A CB 0.687 19.875 19.000 0.313 0.000 1.337 80 A HN 0.481 nan 8.150 nan 0.000 0.400 81 V N 0.357 120.283 119.914 0.021 0.000 2.960 81 V HA 0.896 5.017 4.120 0.002 0.000 0.315 81 V C -0.336 175.730 176.094 -0.047 0.000 1.087 81 V CA -0.659 61.643 62.300 0.002 0.000 0.982 81 V CB 1.927 33.754 31.823 0.007 0.000 1.039 81 V HN 0.937 nan 8.190 nan 0.000 0.437 82 D N 1.890 122.271 120.400 -0.032 0.000 2.388 82 D HA 0.266 4.907 4.640 0.002 0.000 0.254 82 D C 1.227 177.501 176.300 -0.044 0.000 1.111 82 D CA -0.648 53.324 54.000 -0.046 0.000 0.993 82 D CB 1.891 42.676 40.800 -0.024 0.000 1.118 82 D HN 0.525 nan 8.370 nan 0.000 0.502 83 I N -0.107 120.435 120.570 -0.047 0.000 2.479 83 I HA -0.285 3.887 4.170 0.002 0.000 0.258 83 I C 0.813 176.915 176.117 -0.025 0.000 1.165 83 I CA 0.975 62.252 61.300 -0.038 0.000 1.422 83 I CB -0.442 37.537 38.000 -0.035 0.000 1.087 83 I HN 0.250 nan 8.210 nan 0.000 0.441 84 N N 1.406 120.095 118.700 -0.019 0.000 2.378 84 N HA 0.129 4.870 4.740 0.002 0.000 0.243 84 N C 0.729 176.234 175.510 -0.009 0.000 1.137 84 N CA 0.382 53.426 53.050 -0.011 0.000 0.862 84 N CB 0.186 38.669 38.487 -0.008 0.000 1.116 84 N HN 0.299 nan 8.380 nan 0.000 0.499 85 G N 0.863 109.655 108.800 -0.012 0.000 2.396 85 G HA2 -0.345 3.616 3.960 0.002 0.000 0.288 85 G HA3 -0.345 3.616 3.960 0.002 0.000 0.288 85 G C 0.643 175.544 174.900 0.002 0.000 0.926 85 G CA 0.613 45.709 45.100 -0.007 0.000 1.211 85 G HN 0.471 nan 8.290 nan 0.000 0.496 86 N N -0.319 118.383 118.700 0.003 0.000 2.218 86 N HA 0.352 5.093 4.740 0.002 0.000 0.231 86 N C 0.547 176.070 175.510 0.021 0.000 1.036 86 N CA 0.477 53.533 53.050 0.011 0.000 1.139 86 N CB 0.152 38.645 38.487 0.009 0.000 1.456 86 N HN 0.478 nan 8.380 nan 0.000 0.608 87 Q N 0.037 119.853 119.800 0.026 0.000 3.594 87 Q HA -0.012 4.330 4.340 0.002 0.000 0.140 87 Q C -0.792 175.230 176.000 0.037 0.000 0.921 87 Q CA -0.144 55.683 55.803 0.040 0.000 1.377 87 Q CB -0.740 28.023 28.738 0.042 0.000 1.167 87 Q HN 0.291 nan 8.270 nan 0.000 0.647 88 V N -0.810 119.129 119.914 0.042 0.000 2.825 88 V HA 0.499 4.620 4.120 0.002 0.000 0.246 88 V C 0.344 176.466 176.094 0.047 0.000 1.068 88 V CA 1.054 63.379 62.300 0.040 0.000 1.088 88 V CB 0.307 32.153 31.823 0.039 0.000 0.733 88 V HN 0.491 nan 8.190 nan 0.000 0.468 89 E N 1.765 122.002 120.200 0.061 0.000 2.234 89 E HA 0.420 4.771 4.350 0.002 0.000 0.266 89 E C -1.305 175.319 176.600 0.040 0.000 0.877 89 E CA -0.593 55.840 56.400 0.056 0.000 0.758 89 E CB 1.738 31.484 29.700 0.076 0.000 1.170 89 E HN 0.483 nan 8.360 nan 0.000 0.415 90 N N 2.580 121.291 118.700 0.019 0.000 2.454 90 N HA 0.098 4.839 4.740 0.002 0.000 0.254 90 N C -2.518 172.964 175.510 -0.046 0.000 1.228 90 N CA -0.591 52.453 53.050 -0.010 0.000 0.900 90 N CB -0.121 38.360 38.487 -0.009 0.000 1.089 90 N HN 0.073 nan 8.380 nan 0.000 0.449 91 P HA -0.005 nan 4.420 nan 0.000 0.262 91 P C -0.567 176.653 177.300 -0.133 0.000 1.182 91 P CA 0.106 63.042 63.100 -0.273 0.000 0.761 91 P CB 0.405 31.774 31.700 -0.551 0.000 0.795 92 I N 3.343 123.864 120.570 -0.081 0.000 2.498 92 I HA 0.265 4.437 4.170 0.002 0.000 0.301 92 I C -0.002 176.108 176.117 -0.012 0.000 0.984 92 I CA -0.577 60.709 61.300 -0.023 0.000 1.204 92 I CB 1.130 39.132 38.000 0.005 0.000 1.362 92 I HN 0.214 nan 8.210 nan 0.000 0.471 93 D N 6.297 126.703 120.400 0.011 0.000 2.312 93 D HA 0.540 5.181 4.640 0.002 0.000 0.248 93 D C -0.608 175.709 176.300 0.028 0.000 1.086 93 D CA 0.382 54.400 54.000 0.030 0.000 0.948 93 D CB 1.139 41.969 40.800 0.050 0.000 1.162 93 D HN 0.283 nan 8.370 nan 0.000 0.446 94 I N 0.950 121.534 120.570 0.023 0.000 2.586 94 I HA 0.161 4.333 4.170 0.002 0.000 0.288 94 I C -1.147 174.941 176.117 -0.050 0.000 1.147 94 I CA -0.765 60.538 61.300 0.005 0.000 1.047 94 I CB 2.190 40.210 38.000 0.033 0.000 1.244 94 I HN -0.066 nan 8.210 nan 0.000 0.429 95 V N 7.443 127.308 119.914 -0.083 0.000 2.417 95 V HA 0.429 4.551 4.120 0.002 0.000 0.291 95 V C -0.367 175.679 176.094 -0.080 0.000 1.024 95 V CA -0.420 61.778 62.300 -0.169 0.000 0.861 95 V CB 1.923 33.601 31.823 -0.242 0.000 0.985 95 V HN 0.388 nan 8.190 nan 0.000 0.436 96 I N 6.047 126.578 120.570 -0.065 0.000 2.388 96 I HA 0.355 4.527 4.170 0.002 0.000 0.281 96 I C 0.339 176.486 176.117 0.050 0.000 1.046 96 I CA -0.091 61.201 61.300 -0.013 0.000 1.187 96 I CB 0.647 38.545 38.000 -0.170 0.000 1.351 96 I HN 0.478 nan 8.210 nan 0.000 0.472 97 N N 4.548 123.271 118.700 0.038 0.000 2.525 97 N HA 0.343 5.084 4.740 0.002 0.000 0.271 97 N C -0.562 174.999 175.510 0.086 0.000 1.194 97 N CA -0.248 52.837 53.050 0.059 0.000 0.964 97 N CB 2.090 40.596 38.487 0.032 0.000 1.126 97 N HN 0.133 nan 8.380 nan 0.000 0.452 98 V N 3.363 123.341 119.914 0.106 0.000 2.384 98 V HA 0.305 4.427 4.120 0.002 0.000 0.287 98 V C 0.245 176.381 176.094 0.071 0.000 1.020 98 V CA -0.802 61.560 62.300 0.103 0.000 0.850 98 V CB 1.337 33.248 31.823 0.147 0.000 0.987 98 V HN 0.434 nan 8.190 nan 0.000 0.436 99 I N 2.978 123.581 120.570 0.056 0.000 2.612 99 I HA 0.302 4.473 4.170 0.002 0.000 0.295 99 I C 0.409 176.549 176.117 0.039 0.000 1.011 99 I CA -0.322 61.002 61.300 0.040 0.000 1.326 99 I CB 1.056 39.075 38.000 0.030 0.000 1.427 99 I HN 0.604 nan 8.210 nan 0.000 0.537 100 D N 4.501 124.919 120.400 0.029 0.000 2.362 100 D HA 0.392 5.033 4.640 0.002 0.000 0.242 100 D C -0.607 175.707 176.300 0.022 0.000 1.132 100 D CA 0.155 54.170 54.000 0.025 0.000 0.907 100 D CB 0.688 41.499 40.800 0.017 0.000 1.195 100 D HN 0.187 nan 8.370 nan 0.000 0.429 101 M N 2.163 121.777 119.600 0.023 0.000 2.433 101 M HA 0.185 4.667 4.480 0.002 0.000 0.290 101 M C -0.901 175.411 176.300 0.021 0.000 1.173 101 M CA -0.811 54.502 55.300 0.023 0.000 0.905 101 M CB 1.766 34.383 32.600 0.029 0.000 1.692 101 M HN 0.238 nan 8.290 nan 0.000 0.462 102 N N 2.967 121.679 118.700 0.020 0.000 2.671 102 N HA 0.073 4.814 4.740 0.002 0.000 0.274 102 N C -0.690 174.833 175.510 0.021 0.000 1.188 102 N CA 0.215 53.276 53.050 0.018 0.000 1.065 102 N CB 0.152 38.653 38.487 0.023 0.000 1.415 102 N HN 0.444 nan 8.380 nan 0.000 0.511 103 D N 0.186 120.597 120.400 0.018 0.000 2.804 103 D HA 0.160 4.801 4.640 0.002 0.000 0.308 103 D C -0.850 175.459 176.300 0.014 0.000 1.371 103 D CA -0.489 53.522 54.000 0.019 0.000 0.823 103 D CB -0.556 40.259 40.800 0.025 0.000 1.126 103 D HN 0.099 nan 8.370 nan 0.000 0.467 104 N N 0.382 119.087 118.700 0.007 0.000 2.594 104 N HA 0.196 4.938 4.740 0.002 0.000 0.280 104 N C -0.640 174.865 175.510 -0.009 0.000 1.156 104 N CA -0.493 52.558 53.050 0.002 0.000 0.831 104 N CB 1.736 40.224 38.487 0.001 0.000 1.379 104 N HN -0.043 nan 8.380 nan 0.000 0.536 105 R N 1.323 121.818 120.500 -0.008 0.000 2.817 105 R HA 0.141 4.483 4.340 0.002 0.000 0.264 105 R C -2.252 174.024 176.300 -0.040 0.000 1.009 105 R CA -0.739 55.349 56.100 -0.021 0.000 1.133 105 R CB 0.004 30.300 30.300 -0.007 0.000 1.013 105 R HN 0.277 nan 8.270 nan 0.000 0.453 106 P HA 0.148 nan 4.420 nan 0.000 0.292 106 P C -0.782 176.440 177.300 -0.129 0.000 1.287 106 P CA -0.201 62.823 63.100 -0.127 0.000 0.800 106 P CB 1.056 32.626 31.700 -0.217 0.000 0.945 107 E N 1.468 121.623 120.200 -0.076 0.000 2.280 107 E HA 0.281 4.632 4.350 0.002 0.000 0.264 107 E C -0.352 176.254 176.600 0.009 0.000 1.064 107 E CA -0.356 56.046 56.400 0.004 0.000 0.900 107 E CB 0.657 30.383 29.700 0.044 0.000 1.123 107 E HN 0.349 nan 8.360 nan 0.000 0.418 108 F N 1.447 121.494 119.950 0.161 0.000 2.708 108 F HA 0.088 4.616 4.527 0.002 0.000 0.300 108 F C 0.641 176.636 175.800 0.326 0.000 1.118 108 F CA -0.128 58.035 58.000 0.273 0.000 1.307 108 F CB -0.308 38.885 39.000 0.322 0.000 0.986 108 F HN 0.341 nan 8.300 nan 0.000 0.522 109 L N -1.821 119.588 121.223 0.310 0.000 5.495 109 L HA -0.386 3.955 4.340 0.002 0.000 0.053 109 L C 0.521 177.358 176.870 -0.056 0.000 3.054 109 L CA 1.496 56.378 54.840 0.069 0.000 1.426 109 L CB -1.533 40.593 42.059 0.112 0.000 3.005 109 L HN 0.087 nan 8.230 nan 0.000 0.998 110 H N 1.475 120.434 119.070 -0.184 0.000 3.004 110 H HA 0.102 4.659 4.556 0.002 0.000 0.316 110 H C 0.602 175.825 175.328 -0.176 0.000 1.014 110 H CA 0.264 56.031 56.048 -0.467 0.000 1.454 110 H CB 0.849 29.822 29.762 -1.314 0.000 1.472 110 H HN 0.303 nan 8.280 nan 0.000 0.571 111 Q N 1.796 121.617 119.800 0.034 0.000 2.403 111 Q HA 0.156 4.498 4.340 0.002 0.000 0.203 111 Q C -0.393 175.648 176.000 0.069 0.000 0.932 111 Q CA 0.200 56.066 55.803 0.105 0.000 0.945 111 Q CB 0.729 29.519 28.738 0.086 0.000 1.045 111 Q HN 0.317 nan 8.270 nan 0.000 0.511 112 V N 0.736 120.639 119.914 -0.019 0.000 2.637 112 V HA 0.233 4.354 4.120 0.002 0.000 0.274 112 V C -1.432 174.596 176.094 -0.110 0.000 1.004 112 V CA -0.925 61.371 62.300 -0.006 0.000 0.894 112 V CB 0.492 32.299 31.823 -0.026 0.000 1.046 112 V HN 0.224 nan 8.190 nan 0.000 0.467 113 W N 2.551 123.786 121.300 -0.108 0.000 2.359 113 W HA 0.641 5.302 4.660 0.002 0.000 0.344 113 W C 0.502 176.939 176.519 -0.137 0.000 1.170 113 W CA -0.284 56.974 57.345 -0.146 0.000 1.296 113 W CB 0.675 30.050 29.460 -0.141 0.000 1.197 113 W HN 0.362 nan 8.180 nan 0.000 0.618 114 N N -0.349 118.403 118.700 0.086 0.000 2.321 114 N HA 0.737 5.479 4.740 0.002 0.000 0.290 114 N C -0.735 174.774 175.510 -0.002 0.000 1.212 114 N CA -0.359 52.697 53.050 0.011 0.000 0.767 114 N CB 2.368 40.834 38.487 -0.036 0.000 1.494 114 N HN 0.638 nan 8.380 nan 0.000 0.479 115 G N -0.682 108.097 108.800 -0.035 0.000 2.451 115 G HA2 0.445 4.406 3.960 0.002 0.000 0.292 115 G HA3 0.445 4.406 3.960 0.002 0.000 0.292 115 G C -1.670 173.193 174.900 -0.061 0.000 1.427 115 G CA -0.333 44.732 45.100 -0.058 0.000 0.792 115 G HN 0.627 nan 8.290 nan 0.000 0.498 116 S N -2.213 113.446 115.700 -0.069 0.000 2.667 116 S HA 0.871 5.342 4.470 0.002 0.000 0.292 116 S C -1.424 173.152 174.600 -0.040 0.000 1.126 116 S CA -0.593 57.581 58.200 -0.043 0.000 0.881 116 S CB 2.033 65.210 63.200 -0.037 0.000 1.132 116 S HN 2.110 nan 8.310 nan 0.000 0.492 117 V N 1.753 121.671 119.914 0.008 0.000 2.737 117 V HA 0.532 4.654 4.120 0.002 0.000 0.298 117 V C -2.944 173.176 176.094 0.043 0.000 1.163 117 V CA -1.700 60.622 62.300 0.036 0.000 0.925 117 V CB 1.960 33.861 31.823 0.129 0.000 1.037 117 V HN 0.889 nan 8.190 nan 0.000 0.433 118 P HA -0.008 nan 4.420 nan 0.000 0.272 118 P C -0.495 176.822 177.300 0.028 0.000 1.225 118 P CA 0.316 63.427 63.100 0.019 0.000 0.800 118 P CB 0.383 32.092 31.700 0.014 0.000 0.894 119 E N 0.700 120.910 120.200 0.017 0.000 2.344 119 E HA 0.164 4.515 4.350 0.002 0.000 0.270 119 E C 0.700 177.310 176.600 0.016 0.000 1.021 119 E CA 0.463 56.872 56.400 0.015 0.000 0.887 119 E CB -0.042 29.661 29.700 0.006 0.000 0.997 119 E HN 0.688 nan 8.360 nan 0.000 0.429 120 G N 3.732 112.542 108.800 0.018 0.000 2.137 120 G HA2 -0.248 3.714 3.960 0.002 0.000 0.241 120 G HA3 -0.248 3.714 3.960 0.002 0.000 0.241 120 G C -0.129 174.778 174.900 0.012 0.000 0.689 120 G CA 0.774 45.882 45.100 0.012 0.000 1.099 120 G HN 0.331 nan 8.290 nan 0.000 0.332 121 S N 1.033 116.743 115.700 0.016 0.000 2.578 121 S HA 0.579 5.050 4.470 0.002 0.000 0.283 121 S C 0.556 175.161 174.600 0.008 0.000 1.195 121 S CA -0.718 57.492 58.200 0.017 0.000 1.050 121 S CB 1.593 64.813 63.200 0.033 0.000 1.012 121 S HN 0.981 nan 8.310 nan 0.000 0.511 122 K N 1.509 121.915 120.400 0.010 0.000 2.469 122 K HA 0.266 4.587 4.320 0.002 0.000 0.274 122 K C -2.856 173.747 176.600 0.005 0.000 0.983 122 K CA -0.720 55.570 56.287 0.005 0.000 0.974 122 K CB -0.867 31.639 32.500 0.009 0.000 0.913 122 K HN 0.137 nan 8.250 nan 0.000 0.493 123 P HA -0.040 nan 4.420 nan 0.000 0.276 123 P C 0.588 177.896 177.300 0.014 0.000 1.264 123 P CA 0.837 63.930 63.100 -0.011 0.000 0.815 123 P CB 0.022 31.711 31.700 -0.019 0.000 1.121 124 G N -2.083 106.729 108.800 0.019 0.000 2.230 124 G HA2 -0.281 3.680 3.960 0.002 0.000 0.270 124 G HA3 -0.281 3.680 3.960 0.002 0.000 0.270 124 G C 0.360 175.304 174.900 0.073 0.000 0.987 124 G CA 1.018 46.142 45.100 0.041 0.000 0.664 124 G HN 0.629 nan 8.290 nan 0.000 0.539 125 T N 0.139 114.741 114.554 0.080 0.000 2.926 125 T HA 0.354 4.705 4.350 0.002 0.000 0.307 125 T C -0.038 174.772 174.700 0.184 0.000 1.059 125 T CA 0.125 62.292 62.100 0.111 0.000 1.122 125 T CB 1.196 70.113 68.868 0.083 0.000 0.972 125 T HN 0.394 nan 8.240 nan 0.000 0.545 126 Y N 2.977 123.303 120.300 0.044 0.000 2.327 126 Y HA 0.424 4.975 4.550 0.002 0.000 0.336 126 Y C 0.338 176.263 175.900 0.042 0.000 1.035 126 Y CA -1.169 56.953 58.100 0.037 0.000 1.165 126 Y CB 0.334 38.803 38.460 0.016 0.000 1.181 126 Y HN 0.342 nan 8.280 nan 0.000 0.494 127 V N 6.018 125.856 119.914 -0.128 0.000 2.908 127 V HA 0.152 4.273 4.120 0.002 0.000 0.240 127 V C 0.251 176.050 176.094 -0.490 0.000 1.117 127 V CA 1.184 63.313 62.300 -0.284 0.000 1.133 127 V CB -0.363 31.418 31.823 -0.071 0.000 0.857 127 V HN 0.840 nan 8.190 nan 0.000 0.478 128 M N -2.063 117.336 119.600 -0.335 0.000 2.853 128 M HA 0.460 4.941 4.480 0.002 0.000 0.273 128 M C -1.637 174.758 176.300 0.159 0.000 1.128 128 M CA -0.345 54.860 55.300 -0.158 0.000 0.814 128 M CB 2.029 34.543 32.600 -0.143 0.000 1.667 128 M HN -0.195 nan 8.290 nan 0.000 0.519 129 T N 2.499 117.116 114.554 0.104 0.000 2.791 129 T HA 0.626 4.977 4.350 0.002 0.000 0.288 129 T C -0.418 174.060 174.700 -0.371 0.000 0.999 129 T CA -0.602 61.468 62.100 -0.050 0.000 0.952 129 T CB 1.253 70.137 68.868 0.027 0.000 0.938 129 T HN 0.754 nan 8.240 nan 0.000 0.444 130 V N 2.029 121.543 119.914 -0.666 0.000 2.732 130 V HA 1.014 5.136 4.120 0.002 0.000 0.310 130 V C -0.144 175.389 176.094 -0.935 0.000 1.053 130 V CA -0.629 60.844 62.300 -1.378 0.000 0.957 130 V CB 1.660 32.628 31.823 -1.426 0.000 1.018 130 V HN 0.943 nan 8.190 nan 0.000 0.452 131 T N 0.385 114.488 114.554 -0.751 0.000 2.816 131 T HA 0.954 5.305 4.350 0.002 0.000 0.299 131 T C -0.351 174.591 174.700 0.404 0.000 1.230 131 T CA -0.283 61.730 62.100 -0.145 0.000 1.007 131 T CB 1.569 70.439 68.868 0.003 0.000 1.289 131 T HN 1.940 nan 8.240 nan 0.000 0.508 132 A N 0.466 123.538 122.820 0.420 0.000 2.569 132 A HA 0.922 5.243 4.320 0.002 0.000 0.290 132 A C -1.649 176.018 177.584 0.138 0.000 1.136 132 A CA -1.027 51.156 52.037 0.243 0.000 0.710 132 A CB 1.031 19.871 19.000 -0.266 0.000 1.303 132 A HN 1.293 nan 8.150 nan 0.000 0.413 133 I N -2.036 118.557 120.570 0.038 0.000 2.969 133 I HA 0.831 5.003 4.170 0.002 0.000 0.307 133 I C -1.060 175.038 176.117 -0.031 0.000 1.149 133 I CA -0.990 60.324 61.300 0.023 0.000 1.008 133 I CB 2.058 40.086 38.000 0.048 0.000 1.232 133 I HN 0.488 nan 8.210 nan 0.000 0.435 134 D N 2.089 122.473 120.400 -0.027 0.000 2.686 134 D HA 0.716 5.358 4.640 0.002 0.000 0.249 134 D C 0.599 176.889 176.300 -0.016 0.000 1.260 134 D CA -0.248 53.730 54.000 -0.037 0.000 0.910 134 D CB 2.278 43.044 40.800 -0.057 0.000 1.323 134 D HN 0.843 nan 8.370 nan 0.000 0.561 135 A N 3.455 126.269 122.820 -0.010 0.000 1.978 135 A HA -0.066 4.255 4.320 0.002 0.000 0.220 135 A C 0.728 178.312 177.584 0.001 0.000 1.170 135 A CA 1.078 53.114 52.037 -0.001 0.000 0.636 135 A CB -0.642 18.360 19.000 0.002 0.000 0.810 135 A HN 0.716 nan 8.150 nan 0.000 0.448 136 D N 0.388 120.786 120.400 -0.003 0.000 2.346 136 D HA 0.164 4.806 4.640 0.002 0.000 0.236 136 D C 0.298 176.597 176.300 -0.000 0.000 1.259 136 D CA 0.142 54.142 54.000 0.000 0.000 0.898 136 D CB 0.297 41.095 40.800 -0.003 0.000 1.178 136 D HN 0.257 nan 8.370 nan 0.000 0.457 137 D N 0.156 120.557 120.400 0.003 0.000 2.493 137 D HA -0.049 4.593 4.640 0.002 0.000 0.240 137 D C -1.445 174.854 176.300 -0.002 0.000 1.142 137 D CA -1.373 52.629 54.000 0.003 0.000 0.872 137 D CB 1.130 41.934 40.800 0.006 0.000 1.173 137 D HN 0.084 nan 8.370 nan 0.000 0.467 138 P HA -0.121 nan 4.420 nan 0.000 0.215 138 P C 0.071 177.368 177.300 -0.004 0.000 1.157 138 P CA 1.018 64.117 63.100 -0.002 0.000 0.859 138 P CB 0.049 31.750 31.700 0.003 0.000 0.786 139 N N 0.275 118.974 118.700 -0.001 0.000 2.482 139 N HA 0.301 5.042 4.740 0.002 0.000 0.220 139 N C 0.152 175.659 175.510 -0.005 0.000 1.255 139 N CA -0.065 52.983 53.050 -0.002 0.000 0.850 139 N CB -0.188 38.300 38.487 0.001 0.000 1.127 139 N HN 0.214 nan 8.380 nan 0.000 0.475 140 A N -0.460 122.355 122.820 -0.008 0.000 2.498 140 A HA 0.485 4.807 4.320 0.002 0.000 0.298 140 A C 0.356 177.929 177.584 -0.018 0.000 1.075 140 A CA -0.658 51.372 52.037 -0.012 0.000 0.714 140 A CB 0.902 19.897 19.000 -0.007 0.000 1.299 140 A HN 0.141 nan 8.150 nan 0.000 0.407 141 L N 0.924 122.134 121.223 -0.022 0.000 2.456 141 L HA -0.077 4.264 4.340 0.002 0.000 0.224 141 L C 1.507 178.362 176.870 -0.024 0.000 1.148 141 L CA 1.068 55.892 54.840 -0.027 0.000 0.825 141 L CB -0.348 41.691 42.059 -0.033 0.000 0.937 141 L HN 0.698 nan 8.230 nan 0.000 0.450 142 N N -0.854 117.836 118.700 -0.018 0.000 2.463 142 N HA 0.034 4.776 4.740 0.002 0.000 0.181 142 N C 1.620 177.117 175.510 -0.021 0.000 1.078 142 N CA 1.036 54.078 53.050 -0.013 0.000 0.902 142 N CB 0.304 38.788 38.487 -0.004 0.000 0.970 142 N HN 0.339 nan 8.380 nan 0.000 0.451 143 G N -0.827 107.958 108.800 -0.025 0.000 3.274 143 G HA2 0.232 4.194 3.960 0.002 0.000 0.250 143 G HA3 0.232 4.194 3.960 0.002 0.000 0.250 143 G C 0.137 175.011 174.900 -0.043 0.000 1.024 143 G CA -0.226 44.856 45.100 -0.030 0.000 0.840 143 G HN 0.062 nan 8.290 nan 0.000 0.522 144 M N 2.425 121.996 119.600 -0.048 0.000 2.069 144 M HA 0.407 4.889 4.480 0.002 0.000 0.349 144 M C -0.756 175.486 176.300 -0.098 0.000 1.194 144 M CA -0.641 54.623 55.300 -0.060 0.000 1.081 144 M CB 1.360 33.934 32.600 -0.043 0.000 1.500 144 M HN 0.059 nan 8.290 nan 0.000 0.438 145 L N 2.034 123.165 121.223 -0.154 0.000 2.331 145 L HA 0.865 5.206 4.340 0.002 0.000 0.268 145 L C -0.463 176.187 176.870 -0.367 0.000 1.015 145 L CA -0.693 53.987 54.840 -0.266 0.000 0.807 145 L CB 0.824 42.668 42.059 -0.358 0.000 1.293 145 L HN 0.450 nan 8.230 nan 0.000 0.451 146 R N 0.015 120.243 120.500 -0.454 0.000 2.626 146 R HA 0.504 4.846 4.340 0.002 0.000 0.274 146 R C -1.655 174.385 176.300 -0.434 0.000 1.031 146 R CA -0.638 55.217 56.100 -0.409 0.000 0.898 146 R CB 1.712 31.924 30.300 -0.146 0.000 1.222 146 R HN 0.718 nan 8.270 nan 0.000 0.455 147 Y N 0.940 121.256 120.300 0.028 0.000 2.419 147 Y HA 0.690 5.241 4.550 0.002 0.000 0.328 147 Y C 0.689 176.617 175.900 0.048 0.000 1.162 147 Y CA -0.874 57.264 58.100 0.064 0.000 1.174 147 Y CB 1.464 39.980 38.460 0.093 0.000 1.228 147 Y HN 0.208 nan 8.280 nan 0.000 0.473 148 R N 1.518 122.149 120.500 0.218 0.000 2.680 148 R HA 0.547 4.888 4.340 0.002 0.000 0.269 148 R C -1.773 174.591 176.300 0.107 0.000 1.026 148 R CA -0.935 55.242 56.100 0.127 0.000 0.889 148 R CB 2.312 32.662 30.300 0.084 0.000 1.241 148 R HN 0.620 nan 8.270 nan 0.000 0.463 149 I N 3.349 123.960 120.570 0.068 0.000 2.325 149 I HA 0.096 4.267 4.170 0.002 0.000 0.291 149 I C 1.254 177.397 176.117 0.043 0.000 1.019 149 I CA -0.166 61.160 61.300 0.043 0.000 1.302 149 I CB 0.993 39.012 38.000 0.031 0.000 1.401 149 I HN 0.509 nan 8.210 nan 0.000 0.485 150 L N 4.706 125.954 121.223 0.043 0.000 2.249 150 L HA 0.078 4.420 4.340 0.002 0.000 0.207 150 L C 0.813 177.701 176.870 0.030 0.000 1.090 150 L CA 0.511 55.374 54.840 0.039 0.000 0.802 150 L CB -0.227 41.859 42.059 0.046 0.000 0.947 150 L HN 0.754 nan 8.230 nan 0.000 0.453 151 S N -1.453 114.263 115.700 0.026 0.000 2.570 151 S HA 0.508 4.980 4.470 0.002 0.000 0.270 151 S C -1.059 173.554 174.600 0.022 0.000 1.149 151 S CA -0.786 57.429 58.200 0.024 0.000 0.837 151 S CB 2.674 65.890 63.200 0.028 0.000 1.124 151 S HN 0.132 nan 8.310 nan 0.000 0.465 152 Q N 0.669 120.483 119.800 0.024 0.000 2.397 152 Q HA 0.763 5.105 4.340 0.002 0.000 0.275 152 Q C -1.816 174.217 176.000 0.055 0.000 1.090 152 Q CA -1.036 54.781 55.803 0.024 0.000 0.809 152 Q CB 2.119 30.848 28.738 -0.016 0.000 1.362 152 Q HN 1.527 nan 8.270 nan 0.000 0.431 153 A N 3.618 126.511 122.820 0.121 0.000 2.547 153 A HA 0.551 4.873 4.320 0.002 0.000 0.298 153 A C -2.914 174.860 177.584 0.317 0.000 1.062 153 A CA -1.035 51.102 52.037 0.167 0.000 0.748 153 A CB 1.355 20.418 19.000 0.104 0.000 1.288 153 A HN 0.573 nan 8.150 nan 0.000 0.396 154 P HA 0.295 nan 4.420 nan 0.000 0.269 154 P C 1.068 178.506 177.300 0.230 0.000 1.211 154 P CA 0.999 64.249 63.100 0.249 0.000 0.781 154 P CB 0.731 32.559 31.700 0.213 0.000 0.877 155 S N -0.258 115.518 115.700 0.128 0.000 2.593 155 S HA 0.096 4.568 4.470 0.002 0.000 0.217 155 S C 0.837 175.476 174.600 0.064 0.000 0.966 155 S CA 0.718 58.961 58.200 0.072 0.000 0.914 155 S CB -0.735 62.493 63.200 0.046 0.000 0.776 155 S HN 0.599 nan 8.310 nan 0.000 0.523 156 T N -2.289 112.333 114.554 0.114 0.000 2.942 156 T HA 0.650 5.001 4.350 0.002 0.000 0.289 156 T C -2.200 172.589 174.700 0.149 0.000 1.044 156 T CA -1.550 60.604 62.100 0.091 0.000 1.023 156 T CB 2.090 70.999 68.868 0.069 0.000 1.123 156 T HN -0.086 nan 8.240 nan 0.000 0.512 157 P HA 0.009 nan 4.420 nan 0.000 0.210 157 P C 0.831 178.135 177.300 0.008 0.000 1.191 157 P CA 0.627 63.749 63.100 0.036 0.000 0.917 157 P CB -0.247 31.466 31.700 0.021 0.000 0.778 158 S N 1.300 116.986 115.700 -0.023 0.000 2.523 158 S HA 0.236 4.708 4.470 0.002 0.000 0.275 158 S C -1.841 172.722 174.600 -0.062 0.000 1.281 158 S CA -1.654 56.519 58.200 -0.045 0.000 1.050 158 S CB 0.267 63.426 63.200 -0.068 0.000 0.937 158 S HN 0.023 nan 8.310 nan 0.000 0.492 159 P HA 0.166 nan 4.420 nan 0.000 0.271 159 P C -0.802 176.460 177.300 -0.062 0.000 1.535 159 P CA 0.095 63.170 63.100 -0.042 0.000 0.820 159 P CB -0.505 31.186 31.700 -0.015 0.000 1.606 160 N N 0.484 119.122 118.700 -0.103 0.000 2.820 160 N HA 0.098 4.840 4.740 0.002 0.000 0.209 160 N C 0.878 176.277 175.510 -0.185 0.000 1.406 160 N CA -0.164 52.824 53.050 -0.103 0.000 0.916 160 N CB 0.392 38.846 38.487 -0.055 0.000 1.532 160 N HN -0.038 nan 8.380 nan 0.000 0.559 161 M N -0.651 118.738 119.600 -0.353 0.000 2.476 161 M HA 0.154 4.636 4.480 0.002 0.000 0.262 161 M C 0.144 175.935 176.300 -0.848 0.000 1.079 161 M CA 1.185 56.095 55.300 -0.650 0.000 1.104 161 M CB -0.627 31.377 32.600 -0.993 0.000 1.409 161 M HN 0.097 nan 8.290 nan 0.000 0.467 162 F N -1.165 118.714 119.950 -0.118 0.000 2.679 162 F HA 0.630 5.158 4.527 0.002 0.000 0.341 162 F C 0.452 176.223 175.800 -0.048 0.000 1.095 162 F CA -0.825 57.131 58.000 -0.073 0.000 1.004 162 F CB 1.582 40.532 39.000 -0.083 0.000 1.388 162 F HN -0.290 nan 8.300 nan 0.000 0.505 163 T N 0.497 115.187 114.554 0.228 0.000 2.792 163 T HA 0.659 5.011 4.350 0.002 0.000 0.303 163 T C -2.155 172.602 174.700 0.095 0.000 1.310 163 T CA -0.552 61.616 62.100 0.114 0.000 1.007 163 T CB 1.583 70.495 68.868 0.074 0.000 1.335 163 T HN 0.664 nan 8.240 nan 0.000 0.504 164 I N 2.789 123.394 120.570 0.059 0.000 2.548 164 I HA 0.431 4.603 4.170 0.002 0.000 0.287 164 I C -0.473 175.668 176.117 0.041 0.000 1.103 164 I CA -0.799 60.520 61.300 0.030 0.000 1.049 164 I CB 1.690 39.696 38.000 0.010 0.000 1.232 164 I HN 0.636 nan 8.210 nan 0.000 0.429 165 N N 5.962 124.672 118.700 0.017 0.000 2.349 165 N HA -0.113 4.628 4.740 0.002 0.000 0.296 165 N C 1.036 176.599 175.510 0.090 0.000 1.304 165 N CA 0.958 54.025 53.050 0.027 0.000 1.051 165 N CB -0.035 38.443 38.487 -0.015 0.000 1.466 165 N HN 0.879 nan 8.380 nan 0.000 0.487 166 N N 2.590 121.350 118.700 0.101 0.000 2.228 166 N HA -0.311 4.430 4.740 0.002 0.000 0.199 166 N C 0.888 176.505 175.510 0.178 0.000 0.985 166 N CA 2.049 55.179 53.050 0.134 0.000 0.909 166 N CB 0.028 38.556 38.487 0.068 0.000 1.020 166 N HN 0.584 nan 8.380 nan 0.000 0.472 167 E N -1.071 119.213 120.200 0.141 0.000 2.034 167 E HA -0.029 4.323 4.350 0.002 0.000 0.192 167 E C 1.930 178.683 176.600 0.254 0.000 0.963 167 E CA 1.276 57.760 56.400 0.141 0.000 0.831 167 E CB -0.399 29.341 29.700 0.066 0.000 0.801 167 E HN 0.325 nan 8.360 nan 0.000 0.463 168 T N -1.071 113.558 114.554 0.125 0.000 3.035 168 T HA 0.019 4.370 4.350 0.002 0.000 0.268 168 T C 1.092 175.727 174.700 -0.110 0.000 1.109 168 T CA 1.100 63.231 62.100 0.051 0.000 1.119 168 T CB -0.445 68.405 68.868 -0.030 0.000 0.900 168 T HN 0.458 nan 8.240 nan 0.000 0.503 169 G N 2.516 111.229 108.800 -0.146 0.000 2.256 169 G HA2 -0.164 3.798 3.960 0.002 0.000 0.272 169 G HA3 -0.164 3.798 3.960 0.002 0.000 0.272 169 G C -0.704 173.993 174.900 -0.338 0.000 1.076 169 G CA 0.147 44.967 45.100 -0.467 0.000 0.882 169 G HN 0.688 nan 8.290 nan 0.000 0.497 170 D N -0.031 120.263 120.400 -0.176 0.000 2.391 170 D HA 0.528 5.169 4.640 0.002 0.000 0.245 170 D C 0.423 176.726 176.300 0.004 0.000 1.069 170 D CA -0.893 53.058 54.000 -0.081 0.000 0.831 170 D CB 1.594 42.293 40.800 -0.168 0.000 1.204 170 D HN 0.051 nan 8.370 nan 0.000 0.503 171 I N 1.709 122.299 120.570 0.033 0.000 2.692 171 I HA 0.088 4.259 4.170 0.002 0.000 0.284 171 I C 0.479 176.705 176.117 0.182 0.000 1.159 171 I CA 0.081 61.405 61.300 0.041 0.000 1.423 171 I CB 0.201 38.133 38.000 -0.113 0.000 1.380 171 I HN 0.251 nan 8.210 nan 0.000 0.580 172 I N 3.431 124.124 120.570 0.204 0.000 2.969 172 I HA 0.383 4.555 4.170 0.002 0.000 0.307 172 I C -0.036 176.241 176.117 0.267 0.000 1.149 172 I CA -0.616 60.820 61.300 0.227 0.000 1.008 172 I CB 2.226 40.307 38.000 0.134 0.000 1.232 172 I HN 0.568 nan 8.210 nan 0.000 0.435 173 T N 0.302 114.964 114.554 0.179 0.000 2.934 173 T HA 0.575 4.926 4.350 0.002 0.000 0.283 173 T C 0.552 175.237 174.700 -0.025 0.000 1.005 173 T CA -0.502 61.602 62.100 0.007 0.000 1.041 173 T CB 2.192 71.015 68.868 -0.075 0.000 1.042 173 T HN 0.582 nan 8.240 nan 0.000 0.505 174 V N -3.181 116.677 119.914 -0.093 0.000 3.392 174 V HA 0.734 4.856 4.120 0.002 0.000 0.285 174 V C 0.257 176.301 176.094 -0.084 0.000 1.582 174 V CA 0.087 62.351 62.300 -0.060 0.000 1.034 174 V CB -0.502 31.297 31.823 -0.040 0.000 0.846 174 V HN 1.188 nan 8.190 nan 0.000 0.431 175 A N 0.481 123.217 122.820 -0.141 0.000 2.380 175 A HA 1.012 5.334 4.320 0.002 0.000 0.315 175 A C -0.095 177.410 177.584 -0.130 0.000 1.101 175 A CA -0.066 51.894 52.037 -0.128 0.000 0.771 175 A CB 1.743 20.650 19.000 -0.155 0.000 1.287 175 A HN 1.385 nan 8.150 nan 0.000 0.436 176 A N -0.446 122.323 122.820 -0.084 0.000 2.282 176 A HA 0.843 5.164 4.320 0.002 0.000 0.324 176 A C 0.720 178.273 177.584 -0.051 0.000 1.119 176 A CA -0.201 51.799 52.037 -0.062 0.000 0.880 176 A CB 0.712 19.691 19.000 -0.036 0.000 1.294 176 A HN 2.745 nan 8.150 nan 0.000 0.493 177 G N -0.846 107.938 108.800 -0.028 0.000 2.455 177 G HA2 -0.039 3.923 3.960 0.002 0.000 0.169 177 G HA3 -0.039 3.923 3.960 0.002 0.000 0.169 177 G C -0.559 174.349 174.900 0.014 0.000 1.074 177 G CA -0.109 44.986 45.100 -0.009 0.000 0.796 177 G HN 0.711 nan 8.290 nan 0.000 0.489 178 L N 0.661 121.895 121.223 0.018 0.000 2.282 178 L HA 0.689 5.030 4.340 0.002 0.000 0.288 178 L C -0.328 176.559 176.870 0.029 0.000 1.033 178 L CA -0.654 54.218 54.840 0.053 0.000 0.807 178 L CB 1.799 43.899 42.059 0.068 0.000 1.209 178 L HN 0.228 nan 8.230 nan 0.000 0.423 179 D N 2.449 122.860 120.400 0.017 0.000 2.478 179 D HA 0.083 4.725 4.640 0.002 0.000 0.240 179 D C -0.282 176.004 176.300 -0.023 0.000 1.364 179 D CA -0.537 53.462 54.000 -0.002 0.000 0.987 179 D CB 1.122 41.922 40.800 -0.001 0.000 1.328 179 D HN 0.281 nan 8.370 nan 0.000 0.584 180 R N 3.551 124.037 120.500 -0.024 0.000 3.206 180 R HA 0.099 4.440 4.340 0.002 0.000 0.209 180 R C -0.014 176.266 176.300 -0.032 0.000 1.632 180 R CA 0.761 56.838 56.100 -0.038 0.000 1.234 180 R CB -0.372 29.911 30.300 -0.028 0.000 1.270 180 R HN 0.775 nan 8.270 nan 0.000 0.665 181 E N 0.585 120.764 120.200 -0.036 0.000 1.293 181 E HA -0.053 4.299 4.350 0.002 0.000 0.198 181 E C -0.024 176.560 176.600 -0.027 0.000 0.823 181 E CA -0.324 56.059 56.400 -0.028 0.000 0.951 181 E CB -0.439 29.249 29.700 -0.019 0.000 4.414 181 E HN 0.309 nan 8.360 nan 0.000 0.603 182 K N 0.847 121.228 120.400 -0.032 0.000 2.436 182 K HA 0.257 4.578 4.320 0.002 0.000 0.198 182 K C -0.299 176.272 176.600 -0.047 0.000 1.174 182 K CA 1.115 57.387 56.287 -0.025 0.000 0.951 182 K CB 2.282 34.776 32.500 -0.010 0.000 1.040 182 K HN 0.128 nan 8.250 nan 0.000 0.536 183 V N -0.111 119.751 119.914 -0.087 0.000 2.795 183 V HA 0.137 4.258 4.120 0.002 0.000 0.272 183 V C 0.020 175.984 176.094 -0.217 0.000 1.130 183 V CA -0.810 61.380 62.300 -0.183 0.000 0.931 183 V CB 0.899 32.552 31.823 -0.283 0.000 1.062 183 V HN 0.035 nan 8.190 nan 0.000 0.476 184 Q N 2.337 122.036 119.800 -0.168 0.000 2.172 184 Q HA 0.034 4.375 4.340 0.002 0.000 0.200 184 Q C 0.710 176.614 176.000 -0.160 0.000 0.964 184 Q CA 1.775 57.500 55.803 -0.131 0.000 0.855 184 Q CB 0.283 28.970 28.738 -0.085 0.000 0.918 184 Q HN 0.993 nan 8.270 nan 0.000 0.444 185 Q N -1.648 118.014 119.800 -0.230 0.000 2.426 185 Q HA 0.401 4.743 4.340 0.002 0.000 0.278 185 Q C -1.744 174.102 176.000 -0.255 0.000 1.007 185 Q CA -0.881 54.806 55.803 -0.194 0.000 0.850 185 Q CB 0.987 29.674 28.738 -0.084 0.000 1.427 185 Q HN -0.064 nan 8.270 nan 0.000 0.391 186 Y N 0.309 120.630 120.300 0.035 0.000 2.487 186 Y HA 0.606 5.158 4.550 0.002 0.000 0.337 186 Y C -0.344 175.551 175.900 -0.009 0.000 1.076 186 Y CA -0.645 57.482 58.100 0.045 0.000 1.115 186 Y CB 2.850 41.387 38.460 0.128 0.000 1.235 186 Y HN 0.664 nan 8.280 nan 0.000 0.468 187 T N 4.853 119.530 114.554 0.204 0.000 2.833 187 T HA 0.633 4.985 4.350 0.002 0.000 0.297 187 T C -0.810 173.927 174.700 0.062 0.000 1.015 187 T CA -0.640 61.512 62.100 0.087 0.000 0.963 187 T CB 0.014 68.923 68.868 0.067 0.000 0.955 187 T HN 0.340 nan 8.240 nan 0.000 0.449 188 L N 2.960 124.184 121.223 0.003 0.000 2.346 188 L HA 0.709 5.051 4.340 0.002 0.000 0.274 188 L C -0.745 176.108 176.870 -0.029 0.000 1.007 188 L CA -1.382 53.446 54.840 -0.021 0.000 0.818 188 L CB 1.373 43.385 42.059 -0.080 0.000 1.284 188 L HN 0.376 nan 8.230 nan 0.000 0.424 189 I N 3.270 123.834 120.570 -0.011 0.000 2.385 189 I HA 0.346 4.517 4.170 0.002 0.000 0.294 189 I C -0.130 175.977 176.117 -0.017 0.000 0.988 189 I CA -0.165 61.131 61.300 -0.007 0.000 1.265 189 I CB 1.368 39.382 38.000 0.023 0.000 1.388 189 I HN 0.303 nan 8.210 nan 0.000 0.480 190 I N 5.885 126.423 120.570 -0.053 0.000 2.378 190 I HA 0.372 4.543 4.170 0.002 0.000 0.291 190 I C 0.001 176.212 176.117 0.157 0.000 0.992 190 I CA -0.520 60.759 61.300 -0.034 0.000 1.154 190 I CB 1.360 39.202 38.000 -0.263 0.000 1.315 190 I HN 0.621 nan 8.210 nan 0.000 0.448 191 Q N 4.200 124.148 119.800 0.247 0.000 2.195 191 Q HA 0.797 5.138 4.340 0.002 0.000 0.250 191 Q C -0.533 175.705 176.000 0.396 0.000 0.988 191 Q CA -0.523 55.468 55.803 0.313 0.000 0.911 191 Q CB 2.190 31.024 28.738 0.159 0.000 1.258 191 Q HN 0.752 nan 8.270 nan 0.000 0.475 192 A N 1.504 124.436 122.820 0.186 0.000 2.758 192 A HA 0.159 4.480 4.320 0.002 0.000 0.223 192 A C -0.167 177.305 177.584 -0.186 0.000 0.877 192 A CA -0.058 51.942 52.037 -0.063 0.000 1.152 192 A CB 0.103 18.900 19.000 -0.338 0.000 1.239 192 A HN 0.676 nan 8.150 nan 0.000 0.470 193 T N 1.534 116.037 114.554 -0.085 0.000 2.903 193 T HA 0.168 4.520 4.350 0.002 0.000 0.299 193 T C 0.473 175.097 174.700 -0.126 0.000 1.041 193 T CA 0.999 63.050 62.100 -0.082 0.000 1.138 193 T CB -0.026 68.821 68.868 -0.035 0.000 1.040 193 T HN 0.638 nan 8.240 nan 0.000 0.524 194 D N 3.663 124.001 120.400 -0.102 0.000 2.496 194 D HA 0.152 4.793 4.640 0.002 0.000 0.283 194 D C 0.728 176.998 176.300 -0.050 0.000 1.214 194 D CA -0.711 53.229 54.000 -0.101 0.000 1.089 194 D CB 0.143 40.891 40.800 -0.086 0.000 1.141 194 D HN 0.577 nan 8.370 nan 0.000 0.580 195 M N -0.762 118.815 119.600 -0.038 0.000 2.620 195 M HA -0.196 4.285 4.480 0.002 0.000 0.208 195 M C -0.436 175.852 176.300 -0.019 0.000 0.468 195 M CA 0.670 55.964 55.300 -0.011 0.000 0.603 195 M CB -2.532 30.091 32.600 0.038 0.000 2.246 195 M HN 0.890 nan 8.290 nan 0.000 0.753 196 E N -0.957 119.217 120.200 -0.044 0.000 2.287 196 E HA -0.154 4.198 4.350 0.002 0.000 0.229 196 E C 1.159 177.738 176.600 -0.036 0.000 1.194 196 E CA 1.101 57.474 56.400 -0.044 0.000 0.704 196 E CB -1.441 28.242 29.700 -0.030 0.000 1.216 196 E HN 1.070 nan 8.360 nan 0.000 0.381 197 G N 1.042 109.810 108.800 -0.054 0.000 2.238 197 G HA2 -0.460 3.501 3.960 0.002 0.000 0.270 197 G HA3 -0.460 3.501 3.960 0.002 0.000 0.270 197 G C 0.178 175.076 174.900 -0.003 0.000 0.977 197 G CA 0.616 45.693 45.100 -0.039 0.000 0.639 197 G HN 0.643 nan 8.290 nan 0.000 0.544 198 N N 1.522 120.233 118.700 0.019 0.000 2.315 198 N HA 0.140 4.882 4.740 0.002 0.000 0.270 198 N C -0.132 175.415 175.510 0.063 0.000 1.329 198 N CA -0.267 52.823 53.050 0.067 0.000 0.860 198 N CB 0.907 39.464 38.487 0.117 0.000 1.095 198 N HN 0.190 nan 8.380 nan 0.000 0.487 199 P HA -0.103 nan 4.420 nan 0.000 0.223 199 P C 0.813 178.088 177.300 -0.042 0.000 1.151 199 P CA 1.194 64.297 63.100 0.006 0.000 0.787 199 P CB 0.251 31.953 31.700 0.004 0.000 0.788 200 T N -3.364 111.147 114.554 -0.072 0.000 3.092 200 T HA 0.184 4.535 4.350 0.002 0.000 0.258 200 T C 0.425 174.696 174.700 -0.715 0.000 1.031 200 T CA -0.062 61.829 62.100 -0.349 0.000 0.925 200 T CB -0.230 68.381 68.868 -0.427 0.000 1.036 200 T HN -0.057 nan 8.240 nan 0.000 0.544 201 Y N -0.662 119.631 120.300 -0.012 0.000 2.491 201 Y HA 0.449 5.001 4.550 0.004 0.000 0.276 201 Y C 1.491 177.380 175.900 -0.019 0.000 1.041 201 Y CA -0.943 57.149 58.100 -0.013 0.000 1.191 201 Y CB 0.161 38.613 38.460 -0.013 0.000 1.365 201 Y HN 0.232 nan 8.280 nan 0.000 0.566 202 G N 1.724 110.585 108.800 0.102 0.000 2.467 202 G HA2 0.470 4.431 3.960 0.002 0.000 0.257 202 G HA3 0.470 4.431 3.960 0.002 0.000 0.257 202 G C -0.661 174.243 174.900 0.006 0.000 1.227 202 G CA -0.376 44.748 45.100 0.040 0.000 0.835 202 G HN 0.112 nan 8.290 nan 0.000 0.556 203 L N 2.055 123.274 121.223 -0.007 0.000 2.257 203 L HA 0.317 4.659 4.340 0.002 0.000 0.290 203 L C 0.611 177.464 176.870 -0.028 0.000 1.044 203 L CA -0.510 54.322 54.840 -0.014 0.000 0.810 203 L CB 1.256 43.308 42.059 -0.011 0.000 1.193 203 L HN 0.385 nan 8.230 nan 0.000 0.425 204 S N 2.481 118.172 115.700 -0.015 0.000 2.681 204 S HA 0.547 5.018 4.470 0.002 0.000 0.270 204 S C -0.358 174.245 174.600 0.005 0.000 1.209 204 S CA -0.601 57.594 58.200 -0.008 0.000 0.988 204 S CB 1.410 64.619 63.200 0.015 0.000 1.006 204 S HN 0.710 nan 8.310 nan 0.000 0.558 205 N N -0.961 117.762 118.700 0.038 0.000 3.521 205 N HA 0.352 5.094 4.740 0.002 0.000 0.228 205 N C -1.343 174.314 175.510 0.246 0.000 1.328 205 N CA -0.245 52.860 53.050 0.091 0.000 0.907 205 N CB 1.174 39.678 38.487 0.028 0.000 1.487 205 N HN 0.719 nan 8.380 nan 0.000 0.503 206 T N -0.543 114.213 114.554 0.336 0.000 2.831 206 T HA 1.008 5.359 4.350 0.002 0.000 0.287 206 T C -0.936 174.008 174.700 0.406 0.000 1.070 206 T CA -0.313 62.052 62.100 0.442 0.000 1.010 206 T CB 1.522 70.515 68.868 0.209 0.000 1.264 206 T HN 0.962 nan 8.240 nan 0.000 0.532 207 A N 0.515 123.368 122.820 0.054 0.000 2.597 207 A HA 0.812 5.134 4.320 0.002 0.000 0.292 207 A C -0.255 177.257 177.584 -0.119 0.000 1.057 207 A CA -0.419 51.580 52.037 -0.064 0.000 0.674 207 A CB 0.979 19.813 19.000 -0.277 0.000 1.278 207 A HN 1.710 nan 8.150 nan 0.000 0.416 208 T N -1.233 113.314 114.554 -0.012 0.000 2.930 208 T HA 0.922 5.273 4.350 0.002 0.000 0.290 208 T C -0.229 174.483 174.700 0.021 0.000 1.052 208 T CA -0.074 62.014 62.100 -0.020 0.000 1.017 208 T CB 1.804 70.675 68.868 0.006 0.000 1.137 208 T HN 2.297 nan 8.240 nan 0.000 0.511 209 A N 1.110 123.913 122.820 -0.028 0.000 2.386 209 A HA 0.756 5.078 4.320 0.002 0.000 0.311 209 A C -0.919 176.646 177.584 -0.032 0.000 1.068 209 A CA -0.819 51.204 52.037 -0.023 0.000 0.743 209 A CB 1.848 20.780 19.000 -0.113 0.000 1.258 209 A HN 0.889 nan 8.150 nan 0.000 0.429 210 V N 4.091 123.994 119.914 -0.019 0.000 2.326 210 V HA 0.281 4.402 4.120 0.002 0.000 0.281 210 V C -0.715 175.359 176.094 -0.034 0.000 1.015 210 V CA -0.414 61.877 62.300 -0.014 0.000 0.823 210 V CB 1.150 32.969 31.823 -0.007 0.000 1.009 210 V HN 0.694 nan 8.190 nan 0.000 0.436 211 I N 4.155 124.705 120.570 -0.033 0.000 2.291 211 I HA 0.259 4.430 4.170 0.002 0.000 0.292 211 I C 0.713 176.833 176.117 0.006 0.000 1.064 211 I CA 0.160 61.433 61.300 -0.044 0.000 1.269 211 I CB 0.977 38.906 38.000 -0.118 0.000 1.418 211 I HN 0.454 nan 8.210 nan 0.000 0.485 212 T N 6.172 120.716 114.554 -0.017 0.000 2.728 212 T HA 0.287 4.638 4.350 0.002 0.000 0.296 212 T C 0.489 175.185 174.700 -0.005 0.000 0.940 212 T CA -0.340 61.747 62.100 -0.022 0.000 1.013 212 T CB 1.024 69.874 68.868 -0.030 0.000 0.912 212 T HN 0.222 nan 8.240 nan 0.000 0.484 213 V N 5.428 125.338 119.914 -0.007 0.000 2.485 213 V HA 0.082 4.203 4.120 0.002 0.000 0.287 213 V C 1.075 177.166 176.094 -0.005 0.000 1.022 213 V CA -0.031 62.276 62.300 0.012 0.000 1.067 213 V CB 0.285 32.105 31.823 -0.005 0.000 0.967 213 V HN 0.913 nan 8.190 nan 0.000 0.479 214 T N 5.017 119.572 114.554 0.002 0.000 2.910 214 T HA 0.141 4.492 4.350 0.002 0.000 0.293 214 T C 0.140 174.837 174.700 -0.005 0.000 1.015 214 T CA -0.246 61.851 62.100 -0.006 0.000 1.094 214 T CB 0.979 69.844 68.868 -0.006 0.000 0.968 214 T HN 0.843 nan 8.240 nan 0.000 0.521 215 D N 0.000 120.395 120.400 -0.008 0.000 6.856 215 D HA 0.000 4.641 4.640 0.002 0.000 0.175 215 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 215 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 215 D HN 0.000 nan 8.370 nan 0.000 0.683