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 1tf1_1_D DATA FIRST_RESID 1 DATA SEQUENCE GRENLYFQGH MDVLSVAGPF MRRLMLLSGE TVNVAIRNGN EAVLIGQLEC DATA SEQUENCE KSMVRMCAPL GSRLPLHASG AGKALLYPLA EEELMSIILQ TGLQQFTPTT DATA SEQUENCE LVDMPTLLKD LEQARELGYT VDKEEHVVGL NCIASAIYDD VGSVVAAISI DATA SEQUENCE SGPSSRLTED RFVSQGELVR DTARDISTAL GLK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.643 174.900 -0.428 0.000 0.946 1 G CA 0.000 45.036 45.100 -0.107 0.000 0.502 2 R N 0.409 120.427 120.500 -0.803 0.000 2.237 2 R HA 0.040 4.381 4.340 0.002 0.000 0.219 2 R C 1.541 177.612 176.300 -0.382 0.000 1.080 2 R CA 0.977 56.425 56.100 -1.085 0.000 0.995 2 R CB 0.099 29.910 30.300 -0.814 0.000 0.875 2 R HN 0.443 nan 8.270 nan 0.000 0.462 3 E N 0.784 120.854 120.200 -0.217 0.000 2.478 3 E HA -0.080 4.271 4.350 0.002 0.000 0.198 3 E C -0.027 176.567 176.600 -0.010 0.000 1.046 3 E CA 0.321 56.674 56.400 -0.078 0.000 0.870 3 E CB -0.227 29.438 29.700 -0.058 0.000 0.818 3 E HN 0.274 nan 8.360 nan 0.000 0.527 4 N N 0.924 119.623 118.700 -0.001 0.000 2.499 4 N HA 0.071 4.812 4.740 0.002 0.000 0.281 4 N C 0.894 176.492 175.510 0.147 0.000 1.098 4 N CA -0.176 52.930 53.050 0.093 0.000 0.979 4 N CB 1.058 39.631 38.487 0.144 0.000 1.121 4 N HN -0.052 nan 8.380 nan 0.000 0.466 5 L N 3.304 124.576 121.223 0.081 0.000 2.079 5 L HA -0.170 4.171 4.340 0.002 0.000 0.210 5 L C 0.456 177.290 176.870 -0.061 0.000 1.081 5 L CA 1.446 56.249 54.840 -0.061 0.000 0.752 5 L CB -0.126 41.712 42.059 -0.367 0.000 0.896 5 L HN 0.773 nan 8.230 nan 0.000 0.433 6 Y N -1.795 118.613 120.300 0.179 0.000 2.470 6 Y HA 0.047 4.598 4.550 0.001 0.000 0.284 6 Y C 0.480 176.434 175.900 0.090 0.000 1.188 6 Y CA -1.088 57.094 58.100 0.137 0.000 1.269 6 Y CB -0.576 37.929 38.460 0.074 0.000 1.094 6 Y HN 0.014 nan 8.280 nan 0.000 0.518 7 F N 2.389 122.296 119.950 -0.072 0.000 2.604 7 F HA -0.182 4.346 4.527 0.000 0.000 0.390 7 F C 1.741 177.424 175.800 -0.194 0.000 1.053 7 F CA -0.248 57.587 58.000 -0.275 0.000 1.256 7 F CB 0.819 39.365 39.000 -0.756 0.000 0.996 7 F HN 0.124 nan 8.300 nan 0.000 0.564 8 Q N 5.035 124.428 119.800 -0.678 0.000 2.197 8 Q HA -0.089 4.252 4.340 0.002 0.000 0.207 8 Q C 2.217 177.873 176.000 -0.574 0.000 0.984 8 Q CA 2.185 57.678 55.803 -0.517 0.000 0.869 8 Q CB -0.765 27.706 28.738 -0.444 0.000 0.906 8 Q HN 0.924 nan 8.270 nan 0.000 0.426 9 G N -0.977 107.128 108.800 -1.159 0.000 2.442 9 G HA2 -0.297 3.664 3.960 0.002 0.000 0.219 9 G HA3 -0.297 3.664 3.960 0.002 0.000 0.219 9 G C 1.013 175.931 174.900 0.031 0.000 1.141 9 G CA 1.126 45.972 45.100 -0.423 0.000 0.763 9 G HN 0.630 nan 8.290 nan 0.000 0.554 10 H N -0.565 118.547 119.070 0.070 0.000 2.353 10 H HA -0.012 4.545 4.556 0.002 0.000 0.300 10 H C 2.759 178.096 175.328 0.015 0.000 1.090 10 H CA 1.039 57.133 56.048 0.077 0.000 1.327 10 H CB 0.004 29.828 29.762 0.102 0.000 1.383 10 H HN 0.196 nan 8.280 nan 0.000 0.508 11 M N 0.765 120.432 119.600 0.112 0.000 2.229 11 M HA -0.136 4.345 4.480 0.002 0.000 0.264 11 M C 1.300 177.618 176.300 0.029 0.000 1.063 11 M CA 1.037 56.373 55.300 0.059 0.000 1.114 11 M CB -0.522 32.097 32.600 0.031 0.000 1.387 11 M HN 0.256 nan 8.290 nan 0.000 0.420 12 D N 0.466 120.864 120.400 -0.003 0.000 2.117 12 D HA -0.097 4.544 4.640 0.002 0.000 0.197 12 D C 2.298 178.618 176.300 0.032 0.000 0.987 12 D CA 1.019 55.018 54.000 -0.001 0.000 0.829 12 D CB -0.280 40.502 40.800 -0.029 0.000 0.961 12 D HN 0.155 nan 8.370 nan 0.000 0.460 13 V N 1.133 121.078 119.914 0.051 0.000 2.287 13 V HA -0.228 3.893 4.120 0.002 0.000 0.248 13 V C 2.652 178.779 176.094 0.054 0.000 1.053 13 V CA 1.197 63.528 62.300 0.051 0.000 1.027 13 V CB -0.495 31.358 31.823 0.051 0.000 0.646 13 V HN 0.212 nan 8.190 nan 0.000 0.447 14 L N 0.859 122.113 121.223 0.052 0.000 2.046 14 L HA -0.156 4.185 4.340 0.002 0.000 0.208 14 L C 2.707 179.609 176.870 0.053 0.000 1.077 14 L CA 1.848 56.717 54.840 0.049 0.000 0.747 14 L CB -0.823 41.262 42.059 0.043 0.000 0.896 14 L HN 0.565 nan 8.230 nan 0.000 0.432 15 S N -0.336 115.393 115.700 0.047 0.000 2.442 15 S HA -0.118 4.353 4.470 0.002 0.000 0.236 15 S C 1.639 176.276 174.600 0.061 0.000 1.007 15 S CA 1.162 59.388 58.200 0.042 0.000 0.965 15 S CB -0.597 62.620 63.200 0.029 0.000 0.773 15 S HN 0.405 nan 8.310 nan 0.000 0.504 16 V N -2.464 117.505 119.914 0.091 0.000 3.621 16 V HA 0.639 4.760 4.120 0.002 0.000 0.263 16 V C 2.275 178.527 176.094 0.263 0.000 1.272 16 V CA 0.331 62.724 62.300 0.154 0.000 1.080 16 V CB -0.617 31.297 31.823 0.152 0.000 0.816 16 V HN 0.420 nan 8.190 nan 0.000 0.451 17 A N 1.665 124.606 122.820 0.201 0.000 2.014 17 A HA 0.191 4.512 4.320 0.002 0.000 0.218 17 A C 2.307 180.015 177.584 0.207 0.000 1.163 17 A CA 1.530 53.724 52.037 0.262 0.000 0.652 17 A CB -1.279 17.802 19.000 0.133 0.000 0.808 17 A HN 0.734 nan 8.150 nan 0.000 0.449 18 G N 1.004 109.856 108.800 0.087 0.000 2.681 18 G HA2 -0.299 3.662 3.960 0.002 0.000 0.220 18 G HA3 -0.299 3.662 3.960 0.002 0.000 0.220 18 G C -0.188 174.676 174.900 -0.061 0.000 1.210 18 G CA 1.561 46.667 45.100 0.011 0.000 0.783 18 G HN 0.504 nan 8.290 nan 0.000 0.609 19 P HA -0.056 nan 4.420 nan 0.000 0.216 19 P C 1.430 178.497 177.300 -0.388 0.000 1.150 19 P CA 1.005 63.879 63.100 -0.376 0.000 0.837 19 P CB -0.165 31.151 31.700 -0.640 0.000 0.786 20 F N -1.824 118.128 119.950 0.002 0.000 2.206 20 F HA 0.008 4.536 4.527 0.002 0.000 0.298 20 F C 2.407 178.206 175.800 -0.001 0.000 1.090 20 F CA 1.079 59.081 58.000 0.002 0.000 1.323 20 F CB -1.290 37.713 39.000 0.005 0.000 1.028 20 F HN -0.196 nan 8.300 nan 0.000 0.492 21 M N -0.240 119.444 119.600 0.141 0.000 2.175 21 M HA -0.152 4.329 4.480 0.002 0.000 0.264 21 M C 2.193 178.513 176.300 0.032 0.000 1.063 21 M CA 1.594 56.939 55.300 0.076 0.000 1.119 21 M CB -0.389 32.243 32.600 0.054 0.000 1.377 21 M HN 0.011 nan 8.290 nan 0.000 0.415 22 R N -0.266 120.234 120.500 0.001 0.000 2.075 22 R HA -0.117 4.224 4.340 0.002 0.000 0.232 22 R C 2.316 178.611 176.300 -0.007 0.000 1.126 22 R CA 1.393 57.484 56.100 -0.015 0.000 0.963 22 R CB -0.499 29.776 30.300 -0.041 0.000 0.858 22 R HN 0.361 nan 8.270 nan 0.000 0.435 23 R N 1.014 121.510 120.500 -0.006 0.000 2.073 23 R HA -0.154 4.187 4.340 0.002 0.000 0.234 23 R C 2.237 178.553 176.300 0.027 0.000 1.134 23 R CA 1.359 57.465 56.100 0.009 0.000 0.952 23 R CB -0.337 29.978 30.300 0.025 0.000 0.850 23 R HN 0.135 nan 8.270 nan 0.000 0.433 24 L N 0.792 122.042 121.223 0.045 0.000 2.083 24 L HA -0.156 4.185 4.340 0.002 0.000 0.209 24 L C 2.306 179.187 176.870 0.017 0.000 1.083 24 L CA 1.742 56.603 54.840 0.035 0.000 0.752 24 L CB -0.471 41.616 42.059 0.046 0.000 0.899 24 L HN 0.346 nan 8.230 nan 0.000 0.433 25 M N -1.394 118.215 119.600 0.014 0.000 2.117 25 M HA -0.186 4.295 4.480 0.002 0.000 0.262 25 M C 2.142 178.445 176.300 0.004 0.000 1.065 25 M CA 1.801 57.105 55.300 0.007 0.000 1.114 25 M CB -0.604 31.999 32.600 0.004 0.000 1.361 25 M HN 0.319 nan 8.290 nan 0.000 0.408 26 L N 0.520 121.745 121.223 0.003 0.000 2.056 26 L HA -0.169 4.172 4.340 0.002 0.000 0.207 26 L C 2.316 179.188 176.870 0.003 0.000 1.078 26 L CA 1.428 56.269 54.840 0.001 0.000 0.749 26 L CB -1.013 41.045 42.059 -0.002 0.000 0.901 26 L HN 0.388 nan 8.230 nan 0.000 0.433 27 L N -0.872 120.355 121.223 0.006 0.000 2.240 27 L HA -0.126 4.215 4.340 0.002 0.000 0.211 27 L C 2.595 179.467 176.870 0.004 0.000 1.106 27 L CA 1.188 56.031 54.840 0.006 0.000 0.793 27 L CB -0.285 41.779 42.059 0.009 0.000 0.927 27 L HN 0.352 nan 8.230 nan 0.000 0.446 28 S N -1.157 114.545 115.700 0.003 0.000 2.456 28 S HA 0.108 4.579 4.470 0.002 0.000 0.224 28 S C 1.657 176.260 174.600 0.005 0.000 1.035 28 S CA 0.570 58.772 58.200 0.003 0.000 0.940 28 S CB 0.541 63.741 63.200 -0.000 0.000 0.799 28 S HN 0.448 nan 8.310 nan 0.000 0.508 29 G N 0.766 109.568 108.800 0.003 0.000 2.159 29 G HA2 -0.167 3.795 3.960 0.002 0.000 0.256 29 G HA3 -0.167 3.795 3.960 0.002 0.000 0.256 29 G C -0.208 174.694 174.900 0.003 0.000 0.977 29 G CA 0.425 45.527 45.100 0.003 0.000 0.652 29 G HN 0.571 nan 8.290 nan 0.000 0.531 30 E N -0.027 120.175 120.200 0.003 0.000 2.359 30 E HA 0.529 4.880 4.350 0.002 0.000 0.266 30 E C -0.009 176.591 176.600 -0.001 0.000 0.920 30 E CA -0.534 55.867 56.400 0.002 0.000 0.788 30 E CB 0.854 30.556 29.700 0.003 0.000 1.279 30 E HN 0.065 nan 8.360 nan 0.000 0.438 31 T N 0.863 115.415 114.554 -0.003 0.000 2.908 31 T HA 0.152 4.503 4.350 0.002 0.000 0.301 31 T C 0.192 174.888 174.700 -0.006 0.000 1.019 31 T CA -0.005 62.092 62.100 -0.005 0.000 1.152 31 T CB 0.140 69.003 68.868 -0.008 0.000 0.966 31 T HN 0.077 nan 8.240 nan 0.000 0.540 32 V N 5.817 125.729 119.914 -0.003 0.000 2.427 32 V HA 0.414 4.535 4.120 0.002 0.000 0.286 32 V C 0.195 176.285 176.094 -0.006 0.000 1.034 32 V CA -0.869 61.430 62.300 -0.002 0.000 0.893 32 V CB 1.497 33.325 31.823 0.008 0.000 0.982 32 V HN 0.811 nan 8.190 nan 0.000 0.452 33 N N 2.688 121.381 118.700 -0.012 0.000 2.240 33 N HA 0.646 5.387 4.740 0.002 0.000 0.302 33 N C -1.402 174.092 175.510 -0.026 0.000 1.106 33 N CA -0.394 52.644 53.050 -0.020 0.000 0.778 33 N CB 2.694 41.164 38.487 -0.028 0.000 1.431 33 N HN 0.332 nan 8.380 nan 0.000 0.479 34 V N 0.863 120.758 119.914 -0.032 0.000 2.487 34 V HA 0.766 4.887 4.120 0.002 0.000 0.298 34 V C -0.331 175.721 176.094 -0.070 0.000 1.028 34 V CA -0.615 61.659 62.300 -0.044 0.000 0.860 34 V CB 1.285 33.093 31.823 -0.026 0.000 0.991 34 V HN 0.854 nan 8.190 nan 0.000 0.427 35 A N 5.396 128.159 122.820 -0.094 0.000 2.423 35 A HA 1.044 5.365 4.320 0.002 0.000 0.304 35 A C -1.037 176.446 177.584 -0.168 0.000 1.104 35 A CA -0.566 51.398 52.037 -0.123 0.000 0.757 35 A CB 1.771 20.705 19.000 -0.110 0.000 1.313 35 A HN 1.030 nan 8.150 nan 0.000 0.423 36 I N -2.201 118.235 120.570 -0.223 0.000 3.042 36 I HA 0.763 4.934 4.170 0.002 0.000 0.310 36 I C -0.296 175.682 176.117 -0.232 0.000 1.117 36 I CA -1.029 60.090 61.300 -0.301 0.000 1.003 36 I CB 1.850 39.453 38.000 -0.662 0.000 1.228 36 I HN 0.665 nan 8.210 nan 0.000 0.443 37 R N 2.892 123.281 120.500 -0.184 0.000 2.234 37 R HA 0.506 4.847 4.340 0.002 0.000 0.324 37 R C -0.918 175.328 176.300 -0.090 0.000 1.054 37 R CA -0.059 55.971 56.100 -0.116 0.000 0.912 37 R CB 0.306 30.554 30.300 -0.086 0.000 1.030 37 R HN 0.912 nan 8.270 nan 0.000 0.455 38 N N 2.969 121.625 118.700 -0.073 0.000 2.455 38 N HA 0.162 4.903 4.740 0.002 0.000 0.285 38 N C -0.604 174.886 175.510 -0.033 0.000 1.080 38 N CA 0.394 53.419 53.050 -0.042 0.000 0.932 38 N CB 1.836 40.292 38.487 -0.051 0.000 1.610 38 N HN 0.817 nan 8.380 nan 0.000 0.493 39 G N 3.238 112.026 108.800 -0.020 0.000 2.273 39 G HA2 -0.310 3.651 3.960 0.002 0.000 0.280 39 G HA3 -0.310 3.651 3.960 0.002 0.000 0.280 39 G C 0.291 175.185 174.900 -0.011 0.000 1.047 39 G CA 0.546 45.639 45.100 -0.012 0.000 0.869 39 G HN 0.899 nan 8.290 nan 0.000 0.502 40 N N -1.023 117.667 118.700 -0.017 0.000 2.714 40 N HA -0.158 4.583 4.740 0.002 0.000 0.250 40 N C 0.253 175.759 175.510 -0.007 0.000 1.117 40 N CA 2.148 55.191 53.050 -0.012 0.000 0.719 40 N CB -0.682 37.803 38.487 -0.004 0.000 1.081 40 N HN 0.931 nan 8.380 nan 0.000 0.557 41 E N -0.881 119.305 120.200 -0.023 0.000 2.433 41 E HA 0.729 5.080 4.350 0.002 0.000 0.273 41 E C -0.740 175.822 176.600 -0.063 0.000 0.950 41 E CA -0.848 55.532 56.400 -0.032 0.000 0.796 41 E CB 1.582 31.267 29.700 -0.025 0.000 1.330 41 E HN 0.183 nan 8.360 nan 0.000 0.455 42 A N 1.286 124.056 122.820 -0.083 0.000 2.260 42 A HA 0.527 4.848 4.320 0.002 0.000 0.308 42 A C -0.665 176.859 177.584 -0.099 0.000 1.254 42 A CA -0.467 51.508 52.037 -0.103 0.000 0.874 42 A CB 0.456 19.387 19.000 -0.114 0.000 1.153 42 A HN 0.250 nan 8.150 nan 0.000 0.527 43 V N 4.158 124.004 119.914 -0.112 0.000 2.459 43 V HA 0.275 4.396 4.120 0.002 0.000 0.295 43 V C 0.095 176.126 176.094 -0.105 0.000 1.029 43 V CA -0.518 61.721 62.300 -0.102 0.000 0.874 43 V CB 1.585 33.342 31.823 -0.111 0.000 0.985 43 V HN 0.778 nan 8.190 nan 0.000 0.438 44 L N 6.106 127.283 121.223 -0.077 0.000 2.369 44 L HA 0.307 4.648 4.340 0.002 0.000 0.279 44 L C 1.021 177.852 176.870 -0.065 0.000 1.108 44 L CA 0.247 55.048 54.840 -0.065 0.000 0.852 44 L CB 0.386 42.418 42.059 -0.044 0.000 1.169 44 L HN 0.782 nan 8.230 nan 0.000 0.452 45 I N -0.684 119.844 120.570 -0.070 0.000 4.187 45 I HA 0.432 4.603 4.170 0.002 0.000 0.326 45 I C 0.748 176.849 176.117 -0.026 0.000 1.302 45 I CA -0.108 61.157 61.300 -0.057 0.000 1.196 45 I CB 0.744 38.697 38.000 -0.079 0.000 1.095 45 I HN 0.478 nan 8.210 nan 0.000 0.411 46 G N 1.285 110.069 108.800 -0.026 0.000 2.638 46 G HA2 0.648 4.609 3.960 0.002 0.000 0.302 46 G HA3 0.648 4.609 3.960 0.002 0.000 0.302 46 G C -1.850 173.044 174.900 -0.010 0.000 1.365 46 G CA -0.360 44.734 45.100 -0.009 0.000 0.987 46 G HN 0.211 nan 8.290 nan 0.000 0.495 47 Q N 0.388 120.186 119.800 -0.003 0.000 2.386 47 Q HA 0.514 4.855 4.340 0.002 0.000 0.274 47 Q C -2.334 173.666 176.000 0.000 0.000 1.011 47 Q CA -0.836 54.965 55.803 -0.004 0.000 0.867 47 Q CB 2.706 31.439 28.738 -0.008 0.000 1.409 47 Q HN 0.553 nan 8.270 nan 0.000 0.395 48 L N 3.039 124.262 121.223 0.000 0.000 2.415 48 L HA 0.475 4.816 4.340 0.002 0.000 0.268 48 L C -1.080 175.789 176.870 -0.001 0.000 0.984 48 L CA 0.073 54.914 54.840 0.001 0.000 0.853 48 L CB 1.740 43.801 42.059 0.003 0.000 1.215 48 L HN 0.653 nan 8.230 nan 0.000 0.419 49 E N 2.939 123.137 120.200 -0.003 0.000 2.390 49 E HA 0.294 4.645 4.350 0.002 0.000 0.261 49 E C 0.160 176.758 176.600 -0.003 0.000 1.076 49 E CA -0.315 56.083 56.400 -0.004 0.000 0.905 49 E CB 0.871 30.568 29.700 -0.004 0.000 0.984 49 E HN 0.820 nan 8.360 nan 0.000 0.427 50 C N 1.325 120.624 119.300 -0.003 0.000 2.560 50 C HA 0.265 4.726 4.460 0.002 0.000 0.334 50 C C 1.381 176.369 174.990 -0.003 0.000 1.404 50 C CA -0.694 58.323 59.018 -0.002 0.000 2.410 50 C CB 0.383 28.122 27.740 -0.002 0.000 2.268 50 C HN 0.682 nan 8.230 nan 0.000 0.673 51 K N 0.545 120.943 120.400 -0.003 0.000 2.305 51 K HA 0.061 4.382 4.320 0.002 0.000 0.199 51 K C 1.108 177.706 176.600 -0.003 0.000 1.047 51 K CA 0.552 56.838 56.287 -0.003 0.000 0.976 51 K CB -0.710 31.788 32.500 -0.003 0.000 0.765 51 K HN 0.670 nan 8.250 nan 0.000 0.474 52 S N 1.090 116.788 115.700 -0.003 0.000 2.562 52 S HA 0.092 4.563 4.470 0.002 0.000 0.281 52 S C 1.387 175.985 174.600 -0.003 0.000 1.333 52 S CA -0.282 57.917 58.200 -0.002 0.000 1.052 52 S CB 0.441 63.640 63.200 -0.002 0.000 0.884 52 S HN 0.108 nan 8.310 nan 0.000 0.506 53 M N 3.426 123.024 119.600 -0.003 0.000 2.358 53 M HA 0.005 4.486 4.480 0.002 0.000 0.264 53 M C 0.654 176.951 176.300 -0.004 0.000 1.064 53 M CA 0.787 56.085 55.300 -0.004 0.000 1.093 53 M CB -0.212 32.386 32.600 -0.003 0.000 1.401 53 M HN 0.457 nan 8.290 nan 0.000 0.440 54 V N 2.242 122.153 119.914 -0.004 0.000 2.417 54 V HA 0.573 4.694 4.120 0.002 0.000 0.291 54 V C -0.333 175.758 176.094 -0.005 0.000 1.024 54 V CA -0.445 61.852 62.300 -0.005 0.000 0.861 54 V CB 1.264 33.084 31.823 -0.004 0.000 0.985 54 V HN 0.569 nan 8.190 nan 0.000 0.436 55 R N 4.120 124.616 120.500 -0.008 0.000 2.944 55 R HA 0.489 4.830 4.340 0.002 0.000 0.270 55 R C -1.261 175.031 176.300 -0.013 0.000 0.989 55 R CA -0.947 55.148 56.100 -0.008 0.000 0.853 55 R CB 0.944 31.241 30.300 -0.007 0.000 1.430 55 R HN 0.715 nan 8.270 nan 0.000 0.450 56 M N 1.318 120.909 119.600 -0.014 0.000 2.146 56 M HA 0.445 4.926 4.480 0.002 0.000 0.357 56 M C -0.625 175.665 176.300 -0.018 0.000 1.261 56 M CA -0.202 55.085 55.300 -0.021 0.000 1.106 56 M CB 0.947 33.533 32.600 -0.022 0.000 1.612 56 M HN 0.671 nan 8.290 nan 0.000 0.470 57 C N 2.997 122.285 119.300 -0.021 0.000 3.246 57 C HA 0.869 5.330 4.460 0.002 0.000 0.204 57 C C 0.489 175.469 174.990 -0.016 0.000 1.879 57 C CA -0.839 58.169 59.018 -0.016 0.000 1.318 57 C CB -1.536 26.196 27.740 -0.012 0.000 2.288 57 C HN 1.103 nan 8.230 nan 0.000 0.530 58 A N 2.910 125.718 122.820 -0.019 0.000 2.401 58 A HA 0.694 5.016 4.320 0.002 0.000 0.259 58 A C -1.730 175.848 177.584 -0.011 0.000 1.103 58 A CA -0.653 51.374 52.037 -0.016 0.000 0.789 58 A CB 0.147 19.137 19.000 -0.017 0.000 1.035 58 A HN 0.610 nan 8.150 nan 0.000 0.491 59 P HA 0.151 nan 4.420 nan 0.000 0.272 59 P C -0.329 176.967 177.300 -0.007 0.000 1.223 59 P CA -0.409 62.689 63.100 -0.004 0.000 0.784 59 P CB 0.569 32.269 31.700 -0.000 0.000 0.923 60 L N 1.757 122.977 121.223 -0.005 0.000 2.485 60 L HA 0.263 4.604 4.340 0.002 0.000 0.275 60 L C 1.634 178.498 176.870 -0.010 0.000 1.207 60 L CA 2.271 57.106 54.840 -0.009 0.000 0.855 60 L CB -0.773 41.284 42.059 -0.002 0.000 1.114 60 L HN 0.881 nan 8.230 nan 0.000 0.485 61 G N 1.864 110.650 108.800 -0.023 0.000 2.213 61 G HA2 -0.257 3.704 3.960 0.002 0.000 0.236 61 G HA3 -0.257 3.704 3.960 0.002 0.000 0.236 61 G C 0.521 175.407 174.900 -0.023 0.000 0.991 61 G CA 0.158 45.243 45.100 -0.026 0.000 0.629 61 G HN 0.748 nan 8.290 nan 0.000 0.517 62 S N 0.912 116.601 115.700 -0.019 0.000 2.558 62 S HA 0.421 4.893 4.470 0.002 0.000 0.288 62 S C 0.675 175.262 174.600 -0.023 0.000 1.318 62 S CA 0.193 58.386 58.200 -0.012 0.000 1.056 62 S CB 0.547 63.742 63.200 -0.008 0.000 0.853 62 S HN 0.516 nan 8.310 nan 0.000 0.505 63 R N 2.247 122.738 120.500 -0.015 0.000 2.343 63 R HA 0.516 4.857 4.340 0.002 0.000 0.320 63 R C -0.769 175.507 176.300 -0.040 0.000 0.956 63 R CA -0.418 55.664 56.100 -0.029 0.000 0.836 63 R CB 0.769 31.060 30.300 -0.015 0.000 1.151 63 R HN 0.473 nan 8.270 nan 0.000 0.450 64 L N 3.684 124.854 121.223 -0.088 0.000 2.322 64 L HA 0.617 4.958 4.340 0.002 0.000 0.269 64 L C -2.080 174.648 176.870 -0.237 0.000 1.012 64 L CA -2.643 52.081 54.840 -0.194 0.000 0.815 64 L CB 1.667 43.602 42.059 -0.207 0.000 1.295 64 L HN 0.343 nan 8.230 nan 0.000 0.438 65 P HA 0.049 nan 4.420 nan 0.000 0.276 65 P C 0.294 177.471 177.300 -0.205 0.000 1.235 65 P CA -0.435 62.520 63.100 -0.242 0.000 0.772 65 P CB 1.419 32.923 31.700 -0.326 0.000 0.871 66 L N 3.157 124.368 121.223 -0.020 0.000 2.141 66 L HA -0.144 4.197 4.340 0.002 0.000 0.209 66 L C 2.408 179.290 176.870 0.021 0.000 1.094 66 L CA 1.885 56.719 54.840 -0.010 0.000 0.763 66 L CB -1.774 40.302 42.059 0.028 0.000 0.908 66 L HN 0.593 nan 8.230 nan 0.000 0.437 67 H N -2.832 116.227 119.070 -0.018 0.000 2.548 67 H HA 0.328 4.885 4.556 0.002 0.000 0.265 67 H C 1.402 176.738 175.328 0.013 0.000 0.969 67 H CA 0.858 56.912 56.048 0.010 0.000 1.155 67 H CB 0.208 29.993 29.762 0.038 0.000 1.394 67 H HN 0.215 nan 8.280 nan 0.000 0.570 68 A N 0.990 123.497 122.820 -0.522 0.000 2.226 68 A HA 0.213 4.534 4.320 0.002 0.000 0.207 68 A C 1.059 178.467 177.584 -0.293 0.000 1.293 68 A CA 0.286 52.075 52.037 -0.412 0.000 0.968 68 A CB 0.170 18.858 19.000 -0.521 0.000 1.044 68 A HN 0.412 nan 8.150 nan 0.000 0.493 69 S N -1.018 114.483 115.700 -0.333 0.000 2.617 69 S HA 0.535 5.006 4.470 0.002 0.000 0.283 69 S C 1.250 175.782 174.600 -0.115 0.000 1.189 69 S CA 0.063 58.136 58.200 -0.211 0.000 1.036 69 S CB 1.403 64.449 63.200 -0.257 0.000 1.014 69 S HN 0.514 nan 8.310 nan 0.000 0.522 70 G N 1.060 109.817 108.800 -0.070 0.000 2.421 70 G HA2 -0.005 3.956 3.960 0.002 0.000 0.216 70 G HA3 -0.005 3.956 3.960 0.002 0.000 0.216 70 G C 1.530 176.406 174.900 -0.039 0.000 1.171 70 G CA 0.671 45.745 45.100 -0.043 0.000 0.775 70 G HN 1.090 nan 8.290 nan 0.000 0.543 71 A N 0.948 123.733 122.820 -0.059 0.000 1.908 71 A HA 0.082 4.403 4.320 0.002 0.000 0.218 71 A C 2.710 180.240 177.584 -0.089 0.000 1.181 71 A CA 2.288 54.282 52.037 -0.071 0.000 0.627 71 A CB -1.166 17.788 19.000 -0.077 0.000 0.818 71 A HN 0.561 nan 8.150 nan 0.000 0.445 72 G N -0.440 108.299 108.800 -0.102 0.000 2.421 72 G HA2 -0.238 3.723 3.960 0.002 0.000 0.216 72 G HA3 -0.238 3.723 3.960 0.002 0.000 0.216 72 G C 1.652 176.512 174.900 -0.068 0.000 1.171 72 G CA 1.056 46.096 45.100 -0.100 0.000 0.775 72 G HN 0.575 nan 8.290 nan 0.000 0.543 73 K N 0.638 121.016 120.400 -0.036 0.000 2.209 73 K HA 0.038 4.359 4.320 0.002 0.000 0.204 73 K C 2.820 179.444 176.600 0.040 0.000 1.048 73 K CA 0.858 57.160 56.287 0.026 0.000 0.940 73 K CB -0.156 32.378 32.500 0.056 0.000 0.729 73 K HN 0.292 nan 8.250 nan 0.000 0.451 74 A N 1.120 123.931 122.820 -0.015 0.000 2.015 74 A HA -0.065 4.256 4.320 0.002 0.000 0.219 74 A C 1.994 179.309 177.584 -0.447 0.000 1.163 74 A CA 0.974 52.902 52.037 -0.182 0.000 0.646 74 A CB -0.357 18.601 19.000 -0.069 0.000 0.806 74 A HN 0.152 nan 8.150 nan 0.000 0.448 75 L N -0.863 120.205 121.223 -0.259 0.000 2.240 75 L HA -0.025 4.316 4.340 0.002 0.000 0.211 75 L C 2.202 178.941 176.870 -0.217 0.000 1.106 75 L CA 0.540 55.233 54.840 -0.246 0.000 0.793 75 L CB -0.210 41.752 42.059 -0.162 0.000 0.927 75 L HN 0.368 nan 8.230 nan 0.000 0.446 76 L N -1.598 119.529 121.223 -0.160 0.000 2.253 76 L HA -0.111 4.230 4.340 0.002 0.000 0.205 76 L C 2.626 179.474 176.870 -0.038 0.000 1.078 76 L CA 0.434 55.229 54.840 -0.075 0.000 0.805 76 L CB -0.654 41.403 42.059 -0.003 0.000 0.963 76 L HN 0.266 nan 8.230 nan 0.000 0.459 77 Y N 0.276 120.572 120.300 -0.007 0.000 2.315 77 Y HA -0.044 4.508 4.550 0.002 0.000 0.288 77 Y C -0.831 175.087 175.900 0.030 0.000 1.154 77 Y CA 0.178 58.281 58.100 0.005 0.000 1.229 77 Y CB -2.500 35.958 38.460 -0.004 0.000 0.980 77 Y HN 0.182 nan 8.280 nan 0.000 0.540 78 P HA 0.035 nan 4.420 nan 0.000 0.236 78 P C 0.002 177.354 177.300 0.087 0.000 1.177 78 P CA 0.623 63.796 63.100 0.122 0.000 0.773 78 P CB 0.120 31.876 31.700 0.095 0.000 0.878 79 L N -0.653 120.593 121.223 0.037 0.000 2.453 79 L HA 0.379 4.720 4.340 0.002 0.000 0.261 79 L C 0.906 177.799 176.870 0.038 0.000 1.179 79 L CA -1.058 53.799 54.840 0.028 0.000 0.813 79 L CB 0.044 42.105 42.059 0.003 0.000 1.110 79 L HN -0.089 nan 8.230 nan 0.000 0.466 80 A N 0.679 123.515 122.820 0.026 0.000 2.286 80 A HA 0.180 4.502 4.320 0.002 0.000 0.286 80 A C 1.068 178.662 177.584 0.017 0.000 1.097 80 A CA -0.382 51.669 52.037 0.023 0.000 0.821 80 A CB 0.627 19.637 19.000 0.016 0.000 1.076 80 A HN 0.932 nan 8.150 nan 0.000 0.490 81 E N 0.200 120.409 120.200 0.016 0.000 2.086 81 E HA -0.276 4.075 4.350 0.002 0.000 0.200 81 E C 1.632 178.236 176.600 0.006 0.000 1.012 81 E CA 2.028 58.435 56.400 0.011 0.000 0.812 81 E CB -0.009 29.697 29.700 0.009 0.000 0.743 81 E HN 0.763 nan 8.360 nan 0.000 0.453 82 E N 0.482 120.684 120.200 0.004 0.000 2.077 82 E HA -0.247 4.104 4.350 0.002 0.000 0.193 82 E C 1.985 178.584 176.600 -0.002 0.000 0.989 82 E CA 1.380 57.780 56.400 -0.000 0.000 0.800 82 E CB -0.415 29.284 29.700 -0.001 0.000 0.746 82 E HN 0.268 nan 8.360 nan 0.000 0.452 83 E N 0.957 121.156 120.200 -0.001 0.000 2.106 83 E HA -0.112 4.239 4.350 0.002 0.000 0.192 83 E C 1.997 178.594 176.600 -0.005 0.000 0.984 83 E CA 0.428 56.825 56.400 -0.005 0.000 0.806 83 E CB -0.198 29.499 29.700 -0.005 0.000 0.750 83 E HN 0.106 nan 8.360 nan 0.000 0.458 84 L N 0.246 121.469 121.223 -0.000 0.000 2.012 84 L HA -0.143 4.198 4.340 0.002 0.000 0.210 84 L C 2.312 179.180 176.870 -0.004 0.000 1.073 84 L CA 1.675 56.516 54.840 0.001 0.000 0.748 84 L CB -0.975 41.090 42.059 0.011 0.000 0.891 84 L HN 0.328 nan 8.230 nan 0.000 0.431 85 M N -1.407 118.190 119.600 -0.005 0.000 2.117 85 M HA -0.160 4.321 4.480 0.002 0.000 0.262 85 M C 2.357 178.649 176.300 -0.013 0.000 1.065 85 M CA 1.335 56.629 55.300 -0.010 0.000 1.114 85 M CB -1.138 31.457 32.600 -0.008 0.000 1.361 85 M HN 0.217 nan 8.290 nan 0.000 0.408 86 S N 0.936 116.630 115.700 -0.011 0.000 2.368 86 S HA -0.069 4.402 4.470 0.002 0.000 0.225 86 S C 1.969 176.560 174.600 -0.015 0.000 1.030 86 S CA 1.113 59.305 58.200 -0.013 0.000 0.999 86 S CB -0.323 62.870 63.200 -0.012 0.000 0.844 86 S HN 0.388 nan 8.310 nan 0.000 0.459 87 I N 1.345 121.906 120.570 -0.014 0.000 2.202 87 I HA -0.138 4.033 4.170 0.002 0.000 0.242 87 I C 1.872 177.978 176.117 -0.018 0.000 1.091 87 I CA 0.907 62.199 61.300 -0.014 0.000 1.368 87 I CB -0.308 37.686 38.000 -0.011 0.000 1.058 87 I HN 0.237 nan 8.210 nan 0.000 0.410 88 I N 0.391 120.947 120.570 -0.024 0.000 2.493 88 I HA -0.222 3.949 4.170 0.002 0.000 0.254 88 I C 2.458 178.547 176.117 -0.047 0.000 1.160 88 I CA 1.255 62.528 61.300 -0.045 0.000 1.445 88 I CB -1.159 36.811 38.000 -0.051 0.000 1.086 88 I HN 0.272 nan 8.210 nan 0.000 0.433 89 L N 0.936 122.139 121.223 -0.033 0.000 2.131 89 L HA -0.190 4.151 4.340 0.002 0.000 0.210 89 L C 2.395 179.248 176.870 -0.029 0.000 1.092 89 L CA 1.867 56.688 54.840 -0.031 0.000 0.759 89 L CB -0.576 41.469 42.059 -0.022 0.000 0.903 89 L HN 0.208 nan 8.230 nan 0.000 0.435 90 Q N -1.027 118.758 119.800 -0.024 0.000 2.212 90 Q HA -0.034 4.307 4.340 0.002 0.000 0.199 90 Q C 2.153 178.142 176.000 -0.019 0.000 0.950 90 Q CA 1.741 57.532 55.803 -0.019 0.000 0.863 90 Q CB -0.326 28.404 28.738 -0.013 0.000 0.944 90 Q HN 0.745 nan 8.270 nan 0.000 0.465 91 T N -2.814 111.726 114.554 -0.024 0.000 3.031 91 T HA 0.338 4.689 4.350 0.002 0.000 0.254 91 T C 1.072 175.741 174.700 -0.051 0.000 1.060 91 T CA 0.662 62.751 62.100 -0.018 0.000 1.135 91 T CB 0.169 69.040 68.868 0.005 0.000 0.896 91 T HN 0.411 nan 8.240 nan 0.000 0.472 92 G N 1.121 109.866 108.800 -0.092 0.000 2.760 92 G HA2 -0.066 3.895 3.960 0.002 0.000 0.246 92 G HA3 -0.066 3.895 3.960 0.002 0.000 0.246 92 G C -0.602 174.128 174.900 -0.283 0.000 1.359 92 G CA -0.375 44.646 45.100 -0.133 0.000 0.861 92 G HN 0.661 nan 8.290 nan 0.000 0.541 93 L N 0.763 121.791 121.223 -0.325 0.000 2.678 93 L HA 0.322 4.663 4.340 0.002 0.000 0.250 93 L C 0.835 177.565 176.870 -0.234 0.000 1.455 93 L CA -0.431 54.041 54.840 -0.613 0.000 0.823 93 L CB 1.137 42.979 42.059 -0.361 0.000 1.107 93 L HN 0.785 nan 8.230 nan 0.000 0.514 94 Q N 2.086 121.818 119.800 -0.113 0.000 2.283 94 Q HA -0.055 4.286 4.340 0.002 0.000 0.301 94 Q C -0.017 175.908 176.000 -0.125 0.000 1.063 94 Q CA 0.575 56.291 55.803 -0.144 0.000 0.952 94 Q CB 0.820 29.362 28.738 -0.327 0.000 1.166 94 Q HN 0.442 nan 8.270 nan 0.000 0.381 95 Q N 3.478 123.174 119.800 -0.174 0.000 2.294 95 Q HA 0.116 4.457 4.340 0.002 0.000 0.257 95 Q C -0.750 175.127 176.000 -0.205 0.000 0.955 95 Q CA -0.170 55.590 55.803 -0.072 0.000 0.936 95 Q CB 0.550 29.275 28.738 -0.022 0.000 1.188 95 Q HN 0.818 nan 8.270 nan 0.000 0.420 96 F N 0.983 120.985 119.950 0.086 0.000 2.453 96 F HA 0.096 4.623 4.527 0.001 0.000 0.284 96 F C 1.216 177.048 175.800 0.053 0.000 1.065 96 F CA 0.482 58.529 58.000 0.079 0.000 1.411 96 F CB 0.815 39.888 39.000 0.121 0.000 1.131 96 F HN 0.584 nan 8.300 nan 0.000 0.582 97 T N -3.609 111.083 114.554 0.231 0.000 2.804 97 T HA 0.323 4.674 4.350 0.002 0.000 0.290 97 T C -2.310 172.449 174.700 0.099 0.000 1.099 97 T CA -1.695 60.486 62.100 0.136 0.000 1.011 97 T CB 1.498 70.438 68.868 0.120 0.000 1.291 97 T HN -0.307 nan 8.240 nan 0.000 0.523 98 P HA 0.039 nan 4.420 nan 0.000 0.230 98 P C 1.156 178.494 177.300 0.062 0.000 1.158 98 P CA 0.918 64.052 63.100 0.057 0.000 0.769 98 P CB -0.333 31.393 31.700 0.044 0.000 0.807 99 T N -5.435 109.163 114.554 0.074 0.000 3.069 99 T HA 0.089 4.440 4.350 0.002 0.000 0.252 99 T C 0.785 175.537 174.700 0.087 0.000 1.053 99 T CA -0.098 62.045 62.100 0.072 0.000 0.964 99 T CB -1.095 67.813 68.868 0.068 0.000 1.005 99 T HN -0.080 nan 8.240 nan 0.000 0.532 100 T N 3.519 118.142 114.554 0.114 0.000 2.946 100 T HA 0.268 4.619 4.350 0.002 0.000 0.311 100 T C 0.226 175.007 174.700 0.135 0.000 1.063 100 T CA -0.152 62.037 62.100 0.147 0.000 1.139 100 T CB 0.239 69.241 68.868 0.224 0.000 0.994 100 T HN 0.296 nan 8.240 nan 0.000 0.547 101 L N 3.576 124.890 121.223 0.152 0.000 2.361 101 L HA 0.243 4.584 4.340 0.002 0.000 0.278 101 L C 1.163 178.132 176.870 0.165 0.000 1.113 101 L CA -0.362 54.557 54.840 0.133 0.000 0.849 101 L CB 0.628 42.762 42.059 0.125 0.000 1.155 101 L HN 0.606 nan 8.230 nan 0.000 0.452 102 V N -2.036 117.933 119.914 0.092 0.000 3.346 102 V HA 0.307 4.428 4.120 0.002 0.000 0.309 102 V C -0.275 175.822 176.094 0.006 0.000 1.457 102 V CA -0.268 62.064 62.300 0.054 0.000 1.069 102 V CB -0.002 31.846 31.823 0.043 0.000 0.944 102 V HN 0.794 nan 8.190 nan 0.000 0.449 103 D N -1.331 119.076 120.400 0.011 0.000 2.552 103 D HA 0.384 5.025 4.640 0.002 0.000 0.239 103 D C 0.658 176.957 176.300 -0.002 0.000 1.139 103 D CA -0.873 53.123 54.000 -0.006 0.000 0.914 103 D CB 2.020 42.819 40.800 -0.002 0.000 1.461 103 D HN -0.111 nan 8.370 nan 0.000 0.462 104 M N 0.427 120.021 119.600 -0.010 0.000 2.132 104 M HA 0.109 4.590 4.480 0.002 0.000 0.263 104 M C -1.405 174.898 176.300 0.006 0.000 1.065 104 M CA 1.442 56.740 55.300 -0.005 0.000 1.122 104 M CB -1.313 31.281 32.600 -0.011 0.000 1.365 104 M HN 0.345 nan 8.290 nan 0.000 0.411 105 P HA -0.109 nan 4.420 nan 0.000 0.215 105 P C 1.258 178.566 177.300 0.013 0.000 1.153 105 P CA 1.679 64.783 63.100 0.007 0.000 0.853 105 P CB -0.214 31.489 31.700 0.005 0.000 0.788 106 T N -0.355 114.209 114.554 0.017 0.000 2.777 106 T HA -0.086 4.265 4.350 0.002 0.000 0.266 106 T C 1.703 176.422 174.700 0.031 0.000 1.040 106 T CA 0.726 62.840 62.100 0.023 0.000 1.141 106 T CB -0.850 68.035 68.868 0.029 0.000 0.868 106 T HN 0.040 nan 8.240 nan 0.000 0.444 107 L N 0.682 121.927 121.223 0.038 0.000 1.994 107 L HA -0.073 4.268 4.340 0.002 0.000 0.208 107 L C 2.379 179.273 176.870 0.039 0.000 1.071 107 L CA 1.565 56.435 54.840 0.050 0.000 0.745 107 L CB -0.421 41.672 42.059 0.056 0.000 0.892 107 L HN 0.305 nan 8.230 nan 0.000 0.431 108 L N -0.005 121.236 121.223 0.029 0.000 2.042 108 L HA -0.315 4.026 4.340 0.002 0.000 0.210 108 L C 2.693 179.574 176.870 0.018 0.000 1.076 108 L CA 1.748 56.603 54.840 0.025 0.000 0.749 108 L CB -0.548 41.521 42.059 0.017 0.000 0.893 108 L HN 0.327 nan 8.230 nan 0.000 0.432 109 K N 0.246 120.654 120.400 0.013 0.000 2.032 109 K HA -0.270 4.051 4.320 0.002 0.000 0.209 109 K C 1.784 178.382 176.600 -0.004 0.000 1.048 109 K CA 2.174 58.462 56.287 0.003 0.000 0.927 109 K CB -0.112 32.390 32.500 0.005 0.000 0.712 109 K HN 0.176 nan 8.250 nan 0.000 0.441 110 D N 0.203 120.606 120.400 0.005 0.000 2.117 110 D HA -0.134 4.507 4.640 0.002 0.000 0.197 110 D C 1.931 178.221 176.300 -0.016 0.000 0.987 110 D CA 1.097 55.094 54.000 -0.004 0.000 0.829 110 D CB 0.054 40.864 40.800 0.015 0.000 0.961 110 D HN 0.226 nan 8.370 nan 0.000 0.460 111 L N 0.314 121.548 121.223 0.019 0.000 2.093 111 L HA -0.097 4.244 4.340 0.002 0.000 0.208 111 L C 2.471 179.340 176.870 -0.002 0.000 1.085 111 L CA 0.881 55.751 54.840 0.051 0.000 0.755 111 L CB -0.458 41.661 42.059 0.100 0.000 0.904 111 L HN 0.098 nan 8.230 nan 0.000 0.435 112 E N 0.238 120.432 120.200 -0.010 0.000 2.085 112 E HA -0.254 4.097 4.350 0.002 0.000 0.194 112 E C 2.182 178.726 176.600 -0.093 0.000 0.994 112 E CA 1.310 57.690 56.400 -0.033 0.000 0.801 112 E CB -0.136 29.552 29.700 -0.019 0.000 0.743 112 E HN 0.603 nan 8.360 nan 0.000 0.453 113 Q N 0.075 119.814 119.800 -0.102 0.000 2.124 113 Q HA -0.094 4.247 4.340 0.002 0.000 0.202 113 Q C 2.153 177.997 176.000 -0.260 0.000 0.977 113 Q CA 1.373 57.089 55.803 -0.145 0.000 0.850 113 Q CB -0.150 28.521 28.738 -0.110 0.000 0.901 113 Q HN 0.218 nan 8.270 nan 0.000 0.429 114 A N 1.150 123.781 122.820 -0.315 0.000 1.902 114 A HA -0.210 4.111 4.320 0.002 0.000 0.217 114 A C 2.017 179.111 177.584 -0.816 0.000 1.181 114 A CA 1.479 53.174 52.037 -0.571 0.000 0.623 114 A CB -0.469 18.218 19.000 -0.522 0.000 0.818 114 A HN 0.215 nan 8.150 nan 0.000 0.443 115 R N -0.419 119.720 120.500 -0.601 0.000 2.096 115 R HA -0.196 4.146 4.340 0.002 0.000 0.235 115 R C 2.112 178.265 176.300 -0.246 0.000 1.127 115 R CA 1.809 57.675 56.100 -0.391 0.000 0.968 115 R CB -0.175 30.095 30.300 -0.051 0.000 0.861 115 R HN 0.586 nan 8.270 nan 0.000 0.440 116 E N 0.323 120.389 120.200 -0.224 0.000 2.106 116 E HA -0.134 4.217 4.350 0.002 0.000 0.192 116 E C 1.732 178.215 176.600 -0.196 0.000 0.984 116 E CA 1.259 57.562 56.400 -0.161 0.000 0.806 116 E CB -0.092 29.527 29.700 -0.135 0.000 0.750 116 E HN 0.408 nan 8.360 nan 0.000 0.458 117 L N -1.386 119.639 121.223 -0.329 0.000 2.209 117 L HA 0.214 4.555 4.340 0.002 0.000 0.207 117 L C 1.671 178.352 176.870 -0.317 0.000 1.094 117 L CA 0.597 55.185 54.840 -0.421 0.000 0.790 117 L CB -0.085 41.458 42.059 -0.859 0.000 0.932 117 L HN 0.480 nan 8.230 nan 0.000 0.447 118 G N -0.557 108.060 108.800 -0.305 0.000 2.141 118 G HA2 -0.294 3.667 3.960 0.002 0.000 0.231 118 G HA3 -0.294 3.667 3.960 0.002 0.000 0.231 118 G C -0.051 174.905 174.900 0.093 0.000 0.984 118 G CA 0.169 45.244 45.100 -0.041 0.000 0.660 118 G HN 0.448 nan 8.290 nan 0.000 0.525 119 Y N -2.501 117.709 120.300 -0.151 0.000 2.677 119 Y HA 0.792 5.343 4.550 0.002 0.000 0.334 119 Y C -0.521 175.300 175.900 -0.132 0.000 1.196 119 Y CA -0.809 57.256 58.100 -0.059 0.000 1.059 119 Y CB 0.734 39.180 38.460 -0.024 0.000 1.315 119 Y HN 0.466 nan 8.280 nan 0.000 0.455 120 T N 1.060 115.726 114.554 0.187 0.000 2.924 120 T HA 0.802 5.153 4.350 0.002 0.000 0.291 120 T C -1.807 172.939 174.700 0.077 0.000 1.045 120 T CA -0.552 61.587 62.100 0.065 0.000 1.015 120 T CB 1.467 70.402 68.868 0.111 0.000 1.103 120 T HN 0.718 nan 8.240 nan 0.000 0.496 121 V N 3.330 123.225 119.914 -0.031 0.000 2.656 121 V HA 0.571 4.692 4.120 0.002 0.000 0.307 121 V C -1.098 174.923 176.094 -0.121 0.000 1.051 121 V CA -0.829 61.370 62.300 -0.168 0.000 0.893 121 V CB 2.003 33.626 31.823 -0.334 0.000 0.999 121 V HN 0.973 nan 8.190 nan 0.000 0.426 122 D N 3.356 123.674 120.400 -0.136 0.000 2.505 122 D HA 0.292 4.933 4.640 0.002 0.000 0.250 122 D C -0.555 175.708 176.300 -0.061 0.000 1.164 122 D CA -0.506 53.453 54.000 -0.067 0.000 0.870 122 D CB 1.566 42.334 40.800 -0.053 0.000 1.160 122 D HN 0.494 nan 8.370 nan 0.000 0.549 123 K N 3.496 123.894 120.400 -0.003 0.000 2.356 123 K HA 0.200 4.521 4.320 0.002 0.000 0.243 123 K C -0.372 176.268 176.600 0.068 0.000 1.072 123 K CA -0.354 55.976 56.287 0.071 0.000 1.014 123 K CB 0.081 32.677 32.500 0.160 0.000 1.523 123 K HN 0.481 nan 8.250 nan 0.000 0.455 124 E N 1.403 121.632 120.200 0.048 0.000 2.476 124 E HA -0.261 4.091 4.350 0.002 0.000 0.251 124 E C -0.240 176.390 176.600 0.050 0.000 1.130 124 E CA 0.758 57.181 56.400 0.039 0.000 0.736 124 E CB -0.642 29.086 29.700 0.047 0.000 1.298 124 E HN 0.726 nan 8.360 nan 0.000 0.400 125 E N -1.083 119.145 120.200 0.048 0.000 2.385 125 E HA -0.076 4.275 4.350 0.002 0.000 0.194 125 E C 1.608 178.264 176.600 0.094 0.000 1.013 125 E CA 0.582 57.023 56.400 0.069 0.000 0.866 125 E CB 0.135 29.859 29.700 0.040 0.000 0.832 125 E HN 0.326 nan 8.360 nan 0.000 0.500 126 H N -0.536 118.464 119.070 -0.118 0.000 2.373 126 H HA 0.247 4.804 4.556 0.002 0.000 0.290 126 H C -0.228 174.983 175.328 -0.194 0.000 0.989 126 H CA 0.550 56.412 56.048 -0.310 0.000 1.250 126 H CB 0.555 30.078 29.762 -0.398 0.000 1.477 126 H HN -0.186 nan 8.280 nan 0.000 0.551 127 V N 2.339 122.106 119.914 -0.245 0.000 2.531 127 V HA 0.292 4.413 4.120 0.002 0.000 0.301 127 V C -0.245 175.796 176.094 -0.089 0.000 1.034 127 V CA -1.093 61.058 62.300 -0.249 0.000 0.865 127 V CB 2.072 33.668 31.823 -0.379 0.000 0.995 127 V HN 0.071 nan 8.190 nan 0.000 0.424 128 V N 4.376 124.267 119.914 -0.039 0.000 2.673 128 V HA 0.381 4.502 4.120 0.002 0.000 0.303 128 V C 1.509 177.592 176.094 -0.018 0.000 1.046 128 V CA 1.663 63.959 62.300 -0.007 0.000 1.126 128 V CB 0.473 32.301 31.823 0.008 0.000 0.934 128 V HN 1.367 nan 8.190 nan 0.000 0.487 129 G N 3.603 112.402 108.800 -0.001 0.000 2.159 129 G HA2 -0.221 3.740 3.960 0.002 0.000 0.256 129 G HA3 -0.221 3.740 3.960 0.002 0.000 0.256 129 G C -0.452 174.446 174.900 -0.004 0.000 0.977 129 G CA 0.305 45.405 45.100 -0.000 0.000 0.652 129 G HN 0.841 nan 8.290 nan 0.000 0.531 130 L N 1.000 122.214 121.223 -0.013 0.000 2.349 130 L HA 0.682 5.023 4.340 0.002 0.000 0.278 130 L C -0.328 176.544 176.870 0.003 0.000 0.996 130 L CA -0.950 53.879 54.840 -0.018 0.000 0.825 130 L CB 1.226 43.247 42.059 -0.063 0.000 1.243 130 L HN 0.232 nan 8.230 nan 0.000 0.412 131 N N 3.688 122.401 118.700 0.023 0.000 2.417 131 N HA 0.721 5.462 4.740 0.002 0.000 0.300 131 N C -1.494 174.004 175.510 -0.020 0.000 1.102 131 N CA -0.719 52.347 53.050 0.026 0.000 0.886 131 N CB 1.558 40.115 38.487 0.116 0.000 1.203 131 N HN 0.491 nan 8.380 nan 0.000 0.496 132 C N 1.882 121.140 119.300 -0.069 0.000 2.698 132 C HA 0.586 5.047 4.460 0.002 0.000 0.309 132 C C -0.514 174.402 174.990 -0.124 0.000 1.186 132 C CA -0.702 58.272 59.018 -0.072 0.000 1.474 132 C CB 0.415 28.124 27.740 -0.051 0.000 2.020 132 C HN 0.611 nan 8.230 nan 0.000 0.474 133 I N 2.547 123.056 120.570 -0.101 0.000 2.499 133 I HA 0.699 4.870 4.170 0.002 0.000 0.288 133 I C 0.039 176.133 176.117 -0.038 0.000 1.048 133 I CA -0.014 61.221 61.300 -0.107 0.000 1.062 133 I CB 1.563 39.464 38.000 -0.164 0.000 1.238 133 I HN 0.821 nan 8.210 nan 0.000 0.426 134 A N 4.114 126.950 122.820 0.027 0.000 2.566 134 A HA 0.914 5.235 4.320 0.002 0.000 0.292 134 A C -1.108 176.561 177.584 0.142 0.000 1.112 134 A CA -0.605 51.461 52.037 0.048 0.000 0.707 134 A CB 2.326 21.336 19.000 0.016 0.000 1.302 134 A HN 0.534 nan 8.150 nan 0.000 0.409 135 S N -0.964 114.800 115.700 0.105 0.000 2.541 135 S HA 0.685 5.156 4.470 0.002 0.000 0.271 135 S C -0.459 174.138 174.600 -0.005 0.000 1.133 135 S CA 0.158 58.464 58.200 0.176 0.000 0.876 135 S CB 1.472 64.778 63.200 0.176 0.000 1.105 135 S HN 2.119 nan 8.310 nan 0.000 0.470 136 A N 3.435 126.190 122.820 -0.108 0.000 2.388 136 A HA 0.654 4.975 4.320 0.002 0.000 0.257 136 A C -0.368 176.900 177.584 -0.528 0.000 1.095 136 A CA -0.240 51.511 52.037 -0.478 0.000 0.791 136 A CB -0.162 18.303 19.000 -0.892 0.000 1.029 136 A HN 0.781 nan 8.150 nan 0.000 0.489 137 I N 1.894 122.172 120.570 -0.488 0.000 2.354 137 I HA 0.397 4.568 4.170 0.002 0.000 0.292 137 I C -0.929 174.960 176.117 -0.381 0.000 0.989 137 I CA -0.179 60.934 61.300 -0.311 0.000 1.188 137 I CB 1.048 38.953 38.000 -0.158 0.000 1.342 137 I HN 0.658 nan 8.210 nan 0.000 0.457 138 Y N 3.280 123.567 120.300 -0.023 0.000 2.587 138 Y HA 0.413 4.964 4.550 0.002 0.000 0.337 138 Y C 0.084 175.984 175.900 -0.000 0.000 1.065 138 Y CA -1.097 56.997 58.100 -0.011 0.000 1.126 138 Y CB 0.994 39.449 38.460 -0.008 0.000 1.279 138 Y HN 0.579 nan 8.280 nan 0.000 0.489 139 D N -1.421 119.097 120.400 0.197 0.000 2.539 139 D HA 0.088 4.729 4.640 0.002 0.000 0.280 139 D C 0.283 176.635 176.300 0.088 0.000 1.208 139 D CA -0.316 53.754 54.000 0.116 0.000 1.088 139 D CB 0.314 41.175 40.800 0.102 0.000 1.149 139 D HN 0.447 nan 8.370 nan 0.000 0.596 140 D N -1.199 119.235 120.400 0.057 0.000 2.221 140 D HA -0.109 4.532 4.640 0.002 0.000 0.204 140 D C 1.781 178.094 176.300 0.022 0.000 0.982 140 D CA 1.501 55.521 54.000 0.034 0.000 0.857 140 D CB 0.086 40.903 40.800 0.028 0.000 0.934 140 D HN 0.356 nan 8.370 nan 0.000 0.475 141 V N -3.698 116.234 119.914 0.030 0.000 3.649 141 V HA 0.447 4.568 4.120 0.002 0.000 0.275 141 V C 1.419 177.514 176.094 0.002 0.000 1.281 141 V CA 0.584 62.893 62.300 0.016 0.000 1.143 141 V CB 0.155 31.993 31.823 0.024 0.000 0.892 141 V HN 0.182 nan 8.190 nan 0.000 0.441 142 G N 1.079 109.883 108.800 0.006 0.000 2.141 142 G HA2 -0.218 3.743 3.960 0.002 0.000 0.231 142 G HA3 -0.218 3.743 3.960 0.002 0.000 0.231 142 G C 0.213 175.146 174.900 0.055 0.000 0.984 142 G CA 0.337 45.401 45.100 -0.060 0.000 0.660 142 G HN 1.369 nan 8.290 nan 0.000 0.525 143 S N -0.891 114.894 115.700 0.143 0.000 2.554 143 S HA 0.700 5.171 4.470 0.002 0.000 0.278 143 S C 0.465 175.225 174.600 0.267 0.000 1.242 143 S CA -0.060 58.245 58.200 0.176 0.000 1.051 143 S CB 2.404 65.660 63.200 0.092 0.000 0.986 143 S HN 1.657 nan 8.310 nan 0.000 0.502 144 V N 4.221 124.243 119.914 0.181 0.000 2.508 144 V HA 0.359 4.480 4.120 0.002 0.000 0.281 144 V C 0.753 176.810 176.094 -0.061 0.000 1.041 144 V CA 0.427 62.675 62.300 -0.086 0.000 1.016 144 V CB 0.770 32.443 31.823 -0.250 0.000 0.984 144 V HN 1.143 nan 8.190 nan 0.000 0.478 145 V N 3.679 123.549 119.914 -0.073 0.000 3.604 145 V HA 0.864 4.985 4.120 0.002 0.000 0.277 145 V C 0.461 176.537 176.094 -0.029 0.000 1.399 145 V CA 0.672 62.979 62.300 0.012 0.000 1.034 145 V CB -0.347 31.535 31.823 0.097 0.000 0.824 145 V HN 1.441 nan 8.190 nan 0.000 0.439 146 A N -0.283 122.463 122.820 -0.124 0.000 2.467 146 A HA 0.976 5.297 4.320 0.002 0.000 0.301 146 A C -1.073 176.396 177.584 -0.191 0.000 1.126 146 A CA -0.210 51.742 52.037 -0.142 0.000 0.632 146 A CB 0.860 19.805 19.000 -0.090 0.000 1.331 146 A HN 1.726 nan 8.150 nan 0.000 0.482 147 A N -0.325 122.401 122.820 -0.157 0.000 2.520 147 A HA 0.756 5.077 4.320 0.002 0.000 0.298 147 A C -1.226 176.302 177.584 -0.095 0.000 1.051 147 A CA -0.124 51.824 52.037 -0.149 0.000 0.690 147 A CB 1.029 19.937 19.000 -0.153 0.000 1.281 147 A HN 1.919 nan 8.150 nan 0.000 0.402 148 I N 1.763 122.292 120.570 -0.069 0.000 2.530 148 I HA 0.750 4.921 4.170 0.002 0.000 0.297 148 I C -0.067 176.033 176.117 -0.027 0.000 1.011 148 I CA -0.101 61.176 61.300 -0.039 0.000 1.107 148 I CB 1.985 39.971 38.000 -0.023 0.000 1.285 148 I HN 0.882 nan 8.210 nan 0.000 0.436 149 S N 7.104 122.789 115.700 -0.025 0.000 2.618 149 S HA 0.711 5.182 4.470 0.002 0.000 0.277 149 S C -0.717 173.871 174.600 -0.021 0.000 1.138 149 S CA -0.867 57.319 58.200 -0.023 0.000 0.844 149 S CB 1.729 64.910 63.200 -0.031 0.000 1.127 149 S HN 0.671 nan 8.310 nan 0.000 0.474 150 I N -0.664 119.891 120.570 -0.025 0.000 2.474 150 I HA 0.847 5.018 4.170 0.002 0.000 0.294 150 I C -0.860 175.243 176.117 -0.023 0.000 1.005 150 I CA -0.659 60.630 61.300 -0.020 0.000 1.113 150 I CB 2.114 40.103 38.000 -0.018 0.000 1.289 150 I HN 0.535 nan 8.210 nan 0.000 0.436 151 S N 3.282 118.972 115.700 -0.016 0.000 2.571 151 S HA 0.945 5.416 4.470 0.002 0.000 0.284 151 S C -0.174 174.421 174.600 -0.008 0.000 1.128 151 S CA -0.663 57.527 58.200 -0.016 0.000 0.970 151 S CB 1.868 65.056 63.200 -0.020 0.000 1.039 151 S HN 1.187 nan 8.310 nan 0.000 0.485 152 G N 1.603 110.403 108.800 0.001 0.000 2.600 152 G HA2 0.661 4.622 3.960 0.002 0.000 0.293 152 G HA3 0.661 4.622 3.960 0.002 0.000 0.293 152 G C -3.618 171.289 174.900 0.012 0.000 1.408 152 G CA -1.252 43.852 45.100 0.005 0.000 0.782 152 G HN 0.393 nan 8.290 nan 0.000 0.482 153 P HA 0.154 nan 4.420 nan 0.000 0.262 153 P C 0.934 178.253 177.300 0.031 0.000 1.182 153 P CA 0.190 63.298 63.100 0.013 0.000 0.761 153 P CB 1.054 32.758 31.700 0.007 0.000 0.795 154 S N 1.835 117.556 115.700 0.036 0.000 2.420 154 S HA -0.167 4.304 4.470 0.002 0.000 0.237 154 S C 1.762 176.386 174.600 0.040 0.000 1.023 154 S CA 1.874 60.109 58.200 0.058 0.000 0.991 154 S CB -0.664 62.568 63.200 0.053 0.000 0.792 154 S HN 0.665 nan 8.310 nan 0.000 0.488 155 S N 0.732 116.445 115.700 0.021 0.000 2.489 155 S HA 0.150 4.622 4.470 0.002 0.000 0.228 155 S C 1.674 176.277 174.600 0.005 0.000 0.995 155 S CA 0.126 58.331 58.200 0.007 0.000 0.934 155 S CB -0.012 63.190 63.200 0.003 0.000 0.771 155 S HN 0.361 nan 8.310 nan 0.000 0.522 156 R N 0.057 120.566 120.500 0.016 0.000 2.102 156 R HA 0.380 4.721 4.340 0.002 0.000 0.208 156 R C 0.611 176.928 176.300 0.028 0.000 1.131 156 R CA 0.187 56.295 56.100 0.015 0.000 1.054 156 R CB -0.143 30.166 30.300 0.015 0.000 0.954 156 R HN 0.332 nan 8.270 nan 0.000 0.465 157 L N 3.812 125.070 121.223 0.058 0.000 2.423 157 L HA 0.106 4.447 4.340 0.002 0.000 0.249 157 L C -0.189 176.777 176.870 0.159 0.000 1.276 157 L CA -0.182 54.727 54.840 0.115 0.000 1.199 157 L CB 0.219 42.355 42.059 0.128 0.000 1.407 157 L HN 0.272 nan 8.230 nan 0.000 0.410 158 T N -3.223 111.346 114.554 0.023 0.000 2.882 158 T HA 0.113 4.464 4.350 0.002 0.000 0.287 158 T C 1.132 175.532 174.700 -0.501 0.000 1.014 158 T CA -0.719 61.301 62.100 -0.134 0.000 1.049 158 T CB 1.432 70.230 68.868 -0.117 0.000 1.001 158 T HN 0.396 nan 8.240 nan 0.000 0.525 159 E N 0.909 120.602 120.200 -0.846 0.000 2.171 159 E HA -0.205 4.146 4.350 0.002 0.000 0.197 159 E C 1.718 177.856 176.600 -0.771 0.000 0.997 159 E CA 1.545 57.070 56.400 -1.458 0.000 0.810 159 E CB -0.083 29.156 29.700 -0.768 0.000 0.738 159 E HN 0.822 nan 8.360 nan 0.000 0.467 160 D N -0.002 120.170 120.400 -0.379 0.000 2.371 160 D HA -0.154 4.488 4.640 0.002 0.000 0.221 160 D C 1.367 177.599 176.300 -0.113 0.000 0.986 160 D CA 0.577 54.465 54.000 -0.185 0.000 0.899 160 D CB -0.153 40.575 40.800 -0.120 0.000 0.902 160 D HN 0.153 nan 8.370 nan 0.000 0.530 161 R N -0.844 119.584 120.500 -0.120 0.000 2.365 161 R HA 0.258 4.599 4.340 0.002 0.000 0.223 161 R C 1.890 178.280 176.300 0.151 0.000 0.899 161 R CA -0.303 55.805 56.100 0.013 0.000 1.059 161 R CB -0.015 30.305 30.300 0.033 0.000 1.086 161 R HN 0.174 nan 8.270 nan 0.000 0.522 162 F N 0.310 120.246 119.950 -0.022 0.000 2.202 162 F HA -0.247 4.281 4.527 0.002 0.000 0.301 162 F C 2.167 177.919 175.800 -0.080 0.000 1.082 162 F CA 0.602 58.584 58.000 -0.030 0.000 1.313 162 F CB 0.032 39.057 39.000 0.042 0.000 1.024 162 F HN -0.155 nan 8.300 nan 0.000 0.495 163 V N -0.085 119.925 119.914 0.159 0.000 2.302 163 V HA -0.252 3.869 4.120 0.002 0.000 0.243 163 V C 2.383 178.463 176.094 -0.023 0.000 1.036 163 V CA 1.942 64.294 62.300 0.086 0.000 1.020 163 V CB -0.812 31.074 31.823 0.106 0.000 0.657 163 V HN 0.391 nan 8.190 nan 0.000 0.453 164 S N -0.279 115.419 115.700 -0.004 0.000 2.368 164 S HA -0.260 4.211 4.470 0.002 0.000 0.225 164 S C 1.892 176.451 174.600 -0.069 0.000 1.030 164 S CA 1.259 59.445 58.200 -0.024 0.000 0.999 164 S CB -0.441 62.756 63.200 -0.005 0.000 0.844 164 S HN 0.561 nan 8.310 nan 0.000 0.459 165 Q N 1.042 120.799 119.800 -0.072 0.000 2.187 165 Q HA 0.131 4.472 4.340 0.002 0.000 0.199 165 Q C 2.423 178.266 176.000 -0.261 0.000 0.957 165 Q CA 1.257 56.996 55.803 -0.106 0.000 0.857 165 Q CB -1.013 27.702 28.738 -0.037 0.000 0.929 165 Q HN 0.713 nan 8.270 nan 0.000 0.453 166 G N 1.293 109.787 108.800 -0.510 0.000 2.418 166 G HA2 -0.251 3.710 3.960 0.002 0.000 0.217 166 G HA3 -0.251 3.710 3.960 0.002 0.000 0.217 166 G C 1.301 175.719 174.900 -0.803 0.000 1.158 166 G CA 0.531 44.886 45.100 -1.241 0.000 0.771 166 G HN 0.359 nan 8.290 nan 0.000 0.545 167 E N -0.309 119.644 120.200 -0.411 0.000 2.106 167 E HA -0.077 4.274 4.350 0.002 0.000 0.192 167 E C 2.381 178.939 176.600 -0.069 0.000 0.984 167 E CA 0.602 56.935 56.400 -0.110 0.000 0.806 167 E CB -0.137 29.551 29.700 -0.020 0.000 0.750 167 E HN 0.352 nan 8.360 nan 0.000 0.458 168 L N 0.767 121.935 121.223 -0.090 0.000 2.056 168 L HA -0.145 4.196 4.340 0.002 0.000 0.207 168 L C 2.200 179.050 176.870 -0.033 0.000 1.078 168 L CA 1.375 56.190 54.840 -0.042 0.000 0.749 168 L CB -0.298 41.739 42.059 -0.038 0.000 0.901 168 L HN -0.080 nan 8.230 nan 0.000 0.433 169 V N 0.184 120.055 119.914 -0.072 0.000 2.358 169 V HA -0.257 3.864 4.120 0.002 0.000 0.246 169 V C 2.786 178.885 176.094 0.009 0.000 1.047 169 V CA 2.025 64.303 62.300 -0.037 0.000 1.035 169 V CB -0.836 30.949 31.823 -0.063 0.000 0.658 169 V HN 0.540 nan 8.190 nan 0.000 0.452 170 R N 0.220 120.738 120.500 0.029 0.000 2.081 170 R HA -0.200 4.141 4.340 0.002 0.000 0.235 170 R C 1.974 178.315 176.300 0.068 0.000 1.131 170 R CA 2.173 58.338 56.100 0.108 0.000 0.960 170 R CB -0.371 30.039 30.300 0.185 0.000 0.856 170 R HN 0.485 nan 8.270 nan 0.000 0.436 171 D N -0.313 120.111 120.400 0.040 0.000 2.178 171 D HA -0.119 4.522 4.640 0.002 0.000 0.202 171 D C 1.929 178.233 176.300 0.006 0.000 0.974 171 D CA 1.947 55.965 54.000 0.029 0.000 0.841 171 D CB -0.326 40.492 40.800 0.030 0.000 0.953 171 D HN 0.476 nan 8.370 nan 0.000 0.478 172 T N -1.069 113.490 114.554 0.010 0.000 2.777 172 T HA -0.001 4.350 4.350 0.002 0.000 0.266 172 T C 2.127 176.781 174.700 -0.077 0.000 1.040 172 T CA 1.340 63.438 62.100 -0.003 0.000 1.141 172 T CB -0.345 68.549 68.868 0.043 0.000 0.868 172 T HN 0.068 nan 8.240 nan 0.000 0.444 173 A N 1.992 124.791 122.820 -0.034 0.000 1.933 173 A HA -0.007 4.314 4.320 0.002 0.000 0.218 173 A C 2.599 180.150 177.584 -0.055 0.000 1.175 173 A CA 1.339 53.348 52.037 -0.047 0.000 0.628 173 A CB -0.647 18.351 19.000 -0.004 0.000 0.814 173 A HN 0.537 nan 8.150 nan 0.000 0.444 174 R N -0.362 120.127 120.500 -0.018 0.000 2.081 174 R HA -0.118 4.223 4.340 0.002 0.000 0.235 174 R C 1.597 177.833 176.300 -0.107 0.000 1.131 174 R CA 1.533 57.629 56.100 -0.007 0.000 0.960 174 R CB -0.368 29.944 30.300 0.019 0.000 0.856 174 R HN 0.448 nan 8.270 nan 0.000 0.436 175 D N 0.500 120.776 120.400 -0.207 0.000 2.144 175 D HA -0.108 4.533 4.640 0.002 0.000 0.200 175 D C 1.867 177.746 176.300 -0.703 0.000 0.978 175 D CA 1.043 54.794 54.000 -0.416 0.000 0.833 175 D CB -0.092 40.409 40.800 -0.498 0.000 0.961 175 D HN 0.209 nan 8.370 nan 0.000 0.470 176 I N 0.594 120.764 120.570 -0.667 0.000 2.252 176 I HA -0.231 3.940 4.170 0.002 0.000 0.245 176 I C 2.302 178.287 176.117 -0.220 0.000 1.102 176 I CA 0.707 61.707 61.300 -0.499 0.000 1.385 176 I CB -0.099 37.752 38.000 -0.249 0.000 1.064 176 I HN -0.109 nan 8.210 nan 0.000 0.414 177 S N 0.253 115.874 115.700 -0.131 0.000 2.359 177 S HA -0.193 4.278 4.470 0.002 0.000 0.224 177 S C 2.063 176.644 174.600 -0.031 0.000 1.035 177 S CA 2.075 60.261 58.200 -0.024 0.000 1.018 177 S CB -0.433 62.811 63.200 0.073 0.000 0.876 177 S HN 0.469 nan 8.310 nan 0.000 0.448 178 T N 2.388 116.901 114.554 -0.068 0.000 2.708 178 T HA -0.067 4.284 4.350 0.002 0.000 0.266 178 T C 2.155 176.838 174.700 -0.028 0.000 1.037 178 T CA 1.298 63.373 62.100 -0.042 0.000 1.146 178 T CB -0.570 68.268 68.868 -0.050 0.000 0.865 178 T HN 0.469 nan 8.240 nan 0.000 0.435 179 A N 1.248 124.031 122.820 -0.062 0.000 1.902 179 A HA -0.031 4.290 4.320 0.002 0.000 0.217 179 A C 2.254 179.854 177.584 0.027 0.000 1.181 179 A CA 1.347 53.395 52.037 0.018 0.000 0.623 179 A CB -0.883 18.162 19.000 0.074 0.000 0.818 179 A HN 0.405 nan 8.150 nan 0.000 0.443 180 L N 0.200 121.425 121.223 0.003 0.000 2.042 180 L HA -0.088 4.253 4.340 0.002 0.000 0.210 180 L C 2.316 179.200 176.870 0.023 0.000 1.076 180 L CA 2.277 57.129 54.840 0.020 0.000 0.749 180 L CB -0.876 41.193 42.059 0.017 0.000 0.893 180 L HN 0.308 nan 8.230 nan 0.000 0.432 181 G N -0.631 108.180 108.800 0.020 0.000 2.625 181 G HA2 -0.032 3.929 3.960 0.002 0.000 0.214 181 G HA3 -0.032 3.929 3.960 0.002 0.000 0.214 181 G C 0.751 175.663 174.900 0.020 0.000 1.132 181 G CA -0.102 45.011 45.100 0.021 0.000 0.782 181 G HN 0.298 nan 8.290 nan 0.000 0.538 182 L N 1.068 122.305 121.223 0.024 0.000 2.416 182 L HA 0.261 4.602 4.340 0.002 0.000 0.272 182 L C 0.463 177.346 176.870 0.021 0.000 1.161 182 L CA -0.391 54.464 54.840 0.025 0.000 0.845 182 L CB 0.776 42.856 42.059 0.035 0.000 1.119 182 L HN -0.013 nan 8.230 nan 0.000 0.464 183 K N 0.000 120.410 120.400 0.017 0.000 2.780 183 K HA 0.000 4.321 4.320 0.002 0.000 0.191 183 K CA 0.000 56.294 56.287 0.013 0.000 0.838 183 K CB 0.000 32.506 32.500 0.010 0.000 1.064 183 K HN 0.000 nan 8.250 nan 0.000 0.543