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 3izr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSKLQSDAVK DAITQIVGEA REKKRKFTET VELQIGLKNY DPQKDKRFSG DATA SEQUENCE SVKLPHIPRP KMRVCMLGDA QHVDQAEKMG LDYMDVESLK KMNKNKKLVK DATA SEQUENCE KLAKKYHAFL ASEAIIKQIP RLLGPGLNKA GKFPTLVSHQ ESLEAKVNET DATA SEQUENCE KATVKFQLKK VLCMGVAVGN LSMDEKQIQQ NIQMSVNFLV SLLKKNWQNV DATA SEQUENCE RCLYVKSTMG KRVRVF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 S N 1.162 116.860 115.700 -0.004 0.000 2.348 2 S HA -0.122 4.348 4.470 -0.000 0.000 0.221 2 S C 1.673 176.270 174.600 -0.004 0.000 1.033 2 S CA 1.564 59.762 58.200 -0.003 0.000 1.010 2 S CB -0.196 63.002 63.200 -0.003 0.000 0.891 2 S HN 0.438 nan 8.310 nan 0.000 0.442 3 K N 1.259 121.655 120.400 -0.007 0.000 2.057 3 K HA -0.023 4.297 4.320 -0.000 0.000 0.207 3 K C 2.071 178.666 176.600 -0.008 0.000 1.049 3 K CA 1.053 57.334 56.287 -0.010 0.000 0.931 3 K CB -0.330 32.163 32.500 -0.011 0.000 0.714 3 K HN 0.315 nan 8.250 nan 0.000 0.440 4 L N 1.373 122.594 121.223 -0.004 0.000 2.131 4 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 4 L C 2.778 179.648 176.870 0.001 0.000 1.092 4 L CA 1.461 56.300 54.840 -0.002 0.000 0.759 4 L CB -0.628 41.431 42.059 -0.001 0.000 0.903 4 L HN 0.375 nan 8.230 nan 0.000 0.435 5 Q N -0.438 119.363 119.800 0.002 0.000 2.084 5 Q HA -0.069 4.271 4.340 -0.000 0.000 0.202 5 Q C 0.796 176.801 176.000 0.009 0.000 0.978 5 Q CA 1.074 56.881 55.803 0.006 0.000 0.844 5 Q CB -0.259 28.484 28.738 0.008 0.000 0.898 5 Q HN 0.313 nan 8.270 nan 0.000 0.426 6 S N 1.208 116.912 115.700 0.006 0.000 2.585 6 S HA 0.190 4.660 4.470 -0.000 0.000 0.277 6 S C -0.731 173.870 174.600 0.002 0.000 1.241 6 S CA -0.782 57.422 58.200 0.005 0.000 1.041 6 S CB 1.367 64.567 63.200 -0.001 0.000 0.987 6 S HN 0.328 nan 8.310 nan 0.000 0.512 7 D N 1.178 121.582 120.400 0.007 0.000 2.414 7 D HA 0.463 5.103 4.640 -0.000 0.000 0.232 7 D C 0.657 176.963 176.300 0.011 0.000 1.070 7 D CA -0.646 53.359 54.000 0.007 0.000 0.839 7 D CB 1.451 42.257 40.800 0.011 0.000 1.079 7 D HN 0.450 nan 8.370 nan 0.000 0.521 8 A N 3.412 126.232 122.820 0.000 0.000 1.930 8 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 8 A C 2.074 179.687 177.584 0.048 0.000 1.175 8 A CA 1.259 53.294 52.037 -0.004 0.000 0.627 8 A CB -0.282 18.686 19.000 -0.052 0.000 0.815 8 A HN 0.500 nan 8.150 nan 0.000 0.443 9 V N 0.766 120.710 119.914 0.049 0.000 2.548 9 V HA -0.092 4.028 4.120 -0.000 0.000 0.249 9 V C 0.659 176.790 176.094 0.062 0.000 1.055 9 V CA 0.955 63.295 62.300 0.068 0.000 1.065 9 V CB -0.713 31.139 31.823 0.047 0.000 0.681 9 V HN 0.362 nan 8.190 nan 0.000 0.462 10 K N 1.995 122.422 120.400 0.045 0.000 2.350 10 K HA 0.193 4.513 4.320 -0.000 0.000 0.279 10 K C -0.825 175.802 176.600 0.045 0.000 1.027 10 K CA 0.087 56.395 56.287 0.036 0.000 0.969 10 K CB 0.306 32.820 32.500 0.024 0.000 0.954 10 K HN 0.349 nan 8.250 nan 0.000 0.474 11 D N 1.296 121.716 120.400 0.032 0.000 2.485 11 D HA 0.279 4.919 4.640 -0.000 0.000 0.221 11 D C 0.010 176.330 176.300 0.032 0.000 1.112 11 D CA -0.252 53.775 54.000 0.045 0.000 0.911 11 D CB 0.909 41.716 40.800 0.010 0.000 1.019 11 D HN 0.502 nan 8.370 nan 0.000 0.516 12 A N 2.372 125.223 122.820 0.052 0.000 2.296 12 A HA 0.579 4.898 4.320 -0.000 0.000 0.264 12 A C 0.233 177.873 177.584 0.093 0.000 1.097 12 A CA -0.442 51.628 52.037 0.055 0.000 0.811 12 A CB 0.354 19.380 19.000 0.043 0.000 1.072 12 A HN 0.581 nan 8.150 nan 0.000 0.495 13 I N -0.819 119.805 120.570 0.091 0.000 2.676 13 I HA 0.242 4.412 4.170 -0.000 0.000 0.309 13 I C 1.425 177.597 176.117 0.092 0.000 0.990 13 I CA -0.559 60.823 61.300 0.136 0.000 1.168 13 I CB 1.333 39.408 38.000 0.125 0.000 1.343 13 I HN 0.726 nan 8.210 nan 0.000 0.482 14 T N 0.919 115.522 114.554 0.081 0.000 2.665 14 T HA -0.258 4.092 4.350 -0.000 0.000 0.268 14 T C 1.679 176.397 174.700 0.030 0.000 1.035 14 T CA 1.930 64.055 62.100 0.041 0.000 1.151 14 T CB -0.229 68.648 68.868 0.014 0.000 0.862 14 T HN 0.634 nan 8.240 nan 0.000 0.438 15 Q N 0.072 119.889 119.800 0.029 0.000 2.084 15 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 15 Q C 2.285 178.300 176.000 0.025 0.000 0.978 15 Q CA 1.445 57.261 55.803 0.022 0.000 0.844 15 Q CB -0.236 28.515 28.738 0.021 0.000 0.898 15 Q HN 0.570 nan 8.270 nan 0.000 0.426 16 I N -0.716 119.875 120.570 0.034 0.000 2.233 16 I HA -0.096 4.074 4.170 -0.000 0.000 0.243 16 I C 1.310 177.447 176.117 0.032 0.000 1.093 16 I CA 0.446 61.765 61.300 0.032 0.000 1.380 16 I CB 0.104 38.125 38.000 0.035 0.000 1.067 16 I HN 0.078 nan 8.210 nan 0.000 0.413 17 V N -1.138 118.799 119.914 0.038 0.000 3.084 17 V HA 0.679 4.799 4.120 -0.000 0.000 0.311 17 V C 0.671 176.790 176.094 0.041 0.000 1.311 17 V CA 0.071 62.395 62.300 0.040 0.000 1.062 17 V CB 1.080 32.931 31.823 0.046 0.000 1.113 17 V HN 0.575 nan 8.190 nan 0.000 0.468 18 G N 1.590 110.416 108.800 0.043 0.000 2.622 18 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.307 18 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.307 18 G C -0.139 174.775 174.900 0.022 0.000 1.226 18 G CA 0.517 45.641 45.100 0.040 0.000 0.997 18 G HN 0.837 nan 8.290 nan 0.000 0.551 19 E N 2.655 122.864 120.200 0.015 0.000 1.858 19 E HA 0.569 4.919 4.350 -0.000 0.000 0.267 19 E C 0.691 177.291 176.600 0.001 0.000 1.215 19 E CA 0.907 57.308 56.400 0.001 0.000 0.952 19 E CB -0.004 29.694 29.700 -0.004 0.000 1.058 19 E HN 1.459 nan 8.360 nan 0.000 0.407 20 A N 2.125 124.944 122.820 -0.002 0.000 2.457 20 A HA 0.337 4.657 4.320 -0.000 0.000 0.305 20 A C 0.723 178.310 177.584 0.006 0.000 1.110 20 A CA -0.565 51.476 52.037 0.005 0.000 0.616 20 A CB 0.602 19.612 19.000 0.016 0.000 1.371 20 A HN 0.374 nan 8.150 nan 0.000 0.525 21 R N -0.541 119.967 120.500 0.014 0.000 2.092 21 R HA -0.082 4.258 4.340 -0.000 0.000 0.231 21 R C 1.611 177.928 176.300 0.028 0.000 1.119 21 R CA 1.615 57.727 56.100 0.019 0.000 0.970 21 R CB -0.007 30.304 30.300 0.019 0.000 0.864 21 R HN 0.724 nan 8.270 nan 0.000 0.440 22 E N 1.194 121.411 120.200 0.028 0.000 2.204 22 E HA -0.233 4.116 4.350 -0.000 0.000 0.195 22 E C 1.578 178.203 176.600 0.043 0.000 0.990 22 E CA 1.122 57.543 56.400 0.035 0.000 0.821 22 E CB 0.076 29.795 29.700 0.032 0.000 0.750 22 E HN 0.221 nan 8.360 nan 0.000 0.477 23 K N 0.983 121.402 120.400 0.031 0.000 2.160 23 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 23 K C 1.986 178.627 176.600 0.067 0.000 1.047 23 K CA 1.640 57.943 56.287 0.025 0.000 0.930 23 K CB 0.076 32.564 32.500 -0.020 0.000 0.720 23 K HN 0.005 nan 8.250 nan 0.000 0.450 24 K N 0.067 120.515 120.400 0.081 0.000 2.152 24 K HA -0.140 4.179 4.320 -0.000 0.000 0.206 24 K C 2.137 178.858 176.600 0.202 0.000 1.048 24 K CA 1.384 57.781 56.287 0.183 0.000 0.933 24 K CB -0.118 32.468 32.500 0.142 0.000 0.721 24 K HN 0.190 nan 8.250 nan 0.000 0.447 25 R N 1.203 121.773 120.500 0.116 0.000 2.096 25 R HA -0.075 4.265 4.340 -0.000 0.000 0.235 25 R C 2.076 178.435 176.300 0.098 0.000 1.127 25 R CA 1.071 57.222 56.100 0.084 0.000 0.968 25 R CB -0.153 30.179 30.300 0.053 0.000 0.861 25 R HN 0.199 nan 8.270 nan 0.000 0.440 26 K N 0.030 120.502 120.400 0.119 0.000 2.211 26 K HA -0.066 4.254 4.320 -0.000 0.000 0.203 26 K C 0.572 177.267 176.600 0.158 0.000 1.050 26 K CA 0.579 56.930 56.287 0.107 0.000 0.945 26 K CB 0.028 32.576 32.500 0.079 0.000 0.732 26 K HN 0.072 nan 8.250 nan 0.000 0.451 27 F N 0.869 120.819 119.950 0.000 0.000 2.405 27 F HA 0.062 4.589 4.527 -0.000 0.000 0.355 27 F C 0.363 176.162 175.800 -0.001 0.000 1.121 27 F CA -0.315 57.685 58.000 -0.000 0.000 1.112 27 F CB 1.273 40.274 39.000 0.001 0.000 1.126 27 F HN -0.182 nan 8.300 nan 0.000 0.481 28 T N 2.574 117.081 114.554 -0.078 0.000 3.003 28 T HA 0.095 4.445 4.350 -0.000 0.000 0.261 28 T C -0.017 174.517 174.700 -0.276 0.000 1.003 28 T CA -0.266 61.678 62.100 -0.259 0.000 0.917 28 T CB -0.089 68.708 68.868 -0.119 0.000 1.084 28 T HN 0.495 nan 8.240 nan 0.000 0.522 29 E N 1.730 121.873 120.200 -0.095 0.000 2.481 29 E HA 0.049 4.399 4.350 -0.000 0.000 0.263 29 E C 1.275 177.860 176.600 -0.025 0.000 0.992 29 E CA 0.240 56.657 56.400 0.029 0.000 0.938 29 E CB 0.441 30.276 29.700 0.225 0.000 0.933 29 E HN -0.023 nan 8.360 nan 0.000 0.453 30 T N 1.625 116.180 114.554 0.002 0.000 2.962 30 T HA -0.033 4.317 4.350 -0.000 0.000 0.270 30 T C 0.580 175.320 174.700 0.067 0.000 1.088 30 T CA 0.322 62.423 62.100 0.002 0.000 1.127 30 T CB 0.157 69.023 68.868 -0.003 0.000 0.883 30 T HN 0.195 nan 8.240 nan 0.000 0.493 31 V N 1.730 121.714 119.914 0.117 0.000 3.096 31 V HA 0.406 4.526 4.120 -0.000 0.000 0.319 31 V C -0.451 175.782 176.094 0.231 0.000 1.082 31 V CA -1.227 61.152 62.300 0.133 0.000 1.022 31 V CB 1.830 33.701 31.823 0.080 0.000 1.103 31 V HN 0.554 nan 8.190 nan 0.000 0.455 32 E N 4.061 124.338 120.200 0.128 0.000 2.220 32 E HA 0.282 4.632 4.350 -0.000 0.000 0.272 32 E C -0.888 175.691 176.600 -0.035 0.000 1.099 32 E CA -0.518 55.903 56.400 0.035 0.000 0.907 32 E CB 0.428 30.127 29.700 -0.002 0.000 1.022 32 E HN 0.468 nan 8.360 nan 0.000 0.428 33 L N 1.313 122.450 121.223 -0.144 0.000 2.397 33 L HA 0.233 4.572 4.340 -0.000 0.000 0.271 33 L C 0.015 176.823 176.870 -0.104 0.000 1.148 33 L CA -0.403 54.387 54.840 -0.084 0.000 0.825 33 L CB 0.100 42.099 42.059 -0.100 0.000 1.117 33 L HN 0.412 nan 8.230 nan 0.000 0.456 34 Q N 3.570 123.338 119.800 -0.052 0.000 2.259 34 Q HA 0.637 4.977 4.340 -0.000 0.000 0.249 34 Q C -0.287 175.686 176.000 -0.046 0.000 0.914 34 Q CA -0.391 55.381 55.803 -0.052 0.000 0.904 34 Q CB 2.070 30.788 28.738 -0.032 0.000 1.213 34 Q HN 0.766 nan 8.270 nan 0.000 0.428 35 I N -1.568 118.973 120.570 -0.049 0.000 2.359 35 I HA 0.848 5.018 4.170 -0.000 0.000 0.294 35 I C -0.236 175.872 176.117 -0.015 0.000 0.987 35 I CA -0.647 60.630 61.300 -0.039 0.000 1.225 35 I CB 1.363 39.327 38.000 -0.060 0.000 1.366 35 I HN 0.557 nan 8.210 nan 0.000 0.466 36 G N 6.161 114.962 108.800 0.001 0.000 2.519 36 G HA2 0.672 4.632 3.960 -0.000 0.000 0.307 36 G HA3 0.672 4.632 3.960 -0.000 0.000 0.307 36 G C -1.836 173.086 174.900 0.036 0.000 1.266 36 G CA -0.833 44.277 45.100 0.017 0.000 0.970 36 G HN 0.721 nan 8.290 nan 0.000 0.481 37 L N 0.533 121.783 121.223 0.046 0.000 2.385 37 L HA 0.679 5.019 4.340 -0.000 0.000 0.273 37 L C -0.396 176.525 176.870 0.084 0.000 0.990 37 L CA -0.760 54.120 54.840 0.066 0.000 0.821 37 L CB 1.937 44.025 42.059 0.048 0.000 1.279 37 L HN 0.445 nan 8.230 nan 0.000 0.412 38 K N 3.593 124.069 120.400 0.128 0.000 2.328 38 K HA 0.595 4.915 4.320 -0.000 0.000 0.246 38 K C -1.357 175.303 176.600 0.100 0.000 0.955 38 K CA -0.861 55.508 56.287 0.137 0.000 0.817 38 K CB 2.049 34.689 32.500 0.235 0.000 1.208 38 K HN 0.587 nan 8.250 nan 0.000 0.432 39 N N 1.088 119.826 118.700 0.064 0.000 2.277 39 N HA 0.151 4.891 4.740 -0.000 0.000 0.286 39 N C -1.780 173.763 175.510 0.055 0.000 1.140 39 N CA -0.645 52.424 53.050 0.032 0.000 0.799 39 N CB 2.111 40.617 38.487 0.031 0.000 1.596 39 N HN 0.462 nan 8.380 nan 0.000 0.473 40 Y N 1.373 121.613 120.300 -0.100 0.000 2.369 40 Y HA 0.136 4.686 4.550 -0.000 0.000 0.337 40 Y C -0.742 175.122 175.900 -0.060 0.000 0.961 40 Y CA -0.476 57.581 58.100 -0.072 0.000 1.186 40 Y CB 0.619 39.010 38.460 -0.115 0.000 1.139 40 Y HN 0.446 nan 8.280 nan 0.000 0.494 41 D N 8.735 129.150 120.400 0.026 0.000 2.303 41 D HA 0.282 4.922 4.640 -0.000 0.000 0.236 41 D C -2.928 173.372 176.300 0.001 0.000 1.068 41 D CA -2.386 51.618 54.000 0.006 0.000 0.830 41 D CB 2.088 42.861 40.800 -0.046 0.000 1.109 41 D HN 0.249 nan 8.370 nan 0.000 0.496 42 P HA 0.094 nan 4.420 nan 0.000 0.264 42 P C -0.660 176.607 177.300 -0.055 0.000 1.229 42 P CA 0.339 63.460 63.100 0.036 0.000 0.780 42 P CB 0.396 32.137 31.700 0.068 0.000 0.808 43 Q N 2.620 122.358 119.800 -0.104 0.000 2.590 43 Q HA 0.452 4.792 4.340 -0.000 0.000 0.295 43 Q C -1.331 174.556 176.000 -0.189 0.000 0.973 43 Q CA -0.833 54.853 55.803 -0.195 0.000 0.768 43 Q CB 1.973 30.520 28.738 -0.318 0.000 1.479 43 Q HN 0.153 nan 8.270 nan 0.000 0.419 44 K N 0.031 120.282 120.400 -0.250 0.000 2.349 44 K HA 0.330 4.650 4.320 -0.000 0.000 0.243 44 K C -0.259 176.192 176.600 -0.248 0.000 1.058 44 K CA -0.768 55.396 56.287 -0.205 0.000 0.871 44 K CB 0.876 33.270 32.500 -0.177 0.000 1.337 44 K HN 0.488 nan 8.250 nan 0.000 0.469 45 D N 0.984 121.286 120.400 -0.163 0.000 2.178 45 D HA -0.086 4.554 4.640 -0.000 0.000 0.201 45 D C -0.125 176.077 176.300 -0.163 0.000 0.980 45 D CA 1.360 55.293 54.000 -0.111 0.000 0.842 45 D CB 0.076 40.840 40.800 -0.060 0.000 0.948 45 D HN 0.142 nan 8.370 nan 0.000 0.472 46 K N 1.278 121.510 120.400 -0.280 0.000 2.527 46 K HA -0.000 4.320 4.320 -0.000 0.000 0.278 46 K C 1.421 177.758 176.600 -0.438 0.000 0.981 46 K CA 0.058 56.102 56.287 -0.405 0.000 1.009 46 K CB 0.593 32.607 32.500 -0.809 0.000 0.895 46 K HN -0.161 nan 8.250 nan 0.000 0.493 47 R N 1.907 122.269 120.500 -0.231 0.000 2.081 47 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 47 R C 2.059 178.297 176.300 -0.102 0.000 1.131 47 R CA 1.608 57.668 56.100 -0.067 0.000 0.960 47 R CB -0.873 29.470 30.300 0.071 0.000 0.856 47 R HN 0.790 nan 8.270 nan 0.000 0.436 48 F N 0.078 120.005 119.950 -0.038 0.000 2.293 48 F HA 0.063 4.589 4.527 -0.000 0.000 0.300 48 F C 1.842 177.581 175.800 -0.101 0.000 1.086 48 F CA 0.566 58.533 58.000 -0.055 0.000 1.375 48 F CB -0.956 38.017 39.000 -0.045 0.000 1.045 48 F HN -0.227 nan 8.300 nan 0.000 0.516 49 S N 0.414 115.711 115.700 -0.671 0.000 2.555 49 S HA 0.135 4.605 4.470 -0.000 0.000 0.230 49 S C 1.490 175.786 174.600 -0.508 0.000 0.978 49 S CA 0.441 58.348 58.200 -0.487 0.000 0.934 49 S CB -0.984 61.888 63.200 -0.546 0.000 0.766 49 S HN 0.592 nan 8.310 nan 0.000 0.533 50 G N 1.252 109.757 108.800 -0.491 0.000 2.491 50 G HA2 0.344 4.304 3.960 -0.000 0.000 0.242 50 G HA3 0.344 4.304 3.960 -0.000 0.000 0.242 50 G C -0.417 174.279 174.900 -0.339 0.000 1.266 50 G CA -0.284 44.350 45.100 -0.776 0.000 0.844 50 G HN 0.244 nan 8.290 nan 0.000 0.571 51 S N 0.369 115.922 115.700 -0.245 0.000 2.438 51 S HA 0.595 5.065 4.470 -0.000 0.000 0.316 51 S C -0.541 174.235 174.600 0.293 0.000 1.084 51 S CA -0.619 57.623 58.200 0.070 0.000 1.107 51 S CB 0.616 63.843 63.200 0.044 0.000 0.981 51 S HN 0.558 nan 8.310 nan 0.000 0.466 52 V N 4.873 124.849 119.914 0.104 0.000 2.777 52 V HA 0.807 4.927 4.120 -0.000 0.000 0.306 52 V C -0.450 175.597 176.094 -0.078 0.000 1.112 52 V CA -0.758 61.542 62.300 0.001 0.000 0.917 52 V CB 2.131 33.858 31.823 -0.160 0.000 1.018 52 V HN 0.907 nan 8.190 nan 0.000 0.426 53 K N 3.619 123.983 120.400 -0.060 0.000 3.073 53 K HA 0.737 5.057 4.320 -0.000 0.000 0.300 53 K C -2.705 173.908 176.600 0.023 0.000 1.082 53 K CA -0.555 55.706 56.287 -0.043 0.000 0.803 53 K CB 1.031 33.525 32.500 -0.010 0.000 1.488 53 K HN 0.416 nan 8.250 nan 0.000 0.372 54 L N 1.983 123.229 121.223 0.039 0.000 2.410 54 L HA 0.650 4.990 4.340 -0.000 0.000 0.270 54 L C -2.449 174.459 176.870 0.063 0.000 0.983 54 L CA -1.257 53.623 54.840 0.067 0.000 0.822 54 L CB 1.895 44.006 42.059 0.087 0.000 1.285 54 L HN 0.534 nan 8.230 nan 0.000 0.409 55 P HA 0.351 nan 4.420 nan 0.000 0.289 55 P C -1.442 175.904 177.300 0.077 0.000 1.293 55 P CA -0.499 62.642 63.100 0.068 0.000 0.897 55 P CB 1.127 32.858 31.700 0.052 0.000 1.166 56 H N 2.806 121.888 119.070 0.019 0.000 2.556 56 H HA 0.375 4.931 4.556 -0.000 0.000 0.310 56 H C -0.721 174.613 175.328 0.011 0.000 1.057 56 H CA -0.586 55.471 56.048 0.015 0.000 1.264 56 H CB 0.404 30.173 29.762 0.011 0.000 1.404 56 H HN 0.366 nan 8.280 nan 0.000 0.462 57 I N 8.208 128.682 120.570 -0.159 0.000 2.441 57 I HA 0.114 4.284 4.170 -0.000 0.000 0.287 57 I C -1.410 174.740 176.117 0.054 0.000 1.049 57 I CA -2.308 58.976 61.300 -0.027 0.000 1.381 57 I CB 1.545 39.507 38.000 -0.063 0.000 1.409 57 I HN 0.518 nan 8.210 nan 0.000 0.523 58 P HA -0.154 nan 4.420 nan 0.000 0.216 58 P C -0.405 176.960 177.300 0.107 0.000 1.157 58 P CA 1.592 64.780 63.100 0.147 0.000 0.880 58 P CB 0.134 31.878 31.700 0.072 0.000 0.791 59 R N -0.823 119.703 120.500 0.042 0.000 2.534 59 R HA 0.360 4.700 4.340 -0.000 0.000 0.301 59 R C -2.367 173.921 176.300 -0.019 0.000 0.961 59 R CA -2.578 53.534 56.100 0.019 0.000 0.871 59 R CB 1.473 31.780 30.300 0.011 0.000 1.170 59 R HN 0.049 nan 8.270 nan 0.000 0.446 60 P HA -0.090 nan 4.420 nan 0.000 0.273 60 P C -0.048 177.220 177.300 -0.053 0.000 1.252 60 P CA -0.018 63.043 63.100 -0.066 0.000 0.809 60 P CB 0.810 32.481 31.700 -0.049 0.000 1.017 61 K N 0.079 120.445 120.400 -0.058 0.000 2.288 61 K HA 0.080 4.400 4.320 -0.000 0.000 0.201 61 K C 1.182 177.760 176.600 -0.037 0.000 1.048 61 K CA 0.783 57.042 56.287 -0.046 0.000 0.956 61 K CB -0.808 31.666 32.500 -0.044 0.000 0.746 61 K HN 0.371 nan 8.250 nan 0.000 0.461 62 M N 0.156 119.736 119.600 -0.033 0.000 2.576 62 M HA -0.298 4.182 4.480 -0.000 0.000 0.200 62 M C -0.522 175.765 176.300 -0.023 0.000 0.487 62 M CA 0.515 55.800 55.300 -0.025 0.000 0.553 62 M CB -1.016 31.569 32.600 -0.025 0.000 2.042 62 M HN 0.065 nan 8.290 nan 0.000 0.758 63 R N -0.204 120.282 120.500 -0.023 0.000 2.750 63 R HA 0.752 5.092 4.340 -0.000 0.000 0.281 63 R C -1.006 175.284 176.300 -0.017 0.000 0.972 63 R CA -0.547 55.542 56.100 -0.019 0.000 0.912 63 R CB 1.650 31.938 30.300 -0.019 0.000 1.187 63 R HN 0.047 nan 8.270 nan 0.000 0.464 64 V N 3.418 123.324 119.914 -0.013 0.000 2.649 64 V HA 0.321 4.441 4.120 -0.000 0.000 0.292 64 V C -0.297 175.791 176.094 -0.009 0.000 1.055 64 V CA -0.420 61.872 62.300 -0.012 0.000 1.023 64 V CB 0.955 32.771 31.823 -0.012 0.000 0.992 64 V HN 0.953 nan 8.190 nan 0.000 0.480 65 C N 4.419 123.715 119.300 -0.007 0.000 2.432 65 C HA 0.721 5.181 4.460 -0.000 0.000 0.334 65 C C -0.500 174.493 174.990 0.005 0.000 1.155 65 C CA -1.174 57.845 59.018 0.002 0.000 1.335 65 C CB 0.214 27.958 27.740 0.008 0.000 1.964 65 C HN 0.815 nan 8.230 nan 0.000 0.444 66 M N 3.897 123.501 119.600 0.007 0.000 2.108 66 M HA 0.461 4.941 4.480 -0.000 0.000 0.354 66 M C -0.721 175.607 176.300 0.047 0.000 1.229 66 M CA -0.087 55.212 55.300 -0.001 0.000 1.081 66 M CB 1.059 33.653 32.600 -0.010 0.000 1.606 66 M HN 0.615 nan 8.290 nan 0.000 0.467 67 L N 2.123 123.393 121.223 0.079 0.000 2.352 67 L HA 0.785 5.125 4.340 -0.000 0.000 0.269 67 L C 0.583 177.736 176.870 0.473 0.000 1.034 67 L CA -0.128 54.868 54.840 0.261 0.000 0.806 67 L CB 1.648 43.928 42.059 0.370 0.000 1.244 67 L HN 0.734 nan 8.230 nan 0.000 0.447 68 G N -0.090 108.964 108.800 0.423 0.000 2.478 68 G HA2 0.604 4.564 3.960 -0.000 0.000 0.317 68 G HA3 0.604 4.564 3.960 -0.000 0.000 0.317 68 G C -1.551 173.411 174.900 0.103 0.000 1.259 68 G CA -0.212 45.106 45.100 0.363 0.000 0.933 68 G HN 0.449 nan 8.290 nan 0.000 0.478 69 D N 0.439 120.686 120.400 -0.255 0.000 2.757 69 D HA 0.611 5.251 4.640 -0.000 0.000 0.249 69 D C -0.395 175.622 176.300 -0.472 0.000 1.168 69 D CA -0.027 53.622 54.000 -0.584 0.000 0.870 69 D CB 2.012 42.054 40.800 -1.262 0.000 1.411 69 D HN 0.597 nan 8.370 nan 0.000 0.525 70 A N 2.679 125.025 122.820 -0.788 0.000 2.318 70 A HA 0.742 5.062 4.320 -0.000 0.000 0.317 70 A C -0.378 176.924 177.584 -0.470 0.000 1.159 70 A CA -0.468 51.136 52.037 -0.722 0.000 0.799 70 A CB 1.108 19.457 19.000 -1.086 0.000 1.194 70 A HN 0.464 nan 8.150 nan 0.000 0.479 71 Q N -0.132 119.553 119.800 -0.191 0.000 2.707 71 Q HA 0.456 4.796 4.340 -0.000 0.000 0.307 71 Q C -1.748 174.292 176.000 0.067 0.000 0.934 71 Q CA -0.839 54.928 55.803 -0.060 0.000 0.753 71 Q CB 2.223 30.938 28.738 -0.038 0.000 1.478 71 Q HN 0.879 nan 8.270 nan 0.000 0.458 72 H N -0.737 118.319 119.070 -0.024 0.000 2.851 72 H HA 0.628 5.184 4.556 -0.000 0.000 0.372 72 H C -0.412 174.918 175.328 0.004 0.000 1.158 72 H CA 0.250 56.294 56.048 -0.008 0.000 1.159 72 H CB 1.028 30.791 29.762 0.003 0.000 1.757 72 H HN 0.498 nan 8.280 nan 0.000 0.546 73 V N 2.020 121.587 119.914 -0.580 0.000 0.690 73 V HA -0.381 3.739 4.120 -0.000 0.000 0.092 73 V C 1.093 177.085 176.094 -0.171 0.000 0.774 73 V CA 0.929 62.990 62.300 -0.399 0.000 3.098 73 V CB -1.214 30.463 31.823 -0.244 0.000 0.185 73 V HN 0.918 nan 8.190 nan 0.000 0.074 74 D N -0.433 119.908 120.400 -0.098 0.000 2.218 74 D HA -0.125 4.515 4.640 -0.000 0.000 0.204 74 D C 1.985 178.266 176.300 -0.032 0.000 0.976 74 D CA 1.620 55.587 54.000 -0.054 0.000 0.853 74 D CB -0.171 40.607 40.800 -0.037 0.000 0.939 74 D HN 0.625 nan 8.370 nan 0.000 0.481 75 Q N 0.632 120.419 119.800 -0.022 0.000 2.181 75 Q HA -0.073 4.267 4.340 -0.000 0.000 0.205 75 Q C 2.210 178.210 176.000 0.001 0.000 0.980 75 Q CA 0.988 56.794 55.803 0.005 0.000 0.862 75 Q CB -0.610 28.146 28.738 0.030 0.000 0.905 75 Q HN 0.297 nan 8.270 nan 0.000 0.429 76 A N 1.179 123.991 122.820 -0.013 0.000 1.933 76 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 76 A C 2.035 179.630 177.584 0.019 0.000 1.175 76 A CA 1.610 53.647 52.037 0.000 0.000 0.628 76 A CB -0.409 18.590 19.000 -0.003 0.000 0.814 76 A HN 0.445 nan 8.150 nan 0.000 0.444 77 E N -0.059 120.143 120.200 0.004 0.000 2.031 77 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 77 E C 2.065 178.677 176.600 0.021 0.000 0.994 77 E CA 1.602 58.008 56.400 0.009 0.000 0.800 77 E CB -0.189 29.507 29.700 -0.006 0.000 0.752 77 E HN 0.602 nan 8.360 nan 0.000 0.447 78 K N 0.467 120.876 120.400 0.014 0.000 2.097 78 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 78 K C 2.211 178.835 176.600 0.039 0.000 1.049 78 K CA 1.188 57.486 56.287 0.017 0.000 0.933 78 K CB -0.153 32.351 32.500 0.005 0.000 0.717 78 K HN 0.158 nan 8.250 nan 0.000 0.442 79 M N 0.517 120.145 119.600 0.046 0.000 2.080 79 M HA -0.137 4.343 4.480 -0.000 0.000 0.260 79 M C 2.047 178.467 176.300 0.200 0.000 1.068 79 M CA 2.105 57.447 55.300 0.070 0.000 1.109 79 M CB -0.409 32.191 32.600 -0.000 0.000 1.342 79 M HN 0.252 nan 8.290 nan 0.000 0.405 80 G N 0.643 109.536 108.800 0.155 0.000 2.432 80 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.219 80 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.219 80 G C 1.429 176.384 174.900 0.091 0.000 1.135 80 G CA 0.792 45.976 45.100 0.140 0.000 0.767 80 G HN 0.479 nan 8.290 nan 0.000 0.550 81 L N -0.075 121.190 121.223 0.071 0.000 2.012 81 L HA -0.014 4.326 4.340 -0.000 0.000 0.210 81 L C 0.383 177.281 176.870 0.047 0.000 1.073 81 L CA 1.158 56.024 54.840 0.043 0.000 0.748 81 L CB -0.193 41.885 42.059 0.030 0.000 0.891 81 L HN 0.102 nan 8.230 nan 0.000 0.431 82 D N -1.683 118.766 120.400 0.081 0.000 2.468 82 D HA 0.351 4.991 4.640 -0.000 0.000 0.272 82 D C -1.383 175.010 176.300 0.154 0.000 1.221 82 D CA -0.112 53.931 54.000 0.071 0.000 0.860 82 D CB 1.139 41.967 40.800 0.047 0.000 1.190 82 D HN 0.030 nan 8.370 nan 0.000 0.509 83 Y N 1.098 121.391 120.300 -0.013 0.000 2.452 83 Y HA 0.052 4.602 4.550 -0.000 0.000 0.323 83 Y C -0.156 175.742 175.900 -0.003 0.000 1.244 83 Y CA -0.699 57.395 58.100 -0.010 0.000 1.158 83 Y CB 0.624 39.078 38.460 -0.010 0.000 1.332 83 Y HN -0.138 nan 8.280 nan 0.000 0.456 84 M N 1.878 120.520 119.600 -1.597 0.000 2.067 84 M HA -0.037 4.443 4.480 -0.000 0.000 0.260 84 M C 0.116 175.985 176.300 -0.718 0.000 1.069 84 M CA 1.722 56.501 55.300 -0.867 0.000 1.117 84 M CB -0.405 31.937 32.600 -0.431 0.000 1.334 84 M HN 0.700 nan 8.290 nan 0.000 0.407 85 D N 1.015 121.003 120.400 -0.687 0.000 2.405 85 D HA 0.252 4.892 4.640 -0.000 0.000 0.264 85 D C -1.116 175.414 176.300 0.383 0.000 1.240 85 D CA -0.177 53.808 54.000 -0.025 0.000 0.893 85 D CB 0.749 41.580 40.800 0.051 0.000 1.198 85 D HN -0.208 nan 8.370 nan 0.000 0.514 86 V N 2.726 122.914 119.914 0.457 0.000 2.720 86 V HA 0.044 4.164 4.120 -0.000 0.000 0.307 86 V C 0.734 176.925 176.094 0.161 0.000 1.071 86 V CA 0.634 63.169 62.300 0.392 0.000 1.199 86 V CB 0.602 32.560 31.823 0.224 0.000 0.900 86 V HN 0.376 nan 8.190 nan 0.000 0.494 87 E N 2.247 122.478 120.200 0.052 0.000 2.367 87 E HA 0.523 4.873 4.350 -0.000 0.000 0.273 87 E C -0.731 175.858 176.600 -0.019 0.000 0.903 87 E CA -0.554 55.855 56.400 0.016 0.000 0.764 87 E CB 2.318 32.014 29.700 -0.008 0.000 1.252 87 E HN 0.628 nan 8.360 nan 0.000 0.446 88 S N 0.910 116.621 115.700 0.018 0.000 2.738 88 S HA 0.329 4.799 4.470 -0.000 0.000 0.284 88 S C 1.138 175.744 174.600 0.010 0.000 1.146 88 S CA -0.546 57.680 58.200 0.043 0.000 0.997 88 S CB 0.502 63.755 63.200 0.089 0.000 1.081 88 S HN 0.569 nan 8.310 nan 0.000 0.553 89 L N 1.421 122.643 121.223 -0.001 0.000 2.191 89 L HA -0.036 4.304 4.340 -0.000 0.000 0.212 89 L C 2.529 179.402 176.870 0.004 0.000 1.103 89 L CA 1.128 55.965 54.840 -0.006 0.000 0.769 89 L CB -0.482 41.550 42.059 -0.044 0.000 0.908 89 L HN 0.748 nan 8.230 nan 0.000 0.438 90 K N 0.994 121.397 120.400 0.005 0.000 2.152 90 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 90 K C 1.983 178.594 176.600 0.019 0.000 1.048 90 K CA 1.317 57.611 56.287 0.011 0.000 0.933 90 K CB 0.091 32.601 32.500 0.018 0.000 0.721 90 K HN 0.210 nan 8.250 nan 0.000 0.447 91 K N 0.688 121.102 120.400 0.024 0.000 2.360 91 K HA -0.124 4.196 4.320 -0.000 0.000 0.201 91 K C 2.060 178.681 176.600 0.035 0.000 1.046 91 K CA 1.425 57.730 56.287 0.030 0.000 0.945 91 K CB -0.132 32.388 32.500 0.033 0.000 0.750 91 K HN 0.395 nan 8.250 nan 0.000 0.464 92 M N -0.675 118.948 119.600 0.038 0.000 2.202 92 M HA -0.199 4.281 4.480 -0.000 0.000 0.262 92 M C 1.060 177.377 176.300 0.028 0.000 1.063 92 M CA 1.906 57.233 55.300 0.044 0.000 1.097 92 M CB -0.756 31.869 32.600 0.041 0.000 1.382 92 M HN 0.001 nan 8.290 nan 0.000 0.413 93 N N 1.177 119.889 118.700 0.020 0.000 2.120 93 N HA -0.119 4.621 4.740 -0.000 0.000 0.188 93 N C 1.618 177.137 175.510 0.015 0.000 1.024 93 N CA 1.866 54.924 53.050 0.014 0.000 0.852 93 N CB -0.165 38.329 38.487 0.011 0.000 1.003 93 N HN 0.486 nan 8.380 nan 0.000 0.424 94 K N 0.523 120.935 120.400 0.019 0.000 2.063 94 K HA -0.060 4.260 4.320 -0.000 0.000 0.208 94 K C 1.407 178.018 176.600 0.018 0.000 1.048 94 K CA 1.054 57.352 56.287 0.018 0.000 0.928 94 K CB -0.086 32.427 32.500 0.022 0.000 0.713 94 K HN 0.246 nan 8.250 nan 0.000 0.442 95 N N 0.934 119.648 118.700 0.024 0.000 2.188 95 N HA -0.148 4.592 4.740 -0.000 0.000 0.184 95 N C 1.654 177.172 175.510 0.014 0.000 1.018 95 N CA 0.812 53.876 53.050 0.022 0.000 0.858 95 N CB -0.045 38.461 38.487 0.031 0.000 0.989 95 N HN 0.070 nan 8.380 nan 0.000 0.426 96 K N 2.153 122.561 120.400 0.012 0.000 2.063 96 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 96 K C 1.863 178.466 176.600 0.005 0.000 1.048 96 K CA 1.149 57.440 56.287 0.006 0.000 0.928 96 K CB -0.183 32.321 32.500 0.006 0.000 0.713 96 K HN 0.168 nan 8.250 nan 0.000 0.442 97 K N -0.310 120.095 120.400 0.007 0.000 2.002 97 K HA -0.112 4.208 4.320 -0.000 0.000 0.209 97 K C 1.903 178.506 176.600 0.005 0.000 1.048 97 K CA 1.969 58.259 56.287 0.006 0.000 0.930 97 K CB 0.132 32.636 32.500 0.007 0.000 0.714 97 K HN 0.257 nan 8.250 nan 0.000 0.438 98 L N -1.668 119.558 121.223 0.006 0.000 3.583 98 L HA 0.085 4.425 4.340 -0.000 0.000 0.402 98 L C -0.959 175.915 176.870 0.007 0.000 0.981 98 L CA -0.234 54.609 54.840 0.005 0.000 1.807 98 L CB 0.609 42.670 42.059 0.004 0.000 2.565 98 L HN -0.209 nan 8.230 nan 0.000 0.547 99 V N 4.036 123.956 119.914 0.010 0.000 2.583 99 V HA -0.008 4.112 4.120 -0.000 0.000 0.302 99 V C 0.166 176.270 176.094 0.016 0.000 1.033 99 V CA 0.895 63.204 62.300 0.014 0.000 1.194 99 V CB 0.225 32.059 31.823 0.018 0.000 0.879 99 V HN 0.215 nan 8.190 nan 0.000 0.482 100 K N 4.720 125.128 120.400 0.014 0.000 3.262 100 K HA 0.190 4.510 4.320 -0.000 0.000 0.166 100 K C -0.218 176.391 176.600 0.015 0.000 1.091 100 K CA -0.308 55.988 56.287 0.015 0.000 0.798 100 K CB 0.884 33.389 32.500 0.008 0.000 0.953 100 K HN 0.851 nan 8.250 nan 0.000 0.588 101 K N 1.333 121.744 120.400 0.019 0.000 2.459 101 K HA 0.472 4.792 4.320 -0.000 0.000 0.218 101 K C -0.269 176.344 176.600 0.021 0.000 1.067 101 K CA -0.789 55.507 56.287 0.014 0.000 1.045 101 K CB -0.147 32.358 32.500 0.008 0.000 1.623 101 K HN 0.110 nan 8.250 nan 0.000 0.509 102 L N -2.178 119.060 121.223 0.025 0.000 2.765 102 L HA 0.468 4.808 4.340 -0.000 0.000 0.254 102 L C 0.292 177.181 176.870 0.032 0.000 0.939 102 L CA -0.728 54.133 54.840 0.036 0.000 0.949 102 L CB 0.433 42.533 42.059 0.069 0.000 1.521 102 L HN 0.177 nan 8.230 nan 0.000 0.434 103 A N 1.450 124.289 122.820 0.031 0.000 1.897 103 A HA 0.236 4.556 4.320 -0.000 0.000 0.215 103 A C 0.771 178.372 177.584 0.028 0.000 1.181 103 A CA 1.973 54.023 52.037 0.022 0.000 0.620 103 A CB -0.229 18.781 19.000 0.017 0.000 0.821 103 A HN 0.904 nan 8.150 nan 0.000 0.443 104 K N -1.821 118.614 120.400 0.058 0.000 2.533 104 K HA 0.692 5.012 4.320 -0.000 0.000 0.272 104 K C -1.554 175.113 176.600 0.112 0.000 0.985 104 K CA -0.948 55.377 56.287 0.064 0.000 0.876 104 K CB 1.582 34.117 32.500 0.058 0.000 1.452 104 K HN -0.022 nan 8.250 nan 0.000 0.439 105 K N 0.885 121.353 120.400 0.113 0.000 2.371 105 K HA 0.385 4.705 4.320 -0.000 0.000 0.251 105 K C -1.952 174.786 176.600 0.231 0.000 0.934 105 K CA -0.909 55.482 56.287 0.174 0.000 0.798 105 K CB 1.829 34.426 32.500 0.162 0.000 1.204 105 K HN 0.580 nan 8.250 nan 0.000 0.427 106 Y N 1.465 121.843 120.300 0.131 0.000 2.477 106 Y HA 0.458 5.008 4.550 -0.000 0.000 0.347 106 Y C -1.316 174.689 175.900 0.175 0.000 0.981 106 Y CA -0.524 57.630 58.100 0.090 0.000 1.033 106 Y CB 1.542 39.983 38.460 -0.032 0.000 1.245 106 Y HN 0.693 nan 8.280 nan 0.000 0.455 107 H N 2.018 120.589 119.070 -0.832 0.000 3.016 107 H HA 0.776 5.332 4.556 -0.000 0.000 0.362 107 H C -0.918 173.985 175.328 -0.709 0.000 1.233 107 H CA -0.298 55.419 56.048 -0.552 0.000 1.124 107 H CB 1.762 31.332 29.762 -0.321 0.000 1.850 107 H HN 0.840 nan 8.280 nan 0.000 0.549 108 A N 0.859 123.526 122.820 -0.254 0.000 2.257 108 A HA 0.341 4.661 4.320 -0.000 0.000 0.289 108 A C 0.329 177.812 177.584 -0.167 0.000 1.095 108 A CA -0.309 51.620 52.037 -0.180 0.000 0.836 108 A CB 0.057 19.071 19.000 0.024 0.000 1.111 108 A HN 0.655 nan 8.150 nan 0.000 0.497 109 F N -0.277 119.662 119.950 -0.018 0.000 2.134 109 F HA -0.149 4.378 4.527 -0.000 0.000 0.299 109 F C 2.051 177.854 175.800 0.005 0.000 1.097 109 F CA 1.766 59.762 58.000 -0.008 0.000 1.264 109 F CB -0.323 38.680 39.000 0.006 0.000 1.001 109 F HN 0.557 nan 8.300 nan 0.000 0.479 110 L N -0.123 121.226 121.223 0.209 0.000 2.083 110 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 110 L C 2.489 179.404 176.870 0.075 0.000 1.083 110 L CA 1.470 56.387 54.840 0.127 0.000 0.752 110 L CB -0.484 41.645 42.059 0.117 0.000 0.899 110 L HN 0.152 nan 8.230 nan 0.000 0.433 111 A N -1.050 121.811 122.820 0.068 0.000 1.969 111 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 111 A C 2.289 179.909 177.584 0.060 0.000 1.169 111 A CA 1.670 53.748 52.037 0.069 0.000 0.635 111 A CB -0.619 18.456 19.000 0.125 0.000 0.810 111 A HN 0.520 nan 8.150 nan 0.000 0.445 112 S N -0.407 115.308 115.700 0.025 0.000 2.440 112 S HA -0.171 4.299 4.470 -0.000 0.000 0.238 112 S C 1.793 176.385 174.600 -0.014 0.000 1.010 112 S CA 1.510 59.692 58.200 -0.030 0.000 0.972 112 S CB -0.196 62.977 63.200 -0.045 0.000 0.774 112 S HN 0.727 nan 8.310 nan 0.000 0.501 113 E N 1.903 122.109 120.200 0.010 0.000 2.031 113 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 113 E C 2.080 178.676 176.600 -0.008 0.000 0.994 113 E CA 1.380 57.782 56.400 0.003 0.000 0.800 113 E CB -0.440 29.264 29.700 0.006 0.000 0.752 113 E HN 0.436 nan 8.360 nan 0.000 0.447 114 A N 0.857 123.674 122.820 -0.004 0.000 1.930 114 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 114 A C 2.322 179.899 177.584 -0.012 0.000 1.175 114 A CA 1.358 53.392 52.037 -0.005 0.000 0.627 114 A CB -1.022 17.980 19.000 0.003 0.000 0.815 114 A HN 0.532 nan 8.150 nan 0.000 0.443 115 I N -2.025 118.529 120.570 -0.026 0.000 2.335 115 I HA -0.221 3.949 4.170 -0.000 0.000 0.251 115 I C 2.219 178.277 176.117 -0.099 0.000 1.129 115 I CA 1.803 63.044 61.300 -0.099 0.000 1.402 115 I CB -0.376 37.474 38.000 -0.251 0.000 1.069 115 I HN 0.300 nan 8.210 nan 0.000 0.424 116 I N 1.477 122.006 120.570 -0.069 0.000 2.335 116 I HA -0.281 3.889 4.170 -0.000 0.000 0.251 116 I C 2.367 178.458 176.117 -0.044 0.000 1.129 116 I CA 1.486 62.752 61.300 -0.056 0.000 1.402 116 I CB -0.234 37.745 38.000 -0.036 0.000 1.069 116 I HN 0.207 nan 8.210 nan 0.000 0.424 117 K N 0.554 120.935 120.400 -0.033 0.000 2.152 117 K HA -0.234 4.086 4.320 -0.000 0.000 0.206 117 K C 1.938 178.523 176.600 -0.026 0.000 1.048 117 K CA 1.526 57.800 56.287 -0.023 0.000 0.933 117 K CB -0.463 32.029 32.500 -0.013 0.000 0.721 117 K HN 0.594 nan 8.250 nan 0.000 0.447 118 Q N 0.288 120.066 119.800 -0.037 0.000 2.297 118 Q HA 0.004 4.344 4.340 -0.000 0.000 0.204 118 Q C 2.127 178.096 176.000 -0.052 0.000 0.962 118 Q CA 0.366 56.144 55.803 -0.041 0.000 0.879 118 Q CB -0.118 28.587 28.738 -0.054 0.000 0.947 118 Q HN 0.292 nan 8.270 nan 0.000 0.462 119 I N 1.681 122.215 120.570 -0.060 0.000 2.151 119 I HA -0.223 3.947 4.170 -0.000 0.000 0.243 119 I C -0.797 175.292 176.117 -0.047 0.000 1.080 119 I CA 1.086 62.349 61.300 -0.061 0.000 1.339 119 I CB -0.638 37.330 38.000 -0.054 0.000 1.039 119 I HN 0.151 nan 8.210 nan 0.000 0.409 120 P HA -0.215 nan 4.420 nan 0.000 0.215 120 P C 1.261 178.542 177.300 -0.032 0.000 1.157 120 P CA 1.723 64.805 63.100 -0.030 0.000 0.874 120 P CB -0.340 31.347 31.700 -0.022 0.000 0.790 121 R N -0.381 120.101 120.500 -0.030 0.000 2.075 121 R HA 0.106 4.446 4.340 -0.000 0.000 0.226 121 R C 2.693 178.971 176.300 -0.036 0.000 1.114 121 R CA 0.815 56.898 56.100 -0.028 0.000 0.972 121 R CB -1.480 28.808 30.300 -0.020 0.000 0.869 121 R HN 0.323 nan 8.270 nan 0.000 0.437 122 L N 0.818 122.014 121.223 -0.045 0.000 2.093 122 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 122 L C 2.602 179.428 176.870 -0.072 0.000 1.085 122 L CA 0.750 55.555 54.840 -0.058 0.000 0.755 122 L CB -0.514 41.502 42.059 -0.072 0.000 0.904 122 L HN 0.126 nan 8.230 nan 0.000 0.435 123 L N 0.112 121.293 121.223 -0.070 0.000 2.042 123 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 123 L C 2.432 179.257 176.870 -0.075 0.000 1.076 123 L CA 1.749 56.544 54.840 -0.076 0.000 0.749 123 L CB -0.610 41.414 42.059 -0.059 0.000 0.893 123 L HN 0.264 nan 8.230 nan 0.000 0.432 124 G N 0.320 109.085 108.800 -0.058 0.000 2.440 124 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.218 124 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.218 124 G C -0.350 174.512 174.900 -0.063 0.000 1.154 124 G CA 0.743 45.810 45.100 -0.055 0.000 0.767 124 G HN 0.492 nan 8.290 nan 0.000 0.552 125 P HA 0.112 nan 4.420 nan 0.000 0.237 125 P C 1.216 178.452 177.300 -0.108 0.000 1.178 125 P CA 1.343 64.400 63.100 -0.072 0.000 0.766 125 P CB -0.085 31.582 31.700 -0.055 0.000 0.876 126 G N 0.161 108.882 108.800 -0.132 0.000 2.141 126 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.242 126 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.242 126 G C 0.787 175.554 174.900 -0.222 0.000 0.982 126 G CA 0.274 45.251 45.100 -0.206 0.000 0.662 126 G HN 0.340 nan 8.290 nan 0.000 0.527 127 L N -0.022 121.114 121.223 -0.145 0.000 2.156 127 L HA 0.052 4.392 4.340 -0.000 0.000 0.208 127 L C 1.613 178.407 176.870 -0.127 0.000 1.095 127 L CA 0.705 55.477 54.840 -0.113 0.000 0.770 127 L CB -0.460 41.559 42.059 -0.066 0.000 0.914 127 L HN 0.385 nan 8.230 nan 0.000 0.439 128 N N 1.614 120.228 118.700 -0.143 0.000 2.219 128 N HA -0.106 4.634 4.740 -0.000 0.000 0.263 128 N C -0.265 175.157 175.510 -0.146 0.000 1.269 128 N CA 0.401 53.362 53.050 -0.148 0.000 0.831 128 N CB 0.421 38.834 38.487 -0.123 0.000 1.059 128 N HN -0.037 nan 8.380 nan 0.000 0.475 129 K N 1.916 122.207 120.400 -0.181 0.000 2.326 129 K HA 0.571 4.891 4.320 -0.000 0.000 0.275 129 K C -0.506 176.049 176.600 -0.075 0.000 1.018 129 K CA -0.194 56.008 56.287 -0.141 0.000 0.962 129 K CB 1.003 33.350 32.500 -0.255 0.000 0.953 129 K HN 0.615 nan 8.250 nan 0.000 0.475 130 A N 0.746 123.588 122.820 0.037 0.000 2.574 130 A HA 0.570 4.890 4.320 -0.000 0.000 0.297 130 A C 0.900 178.540 177.584 0.094 0.000 1.062 130 A CA -0.424 51.675 52.037 0.103 0.000 0.686 130 A CB 1.377 20.561 19.000 0.307 0.000 1.285 130 A HN 0.620 nan 8.150 nan 0.000 0.403 131 G N 0.610 109.425 108.800 0.025 0.000 2.422 131 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.218 131 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.218 131 G C 1.209 176.108 174.900 -0.002 0.000 1.146 131 G CA 1.319 46.427 45.100 0.013 0.000 0.769 131 G HN 0.787 nan 8.290 nan 0.000 0.547 132 K N -0.448 119.911 120.400 -0.068 0.000 2.103 132 K HA -0.034 4.286 4.320 -0.000 0.000 0.207 132 K C 0.358 176.696 176.600 -0.437 0.000 1.048 132 K CA 0.719 56.827 56.287 -0.298 0.000 0.930 132 K CB -0.147 32.030 32.500 -0.538 0.000 0.716 132 K HN 0.389 nan 8.250 nan 0.000 0.444 133 F N 1.418 121.378 119.950 0.016 0.000 2.611 133 F HA 0.242 4.769 4.527 -0.000 0.000 0.321 133 F C -2.202 173.623 175.800 0.043 0.000 1.208 133 F CA -2.938 55.076 58.000 0.024 0.000 1.249 133 F CB 0.069 39.075 39.000 0.010 0.000 1.514 133 F HN -0.223 nan 8.300 nan 0.000 0.561 134 P HA -0.188 nan 4.420 nan 0.000 0.090 134 P C 0.730 178.167 177.300 0.229 0.000 0.629 134 P CA 1.000 64.185 63.100 0.142 0.000 1.141 134 P CB -0.494 31.273 31.700 0.112 0.000 1.625 135 T N -0.947 113.732 114.554 0.208 0.000 3.231 135 T HA 0.317 4.667 4.350 -0.000 0.000 0.292 135 T C 0.072 174.670 174.700 -0.170 0.000 1.001 135 T CA -0.351 61.932 62.100 0.306 0.000 0.920 135 T CB -0.112 68.884 68.868 0.212 0.000 1.140 135 T HN 0.240 nan 8.240 nan 0.000 0.525 136 L N 1.642 122.717 121.223 -0.247 0.000 2.446 136 L HA 0.792 5.132 4.340 -0.000 0.000 0.268 136 L C -1.876 174.635 176.870 -0.599 0.000 0.975 136 L CA -0.694 53.771 54.840 -0.626 0.000 0.848 136 L CB 1.509 43.238 42.059 -0.550 0.000 1.225 136 L HN 0.070 nan 8.230 nan 0.000 0.410 137 V N 2.264 121.856 119.914 -0.536 0.000 3.225 137 V HA 0.170 4.290 4.120 -0.000 0.000 0.293 137 V C 0.488 176.717 176.094 0.225 0.000 1.405 137 V CA -0.288 62.012 62.300 -0.001 0.000 1.038 137 V CB 2.003 34.011 31.823 0.308 0.000 1.123 137 V HN 0.670 nan 8.190 nan 0.000 0.447 138 S N -0.021 116.012 115.700 0.556 0.000 2.428 138 S HA -0.066 4.404 4.470 -0.000 0.000 0.230 138 S C 0.870 175.702 174.600 0.387 0.000 1.014 138 S CA 1.051 59.512 58.200 0.435 0.000 0.957 138 S CB -0.321 63.122 63.200 0.404 0.000 0.784 138 S HN 0.846 nan 8.310 nan 0.000 0.499 139 H N 2.147 121.351 119.070 0.223 0.000 2.768 139 H HA 0.274 4.830 4.556 -0.000 0.000 0.219 139 H C 1.365 176.797 175.328 0.173 0.000 1.898 139 H CA -0.099 56.042 56.048 0.156 0.000 1.313 139 H CB -0.094 29.739 29.762 0.117 0.000 1.701 139 H HN 0.368 nan 8.280 nan 0.000 0.534 140 Q N 1.932 121.916 119.800 0.307 0.000 2.084 140 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 140 Q C 1.506 177.481 176.000 -0.041 0.000 0.978 140 Q CA 1.895 57.891 55.803 0.321 0.000 0.844 140 Q CB 0.313 29.286 28.738 0.391 0.000 0.898 140 Q HN 0.866 nan 8.270 nan 0.000 0.426 141 E N -0.376 119.831 120.200 0.012 0.000 2.077 141 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 141 E C 2.122 178.698 176.600 -0.040 0.000 0.989 141 E CA 1.549 57.937 56.400 -0.019 0.000 0.800 141 E CB -0.492 29.209 29.700 0.001 0.000 0.746 141 E HN 0.198 nan 8.360 nan 0.000 0.452 142 S N 0.608 116.311 115.700 0.004 0.000 2.368 142 S HA -0.105 4.365 4.470 -0.000 0.000 0.225 142 S C 1.934 176.504 174.600 -0.050 0.000 1.030 142 S CA 0.876 59.086 58.200 0.015 0.000 0.999 142 S CB -0.344 62.915 63.200 0.098 0.000 0.844 142 S HN 0.411 nan 8.310 nan 0.000 0.459 143 L N 1.550 122.677 121.223 -0.159 0.000 2.046 143 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 143 L C 2.269 178.943 176.870 -0.326 0.000 1.077 143 L CA 2.028 56.692 54.840 -0.293 0.000 0.747 143 L CB -1.325 40.341 42.059 -0.656 0.000 0.896 143 L HN 0.320 nan 8.230 nan 0.000 0.432 144 E N 0.368 120.337 120.200 -0.386 0.000 2.110 144 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 144 E C 2.195 178.762 176.600 -0.055 0.000 0.988 144 E CA 1.306 57.589 56.400 -0.195 0.000 0.804 144 E CB -0.242 29.407 29.700 -0.085 0.000 0.745 144 E HN 0.584 nan 8.360 nan 0.000 0.458 145 A N 1.594 124.393 122.820 -0.035 0.000 1.902 145 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 145 A C 2.095 179.711 177.584 0.053 0.000 1.181 145 A CA 1.671 53.717 52.037 0.016 0.000 0.623 145 A CB -0.319 18.693 19.000 0.020 0.000 0.818 145 A HN 0.138 nan 8.150 nan 0.000 0.443 146 K N -0.168 120.267 120.400 0.058 0.000 2.026 146 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 146 K C 1.985 178.633 176.600 0.081 0.000 1.048 146 K CA 1.693 58.078 56.287 0.164 0.000 0.929 146 K CB -0.567 32.030 32.500 0.162 0.000 0.713 146 K HN 0.518 nan 8.250 nan 0.000 0.439 147 V N -0.194 119.729 119.914 0.016 0.000 2.343 147 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 147 V C 1.907 177.996 176.094 -0.007 0.000 1.051 147 V CA 2.253 64.552 62.300 -0.003 0.000 1.036 147 V CB -0.957 30.865 31.823 -0.001 0.000 0.654 147 V HN 0.284 nan 8.190 nan 0.000 0.451 148 N N 0.729 119.435 118.700 0.010 0.000 2.166 148 N HA -0.235 4.505 4.740 -0.000 0.000 0.186 148 N C 1.850 177.360 175.510 -0.000 0.000 1.019 148 N CA 1.498 54.554 53.050 0.010 0.000 0.856 148 N CB -0.248 38.252 38.487 0.021 0.000 0.993 148 N HN 0.663 nan 8.380 nan 0.000 0.426 149 E N -0.543 119.668 120.200 0.019 0.000 2.051 149 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 149 E C 0.188 176.720 176.600 -0.113 0.000 0.991 149 E CA 1.500 57.914 56.400 0.025 0.000 0.799 149 E CB 0.029 29.889 29.700 0.266 0.000 0.748 149 E HN 0.245 nan 8.360 nan 0.000 0.449 150 T N -1.456 112.967 114.554 -0.217 0.000 5.386 150 T HA -0.079 4.271 4.350 -0.000 0.000 0.238 150 T C -0.942 173.577 174.700 -0.301 0.000 1.837 150 T CA 0.070 62.037 62.100 -0.222 0.000 0.991 150 T CB -1.293 67.450 68.868 -0.208 0.000 0.480 150 T HN 0.142 nan 8.240 nan 0.000 0.200 151 K N 1.379 121.642 120.400 -0.228 0.000 2.237 151 K HA 0.768 5.088 4.320 -0.000 0.000 0.270 151 K C 0.157 176.722 176.600 -0.059 0.000 1.015 151 K CA 0.237 56.438 56.287 -0.144 0.000 0.949 151 K CB 0.875 33.371 32.500 -0.007 0.000 0.976 151 K HN 0.442 nan 8.250 nan 0.000 0.472 152 A N 2.140 124.946 122.820 -0.023 0.000 2.384 152 A HA 0.455 4.775 4.320 -0.000 0.000 0.312 152 A C -0.769 176.845 177.584 0.050 0.000 1.113 152 A CA -0.642 51.399 52.037 0.006 0.000 0.779 152 A CB 1.826 20.825 19.000 -0.001 0.000 1.307 152 A HN 0.671 nan 8.150 nan 0.000 0.436 153 T N 0.122 114.719 114.554 0.072 0.000 2.895 153 T HA 0.616 4.966 4.350 -0.000 0.000 0.283 153 T C -1.131 173.639 174.700 0.117 0.000 1.014 153 T CA -0.295 61.886 62.100 0.135 0.000 1.037 153 T CB 0.702 69.689 68.868 0.198 0.000 1.006 153 T HN 0.729 nan 8.240 nan 0.000 0.468 154 V N 4.324 124.321 119.914 0.139 0.000 2.686 154 V HA 0.732 4.852 4.120 -0.000 0.000 0.306 154 V C -0.741 175.436 176.094 0.138 0.000 1.065 154 V CA -0.868 61.497 62.300 0.110 0.000 0.894 154 V CB 2.014 33.887 31.823 0.083 0.000 1.004 154 V HN 0.893 nan 8.190 nan 0.000 0.424 155 K N 4.546 125.012 120.400 0.110 0.000 2.535 155 K HA 0.582 4.902 4.320 -0.000 0.000 0.251 155 K C -0.908 175.668 176.600 -0.040 0.000 0.942 155 K CA -0.589 55.731 56.287 0.055 0.000 0.798 155 K CB 1.361 33.889 32.500 0.048 0.000 1.267 155 K HN 0.483 nan 8.250 nan 0.000 0.434 156 F N 1.914 121.871 119.950 0.011 0.000 2.429 156 F HA 0.505 5.032 4.527 -0.000 0.000 0.348 156 F C 0.341 176.129 175.800 -0.020 0.000 1.109 156 F CA -0.366 57.622 58.000 -0.021 0.000 1.232 156 F CB 0.580 39.548 39.000 -0.053 0.000 1.157 156 F HN 0.314 nan 8.300 nan 0.000 0.564 157 Q N 2.582 122.333 119.800 -0.082 0.000 2.199 157 Q HA 0.368 4.708 4.340 -0.000 0.000 0.205 157 Q C 1.286 177.260 176.000 -0.044 0.000 1.001 157 Q CA -0.742 54.973 55.803 -0.147 0.000 1.019 157 Q CB 1.153 29.835 28.738 -0.094 0.000 1.132 157 Q HN 0.938 nan 8.270 nan 0.000 0.530 158 L N 0.269 121.460 121.223 -0.054 0.000 2.549 158 L HA -0.101 4.239 4.340 -0.000 0.000 0.230 158 L C 0.952 177.827 176.870 0.008 0.000 1.162 158 L CA 1.209 56.038 54.840 -0.018 0.000 0.834 158 L CB -0.063 41.979 42.059 -0.027 0.000 0.947 158 L HN 0.263 nan 8.230 nan 0.000 0.452 159 K N 0.563 120.964 120.400 0.002 0.000 2.934 159 K HA 0.111 4.431 4.320 -0.000 0.000 0.210 159 K C 0.011 176.569 176.600 -0.069 0.000 1.122 159 K CA -0.140 56.138 56.287 -0.015 0.000 1.033 159 K CB 0.486 32.982 32.500 -0.007 0.000 0.779 159 K HN 0.076 nan 8.250 nan 0.000 0.459 160 K N -1.163 119.225 120.400 -0.019 0.000 3.230 160 K HA -0.141 4.179 4.320 -0.000 0.000 0.285 160 K C -0.945 175.509 176.600 -0.243 0.000 1.196 160 K CA 0.490 56.729 56.287 -0.080 0.000 0.838 160 K CB -2.763 29.660 32.500 -0.129 0.000 1.262 160 K HN 0.017 nan 8.250 nan 0.000 0.492 161 V N 0.890 120.720 119.914 -0.140 0.000 2.834 161 V HA 0.703 4.823 4.120 -0.000 0.000 0.313 161 V C 0.090 176.192 176.094 0.013 0.000 1.060 161 V CA -0.729 61.494 62.300 -0.128 0.000 0.989 161 V CB 1.570 33.354 31.823 -0.064 0.000 1.041 161 V HN 0.377 nan 8.190 nan 0.000 0.459 162 L N 3.829 125.073 121.223 0.035 0.000 2.370 162 L HA 0.952 5.292 4.340 -0.000 0.000 0.266 162 L C -0.655 176.255 176.870 0.067 0.000 1.002 162 L CA -0.026 54.862 54.840 0.080 0.000 0.818 162 L CB 1.839 43.949 42.059 0.085 0.000 1.325 162 L HN 0.987 nan 8.230 nan 0.000 0.418 163 C N 3.245 122.584 119.300 0.064 0.000 3.170 163 C HA 0.930 5.390 4.460 -0.000 0.000 0.319 163 C C -0.621 174.398 174.990 0.049 0.000 1.260 163 C CA -1.006 58.045 59.018 0.055 0.000 1.374 163 C CB 0.891 28.657 27.740 0.043 0.000 1.739 163 C HN 1.281 nan 8.230 nan 0.000 0.479 164 M N 2.085 121.710 119.600 0.043 0.000 2.523 164 M HA 0.624 5.104 4.480 -0.000 0.000 0.287 164 M C -0.584 175.730 176.300 0.024 0.000 1.160 164 M CA 0.123 55.442 55.300 0.032 0.000 0.902 164 M CB 1.545 34.166 32.600 0.035 0.000 1.752 164 M HN 1.329 nan 8.290 nan 0.000 0.504 165 G N 1.207 110.014 108.800 0.012 0.000 2.444 165 G HA2 0.512 4.472 3.960 -0.000 0.000 0.268 165 G HA3 0.512 4.472 3.960 -0.000 0.000 0.268 165 G C 0.289 175.185 174.900 -0.006 0.000 1.203 165 G CA -0.090 45.011 45.100 0.003 0.000 0.835 165 G HN 1.398 nan 8.290 nan 0.000 0.543 166 V N -1.931 117.975 119.914 -0.013 0.000 3.372 166 V HA 0.736 4.856 4.120 -0.000 0.000 0.304 166 V C 0.461 176.539 176.094 -0.027 0.000 1.530 166 V CA 0.638 62.928 62.300 -0.016 0.000 1.080 166 V CB -0.997 30.822 31.823 -0.007 0.000 0.929 166 V HN 1.971 nan 8.190 nan 0.000 0.455 167 A N -0.753 122.046 122.820 -0.035 0.000 2.306 167 A HA 0.627 4.947 4.320 -0.000 0.000 0.289 167 A C -1.419 176.131 177.584 -0.058 0.000 0.993 167 A CA 0.173 52.184 52.037 -0.044 0.000 0.548 167 A CB 0.246 19.220 19.000 -0.043 0.000 1.524 167 A HN 0.850 nan 8.150 nan 0.000 0.627 168 V N -0.077 119.794 119.914 -0.072 0.000 2.919 168 V HA 0.600 4.720 4.120 -0.000 0.000 0.316 168 V C 1.685 177.694 176.094 -0.140 0.000 1.077 168 V CA 0.319 62.559 62.300 -0.100 0.000 0.977 168 V CB 1.633 33.406 31.823 -0.083 0.000 1.039 168 V HN 1.880 nan 8.190 nan 0.000 0.441 169 G N 1.084 109.737 108.800 -0.244 0.000 2.462 169 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.220 169 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.220 169 G C 0.983 175.709 174.900 -0.290 0.000 1.121 169 G CA 1.053 45.929 45.100 -0.372 0.000 0.758 169 G HN 0.814 nan 8.290 nan 0.000 0.559 170 N N -0.374 118.207 118.700 -0.198 0.000 2.244 170 N HA 0.070 4.810 4.740 -0.000 0.000 0.183 170 N C 0.705 176.180 175.510 -0.058 0.000 1.016 170 N CA -0.356 52.639 53.050 -0.091 0.000 0.866 170 N CB 0.005 38.465 38.487 -0.045 0.000 0.980 170 N HN 0.252 nan 8.380 nan 0.000 0.430 171 L N 1.677 122.861 121.223 -0.065 0.000 2.483 171 L HA 0.014 4.354 4.340 -0.000 0.000 0.275 171 L C 0.914 177.765 176.870 -0.032 0.000 1.220 171 L CA -0.464 54.352 54.840 -0.040 0.000 0.833 171 L CB 0.379 42.415 42.059 -0.037 0.000 1.102 171 L HN 0.206 nan 8.230 nan 0.000 0.490 172 S N 1.994 117.683 115.700 -0.017 0.000 2.573 172 S HA 0.032 4.502 4.470 -0.000 0.000 0.277 172 S C 1.044 175.638 174.600 -0.011 0.000 1.346 172 S CA -0.450 57.744 58.200 -0.009 0.000 1.034 172 S CB 0.859 64.057 63.200 -0.003 0.000 0.879 172 S HN 0.712 nan 8.310 nan 0.000 0.528 173 M N 0.113 119.709 119.600 -0.006 0.000 2.159 173 M HA -0.105 4.375 4.480 -0.000 0.000 0.263 173 M C 0.842 177.139 176.300 -0.004 0.000 1.063 173 M CA 1.818 57.115 55.300 -0.005 0.000 1.110 173 M CB -0.862 31.739 32.600 0.002 0.000 1.374 173 M HN 0.512 nan 8.290 nan 0.000 0.411 174 D N 1.277 121.677 120.400 -0.001 0.000 2.117 174 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 174 D C 1.959 178.257 176.300 -0.002 0.000 0.987 174 D CA 1.584 55.584 54.000 -0.001 0.000 0.829 174 D CB -0.291 40.510 40.800 0.001 0.000 0.961 174 D HN 0.626 nan 8.370 nan 0.000 0.460 175 E N 0.604 120.801 120.200 -0.004 0.000 2.106 175 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 175 E C 2.043 178.638 176.600 -0.008 0.000 0.984 175 E CA 0.727 57.124 56.400 -0.005 0.000 0.806 175 E CB 0.082 29.778 29.700 -0.007 0.000 0.750 175 E HN 0.222 nan 8.360 nan 0.000 0.458 176 K N 0.810 121.203 120.400 -0.013 0.000 2.097 176 K HA -0.199 4.121 4.320 -0.000 0.000 0.206 176 K C 2.418 179.012 176.600 -0.010 0.000 1.049 176 K CA 1.592 57.869 56.287 -0.016 0.000 0.933 176 K CB -0.074 32.412 32.500 -0.023 0.000 0.717 176 K HN 0.228 nan 8.250 nan 0.000 0.442 177 Q N 0.675 120.472 119.800 -0.006 0.000 2.079 177 Q HA -0.160 4.180 4.340 -0.000 0.000 0.200 177 Q C 2.132 178.128 176.000 -0.007 0.000 0.974 177 Q CA 1.276 57.076 55.803 -0.005 0.000 0.840 177 Q CB -0.395 28.341 28.738 -0.002 0.000 0.898 177 Q HN 0.195 nan 8.270 nan 0.000 0.430 178 I N 1.504 122.071 120.570 -0.004 0.000 2.226 178 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 178 I C 2.254 178.371 176.117 0.001 0.000 1.100 178 I CA 1.602 62.900 61.300 -0.002 0.000 1.374 178 I CB -0.164 37.838 38.000 0.003 0.000 1.057 178 I HN 0.219 nan 8.210 nan 0.000 0.413 179 Q N -0.437 119.363 119.800 0.000 0.000 2.084 179 Q HA -0.270 4.070 4.340 -0.000 0.000 0.202 179 Q C 2.291 178.290 176.000 -0.001 0.000 0.978 179 Q CA 1.828 57.631 55.803 0.000 0.000 0.844 179 Q CB -0.338 28.395 28.738 -0.008 0.000 0.898 179 Q HN 0.616 nan 8.270 nan 0.000 0.426 180 Q N 0.513 120.311 119.800 -0.005 0.000 2.084 180 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 180 Q C 1.964 177.958 176.000 -0.009 0.000 0.978 180 Q CA 1.063 56.864 55.803 -0.004 0.000 0.844 180 Q CB -0.003 28.732 28.738 -0.004 0.000 0.898 180 Q HN 0.327 nan 8.270 nan 0.000 0.426 181 N N 0.711 119.402 118.700 -0.015 0.000 2.188 181 N HA -0.151 4.589 4.740 -0.000 0.000 0.184 181 N C 1.839 177.339 175.510 -0.017 0.000 1.018 181 N CA 0.742 53.776 53.050 -0.027 0.000 0.858 181 N CB -0.181 38.287 38.487 -0.033 0.000 0.989 181 N HN 0.322 nan 8.380 nan 0.000 0.426 182 I N 1.816 122.385 120.570 -0.001 0.000 2.226 182 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 182 I C 2.266 178.395 176.117 0.019 0.000 1.100 182 I CA 1.308 62.615 61.300 0.013 0.000 1.374 182 I CB -0.802 37.216 38.000 0.029 0.000 1.057 182 I HN 0.330 nan 8.210 nan 0.000 0.413 183 Q N 0.196 120.006 119.800 0.017 0.000 2.096 183 Q HA -0.247 4.093 4.340 -0.000 0.000 0.204 183 Q C 2.305 178.322 176.000 0.027 0.000 0.982 183 Q CA 1.966 57.783 55.803 0.024 0.000 0.850 183 Q CB -0.025 28.725 28.738 0.020 0.000 0.901 183 Q HN 0.495 nan 8.270 nan 0.000 0.422 184 M N -0.506 119.102 119.600 0.013 0.000 2.132 184 M HA -0.149 4.331 4.480 -0.000 0.000 0.263 184 M C 2.493 178.819 176.300 0.043 0.000 1.065 184 M CA 1.487 56.795 55.300 0.014 0.000 1.122 184 M CB -0.251 32.332 32.600 -0.028 0.000 1.365 184 M HN 0.152 nan 8.290 nan 0.000 0.411 185 S N 0.155 115.866 115.700 0.019 0.000 2.382 185 S HA -0.107 4.363 4.470 -0.000 0.000 0.228 185 S C 1.821 176.485 174.600 0.106 0.000 1.027 185 S CA 1.173 59.393 58.200 0.034 0.000 0.991 185 S CB -0.229 62.964 63.200 -0.011 0.000 0.823 185 S HN 0.274 nan 8.310 nan 0.000 0.469 186 V N 2.875 122.833 119.914 0.072 0.000 2.343 186 V HA -0.152 3.968 4.120 -0.000 0.000 0.247 186 V C 2.359 178.500 176.094 0.078 0.000 1.051 186 V CA 1.930 64.273 62.300 0.072 0.000 1.036 186 V CB -0.928 30.927 31.823 0.054 0.000 0.654 186 V HN 0.498 nan 8.190 nan 0.000 0.451 187 N N -0.038 118.709 118.700 0.078 0.000 2.120 187 N HA -0.184 4.556 4.740 -0.000 0.000 0.188 187 N C 1.687 177.234 175.510 0.063 0.000 1.024 187 N CA 1.655 54.741 53.050 0.060 0.000 0.852 187 N CB -0.594 37.926 38.487 0.055 0.000 1.003 187 N HN 0.531 nan 8.380 nan 0.000 0.424 188 F N 1.683 121.613 119.950 -0.033 0.000 2.134 188 F HA -0.061 4.466 4.527 -0.000 0.000 0.299 188 F C 2.238 178.019 175.800 -0.031 0.000 1.097 188 F CA 0.862 58.837 58.000 -0.042 0.000 1.264 188 F CB -0.290 38.681 39.000 -0.049 0.000 1.001 188 F HN -0.001 nan 8.300 nan 0.000 0.479 189 L N -0.424 120.899 121.223 0.167 0.000 2.083 189 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 189 L C 2.048 178.896 176.870 -0.037 0.000 1.083 189 L CA 1.230 56.119 54.840 0.081 0.000 0.752 189 L CB -0.378 41.737 42.059 0.093 0.000 0.899 189 L HN 0.038 nan 8.230 nan 0.000 0.433 190 V N -0.017 119.875 119.914 -0.036 0.000 2.626 190 V HA -0.137 3.983 4.120 -0.000 0.000 0.252 190 V C 1.521 177.554 176.094 -0.101 0.000 1.067 190 V CA 0.925 63.195 62.300 -0.050 0.000 1.081 190 V CB -0.922 30.888 31.823 -0.021 0.000 0.686 190 V HN 0.676 nan 8.190 nan 0.000 0.468 191 S N 1.547 117.140 115.700 -0.178 0.000 2.626 191 S HA 0.120 4.590 4.470 -0.000 0.000 0.303 191 S C -0.414 174.090 174.600 -0.160 0.000 1.256 191 S CA -0.465 57.610 58.200 -0.208 0.000 1.069 191 S CB 0.224 63.221 63.200 -0.338 0.000 0.807 191 S HN 0.282 nan 8.310 nan 0.000 0.500 192 L N 4.114 125.264 121.223 -0.122 0.000 2.467 192 L HA 0.264 4.604 4.340 -0.000 0.000 0.270 192 L C 1.166 178.009 176.870 -0.046 0.000 1.205 192 L CA 0.002 54.807 54.840 -0.059 0.000 0.828 192 L CB 0.005 42.041 42.059 -0.038 0.000 1.101 192 L HN 0.890 nan 8.230 nan 0.000 0.479 193 L N 2.080 123.303 121.223 -0.001 0.000 2.046 193 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 193 L C 2.150 179.032 176.870 0.020 0.000 1.077 193 L CA 1.234 56.070 54.840 -0.008 0.000 0.747 193 L CB -0.588 41.468 42.059 -0.005 0.000 0.896 193 L HN 0.745 nan 8.230 nan 0.000 0.432 194 K N 1.089 121.541 120.400 0.087 0.000 2.148 194 K HA -0.051 4.269 4.320 -0.000 0.000 0.204 194 K C 0.556 177.187 176.600 0.051 0.000 1.050 194 K CA 0.777 57.135 56.287 0.119 0.000 0.942 194 K CB -0.053 32.638 32.500 0.320 0.000 0.724 194 K HN 0.057 nan 8.250 nan 0.000 0.446 195 K N 1.139 121.538 120.400 -0.001 0.000 2.518 195 K HA -0.098 4.222 4.320 -0.000 0.000 0.276 195 K C -0.216 176.385 176.600 0.000 0.000 0.974 195 K CA 0.394 56.660 56.287 -0.034 0.000 0.986 195 K CB 0.205 32.655 32.500 -0.083 0.000 0.901 195 K HN 0.161 nan 8.250 nan 0.000 0.497 196 N N 1.114 119.832 118.700 0.030 0.000 2.335 196 N HA 0.154 4.894 4.740 -0.000 0.000 0.304 196 N C -1.495 174.108 175.510 0.155 0.000 1.135 196 N CA -0.654 52.452 53.050 0.093 0.000 0.817 196 N CB 0.727 39.278 38.487 0.107 0.000 1.294 196 N HN 0.659 nan 8.380 nan 0.000 0.497 197 W N 4.514 125.811 121.300 -0.005 0.000 3.141 197 W HA -0.290 4.370 4.660 0.000 0.000 0.439 197 W C -0.735 175.789 176.519 0.008 0.000 1.845 197 W CA 1.131 58.478 57.345 0.004 0.000 0.471 197 W CB -0.699 28.766 29.460 0.008 0.000 2.860 197 W HN 0.877 nan 8.180 nan 0.000 0.440 198 Q N 1.965 121.477 119.800 -0.479 0.000 2.744 198 Q HA -0.317 4.023 4.340 -0.000 0.000 0.143 198 Q C 0.260 176.117 176.000 -0.238 0.000 1.449 198 Q CA 1.720 57.231 55.803 -0.487 0.000 0.564 198 Q CB -1.060 27.232 28.738 -0.743 0.000 0.704 198 Q HN 0.683 nan 8.270 nan 0.000 0.316 199 N N 1.358 119.962 118.700 -0.159 0.000 2.166 199 N HA -0.042 4.698 4.740 -0.000 0.000 0.186 199 N C 0.101 175.572 175.510 -0.064 0.000 1.019 199 N CA 1.418 54.406 53.050 -0.103 0.000 0.856 199 N CB 0.314 38.724 38.487 -0.129 0.000 0.993 199 N HN 0.479 nan 8.380 nan 0.000 0.426 200 V N 1.940 121.816 119.914 -0.063 0.000 2.267 200 V HA 0.204 4.324 4.120 -0.000 0.000 0.254 200 V C 1.073 177.146 176.094 -0.034 0.000 1.144 200 V CA -0.299 61.984 62.300 -0.029 0.000 0.992 200 V CB 0.795 32.604 31.823 -0.024 0.000 1.199 200 V HN 0.145 nan 8.190 nan 0.000 0.493 201 R N 2.817 123.313 120.500 -0.007 0.000 2.066 201 R HA 0.044 4.384 4.340 -0.000 0.000 0.232 201 R C 0.402 176.653 176.300 -0.081 0.000 1.131 201 R CA 1.545 57.627 56.100 -0.031 0.000 0.955 201 R CB -0.121 30.178 30.300 -0.001 0.000 0.851 201 R HN 0.608 nan 8.270 nan 0.000 0.432 202 C N -0.641 118.597 119.300 -0.105 0.000 2.880 202 C HA 0.590 5.050 4.460 -0.000 0.000 0.320 202 C C -1.414 173.448 174.990 -0.213 0.000 1.176 202 C CA -1.179 57.719 59.018 -0.199 0.000 1.390 202 C CB 1.564 29.082 27.740 -0.371 0.000 1.846 202 C HN 0.519 nan 8.230 nan 0.000 0.478 203 L N 3.451 124.568 121.223 -0.177 0.000 2.409 203 L HA 0.705 5.045 4.340 -0.000 0.000 0.272 203 L C -1.562 175.343 176.870 0.057 0.000 0.980 203 L CA -0.224 54.579 54.840 -0.063 0.000 0.826 203 L CB 1.178 43.249 42.059 0.021 0.000 1.268 203 L HN 0.780 nan 8.230 nan 0.000 0.407 204 Y N 3.164 123.500 120.300 0.059 0.000 2.545 204 Y HA 0.704 5.254 4.550 -0.000 0.000 0.348 204 Y C -0.508 175.416 175.900 0.040 0.000 1.002 204 Y CA -1.254 56.876 58.100 0.050 0.000 1.039 204 Y CB 2.548 41.040 38.460 0.053 0.000 1.271 204 Y HN 0.154 nan 8.280 nan 0.000 0.467 205 V N 1.926 121.947 119.914 0.177 0.000 2.914 205 V HA 0.588 4.708 4.120 -0.000 0.000 0.314 205 V C -0.850 175.270 176.094 0.043 0.000 1.084 205 V CA -0.892 61.464 62.300 0.094 0.000 0.963 205 V CB 2.104 33.971 31.823 0.072 0.000 1.025 205 V HN 0.831 nan 8.190 nan 0.000 0.432 206 K N 1.192 121.609 120.400 0.028 0.000 2.430 206 K HA 0.848 5.168 4.320 -0.000 0.000 0.268 206 K C -0.962 175.642 176.600 0.007 0.000 1.043 206 K CA -0.537 55.755 56.287 0.009 0.000 0.899 206 K CB 1.901 34.405 32.500 0.006 0.000 1.472 206 K HN 0.466 nan 8.250 nan 0.000 0.451 207 S N -0.897 114.810 115.700 0.012 0.000 2.677 207 S HA 0.348 4.818 4.470 -0.000 0.000 0.304 207 S C 0.312 174.927 174.600 0.025 0.000 1.108 207 S CA -0.638 57.574 58.200 0.021 0.000 0.944 207 S CB 1.629 64.862 63.200 0.055 0.000 1.127 207 S HN 0.656 nan 8.310 nan 0.000 0.511 208 T N 1.945 116.520 114.554 0.036 0.000 2.708 208 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 208 T C 1.820 176.542 174.700 0.037 0.000 1.037 208 T CA 1.737 63.857 62.100 0.035 0.000 1.146 208 T CB -0.309 68.586 68.868 0.046 0.000 0.865 208 T HN 0.446 nan 8.240 nan 0.000 0.435 209 M N 0.365 119.994 119.600 0.049 0.000 2.193 209 M HA 0.180 4.660 4.480 -0.000 0.000 0.265 209 M C 1.645 177.961 176.300 0.026 0.000 1.071 209 M CA 0.680 55.999 55.300 0.033 0.000 1.140 209 M CB -0.357 32.261 32.600 0.030 0.000 1.369 209 M HN 0.208 nan 8.290 nan 0.000 0.423 210 G N 1.263 110.086 108.800 0.039 0.000 2.563 210 G HA2 0.302 4.262 3.960 -0.000 0.000 0.283 210 G HA3 0.302 4.262 3.960 -0.000 0.000 0.283 210 G C -0.230 174.674 174.900 0.007 0.000 1.309 210 G CA -0.667 44.450 45.100 0.027 0.000 1.022 210 G HN 0.145 nan 8.290 nan 0.000 0.501 211 K N -0.641 119.757 120.400 -0.003 0.000 2.117 211 K HA 0.286 4.606 4.320 -0.000 0.000 0.240 211 K C 0.228 176.808 176.600 -0.034 0.000 1.031 211 K CA -0.463 55.807 56.287 -0.028 0.000 0.909 211 K CB 0.783 33.270 32.500 -0.021 0.000 1.097 211 K HN 0.760 nan 8.250 nan 0.000 0.492 212 R N -0.509 119.945 120.500 -0.076 0.000 2.668 212 R HA 0.655 4.995 4.340 -0.000 0.000 0.279 212 R C -1.214 175.050 176.300 -0.061 0.000 0.976 212 R CA -0.939 55.100 56.100 -0.102 0.000 0.978 212 R CB 1.499 31.633 30.300 -0.278 0.000 1.133 212 R HN 0.302 nan 8.270 nan 0.000 0.484 213 V N 2.052 121.963 119.914 -0.005 0.000 2.841 213 V HA 0.434 4.554 4.120 -0.000 0.000 0.310 213 V C -0.376 175.793 176.094 0.124 0.000 1.090 213 V CA -1.014 61.316 62.300 0.049 0.000 0.930 213 V CB 2.190 34.041 31.823 0.047 0.000 1.014 213 V HN 0.773 nan 8.190 nan 0.000 0.425 214 R N 1.791 122.385 120.500 0.157 0.000 2.441 214 R HA 0.748 5.088 4.340 -0.000 0.000 0.284 214 R C -1.206 175.185 176.300 0.151 0.000 1.070 214 R CA -0.166 56.060 56.100 0.210 0.000 1.047 214 R CB 1.383 31.792 30.300 0.183 0.000 1.016 214 R HN 0.564 nan 8.270 nan 0.000 0.477 215 V N 3.671 123.677 119.914 0.153 0.000 2.962 215 V HA 0.521 4.641 4.120 -0.000 0.000 0.313 215 V C -0.841 175.385 176.094 0.220 0.000 1.099 215 V CA -0.847 61.544 62.300 0.152 0.000 0.971 215 V CB 1.759 33.648 31.823 0.109 0.000 1.028 215 V HN 0.638 nan 8.190 nan 0.000 0.430 216 F N 0.000 119.961 119.950 0.018 0.000 2.286 216 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 216 F CA 0.000 58.004 58.000 0.006 0.000 1.383 216 F CB 0.000 39.002 39.000 0.003 0.000 1.145 216 F HN 0.000 nan 8.300 nan 0.000 0.574