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 3bf3_1_B DATA FIRST_RESID -2 DATA SEQUENCE MDPMYLLVDV GNTHSVFSIT EDGKTFRRWR LSTGVFQTED ELFSHLHPLL DATA SEQUENCE GDAMREIKGI GVASVVPTQN TVIERFSQKY FHISPIWVKA KNGCVKWNVK DATA SEQUENCE NPSEVGADRV ANVVAFVKEY GKNGIIIDMG TATTVDLVVN GSYEGGAILP DATA SEQUENCE GFFMMVHSLF RGTAKLPLVE VKPADFVVGK DTEENIRLGV VNGSVYALEG DATA SEQUENCE IIGRIKEVYG DLPVVLTGGQ SKIVKDMIKH EIFDEDLTIK GVYHFCFG 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 -2 M HA 0.000 nan 4.480 nan 0.000 0.227 -2 M C 0.000 176.299 176.300 -0.002 0.000 1.140 -2 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 -2 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 -1 D N 2.587 122.974 120.400 -0.021 0.000 2.502 -1 D HA 0.352 4.998 4.640 0.011 0.000 0.301 -1 D C -2.437 173.816 176.300 -0.078 0.000 1.202 -1 D CA -0.866 53.119 54.000 -0.024 0.000 0.878 -1 D CB 0.836 41.618 40.800 -0.030 0.000 1.062 -1 D HN 0.208 nan 8.370 nan 0.000 0.499 0 P HA 0.064 nan 4.420 nan 0.000 0.271 0 P C -0.028 176.983 177.300 -0.482 0.000 1.218 0 P CA -0.370 62.550 63.100 -0.301 0.000 0.780 0 P CB 1.290 32.757 31.700 -0.389 0.000 0.901 1 M N 2.961 122.287 119.600 -0.457 0.000 2.216 1 M HA 0.277 4.764 4.480 0.011 0.000 0.356 1 M C -1.262 174.652 176.300 -0.643 0.000 1.205 1 M CA -0.194 54.877 55.300 -0.381 0.000 1.122 1 M CB 0.225 32.719 32.600 -0.177 0.000 1.571 1 M HN 0.250 nan 8.290 nan 0.000 0.464 2 Y N 3.906 124.119 120.300 -0.144 0.000 2.446 2 Y HA 0.541 5.097 4.550 0.010 0.000 0.345 2 Y C -0.797 175.084 175.900 -0.033 0.000 0.984 2 Y CA -0.948 57.015 58.100 -0.229 0.000 1.058 2 Y CB 1.608 39.805 38.460 -0.438 0.000 1.220 2 Y HN 0.580 nan 8.280 nan 0.000 0.455 3 L N 4.386 125.696 121.223 0.146 0.000 2.282 3 L HA 0.627 4.974 4.340 0.011 0.000 0.288 3 L C -1.473 175.554 176.870 0.261 0.000 1.033 3 L CA -0.440 54.511 54.840 0.185 0.000 0.807 3 L CB 0.530 42.637 42.059 0.080 0.000 1.209 3 L HN 0.535 nan 8.230 nan 0.000 0.423 4 L N 5.905 127.287 121.223 0.264 0.000 2.341 4 L HA 0.718 5.064 4.340 0.011 0.000 0.278 4 L C -0.896 176.005 176.870 0.051 0.000 1.005 4 L CA -0.918 54.039 54.840 0.196 0.000 0.818 4 L CB 1.941 44.142 42.059 0.237 0.000 1.259 4 L HN 0.297 nan 8.230 nan 0.000 0.418 5 V N 0.839 120.706 119.914 -0.078 0.000 2.540 5 V HA 0.384 4.511 4.120 0.011 0.000 0.302 5 V C -1.037 174.900 176.094 -0.262 0.000 1.035 5 V CA -0.462 61.659 62.300 -0.297 0.000 0.873 5 V CB 2.161 33.786 31.823 -0.329 0.000 0.992 5 V HN 0.692 nan 8.190 nan 0.000 0.428 6 D N 3.379 123.593 120.400 -0.310 0.000 2.446 6 D HA 0.355 5.002 4.640 0.011 0.000 0.251 6 D C -0.732 175.447 176.300 -0.202 0.000 1.137 6 D CA -0.241 53.638 54.000 -0.202 0.000 0.890 6 D CB 1.653 42.362 40.800 -0.152 0.000 1.071 6 D HN 0.249 nan 8.370 nan 0.000 0.528 7 V N 3.896 123.723 119.914 -0.146 0.000 2.372 7 V HA 0.614 4.741 4.120 0.011 0.000 0.261 7 V C 1.285 177.350 176.094 -0.047 0.000 1.055 7 V CA -0.236 62.010 62.300 -0.091 0.000 0.930 7 V CB 0.771 32.581 31.823 -0.021 0.000 1.031 7 V HN 0.561 nan 8.190 nan 0.000 0.479 8 G N 3.102 111.880 108.800 -0.036 0.000 2.521 8 G HA2 0.243 4.210 3.960 0.011 0.000 0.323 8 G HA3 0.243 4.210 3.960 0.011 0.000 0.323 8 G C 0.673 175.557 174.900 -0.026 0.000 1.211 8 G CA -0.560 44.528 45.100 -0.021 0.000 0.979 8 G HN 0.507 nan 8.290 nan 0.000 0.490 9 N N -0.781 117.902 118.700 -0.030 0.000 2.244 9 N HA -0.132 4.615 4.740 0.011 0.000 0.183 9 N C 2.289 177.746 175.510 -0.088 0.000 1.016 9 N CA 2.000 55.022 53.050 -0.047 0.000 0.866 9 N CB 0.107 38.574 38.487 -0.033 0.000 0.980 9 N HN 0.634 nan 8.380 nan 0.000 0.430 10 T N -2.562 111.918 114.554 -0.123 0.000 3.056 10 T HA 0.108 4.464 4.350 0.011 0.000 0.241 10 T C 0.749 175.146 174.700 -0.505 0.000 1.006 10 T CA 0.222 62.129 62.100 -0.323 0.000 1.115 10 T CB 0.251 68.894 68.868 -0.375 0.000 0.939 10 T HN 0.055 nan 8.240 nan 0.000 0.462 11 H N 0.466 119.523 119.070 -0.023 0.000 2.797 11 H HA 0.727 5.290 4.556 0.011 0.000 0.372 11 H C -1.071 174.249 175.328 -0.014 0.000 1.168 11 H CA -0.766 55.278 56.048 -0.008 0.000 1.163 11 H CB 2.193 31.948 29.762 -0.011 0.000 1.778 11 H HN 0.139 nan 8.280 nan 0.000 0.551 12 S N 1.143 116.931 115.700 0.148 0.000 2.500 12 S HA 0.363 4.840 4.470 0.011 0.000 0.301 12 S C -0.136 174.445 174.600 -0.032 0.000 1.092 12 S CA -0.741 57.452 58.200 -0.011 0.000 1.030 12 S CB 1.907 65.098 63.200 -0.015 0.000 1.031 12 S HN 0.262 nan 8.310 nan 0.000 0.483 13 V N 3.733 123.521 119.914 -0.210 0.000 2.427 13 V HA 0.531 4.658 4.120 0.011 0.000 0.286 13 V C -1.073 174.813 176.094 -0.346 0.000 1.034 13 V CA -0.430 61.802 62.300 -0.114 0.000 0.893 13 V CB 0.655 32.426 31.823 -0.086 0.000 0.982 13 V HN 0.784 nan 8.190 nan 0.000 0.452 14 F N 2.183 122.218 119.950 0.141 0.000 2.493 14 F HA 0.674 5.208 4.527 0.012 0.000 0.329 14 F C 0.462 176.449 175.800 0.311 0.000 1.126 14 F CA -0.222 57.888 58.000 0.183 0.000 0.937 14 F CB 2.188 41.278 39.000 0.150 0.000 1.146 14 F HN 0.384 nan 8.300 nan 0.000 0.442 15 S N 3.835 119.768 115.700 0.388 0.000 2.549 15 S HA 0.755 5.232 4.470 0.011 0.000 0.280 15 S C -0.833 174.003 174.600 0.394 0.000 1.109 15 S CA -0.755 57.668 58.200 0.372 0.000 0.905 15 S CB 1.931 65.273 63.200 0.237 0.000 1.081 15 S HN 0.549 nan 8.310 nan 0.000 0.477 16 I N -0.358 120.442 120.570 0.383 0.000 2.603 16 I HA 0.909 5.085 4.170 0.011 0.000 0.300 16 I C -0.507 175.686 176.117 0.126 0.000 1.017 16 I CA -0.432 61.030 61.300 0.270 0.000 1.098 16 I CB 2.254 40.413 38.000 0.265 0.000 1.279 16 I HN 0.537 nan 8.210 nan 0.000 0.437 17 T N 2.076 116.645 114.554 0.026 0.000 2.932 17 T HA 0.369 4.726 4.350 0.011 0.000 0.318 17 T C -0.272 174.354 174.700 -0.123 0.000 1.265 17 T CA -0.330 61.639 62.100 -0.220 0.000 1.036 17 T CB 2.020 70.490 68.868 -0.663 0.000 1.209 17 T HN 0.880 nan 8.240 nan 0.000 0.484 18 E N 0.898 120.995 120.200 -0.172 0.000 2.526 18 E HA 0.159 4.516 4.350 0.011 0.000 0.208 18 E C 0.024 176.571 176.600 -0.088 0.000 0.997 18 E CA 0.056 56.395 56.400 -0.101 0.000 0.961 18 E CB 0.615 30.258 29.700 -0.095 0.000 1.030 18 E HN 0.678 nan 8.360 nan 0.000 0.483 19 D N -1.867 118.407 120.400 -0.210 0.000 2.460 19 D HA 0.060 4.707 4.640 0.011 0.000 0.263 19 D C 1.221 177.295 176.300 -0.377 0.000 1.209 19 D CA 0.501 54.386 54.000 -0.192 0.000 0.818 19 D CB -0.040 40.663 40.800 -0.161 0.000 1.239 19 D HN 0.068 nan 8.370 nan 0.000 0.530 20 G N 1.125 109.418 108.800 -0.844 0.000 2.153 20 G HA2 -0.357 3.610 3.960 0.011 0.000 0.252 20 G HA3 -0.357 3.610 3.960 0.011 0.000 0.252 20 G C 0.858 175.325 174.900 -0.721 0.000 0.994 20 G CA 0.961 45.215 45.100 -1.411 0.000 0.698 20 G HN 0.477 nan 8.290 nan 0.000 0.521 21 K N -0.986 119.038 120.400 -0.627 0.000 2.412 21 K HA 0.143 4.470 4.320 0.011 0.000 0.201 21 K C 1.019 177.465 176.600 -0.257 0.000 1.275 21 K CA 1.048 57.173 56.287 -0.269 0.000 0.910 21 K CB 0.500 32.910 32.500 -0.151 0.000 1.346 21 K HN 0.540 nan 8.250 nan 0.000 0.490 22 T N -0.260 114.031 114.554 -0.438 0.000 2.824 22 T HA 0.648 5.005 4.350 0.011 0.000 0.280 22 T C -0.488 173.880 174.700 -0.554 0.000 0.995 22 T CA -0.642 61.288 62.100 -0.284 0.000 1.009 22 T CB 0.818 69.584 68.868 -0.170 0.000 0.955 22 T HN -0.134 nan 8.240 nan 0.000 0.452 23 F N 0.695 120.584 119.950 -0.102 0.000 2.540 23 F HA 0.573 5.106 4.527 0.010 0.000 0.317 23 F C 0.678 176.397 175.800 -0.135 0.000 1.104 23 F CA -1.186 56.754 58.000 -0.100 0.000 0.913 23 F CB 2.276 41.221 39.000 -0.092 0.000 1.170 23 F HN 0.387 nan 8.300 nan 0.000 0.450 24 R N 2.137 122.636 120.500 -0.001 0.000 2.346 24 R HA 0.687 5.034 4.340 0.011 0.000 0.311 24 R C -0.550 175.528 176.300 -0.370 0.000 0.983 24 R CA -0.937 55.012 56.100 -0.251 0.000 0.880 24 R CB 1.937 32.077 30.300 -0.267 0.000 1.100 24 R HN 0.759 nan 8.270 nan 0.000 0.453 25 R N 1.714 121.857 120.500 -0.595 0.000 2.744 25 R HA 0.512 4.859 4.340 0.011 0.000 0.279 25 R C -1.292 174.650 176.300 -0.598 0.000 0.977 25 R CA -0.785 55.092 56.100 -0.372 0.000 0.906 25 R CB 1.851 32.070 30.300 -0.136 0.000 1.197 25 R HN 0.450 nan 8.270 nan 0.000 0.463 26 W N 1.242 122.595 121.300 0.089 0.000 2.962 26 W HA 0.549 5.221 4.660 0.020 0.000 0.341 26 W C -0.542 176.047 176.519 0.117 0.000 1.155 26 W CA -1.041 56.352 57.345 0.081 0.000 1.165 26 W CB 2.474 31.979 29.460 0.075 0.000 1.435 26 W HN 0.528 nan 8.180 nan 0.000 0.546 27 R N 1.345 122.029 120.500 0.306 0.000 2.628 27 R HA 0.726 5.072 4.340 0.011 0.000 0.288 27 R C -1.347 175.077 176.300 0.206 0.000 0.980 27 R CA -0.385 55.845 56.100 0.215 0.000 0.891 27 R CB 1.841 32.168 30.300 0.045 0.000 1.188 27 R HN 0.493 nan 8.270 nan 0.000 0.450 28 L N 1.727 123.104 121.223 0.256 0.000 2.350 28 L HA 0.512 4.859 4.340 0.011 0.000 0.260 28 L C -0.083 176.915 176.870 0.213 0.000 1.015 28 L CA -1.169 53.774 54.840 0.171 0.000 0.821 28 L CB 2.269 44.401 42.059 0.122 0.000 1.370 28 L HN 0.788 nan 8.230 nan 0.000 0.416 29 S N -0.976 114.800 115.700 0.126 0.000 2.568 29 S HA 0.052 4.529 4.470 0.011 0.000 0.282 29 S C 0.782 175.409 174.600 0.046 0.000 1.338 29 S CA -0.205 58.023 58.200 0.045 0.000 1.045 29 S CB 1.105 64.290 63.200 -0.024 0.000 0.873 29 S HN 0.670 nan 8.310 nan 0.000 0.516 30 T N 2.029 116.573 114.554 -0.016 0.000 2.770 30 T HA 0.283 4.640 4.350 0.011 0.000 0.263 30 T C 1.098 175.806 174.700 0.013 0.000 1.039 30 T CA 0.993 63.102 62.100 0.015 0.000 1.142 30 T CB -1.287 67.567 68.868 -0.024 0.000 0.868 30 T HN 1.725 nan 8.240 nan 0.000 0.435 31 G N 0.940 109.727 108.800 -0.023 0.000 3.347 31 G HA2 -0.158 3.808 3.960 0.011 0.000 0.597 31 G HA3 -0.158 3.808 3.960 0.011 0.000 0.597 31 G C 0.697 175.574 174.900 -0.038 0.000 0.831 31 G CA -0.162 44.940 45.100 0.002 0.000 0.778 31 G HN 0.276 nan 8.290 nan 0.000 0.459 32 V N 2.770 122.598 119.914 -0.143 0.000 2.295 32 V HA -0.086 4.041 4.120 0.011 0.000 0.246 32 V C 2.140 177.959 176.094 -0.459 0.000 1.049 32 V CA 2.456 64.500 62.300 -0.428 0.000 1.024 32 V CB -0.534 30.797 31.823 -0.820 0.000 0.648 32 V HN 0.669 nan 8.190 nan 0.000 0.447 33 F N -0.579 119.395 119.950 0.040 0.000 2.639 33 F HA 0.326 4.854 4.527 0.002 0.000 0.302 33 F C 1.185 177.014 175.800 0.048 0.000 1.097 33 F CA -0.636 57.388 58.000 0.040 0.000 1.294 33 F CB -0.356 38.665 39.000 0.034 0.000 1.027 33 F HN 0.132 nan 8.300 nan 0.000 0.550 34 Q N 0.940 120.840 119.800 0.167 0.000 2.454 34 Q HA 0.250 4.597 4.340 0.011 0.000 0.247 34 Q C 0.689 176.763 176.000 0.122 0.000 1.028 34 Q CA 0.400 56.286 55.803 0.138 0.000 0.910 34 Q CB 1.009 29.818 28.738 0.120 0.000 1.276 34 Q HN 0.313 nan 8.270 nan 0.000 0.489 35 T N -3.024 111.591 114.554 0.102 0.000 2.927 35 T HA 0.153 4.510 4.350 0.011 0.000 0.286 35 T C 1.104 175.887 174.700 0.138 0.000 1.040 35 T CA -0.793 61.377 62.100 0.117 0.000 1.010 35 T CB 1.236 70.166 68.868 0.105 0.000 1.177 35 T HN 0.680 nan 8.240 nan 0.000 0.546 36 E N 0.852 121.176 120.200 0.207 0.000 2.110 36 E HA -0.208 4.148 4.350 0.011 0.000 0.193 36 E C 0.841 177.677 176.600 0.395 0.000 0.988 36 E CA 1.557 58.167 56.400 0.352 0.000 0.804 36 E CB -0.576 29.364 29.700 0.401 0.000 0.745 36 E HN 0.700 nan 8.360 nan 0.000 0.458 37 D N 1.217 121.789 120.400 0.285 0.000 2.149 37 D HA -0.120 4.527 4.640 0.011 0.000 0.201 37 D C 1.903 178.264 176.300 0.103 0.000 0.972 37 D CA 0.993 55.146 54.000 0.255 0.000 0.835 37 D CB -0.174 40.730 40.800 0.174 0.000 0.966 37 D HN 0.411 nan 8.370 nan 0.000 0.476 38 E N 0.117 120.319 120.200 0.005 0.000 2.051 38 E HA -0.161 4.195 4.350 0.011 0.000 0.192 38 E C 2.069 178.432 176.600 -0.395 0.000 0.991 38 E CA 0.388 56.665 56.400 -0.206 0.000 0.799 38 E CB -0.005 29.612 29.700 -0.138 0.000 0.748 38 E HN 0.020 nan 8.360 nan 0.000 0.449 39 L N 0.342 121.450 121.223 -0.191 0.000 2.012 39 L HA -0.154 4.193 4.340 0.011 0.000 0.210 39 L C 2.056 178.751 176.870 -0.292 0.000 1.073 39 L CA 1.732 56.403 54.840 -0.281 0.000 0.748 39 L CB -0.804 41.035 42.059 -0.366 0.000 0.891 39 L HN 0.230 nan 8.230 nan 0.000 0.431 40 F N -0.639 119.179 119.950 -0.220 0.000 2.134 40 F HA -0.227 4.323 4.527 0.038 0.000 0.299 40 F C 2.778 178.441 175.800 -0.228 0.000 1.097 40 F CA 1.802 59.669 58.000 -0.223 0.000 1.264 40 F CB -0.625 37.932 39.000 -0.738 0.000 1.001 40 F HN 0.193 nan 8.300 nan 0.000 0.479 41 S N -0.765 114.823 115.700 -0.187 0.000 2.368 41 S HA -0.256 4.221 4.470 0.011 0.000 0.225 41 S C 1.927 176.397 174.600 -0.217 0.000 1.030 41 S CA 1.834 59.898 58.200 -0.227 0.000 0.999 41 S CB -0.691 62.410 63.200 -0.164 0.000 0.844 41 S HN 0.694 nan 8.310 nan 0.000 0.459 42 H N 0.068 119.013 119.070 -0.209 0.000 2.357 42 H HA 0.092 4.664 4.556 0.027 0.000 0.301 42 H C 1.979 177.107 175.328 -0.334 0.000 1.082 42 H CA 1.465 57.374 56.048 -0.232 0.000 1.342 42 H CB -0.022 29.606 29.762 -0.223 0.000 1.389 42 H HN 0.303 nan 8.280 nan 0.000 0.511 43 L N -0.461 120.565 121.223 -0.330 0.000 2.341 43 L HA -0.090 4.257 4.340 0.011 0.000 0.214 43 L C 2.376 178.959 176.870 -0.478 0.000 1.115 43 L CA 0.507 55.066 54.840 -0.467 0.000 0.820 43 L CB -0.232 41.530 42.059 -0.494 0.000 0.944 43 L HN 0.349 nan 8.230 nan 0.000 0.452 44 H N 1.555 120.257 119.070 -0.614 0.000 2.289 44 H HA -0.132 4.433 4.556 0.015 0.000 0.296 44 H C -0.664 174.442 175.328 -0.369 0.000 1.091 44 H CA 2.193 57.876 56.048 -0.608 0.000 1.274 44 H CB -0.824 28.499 29.762 -0.731 0.000 1.364 44 H HN 0.099 nan 8.280 nan 0.000 0.490 45 P HA -0.057 nan 4.420 nan 0.000 0.233 45 P C 1.188 178.326 177.300 -0.270 0.000 1.167 45 P CA 1.001 63.956 63.100 -0.241 0.000 0.770 45 P CB 0.180 31.826 31.700 -0.091 0.000 0.837 46 L N -1.547 119.437 121.223 -0.397 0.000 2.130 46 L HA -0.003 4.343 4.340 0.011 0.000 0.200 46 L C 2.218 178.666 176.870 -0.703 0.000 1.075 46 L CA 0.732 55.238 54.840 -0.557 0.000 0.768 46 L CB -0.899 40.613 42.059 -0.911 0.000 0.933 46 L HN -0.122 nan 8.230 nan 0.000 0.451 47 L N -0.390 120.369 121.223 -0.774 0.000 2.270 47 L HA 0.149 4.496 4.340 0.011 0.000 0.210 47 L C 1.709 178.407 176.870 -0.286 0.000 1.104 47 L CA 1.299 55.788 54.840 -0.586 0.000 0.804 47 L CB -1.154 40.624 42.059 -0.468 0.000 0.937 47 L HN 0.370 nan 8.230 nan 0.000 0.450 48 G N -0.113 108.476 108.800 -0.352 0.000 2.651 48 G HA2 -0.439 3.528 3.960 0.011 0.000 0.315 48 G HA3 -0.439 3.528 3.960 0.011 0.000 0.315 48 G C 0.972 175.756 174.900 -0.194 0.000 1.258 48 G CA 0.570 45.489 45.100 -0.301 0.000 1.002 48 G HN 0.258 nan 8.290 nan 0.000 0.551 49 D N 1.193 121.533 120.400 -0.100 0.000 2.218 49 D HA 0.063 4.710 4.640 0.011 0.000 0.204 49 D C 2.763 179.057 176.300 -0.010 0.000 0.976 49 D CA 1.693 55.668 54.000 -0.041 0.000 0.853 49 D CB -0.659 40.130 40.800 -0.019 0.000 0.939 49 D HN 0.733 nan 8.370 nan 0.000 0.481 50 A N 0.746 123.561 122.820 -0.009 0.000 2.024 50 A HA -0.215 4.112 4.320 0.011 0.000 0.220 50 A C 2.137 179.760 177.584 0.065 0.000 1.164 50 A CA 1.374 53.427 52.037 0.027 0.000 0.643 50 A CB -0.506 18.523 19.000 0.049 0.000 0.806 50 A HN 0.165 nan 8.150 nan 0.000 0.451 51 M N -0.299 119.338 119.600 0.062 0.000 2.149 51 M HA -0.155 4.332 4.480 0.011 0.000 0.261 51 M C 1.886 178.335 176.300 0.249 0.000 1.064 51 M CA 1.485 56.903 55.300 0.196 0.000 1.102 51 M CB -0.203 32.467 32.600 0.116 0.000 1.369 51 M HN 0.294 nan 8.290 nan 0.000 0.408 52 R N -0.020 120.557 120.500 0.128 0.000 2.237 52 R HA -0.061 4.286 4.340 0.011 0.000 0.219 52 R C 1.395 177.758 176.300 0.105 0.000 1.080 52 R CA 1.153 57.315 56.100 0.104 0.000 0.995 52 R CB -0.559 29.777 30.300 0.059 0.000 0.875 52 R HN 0.604 nan 8.270 nan 0.000 0.462 53 E N -0.048 120.207 120.200 0.093 0.000 2.473 53 E HA 0.167 4.524 4.350 0.011 0.000 0.204 53 E C 0.050 176.647 176.600 -0.005 0.000 0.994 53 E CA -0.258 56.161 56.400 0.031 0.000 0.945 53 E CB 0.428 30.128 29.700 0.000 0.000 0.990 53 E HN 0.137 nan 8.360 nan 0.000 0.493 54 I N 2.288 122.890 120.570 0.054 0.000 2.598 54 I HA -0.064 4.113 4.170 0.011 0.000 0.284 54 I C 1.165 177.235 176.117 -0.077 0.000 1.140 54 I CA 0.383 61.640 61.300 -0.071 0.000 1.420 54 I CB 0.638 38.538 38.000 -0.167 0.000 1.387 54 I HN -0.128 nan 8.210 nan 0.000 0.553 55 K N 4.590 124.853 120.400 -0.229 0.000 2.373 55 K HA 0.366 4.693 4.320 0.011 0.000 0.200 55 K C 0.347 176.898 176.600 -0.082 0.000 1.054 55 K CA -0.008 56.178 56.287 -0.168 0.000 1.065 55 K CB 1.268 33.605 32.500 -0.272 0.000 0.886 55 K HN 0.786 nan 8.250 nan 0.000 0.546 56 G N 0.828 109.578 108.800 -0.083 0.000 2.755 56 G HA2 0.576 4.543 3.960 0.011 0.000 0.297 56 G HA3 0.576 4.543 3.960 0.011 0.000 0.297 56 G C -1.484 173.542 174.900 0.211 0.000 1.441 56 G CA -0.626 44.578 45.100 0.174 0.000 0.964 56 G HN -0.011 nan 8.290 nan 0.000 0.540 57 I N 1.212 121.978 120.570 0.327 0.000 2.466 57 I HA 0.602 4.779 4.170 0.011 0.000 0.289 57 I C 0.479 176.740 176.117 0.239 0.000 1.026 57 I CA -0.744 60.691 61.300 0.224 0.000 1.078 57 I CB 2.422 40.437 38.000 0.025 0.000 1.249 57 I HN 0.635 nan 8.210 nan 0.000 0.429 58 G N 5.212 114.146 108.800 0.224 0.000 2.452 58 G HA2 0.729 4.696 3.960 0.011 0.000 0.324 58 G HA3 0.729 4.696 3.960 0.011 0.000 0.324 58 G C -1.309 173.497 174.900 -0.158 0.000 1.214 58 G CA -0.465 44.596 45.100 -0.066 0.000 0.947 58 G HN 0.326 nan 8.290 nan 0.000 0.478 59 V N 0.524 120.237 119.914 -0.336 0.000 2.733 59 V HA 0.744 4.871 4.120 0.011 0.000 0.306 59 V C 0.004 175.956 176.094 -0.237 0.000 1.084 59 V CA -0.922 61.161 62.300 -0.361 0.000 0.905 59 V CB 1.620 33.013 31.823 -0.717 0.000 1.010 59 V HN 1.186 nan 8.190 nan 0.000 0.424 60 A N 2.815 125.544 122.820 -0.152 0.000 2.288 60 A HA 0.880 5.207 4.320 0.011 0.000 0.320 60 A C -0.188 177.382 177.584 -0.023 0.000 1.217 60 A CA -0.434 51.548 52.037 -0.091 0.000 0.840 60 A CB 1.484 20.411 19.000 -0.120 0.000 1.179 60 A HN 0.903 nan 8.150 nan 0.000 0.504 61 S N 1.290 117.031 115.700 0.068 0.000 2.538 61 S HA 0.498 4.974 4.470 0.011 0.000 0.288 61 S C 0.051 174.663 174.600 0.019 0.000 1.108 61 S CA 0.039 58.286 58.200 0.078 0.000 0.971 61 S CB 1.518 64.859 63.200 0.236 0.000 1.041 61 S HN 1.717 nan 8.310 nan 0.000 0.483 62 V N 2.323 122.233 119.914 -0.008 0.000 3.214 62 V HA 0.542 4.668 4.120 0.011 0.000 0.330 62 V C -0.566 175.512 176.094 -0.027 0.000 1.403 62 V CA -0.216 62.068 62.300 -0.028 0.000 1.143 62 V CB 0.481 32.282 31.823 -0.036 0.000 1.098 62 V HN 0.513 nan 8.190 nan 0.000 0.463 63 V N 1.344 121.250 119.914 -0.014 0.000 2.320 63 V HA 0.380 4.506 4.120 0.011 0.000 0.268 63 V C -1.573 174.509 176.094 -0.021 0.000 1.021 63 V CA -1.039 61.248 62.300 -0.021 0.000 0.813 63 V CB 1.165 32.977 31.823 -0.019 0.000 1.054 63 V HN 0.209 nan 8.190 nan 0.000 0.444 64 P HA -0.179 nan 4.420 nan 0.000 0.217 64 P C 1.890 179.155 177.300 -0.058 0.000 1.148 64 P CA 1.941 64.998 63.100 -0.073 0.000 0.828 64 P CB 0.089 31.738 31.700 -0.086 0.000 0.783 65 T N -3.773 110.755 114.554 -0.044 0.000 2.929 65 T HA -0.145 4.212 4.350 0.011 0.000 0.271 65 T C 1.747 176.443 174.700 -0.005 0.000 1.085 65 T CA 0.920 62.999 62.100 -0.035 0.000 1.125 65 T CB -0.710 68.126 68.868 -0.053 0.000 0.874 65 T HN 0.068 nan 8.240 nan 0.000 0.494 66 Q N 0.820 120.628 119.800 0.014 0.000 2.435 66 Q HA 0.102 4.449 4.340 0.011 0.000 0.207 66 Q C 1.712 177.792 176.000 0.134 0.000 0.956 66 Q CA 0.421 56.263 55.803 0.066 0.000 0.917 66 Q CB -0.267 28.512 28.738 0.070 0.000 0.997 66 Q HN 0.567 nan 8.270 nan 0.000 0.497 67 N N -0.079 118.681 118.700 0.100 0.000 2.244 67 N HA -0.083 4.663 4.740 0.011 0.000 0.183 67 N C 1.574 177.213 175.510 0.215 0.000 1.016 67 N CA 1.242 54.394 53.050 0.171 0.000 0.866 67 N CB -0.307 38.038 38.487 -0.236 0.000 0.980 67 N HN 0.137 nan 8.380 nan 0.000 0.430 68 T N 0.667 115.287 114.554 0.110 0.000 2.821 68 T HA -0.020 4.337 4.350 0.011 0.000 0.267 68 T C 2.117 176.931 174.700 0.190 0.000 1.046 68 T CA 0.581 62.758 62.100 0.128 0.000 1.139 68 T CB -0.168 68.742 68.868 0.070 0.000 0.871 68 T HN -0.030 nan 8.240 nan 0.000 0.454 69 V N 1.886 121.913 119.914 0.188 0.000 2.295 69 V HA -0.136 3.990 4.120 0.011 0.000 0.246 69 V C 2.458 178.733 176.094 0.300 0.000 1.049 69 V CA 1.225 63.653 62.300 0.213 0.000 1.024 69 V CB -0.516 31.407 31.823 0.168 0.000 0.648 69 V HN 0.440 nan 8.190 nan 0.000 0.447 70 I N 0.034 120.801 120.570 0.328 0.000 2.226 70 I HA -0.197 3.980 4.170 0.011 0.000 0.245 70 I C 2.539 178.915 176.117 0.431 0.000 1.100 70 I CA 1.688 63.218 61.300 0.383 0.000 1.374 70 I CB -1.147 37.046 38.000 0.322 0.000 1.057 70 I HN 0.405 nan 8.210 nan 0.000 0.413 71 E N 1.383 121.849 120.200 0.444 0.000 2.051 71 E HA -0.199 4.157 4.350 0.011 0.000 0.192 71 E C 2.389 179.162 176.600 0.289 0.000 0.991 71 E CA 1.465 58.099 56.400 0.390 0.000 0.799 71 E CB -0.040 29.876 29.700 0.360 0.000 0.748 71 E HN 0.302 nan 8.360 nan 0.000 0.449 72 R N -0.862 119.797 120.500 0.266 0.000 2.092 72 R HA -0.106 4.241 4.340 0.011 0.000 0.231 72 R C 2.348 178.798 176.300 0.250 0.000 1.119 72 R CA 1.256 57.479 56.100 0.205 0.000 0.970 72 R CB -0.502 29.904 30.300 0.176 0.000 0.864 72 R HN 0.259 nan 8.270 nan 0.000 0.440 73 F N 1.581 121.670 119.950 0.231 0.000 2.102 73 F HA -0.200 4.316 4.527 -0.019 0.000 0.298 73 F C 2.142 178.176 175.800 0.390 0.000 1.105 73 F CA 1.637 59.845 58.000 0.348 0.000 1.239 73 F CB -0.293 38.903 39.000 0.327 0.000 0.991 73 F HN -0.155 nan 8.300 nan 0.000 0.474 74 S N 0.352 116.205 115.700 0.255 0.000 2.356 74 S HA -0.209 4.268 4.470 0.011 0.000 0.223 74 S C 1.904 176.559 174.600 0.092 0.000 1.032 74 S CA 1.369 59.669 58.200 0.166 0.000 1.005 74 S CB -0.424 62.894 63.200 0.198 0.000 0.867 74 S HN 0.501 nan 8.310 nan 0.000 0.449 75 Q N 0.910 120.751 119.800 0.069 0.000 2.083 75 Q HA -0.033 4.314 4.340 0.011 0.000 0.198 75 Q C 2.266 178.166 176.000 -0.167 0.000 0.969 75 Q CA 1.041 56.849 55.803 0.008 0.000 0.838 75 Q CB -0.288 28.482 28.738 0.055 0.000 0.900 75 Q HN 0.518 nan 8.270 nan 0.000 0.436 76 K N -0.194 120.060 120.400 -0.245 0.000 2.062 76 K HA -0.130 4.197 4.320 0.011 0.000 0.205 76 K C 1.523 177.583 176.600 -0.899 0.000 1.051 76 K CA 1.102 57.076 56.287 -0.522 0.000 0.941 76 K CB 0.046 32.194 32.500 -0.586 0.000 0.719 76 K HN 0.095 nan 8.250 nan 0.000 0.440 77 Y N -1.493 118.415 120.300 -0.653 0.000 2.510 77 Y HA 0.116 4.662 4.550 -0.007 0.000 0.273 77 Y C 0.787 175.904 175.900 -1.305 0.000 1.119 77 Y CA 0.346 57.844 58.100 -1.004 0.000 1.286 77 Y CB 0.568 38.360 38.460 -1.112 0.000 1.061 77 Y HN 0.012 nan 8.280 nan 0.000 0.542 78 F N -2.767 116.899 119.950 -0.473 0.000 2.871 78 F HA 0.241 4.776 4.527 0.014 0.000 0.344 78 F C 0.176 175.852 175.800 -0.207 0.000 1.078 78 F CA -0.375 57.453 58.000 -0.288 0.000 1.149 78 F CB 0.125 39.040 39.000 -0.143 0.000 1.087 78 F HN -0.016 nan 8.300 nan 0.000 0.557 79 H N 0.955 120.059 119.070 0.056 0.000 2.791 79 H HA -0.154 4.411 4.556 0.016 0.000 0.302 79 H C -0.016 175.358 175.328 0.077 0.000 1.198 79 H CA 1.168 57.235 56.048 0.032 0.000 1.145 79 H CB -2.225 27.536 29.762 -0.001 0.000 1.385 79 H HN 0.466 nan 8.280 nan 0.000 0.409 80 I N -2.638 118.026 120.570 0.156 0.000 2.994 80 I HA 0.613 4.789 4.170 0.011 0.000 0.306 80 I C 0.296 176.493 176.117 0.133 0.000 1.195 80 I CA -1.063 60.324 61.300 0.146 0.000 1.001 80 I CB 2.587 40.677 38.000 0.149 0.000 1.244 80 I HN 0.053 nan 8.210 nan 0.000 0.437 81 S N 2.664 118.444 115.700 0.133 0.000 2.554 81 S HA 0.689 5.166 4.470 0.011 0.000 0.278 81 S C -2.481 172.184 174.600 0.110 0.000 1.242 81 S CA -1.105 57.184 58.200 0.148 0.000 1.051 81 S CB 0.879 64.180 63.200 0.167 0.000 0.986 81 S HN 0.624 nan 8.310 nan 0.000 0.502 82 P HA 0.417 nan 4.420 nan 0.000 0.276 82 P C -0.815 176.354 177.300 -0.219 0.000 1.244 82 P CA -0.649 62.364 63.100 -0.144 0.000 0.801 82 P CB 0.427 31.880 31.700 -0.412 0.000 1.006 83 I N 0.892 121.305 120.570 -0.261 0.000 2.359 83 I HA 0.256 4.433 4.170 0.011 0.000 0.294 83 I C -0.257 175.677 176.117 -0.304 0.000 0.987 83 I CA -0.495 60.706 61.300 -0.165 0.000 1.225 83 I CB 0.669 38.569 38.000 -0.168 0.000 1.366 83 I HN 0.247 nan 8.210 nan 0.000 0.466 84 W N 5.667 126.975 121.300 0.015 0.000 2.349 84 W HA 0.468 5.129 4.660 0.001 0.000 0.309 84 W C -0.361 176.015 176.519 -0.238 0.000 1.083 84 W CA -0.698 56.600 57.345 -0.078 0.000 1.224 84 W CB 1.032 30.457 29.460 -0.058 0.000 1.256 84 W HN 0.082 nan 8.180 nan 0.000 0.461 85 V N 5.343 125.073 119.914 -0.306 0.000 2.529 85 V HA 0.170 4.296 4.120 0.011 0.000 0.292 85 V C 0.260 176.019 176.094 -0.559 0.000 1.028 85 V CA -0.176 61.555 62.300 -0.948 0.000 1.074 85 V CB -0.176 31.219 31.823 -0.713 0.000 0.958 85 V HN 0.607 nan 8.190 nan 0.000 0.481 86 K N 3.715 123.728 120.400 -0.646 0.000 2.555 86 K HA 0.841 5.168 4.320 0.011 0.000 0.279 86 K C -0.879 175.532 176.600 -0.314 0.000 0.986 86 K CA -0.930 55.159 56.287 -0.329 0.000 0.880 86 K CB 1.957 34.365 32.500 -0.153 0.000 1.474 86 K HN 0.570 nan 8.250 nan 0.000 0.433 87 A N 2.034 124.561 122.820 -0.488 0.000 2.492 87 A HA 0.325 4.652 4.320 0.011 0.000 0.254 87 A C -0.488 176.843 177.584 -0.423 0.000 1.091 87 A CA 0.113 51.635 52.037 -0.860 0.000 0.768 87 A CB -0.210 17.955 19.000 -1.392 0.000 1.028 87 A HN 0.766 nan 8.150 nan 0.000 0.498 88 K N 2.320 122.649 120.400 -0.119 0.000 2.556 88 K HA 0.391 4.718 4.320 0.011 0.000 0.274 88 K C -1.220 175.578 176.600 0.329 0.000 0.966 88 K CA -1.078 55.260 56.287 0.085 0.000 0.865 88 K CB 0.953 33.534 32.500 0.136 0.000 1.444 88 K HN 0.460 nan 8.250 nan 0.000 0.433 89 N N -0.060 118.790 118.700 0.250 0.000 2.453 89 N HA 0.394 5.141 4.740 0.011 0.000 0.253 89 N C 0.358 175.973 175.510 0.175 0.000 1.252 89 N CA 1.159 54.365 53.050 0.260 0.000 0.917 89 N CB 1.306 39.894 38.487 0.167 0.000 1.117 89 N HN 0.955 nan 8.380 nan 0.000 0.442 90 G N -0.421 108.458 108.800 0.132 0.000 2.104 90 G HA2 -0.209 3.758 3.960 0.011 0.000 0.055 90 G HA3 -0.209 3.758 3.960 0.011 0.000 0.055 90 G C 0.871 175.792 174.900 0.035 0.000 0.815 90 G CA 0.004 45.144 45.100 0.066 0.000 1.125 90 G HN 0.688 nan 8.290 nan 0.000 0.379 91 C N 0.998 120.314 119.300 0.027 0.000 2.500 91 C HA 0.605 5.072 4.460 0.011 0.000 0.273 91 C C 0.825 175.787 174.990 -0.046 0.000 1.428 91 C CA 0.293 59.307 59.018 -0.007 0.000 1.766 91 C CB -1.208 26.526 27.740 -0.009 0.000 1.817 91 C HN 0.580 nan 8.230 nan 0.000 0.543 92 V N 2.261 122.130 119.914 -0.075 0.000 2.588 92 V HA 0.432 4.559 4.120 0.011 0.000 0.304 92 V C -0.641 175.200 176.094 -0.421 0.000 1.042 92 V CA -0.507 61.598 62.300 -0.325 0.000 0.877 92 V CB 1.729 33.192 31.823 -0.599 0.000 0.996 92 V HN 0.198 nan 8.190 nan 0.000 0.425 93 K N 2.818 122.988 120.400 -0.383 0.000 2.143 93 K HA 0.371 4.698 4.320 0.011 0.000 0.272 93 K C -1.162 175.203 176.600 -0.391 0.000 1.001 93 K CA -0.183 55.958 56.287 -0.244 0.000 0.915 93 K CB 1.478 33.926 32.500 -0.087 0.000 1.047 93 K HN 0.680 nan 8.250 nan 0.000 0.458 94 W N 2.011 123.369 121.300 0.098 0.000 2.374 94 W HA 0.199 4.866 4.660 0.013 0.000 0.302 94 W C 0.588 177.177 176.519 0.116 0.000 0.942 94 W CA -0.627 56.805 57.345 0.144 0.000 1.666 94 W CB 0.228 29.756 29.460 0.112 0.000 1.593 94 W HN 0.452 nan 8.180 nan 0.000 0.412 95 N N 3.004 121.827 118.700 0.206 0.000 3.243 95 N HA 0.150 4.897 4.740 0.011 0.000 0.310 95 N C -0.758 174.813 175.510 0.101 0.000 1.313 95 N CA 0.014 53.132 53.050 0.113 0.000 1.204 95 N CB -0.088 38.418 38.487 0.032 0.000 1.483 95 N HN 0.158 nan 8.380 nan 0.000 0.553 96 V N -2.344 117.676 119.914 0.176 0.000 3.160 96 V HA 0.499 4.626 4.120 0.011 0.000 0.310 96 V C 1.080 177.244 176.094 0.116 0.000 1.181 96 V CA -0.954 61.428 62.300 0.136 0.000 1.047 96 V CB 1.769 33.716 31.823 0.206 0.000 1.068 96 V HN -0.026 nan 8.190 nan 0.000 0.441 97 K N 0.441 120.888 120.400 0.080 0.000 2.057 97 K HA 0.010 4.336 4.320 0.011 0.000 0.207 97 K C 0.538 177.169 176.600 0.051 0.000 1.049 97 K CA 1.914 58.235 56.287 0.056 0.000 0.931 97 K CB -0.055 32.468 32.500 0.039 0.000 0.714 97 K HN 0.717 nan 8.250 nan 0.000 0.440 98 N N -0.235 118.496 118.700 0.051 0.000 2.727 98 N HA 0.168 4.915 4.740 0.011 0.000 0.252 98 N C -2.539 172.974 175.510 0.004 0.000 1.283 98 N CA -1.892 51.170 53.050 0.021 0.000 0.782 98 N CB 1.259 39.748 38.487 0.004 0.000 1.199 98 N HN -0.232 nan 8.380 nan 0.000 0.520 99 P HA -0.057 nan 4.420 nan 0.000 0.217 99 P C 1.014 178.178 177.300 -0.227 0.000 1.148 99 P CA 1.024 64.067 63.100 -0.095 0.000 0.828 99 P CB 0.427 32.055 31.700 -0.121 0.000 0.783 100 S N -0.627 114.974 115.700 -0.165 0.000 2.474 100 S HA -0.117 4.360 4.470 0.011 0.000 0.235 100 S C 1.482 175.993 174.600 -0.148 0.000 0.997 100 S CA 0.942 59.039 58.200 -0.173 0.000 0.949 100 S CB -0.646 62.483 63.200 -0.119 0.000 0.766 100 S HN 0.408 nan 8.310 nan 0.000 0.517 101 E N 0.556 120.691 120.200 -0.108 0.000 2.474 101 E HA 0.078 4.435 4.350 0.011 0.000 0.194 101 E C -0.183 176.366 176.600 -0.085 0.000 1.041 101 E CA -0.090 56.261 56.400 -0.081 0.000 0.874 101 E CB 0.354 30.028 29.700 -0.042 0.000 0.914 101 E HN 0.196 nan 8.360 nan 0.000 0.498 102 V N 1.990 121.831 119.914 -0.122 0.000 2.585 102 V HA 0.062 4.189 4.120 0.011 0.000 0.296 102 V C 1.024 177.024 176.094 -0.156 0.000 1.035 102 V CA 0.009 62.234 62.300 -0.124 0.000 1.084 102 V CB 0.804 32.499 31.823 -0.212 0.000 0.953 102 V HN 0.160 nan 8.190 nan 0.000 0.483 103 G N 3.370 112.107 108.800 -0.104 0.000 2.414 103 G HA2 0.316 4.283 3.960 0.011 0.000 0.236 103 G HA3 0.316 4.283 3.960 0.011 0.000 0.236 103 G C 1.043 175.862 174.900 -0.134 0.000 1.293 103 G CA 0.130 45.170 45.100 -0.101 0.000 0.869 103 G HN 1.131 nan 8.290 nan 0.000 0.556 104 A N 1.849 124.592 122.820 -0.129 0.000 2.019 104 A HA -0.085 4.242 4.320 0.011 0.000 0.219 104 A C 2.098 179.604 177.584 -0.130 0.000 1.164 104 A CA 2.024 53.968 52.037 -0.156 0.000 0.644 104 A CB -0.263 18.663 19.000 -0.125 0.000 0.805 104 A HN 0.722 nan 8.150 nan 0.000 0.449 105 D N 0.109 120.454 120.400 -0.093 0.000 2.117 105 D HA -0.201 4.446 4.640 0.011 0.000 0.198 105 D C 1.874 178.138 176.300 -0.059 0.000 0.982 105 D CA 1.388 55.345 54.000 -0.073 0.000 0.828 105 D CB -0.638 40.127 40.800 -0.058 0.000 0.967 105 D HN 0.519 nan 8.370 nan 0.000 0.464 106 R N 0.499 120.960 120.500 -0.065 0.000 2.075 106 R HA 0.004 4.351 4.340 0.011 0.000 0.232 106 R C 2.625 178.891 176.300 -0.057 0.000 1.126 106 R CA 0.904 56.971 56.100 -0.055 0.000 0.963 106 R CB -0.494 29.768 30.300 -0.063 0.000 0.858 106 R HN 0.095 nan 8.270 nan 0.000 0.435 107 V N 1.390 121.250 119.914 -0.090 0.000 2.287 107 V HA -0.293 3.834 4.120 0.011 0.000 0.248 107 V C 2.513 178.650 176.094 0.072 0.000 1.053 107 V CA 2.100 64.405 62.300 0.008 0.000 1.027 107 V CB -0.820 30.888 31.823 -0.191 0.000 0.646 107 V HN 0.434 nan 8.190 nan 0.000 0.447 108 A N 0.341 123.150 122.820 -0.017 0.000 1.908 108 A HA -0.264 4.063 4.320 0.011 0.000 0.218 108 A C 2.057 179.688 177.584 0.079 0.000 1.181 108 A CA 2.193 54.243 52.037 0.021 0.000 0.627 108 A CB -0.760 18.217 19.000 -0.038 0.000 0.818 108 A HN 0.602 nan 8.150 nan 0.000 0.445 109 N N 0.119 118.852 118.700 0.055 0.000 2.104 109 N HA -0.131 4.616 4.740 0.011 0.000 0.190 109 N C 1.678 177.278 175.510 0.151 0.000 1.024 109 N CA 1.651 54.754 53.050 0.088 0.000 0.853 109 N CB -0.656 37.858 38.487 0.046 0.000 1.008 109 N HN 0.277 nan 8.380 nan 0.000 0.424 110 V N 0.627 120.613 119.914 0.121 0.000 2.358 110 V HA -0.141 3.986 4.120 0.011 0.000 0.246 110 V C 2.420 178.615 176.094 0.168 0.000 1.047 110 V CA 1.016 63.391 62.300 0.124 0.000 1.035 110 V CB -0.461 31.374 31.823 0.021 0.000 0.658 110 V HN 0.057 nan 8.190 nan 0.000 0.452 111 V N 0.457 120.479 119.914 0.180 0.000 2.287 111 V HA -0.293 3.834 4.120 0.011 0.000 0.248 111 V C 2.733 178.928 176.094 0.168 0.000 1.053 111 V CA 2.180 64.591 62.300 0.186 0.000 1.027 111 V CB -1.194 30.787 31.823 0.263 0.000 0.646 111 V HN 0.565 nan 8.190 nan 0.000 0.447 112 A N -0.705 122.243 122.820 0.213 0.000 1.902 112 A HA -0.251 4.076 4.320 0.011 0.000 0.217 112 A C 2.124 179.811 177.584 0.171 0.000 1.181 112 A CA 2.106 54.276 52.037 0.222 0.000 0.623 112 A CB -0.731 18.412 19.000 0.237 0.000 0.818 112 A HN 0.527 nan 8.150 nan 0.000 0.443 113 F N 0.622 120.654 119.950 0.135 0.000 2.102 113 F HA -0.157 4.376 4.527 0.011 0.000 0.298 113 F C 2.245 178.103 175.800 0.097 0.000 1.105 113 F CA 2.097 60.216 58.000 0.198 0.000 1.239 113 F CB -0.179 38.909 39.000 0.146 0.000 0.991 113 F HN 0.027 nan 8.300 nan 0.000 0.474 114 V N 0.254 120.295 119.914 0.211 0.000 2.626 114 V HA -0.259 3.868 4.120 0.011 0.000 0.252 114 V C 2.246 178.287 176.094 -0.089 0.000 1.067 114 V CA 2.023 64.367 62.300 0.073 0.000 1.081 114 V CB -0.693 31.174 31.823 0.074 0.000 0.686 114 V HN 0.226 nan 8.190 nan 0.000 0.468 115 K N 0.730 121.043 120.400 -0.145 0.000 2.076 115 K HA -0.132 4.195 4.320 0.011 0.000 0.204 115 K C 2.079 178.482 176.600 -0.328 0.000 1.051 115 K CA 1.816 57.938 56.287 -0.276 0.000 0.949 115 K CB -0.064 32.129 32.500 -0.512 0.000 0.726 115 K HN 0.525 nan 8.250 nan 0.000 0.443 116 E N -2.079 117.873 120.200 -0.412 0.000 2.330 116 E HA 0.034 4.391 4.350 0.011 0.000 0.200 116 E C 0.645 176.808 176.600 -0.729 0.000 0.922 116 E CA 0.146 56.181 56.400 -0.607 0.000 0.935 116 E CB 0.245 29.450 29.700 -0.824 0.000 0.917 116 E HN 0.395 nan 8.360 nan 0.000 0.491 117 Y N -0.641 119.369 120.300 -0.484 0.000 2.500 117 Y HA 0.380 4.937 4.550 0.011 0.000 0.246 117 Y C 0.662 176.185 175.900 -0.628 0.000 1.146 117 Y CA -0.112 57.590 58.100 -0.663 0.000 1.230 117 Y CB 2.006 39.796 38.460 -1.117 0.000 1.214 117 Y HN 0.171 nan 8.280 nan 0.000 0.526 118 G N 0.511 109.111 108.800 -0.333 0.000 2.422 118 G HA2 -0.156 3.811 3.960 0.011 0.000 0.607 118 G HA3 -0.156 3.811 3.960 0.011 0.000 0.607 118 G C -0.001 174.941 174.900 0.069 0.000 1.270 118 G CA -0.726 44.316 45.100 -0.098 0.000 0.992 118 G HN -0.045 nan 8.290 nan 0.000 0.499 119 K N 0.357 120.831 120.400 0.124 0.000 2.393 119 K HA 0.118 4.445 4.320 0.011 0.000 0.193 119 K C 0.410 177.126 176.600 0.193 0.000 1.026 119 K CA 0.351 56.723 56.287 0.142 0.000 1.064 119 K CB 0.139 32.678 32.500 0.064 0.000 0.833 119 K HN 0.420 nan 8.250 nan 0.000 0.521 120 N N 0.462 119.334 118.700 0.287 0.000 2.410 120 N HA 0.392 5.139 4.740 0.011 0.000 0.287 120 N C -0.511 175.131 175.510 0.220 0.000 1.044 120 N CA -0.151 53.005 53.050 0.177 0.000 0.881 120 N CB 2.482 41.036 38.487 0.113 0.000 1.405 120 N HN 0.090 nan 8.380 nan 0.000 0.490 121 G N 0.709 109.425 108.800 -0.140 0.000 2.506 121 G HA2 0.521 4.488 3.960 0.011 0.000 0.292 121 G HA3 0.521 4.488 3.960 0.011 0.000 0.292 121 G C -1.714 172.903 174.900 -0.471 0.000 1.425 121 G CA -0.584 44.287 45.100 -0.382 0.000 0.788 121 G HN 0.358 nan 8.290 nan 0.000 0.490 122 I N 0.604 120.960 120.570 -0.358 0.000 2.418 122 I HA 0.453 4.630 4.170 0.011 0.000 0.287 122 I C -0.592 175.385 176.117 -0.232 0.000 1.008 122 I CA -0.645 60.503 61.300 -0.252 0.000 1.104 122 I CB 2.006 39.929 38.000 -0.129 0.000 1.264 122 I HN 0.225 nan 8.210 nan 0.000 0.438 123 I N 7.074 127.522 120.570 -0.203 0.000 2.378 123 I HA 0.448 4.625 4.170 0.011 0.000 0.291 123 I C -0.479 175.600 176.117 -0.063 0.000 0.992 123 I CA -0.478 60.746 61.300 -0.128 0.000 1.154 123 I CB 1.663 39.597 38.000 -0.111 0.000 1.315 123 I HN 0.358 nan 8.210 nan 0.000 0.448 124 I N 5.284 125.830 120.570 -0.041 0.000 2.355 124 I HA 0.288 4.465 4.170 0.011 0.000 0.288 124 I C -0.788 175.312 176.117 -0.030 0.000 0.999 124 I CA -0.342 60.940 61.300 -0.030 0.000 1.163 124 I CB 1.498 39.490 38.000 -0.015 0.000 1.316 124 I HN 0.481 nan 8.210 nan 0.000 0.454 125 D N 8.195 128.575 120.400 -0.033 0.000 2.471 125 D HA 0.382 5.029 4.640 0.011 0.000 0.245 125 D C -0.778 175.497 176.300 -0.041 0.000 1.116 125 D CA -0.417 53.563 54.000 -0.034 0.000 0.853 125 D CB 1.261 42.042 40.800 -0.031 0.000 1.123 125 D HN 0.366 nan 8.370 nan 0.000 0.540 126 M N 3.338 122.921 119.600 -0.027 0.000 2.206 126 M HA 0.449 4.936 4.480 0.011 0.000 0.353 126 M C 0.638 176.934 176.300 -0.008 0.000 1.242 126 M CA -0.367 54.905 55.300 -0.046 0.000 1.179 126 M CB 1.531 34.128 32.600 -0.005 0.000 1.374 126 M HN 0.395 nan 8.290 nan 0.000 0.427 127 G N 0.759 109.545 108.800 -0.023 0.000 3.252 127 G HA2 0.293 4.260 3.960 0.011 0.000 0.181 127 G HA3 0.293 4.260 3.960 0.011 0.000 0.181 127 G C 0.519 175.434 174.900 0.025 0.000 1.187 127 G CA -0.246 44.862 45.100 0.014 0.000 0.886 127 G HN 0.416 nan 8.290 nan 0.000 0.615 128 T N 1.067 115.644 114.554 0.039 0.000 2.635 128 T HA 0.082 4.438 4.350 0.011 0.000 0.267 128 T C 1.268 175.981 174.700 0.022 0.000 1.040 128 T CA 1.722 63.851 62.100 0.050 0.000 1.156 128 T CB -0.410 68.476 68.868 0.030 0.000 0.863 128 T HN 0.789 nan 8.240 nan 0.000 0.430 129 A N 0.668 123.484 122.820 -0.007 0.000 2.294 129 A HA 0.612 4.939 4.320 0.011 0.000 0.330 129 A C 0.020 177.566 177.584 -0.063 0.000 1.133 129 A CA -0.545 51.472 52.037 -0.033 0.000 0.836 129 A CB 0.866 19.852 19.000 -0.024 0.000 1.190 129 A HN 0.204 nan 8.150 nan 0.000 0.492 130 T N 1.809 116.304 114.554 -0.098 0.000 2.771 130 T HA 0.574 4.931 4.350 0.011 0.000 0.281 130 T C 0.115 174.772 174.700 -0.071 0.000 0.982 130 T CA -0.047 61.981 62.100 -0.119 0.000 0.978 130 T CB 0.721 69.459 68.868 -0.216 0.000 0.930 130 T HN 0.885 nan 8.240 nan 0.000 0.447 131 T N 0.205 114.730 114.554 -0.049 0.000 2.888 131 T HA 0.758 5.115 4.350 0.011 0.000 0.284 131 T C -0.421 174.267 174.700 -0.021 0.000 1.017 131 T CA -0.786 61.300 62.100 -0.023 0.000 1.022 131 T CB 1.307 70.174 68.868 -0.002 0.000 1.013 131 T HN 0.257 nan 8.240 nan 0.000 0.465 132 V N 2.254 122.161 119.914 -0.011 0.000 2.495 132 V HA 0.523 4.650 4.120 0.011 0.000 0.298 132 V C -0.896 175.199 176.094 0.003 0.000 1.031 132 V CA -0.781 61.508 62.300 -0.019 0.000 0.871 132 V CB 1.700 33.505 31.823 -0.029 0.000 0.988 132 V HN 0.961 nan 8.190 nan 0.000 0.432 133 D N 3.604 124.003 120.400 -0.002 0.000 2.649 133 D HA 0.506 5.153 4.640 0.011 0.000 0.249 133 D C -0.990 175.262 176.300 -0.080 0.000 1.112 133 D CA -0.356 53.685 54.000 0.069 0.000 0.850 133 D CB 2.934 43.852 40.800 0.196 0.000 1.399 133 D HN 0.368 nan 8.370 nan 0.000 0.503 134 L N 2.374 123.482 121.223 -0.191 0.000 2.307 134 L HA 0.500 4.847 4.340 0.011 0.000 0.284 134 L C -1.344 175.346 176.870 -0.299 0.000 1.023 134 L CA -0.548 54.107 54.840 -0.308 0.000 0.810 134 L CB 1.687 43.489 42.059 -0.428 0.000 1.231 134 L HN 0.125 nan 8.230 nan 0.000 0.423 135 V N 5.830 125.580 119.914 -0.274 0.000 2.444 135 V HA 0.590 4.717 4.120 0.011 0.000 0.294 135 V C -0.694 175.298 176.094 -0.170 0.000 1.022 135 V CA -0.624 61.560 62.300 -0.192 0.000 0.850 135 V CB 1.812 33.537 31.823 -0.163 0.000 0.992 135 V HN 0.524 nan 8.190 nan 0.000 0.426 136 V N 4.116 123.946 119.914 -0.141 0.000 2.483 136 V HA 0.476 4.603 4.120 0.011 0.000 0.297 136 V C 0.489 176.569 176.094 -0.025 0.000 1.027 136 V CA -0.815 61.441 62.300 -0.074 0.000 0.855 136 V CB 1.486 33.262 31.823 -0.079 0.000 0.995 136 V HN 0.968 nan 8.190 nan 0.000 0.424 137 N N 3.790 122.497 118.700 0.011 0.000 2.714 137 N HA -0.214 4.533 4.740 0.011 0.000 0.252 137 N C 1.118 176.625 175.510 -0.006 0.000 1.014 137 N CA 1.851 54.910 53.050 0.014 0.000 0.735 137 N CB -0.932 37.565 38.487 0.017 0.000 0.924 137 N HN 1.691 nan 8.380 nan 0.000 0.540 138 G N -2.230 106.567 108.800 -0.005 0.000 2.168 138 G HA2 -0.276 3.691 3.960 0.011 0.000 0.263 138 G HA3 -0.276 3.691 3.960 0.011 0.000 0.263 138 G C -0.046 174.792 174.900 -0.104 0.000 0.977 138 G CA 0.553 45.632 45.100 -0.035 0.000 0.659 138 G HN 0.728 nan 8.290 nan 0.000 0.533 139 S N -0.426 115.212 115.700 -0.103 0.000 2.449 139 S HA 0.529 5.006 4.470 0.011 0.000 0.310 139 S C -0.449 174.064 174.600 -0.144 0.000 1.096 139 S CA -0.638 57.475 58.200 -0.145 0.000 1.095 139 S CB 1.463 64.612 63.200 -0.086 0.000 1.007 139 S HN 0.508 nan 8.310 nan 0.000 0.474 140 Y N 3.206 123.290 120.300 -0.359 0.000 2.569 140 Y HA 0.114 4.671 4.550 0.013 0.000 0.332 140 Y C 1.103 176.940 175.900 -0.105 0.000 1.120 140 Y CA 0.114 58.065 58.100 -0.248 0.000 1.416 140 Y CB 0.451 38.743 38.460 -0.280 0.000 1.210 140 Y HN 0.651 nan 8.280 nan 0.000 0.528 141 E N 4.157 123.974 120.200 -0.638 0.000 2.476 141 E HA 0.277 4.633 4.350 0.011 0.000 0.199 141 E C 0.995 177.242 176.600 -0.589 0.000 1.021 141 E CA 0.658 56.761 56.400 -0.494 0.000 0.907 141 E CB 0.376 29.820 29.700 -0.427 0.000 0.974 141 E HN 0.970 nan 8.360 nan 0.000 0.489 142 G N -0.285 107.838 108.800 -1.127 0.000 2.352 142 G HA2 0.198 4.165 3.960 0.011 0.000 0.324 142 G HA3 0.198 4.165 3.960 0.011 0.000 0.324 142 G C 0.085 174.740 174.900 -0.410 0.000 1.249 142 G CA -0.255 44.455 45.100 -0.649 0.000 1.053 142 G HN 0.520 nan 8.290 nan 0.000 0.492 143 G N -1.794 106.919 108.800 -0.145 0.000 2.435 143 G HA2 0.876 4.843 3.960 0.011 0.000 0.228 143 G HA3 0.876 4.843 3.960 0.011 0.000 0.228 143 G C -0.633 174.253 174.900 -0.023 0.000 1.198 143 G CA 1.277 46.335 45.100 -0.069 0.000 0.948 143 G HN 2.553 nan 8.290 nan 0.000 0.487 144 A N -0.941 121.876 122.820 -0.005 0.000 2.556 144 A HA 0.863 5.190 4.320 0.011 0.000 0.294 144 A C -1.418 176.166 177.584 0.000 0.000 1.091 144 A CA -0.540 51.496 52.037 -0.003 0.000 0.704 144 A CB 1.398 20.392 19.000 -0.010 0.000 1.300 144 A HN 0.949 nan 8.150 nan 0.000 0.406 145 I N 1.594 122.163 120.570 -0.003 0.000 2.499 145 I HA 0.465 4.642 4.170 0.011 0.000 0.288 145 I C -0.946 175.160 176.117 -0.019 0.000 1.048 145 I CA -0.385 60.909 61.300 -0.010 0.000 1.062 145 I CB 1.778 39.777 38.000 -0.002 0.000 1.238 145 I HN 0.544 nan 8.210 nan 0.000 0.426 146 L N 5.598 126.800 121.223 -0.036 0.000 2.354 146 L HA 0.687 5.034 4.340 0.011 0.000 0.264 146 L C -2.703 174.134 176.870 -0.055 0.000 1.008 146 L CA -2.351 52.463 54.840 -0.044 0.000 0.819 146 L CB 1.506 43.526 42.059 -0.064 0.000 1.339 146 L HN 0.198 nan 8.230 nan 0.000 0.420 147 P HA 0.088 nan 4.420 nan 0.000 0.268 147 P C 0.079 177.327 177.300 -0.087 0.000 1.205 147 P CA 0.048 63.126 63.100 -0.035 0.000 0.771 147 P CB 0.629 32.324 31.700 -0.009 0.000 0.858 148 G N 1.210 109.968 108.800 -0.071 0.000 2.634 148 G HA2 0.107 4.074 3.960 0.011 0.000 0.255 148 G HA3 0.107 4.074 3.960 0.011 0.000 0.255 148 G C 0.463 175.330 174.900 -0.055 0.000 1.205 148 G CA -0.513 44.505 45.100 -0.136 0.000 0.884 148 G HN 0.375 nan 8.290 nan 0.000 0.549 149 F N -0.597 119.403 119.950 0.083 0.000 2.069 149 F HA -0.073 4.460 4.527 0.011 0.000 0.298 149 F C 2.217 178.079 175.800 0.103 0.000 1.113 149 F CA 1.518 59.565 58.000 0.079 0.000 1.214 149 F CB -0.301 38.747 39.000 0.080 0.000 0.978 149 F HN 0.437 nan 8.300 nan 0.000 0.474 150 F N 0.479 120.571 119.950 0.237 0.000 2.186 150 F HA -0.227 4.307 4.527 0.012 0.000 0.299 150 F C 2.466 178.357 175.800 0.152 0.000 1.090 150 F CA 1.389 59.488 58.000 0.165 0.000 1.307 150 F CB -0.418 38.654 39.000 0.120 0.000 1.019 150 F HN -0.073 nan 8.300 nan 0.000 0.489 151 M N -0.359 119.323 119.600 0.137 0.000 2.108 151 M HA -0.288 4.199 4.480 0.011 0.000 0.261 151 M C 2.108 178.413 176.300 0.008 0.000 1.066 151 M CA 1.955 57.293 55.300 0.063 0.000 1.107 151 M CB -0.177 32.471 32.600 0.080 0.000 1.356 151 M HN 0.276 nan 8.290 nan 0.000 0.406 152 M N -0.389 119.224 119.600 0.022 0.000 2.077 152 M HA -0.168 4.319 4.480 0.011 0.000 0.261 152 M C 2.159 178.451 176.300 -0.012 0.000 1.070 152 M CA 1.971 57.286 55.300 0.024 0.000 1.125 152 M CB -0.632 32.008 32.600 0.067 0.000 1.339 152 M HN 0.447 nan 8.290 nan 0.000 0.409 153 V N -2.589 117.290 119.914 -0.058 0.000 2.427 153 V HA -0.257 3.870 4.120 0.011 0.000 0.248 153 V C 2.327 178.344 176.094 -0.128 0.000 1.051 153 V CA 2.041 64.290 62.300 -0.086 0.000 1.048 153 V CB -1.419 30.351 31.823 -0.088 0.000 0.666 153 V HN 0.524 nan 8.190 nan 0.000 0.456 154 H N 1.781 120.603 119.070 -0.412 0.000 2.389 154 H HA -0.133 4.431 4.556 0.012 0.000 0.299 154 H C 2.515 177.822 175.328 -0.035 0.000 1.081 154 H CA 2.169 58.056 56.048 -0.269 0.000 1.345 154 H CB 0.026 29.506 29.762 -0.471 0.000 1.393 154 H HN 0.699 nan 8.280 nan 0.000 0.520 155 S N 0.312 116.002 115.700 -0.017 0.000 2.383 155 S HA -0.095 4.382 4.470 0.011 0.000 0.227 155 S C 2.426 176.990 174.600 -0.060 0.000 1.026 155 S CA 0.911 59.093 58.200 -0.031 0.000 0.981 155 S CB -0.713 62.498 63.200 0.018 0.000 0.818 155 S HN 0.381 nan 8.310 nan 0.000 0.472 156 L N -0.326 120.883 121.223 -0.023 0.000 2.056 156 L HA 0.050 4.397 4.340 0.011 0.000 0.207 156 L C 2.517 179.397 176.870 0.017 0.000 1.078 156 L CA 1.525 56.365 54.840 -0.000 0.000 0.749 156 L CB -0.581 41.492 42.059 0.025 0.000 0.901 156 L HN 0.329 nan 8.230 nan 0.000 0.433 157 F N 0.872 120.731 119.950 -0.153 0.000 2.075 157 F HA -0.180 4.353 4.527 0.011 0.000 0.297 157 F C 2.657 178.350 175.800 -0.180 0.000 1.113 157 F CA 1.539 59.445 58.000 -0.157 0.000 1.218 157 F CB -0.265 38.625 39.000 -0.184 0.000 0.984 157 F HN -0.118 nan 8.300 nan 0.000 0.472 158 R N 0.157 120.359 120.500 -0.498 0.000 2.189 158 R HA 0.060 4.407 4.340 0.011 0.000 0.218 158 R C 2.239 178.350 176.300 -0.315 0.000 1.074 158 R CA 0.989 56.752 56.100 -0.562 0.000 0.991 158 R CB -1.366 28.641 30.300 -0.489 0.000 0.883 158 R HN 0.463 nan 8.270 nan 0.000 0.457 159 G N 0.606 109.283 108.800 -0.204 0.000 3.042 159 G HA2 -0.043 3.924 3.960 0.011 0.000 0.212 159 G HA3 -0.043 3.924 3.960 0.011 0.000 0.212 159 G C 0.376 175.218 174.900 -0.097 0.000 1.166 159 G CA 0.446 45.474 45.100 -0.120 0.000 0.767 159 G HN 0.361 nan 8.290 nan 0.000 0.546 160 T N -4.447 110.039 114.554 -0.113 0.000 2.896 160 T HA 0.662 5.019 4.350 0.011 0.000 0.297 160 T C 1.070 175.717 174.700 -0.089 0.000 1.108 160 T CA 0.201 62.257 62.100 -0.074 0.000 1.004 160 T CB 1.891 70.738 68.868 -0.034 0.000 1.159 160 T HN 0.103 nan 8.240 nan 0.000 0.499 161 A N 1.038 123.825 122.820 -0.056 0.000 1.898 161 A HA 0.152 4.479 4.320 0.011 0.000 0.214 161 A C 2.065 179.637 177.584 -0.020 0.000 1.183 161 A CA 0.821 52.828 52.037 -0.049 0.000 0.622 161 A CB -0.520 18.461 19.000 -0.032 0.000 0.824 161 A HN 0.854 nan 8.150 nan 0.000 0.444 162 K N -0.794 119.606 120.400 -0.000 0.000 2.352 162 K HA 0.294 4.620 4.320 0.011 0.000 0.194 162 K C -0.281 176.349 176.600 0.051 0.000 1.038 162 K CA -0.118 56.182 56.287 0.023 0.000 1.023 162 K CB 0.078 32.587 32.500 0.015 0.000 0.840 162 K HN 0.356 nan 8.250 nan 0.000 0.519 163 L N 3.882 125.143 121.223 0.062 0.000 2.331 163 L HA 0.229 4.575 4.340 0.011 0.000 0.278 163 L C -2.026 174.966 176.870 0.204 0.000 1.106 163 L CA -2.053 52.846 54.840 0.097 0.000 0.824 163 L CB 0.281 42.387 42.059 0.078 0.000 1.142 163 L HN -0.057 nan 8.230 nan 0.000 0.443 164 P HA 0.133 nan 4.420 nan 0.000 0.279 164 P C -0.905 176.375 177.300 -0.033 0.000 1.276 164 P CA -0.749 62.412 63.100 0.102 0.000 0.801 164 P CB 1.241 32.947 31.700 0.010 0.000 1.127 165 L N 1.340 122.284 121.223 -0.465 0.000 2.315 165 L HA 0.225 4.572 4.340 0.011 0.000 0.283 165 L C -0.593 176.158 176.870 -0.198 0.000 1.089 165 L CA -0.194 54.356 54.840 -0.482 0.000 0.833 165 L CB 0.088 41.622 42.059 -0.875 0.000 1.170 165 L HN 0.027 nan 8.230 nan 0.000 0.442 166 V N 4.268 124.128 119.914 -0.090 0.000 2.532 166 V HA 0.346 4.473 4.120 0.011 0.000 0.295 166 V C 0.081 176.183 176.094 0.013 0.000 1.041 166 V CA -0.868 61.417 62.300 -0.026 0.000 0.926 166 V CB 1.629 33.453 31.823 0.001 0.000 0.992 166 V HN 0.759 nan 8.190 nan 0.000 0.457 167 E N 2.736 122.950 120.200 0.024 0.000 2.384 167 E HA 0.147 4.503 4.350 0.011 0.000 0.266 167 E C -0.639 175.981 176.600 0.033 0.000 1.012 167 E CA 0.021 56.448 56.400 0.046 0.000 0.901 167 E CB 1.082 30.797 29.700 0.025 0.000 0.967 167 E HN 0.411 nan 8.360 nan 0.000 0.435 168 V N 6.140 126.083 119.914 0.049 0.000 2.397 168 V HA 0.200 4.327 4.120 0.011 0.000 0.262 168 V C 0.271 176.309 176.094 -0.094 0.000 1.047 168 V CA 0.261 62.550 62.300 -0.019 0.000 1.003 168 V CB -0.284 31.549 31.823 0.016 0.000 1.037 168 V HN 0.617 nan 8.190 nan 0.000 0.480 169 K N 6.738 127.065 120.400 -0.122 0.000 2.542 169 K HA 0.542 4.869 4.320 0.011 0.000 0.259 169 K C -3.130 173.369 176.600 -0.169 0.000 0.932 169 K CA -1.751 54.453 56.287 -0.137 0.000 0.820 169 K CB 2.909 35.367 32.500 -0.070 0.000 1.345 169 K HN 0.249 nan 8.250 nan 0.000 0.432 170 P HA 0.055 nan 4.420 nan 0.000 0.269 170 P C -1.158 175.980 177.300 -0.270 0.000 1.215 170 P CA -0.274 62.684 63.100 -0.237 0.000 0.780 170 P CB 0.798 32.362 31.700 -0.227 0.000 0.898 171 A N 1.737 124.318 122.820 -0.398 0.000 2.354 171 A HA 0.327 4.654 4.320 0.011 0.000 0.269 171 A C 0.065 177.120 177.584 -0.882 0.000 1.109 171 A CA -0.288 51.213 52.037 -0.892 0.000 0.800 171 A CB -0.266 18.140 19.000 -0.991 0.000 1.045 171 A HN 0.637 nan 8.150 nan 0.000 0.489 172 D N -0.307 119.445 120.400 -1.080 0.000 2.755 172 D HA 0.440 5.087 4.640 0.011 0.000 0.257 172 D C -0.577 175.602 176.300 -0.202 0.000 1.291 172 D CA -0.157 53.600 54.000 -0.406 0.000 0.836 172 D CB -0.391 40.350 40.800 -0.099 0.000 1.059 172 D HN 0.344 nan 8.370 nan 0.000 0.486 173 F N -3.844 116.110 119.950 0.007 0.000 2.719 173 F HA 0.385 4.919 4.527 0.011 0.000 0.309 173 F C 0.226 176.043 175.800 0.029 0.000 1.138 173 F CA -1.489 56.520 58.000 0.015 0.000 0.943 173 F CB 0.654 39.660 39.000 0.010 0.000 1.304 173 F HN -0.290 nan 8.300 nan 0.000 0.445 174 V N 0.551 120.619 119.914 0.256 0.000 2.591 174 V HA 0.054 4.180 4.120 0.011 0.000 0.249 174 V C 0.509 176.724 176.094 0.202 0.000 1.053 174 V CA 1.197 63.599 62.300 0.169 0.000 1.068 174 V CB 0.048 31.939 31.823 0.112 0.000 0.689 174 V HN 0.709 nan 8.190 nan 0.000 0.462 175 V N -2.604 117.459 119.914 0.247 0.000 2.876 175 V HA 0.935 5.061 4.120 0.011 0.000 0.312 175 V C 0.012 176.222 176.094 0.193 0.000 1.085 175 V CA -0.497 61.925 62.300 0.203 0.000 0.945 175 V CB 1.212 33.090 31.823 0.091 0.000 1.017 175 V HN 0.132 nan 8.190 nan 0.000 0.428 176 G N 1.769 110.655 108.800 0.143 0.000 2.390 176 G HA2 0.479 4.446 3.960 0.011 0.000 0.270 176 G HA3 0.479 4.446 3.960 0.011 0.000 0.270 176 G C 0.304 175.102 174.900 -0.171 0.000 1.211 176 G CA -0.541 44.498 45.100 -0.102 0.000 0.842 176 G HN 0.755 nan 8.290 nan 0.000 0.519 177 K N 0.647 120.860 120.400 -0.311 0.000 2.358 177 K HA 0.156 4.482 4.320 0.011 0.000 0.197 177 K C -0.066 176.451 176.600 -0.138 0.000 1.025 177 K CA 0.186 56.357 56.287 -0.194 0.000 1.104 177 K CB 0.735 33.105 32.500 -0.218 0.000 0.855 177 K HN 0.823 nan 8.250 nan 0.000 0.531 178 D N -2.772 117.548 120.400 -0.133 0.000 2.643 178 D HA 0.131 4.778 4.640 0.011 0.000 0.283 178 D C 0.692 176.970 176.300 -0.037 0.000 1.242 178 D CA -0.590 53.367 54.000 -0.071 0.000 0.863 178 D CB 0.324 41.085 40.800 -0.066 0.000 1.382 178 D HN -0.280 nan 8.370 nan 0.000 0.444 179 T N -0.677 113.869 114.554 -0.013 0.000 2.684 179 T HA -0.211 4.146 4.350 0.011 0.000 0.267 179 T C 1.391 176.105 174.700 0.024 0.000 1.036 179 T CA 1.907 64.013 62.100 0.009 0.000 1.148 179 T CB -0.326 68.550 68.868 0.014 0.000 0.863 179 T HN 0.624 nan 8.240 nan 0.000 0.436 180 E N 1.158 121.370 120.200 0.019 0.000 2.058 180 E HA -0.237 4.120 4.350 0.011 0.000 0.194 180 E C 2.069 178.718 176.600 0.081 0.000 0.997 180 E CA 1.432 57.855 56.400 0.038 0.000 0.801 180 E CB -0.096 29.621 29.700 0.027 0.000 0.746 180 E HN 0.608 nan 8.360 nan 0.000 0.450 181 E N 0.033 120.280 120.200 0.077 0.000 2.106 181 E HA -0.167 4.190 4.350 0.011 0.000 0.192 181 E C 2.026 178.778 176.600 0.254 0.000 0.984 181 E CA 1.090 57.614 56.400 0.207 0.000 0.806 181 E CB -0.129 29.462 29.700 -0.183 0.000 0.750 181 E HN 0.262 nan 8.360 nan 0.000 0.458 182 N N 0.853 119.624 118.700 0.120 0.000 2.061 182 N HA -0.164 4.583 4.740 0.011 0.000 0.193 182 N C 1.778 177.357 175.510 0.115 0.000 1.030 182 N CA 1.150 54.270 53.050 0.116 0.000 0.856 182 N CB -0.123 38.401 38.487 0.062 0.000 1.023 182 N HN 0.128 nan 8.380 nan 0.000 0.424 183 I N 0.222 120.847 120.570 0.091 0.000 2.315 183 I HA -0.186 3.991 4.170 0.011 0.000 0.248 183 I C 2.130 178.294 176.117 0.078 0.000 1.117 183 I CA 0.837 62.182 61.300 0.075 0.000 1.404 183 I CB -0.114 37.919 38.000 0.055 0.000 1.071 183 I HN 0.101 nan 8.210 nan 0.000 0.419 184 R N 0.260 120.814 120.500 0.089 0.000 2.081 184 R HA -0.192 4.155 4.340 0.011 0.000 0.235 184 R C 2.277 178.592 176.300 0.026 0.000 1.131 184 R CA 1.324 57.453 56.100 0.048 0.000 0.960 184 R CB -0.535 29.801 30.300 0.060 0.000 0.856 184 R HN 0.209 nan 8.270 nan 0.000 0.436 185 L N 0.336 121.607 121.223 0.080 0.000 2.046 185 L HA -0.045 4.302 4.340 0.011 0.000 0.208 185 L C 2.085 179.008 176.870 0.087 0.000 1.077 185 L CA 2.215 57.092 54.840 0.062 0.000 0.747 185 L CB -0.963 41.193 42.059 0.161 0.000 0.896 185 L HN 0.202 nan 8.230 nan 0.000 0.432 186 G N -1.554 107.306 108.800 0.100 0.000 2.394 186 G HA2 -0.117 3.849 3.960 0.011 0.000 0.215 186 G HA3 -0.117 3.849 3.960 0.011 0.000 0.215 186 G C 1.434 176.399 174.900 0.108 0.000 1.165 186 G CA 0.934 46.096 45.100 0.104 0.000 0.784 186 G HN 0.325 nan 8.290 nan 0.000 0.535 187 V N 0.064 120.039 119.914 0.103 0.000 2.331 187 V HA -0.051 4.076 4.120 0.011 0.000 0.242 187 V C 2.860 179.081 176.094 0.212 0.000 1.034 187 V CA 1.218 63.605 62.300 0.146 0.000 1.027 187 V CB 0.126 32.030 31.823 0.136 0.000 0.667 187 V HN 0.223 nan 8.190 nan 0.000 0.457 188 V N 0.545 120.515 119.914 0.093 0.000 2.278 188 V HA -0.150 3.977 4.120 0.011 0.000 0.238 188 V C 2.119 178.219 176.094 0.010 0.000 1.039 188 V CA 2.040 64.333 62.300 -0.011 0.000 1.017 188 V CB -0.946 30.710 31.823 -0.278 0.000 0.657 188 V HN 0.529 nan 8.190 nan 0.000 0.462 189 N N 0.940 119.587 118.700 -0.088 0.000 2.104 189 N HA -0.168 4.579 4.740 0.011 0.000 0.190 189 N C 1.907 177.333 175.510 -0.140 0.000 1.024 189 N CA 1.608 54.535 53.050 -0.205 0.000 0.853 189 N CB -0.412 37.964 38.487 -0.185 0.000 1.008 189 N HN 0.553 nan 8.380 nan 0.000 0.424 190 G N 0.975 109.833 108.800 0.098 0.000 2.446 190 G HA2 -0.244 3.723 3.960 0.011 0.000 0.217 190 G HA3 -0.244 3.723 3.960 0.011 0.000 0.217 190 G C 1.739 176.742 174.900 0.172 0.000 1.168 190 G CA 0.923 46.154 45.100 0.219 0.000 0.771 190 G HN 0.241 nan 8.290 nan 0.000 0.551 191 S N -0.162 115.631 115.700 0.154 0.000 2.383 191 S HA -0.082 4.394 4.470 0.011 0.000 0.227 191 S C 2.504 177.159 174.600 0.093 0.000 1.026 191 S CA 1.015 59.287 58.200 0.121 0.000 0.981 191 S CB -0.188 63.085 63.200 0.121 0.000 0.818 191 S HN 0.190 nan 8.310 nan 0.000 0.472 192 V N 0.775 120.734 119.914 0.076 0.000 2.295 192 V HA -0.229 3.898 4.120 0.011 0.000 0.246 192 V C 1.840 177.930 176.094 -0.007 0.000 1.049 192 V CA 1.736 64.030 62.300 -0.011 0.000 1.024 192 V CB -0.881 30.862 31.823 -0.134 0.000 0.648 192 V HN 0.560 nan 8.190 nan 0.000 0.447 193 Y N 0.284 120.614 120.300 0.051 0.000 2.207 193 Y HA -0.239 4.318 4.550 0.012 0.000 0.287 193 Y C 2.553 178.469 175.900 0.028 0.000 1.156 193 Y CA 1.029 59.149 58.100 0.033 0.000 1.182 193 Y CB -0.504 37.973 38.460 0.028 0.000 0.979 193 Y HN 0.245 nan 8.280 nan 0.000 0.521 194 A N 0.389 123.319 122.820 0.184 0.000 1.877 194 A HA -0.182 4.145 4.320 0.011 0.000 0.216 194 A C 2.185 179.810 177.584 0.069 0.000 1.186 194 A CA 1.617 53.715 52.037 0.103 0.000 0.620 194 A CB -1.088 17.953 19.000 0.069 0.000 0.822 194 A HN 0.468 nan 8.150 nan 0.000 0.443 195 L N -0.516 120.740 121.223 0.054 0.000 2.046 195 L HA -0.188 4.159 4.340 0.011 0.000 0.208 195 L C 2.645 179.543 176.870 0.046 0.000 1.077 195 L CA 1.397 56.256 54.840 0.032 0.000 0.747 195 L CB -0.572 41.498 42.059 0.018 0.000 0.896 195 L HN 0.368 nan 8.230 nan 0.000 0.432 196 E N 0.128 120.371 120.200 0.071 0.000 2.150 196 E HA -0.141 4.216 4.350 0.011 0.000 0.193 196 E C 2.190 178.832 176.600 0.070 0.000 0.985 196 E CA 1.271 57.717 56.400 0.076 0.000 0.814 196 E CB -0.331 29.430 29.700 0.102 0.000 0.752 196 E HN 0.549 nan 8.360 nan 0.000 0.466 197 G N 1.371 110.217 108.800 0.076 0.000 2.402 197 G HA2 -0.186 3.780 3.960 0.011 0.000 0.216 197 G HA3 -0.186 3.780 3.960 0.011 0.000 0.216 197 G C 1.763 176.687 174.900 0.039 0.000 1.162 197 G CA 0.407 45.539 45.100 0.054 0.000 0.777 197 G HN 0.163 nan 8.290 nan 0.000 0.539 198 I N 0.483 121.074 120.570 0.035 0.000 2.179 198 I HA -0.133 4.044 4.170 0.011 0.000 0.242 198 I C 2.644 178.774 176.117 0.023 0.000 1.088 198 I CA 0.883 62.197 61.300 0.024 0.000 1.357 198 I CB -0.168 37.840 38.000 0.014 0.000 1.051 198 I HN 0.137 nan 8.210 nan 0.000 0.409 199 I N 0.534 121.118 120.570 0.023 0.000 2.252 199 I HA -0.188 3.989 4.170 0.011 0.000 0.245 199 I C 2.675 178.811 176.117 0.032 0.000 1.102 199 I CA 1.478 62.790 61.300 0.020 0.000 1.385 199 I CB -0.844 37.168 38.000 0.019 0.000 1.064 199 I HN 0.258 nan 8.210 nan 0.000 0.414 200 G N 0.738 109.560 108.800 0.036 0.000 2.440 200 G HA2 -0.328 3.638 3.960 0.011 0.000 0.218 200 G HA3 -0.328 3.638 3.960 0.011 0.000 0.218 200 G C 1.745 176.667 174.900 0.037 0.000 1.154 200 G CA 0.930 46.052 45.100 0.036 0.000 0.767 200 G HN 0.201 nan 8.290 nan 0.000 0.552 201 R N 0.491 121.013 120.500 0.036 0.000 2.090 201 R HA 0.153 4.500 4.340 0.011 0.000 0.228 201 R C 2.499 178.837 176.300 0.063 0.000 1.110 201 R CA 0.908 57.030 56.100 0.037 0.000 0.973 201 R CB -0.656 29.662 30.300 0.031 0.000 0.869 201 R HN 0.440 nan 8.270 nan 0.000 0.440 202 I N 0.579 121.197 120.570 0.080 0.000 2.163 202 I HA -0.325 3.852 4.170 0.011 0.000 0.243 202 I C 2.050 178.277 176.117 0.183 0.000 1.085 202 I CA 1.658 63.049 61.300 0.151 0.000 1.347 202 I CB -0.213 37.825 38.000 0.065 0.000 1.044 202 I HN 0.181 nan 8.210 nan 0.000 0.408 203 K N 0.472 120.931 120.400 0.098 0.000 2.147 203 K HA -0.183 4.144 4.320 0.011 0.000 0.205 203 K C 1.945 178.581 176.600 0.060 0.000 1.049 203 K CA 1.281 57.617 56.287 0.083 0.000 0.936 203 K CB -0.132 32.398 32.500 0.051 0.000 0.722 203 K HN 0.389 nan 8.250 nan 0.000 0.446 204 E N 0.295 120.519 120.200 0.039 0.000 2.118 204 E HA -0.174 4.182 4.350 0.011 0.000 0.195 204 E C 1.918 178.500 176.600 -0.029 0.000 0.992 204 E CA 1.308 57.712 56.400 0.006 0.000 0.804 204 E CB 0.071 29.771 29.700 0.001 0.000 0.741 204 E HN 0.072 nan 8.360 nan 0.000 0.458 205 V N -0.460 119.427 119.914 -0.045 0.000 2.500 205 V HA -0.145 3.982 4.120 0.011 0.000 0.243 205 V C 1.243 177.138 176.094 -0.331 0.000 1.039 205 V CA 1.359 63.522 62.300 -0.229 0.000 1.053 205 V CB -0.240 31.373 31.823 -0.351 0.000 0.695 205 V HN 0.249 nan 8.190 nan 0.000 0.463 206 Y N 0.238 120.526 120.300 -0.019 0.000 2.444 206 Y HA 0.565 5.123 4.550 0.012 0.000 0.249 206 Y C 1.277 177.169 175.900 -0.012 0.000 1.134 206 Y CA 0.432 58.520 58.100 -0.020 0.000 1.261 206 Y CB 0.608 39.049 38.460 -0.032 0.000 1.143 206 Y HN 0.334 nan 8.280 nan 0.000 0.523 207 G N 0.562 109.426 108.800 0.106 0.000 2.661 207 G HA2 -0.229 3.738 3.960 0.011 0.000 0.685 207 G HA3 -0.229 3.738 3.960 0.011 0.000 0.685 207 G C -1.236 173.706 174.900 0.069 0.000 1.298 207 G CA -0.671 44.470 45.100 0.068 0.000 0.855 207 G HN 0.075 nan 8.290 nan 0.000 0.560 208 D N 0.901 121.331 120.400 0.049 0.000 2.551 208 D HA 0.350 4.997 4.640 0.011 0.000 0.223 208 D C 1.200 177.527 176.300 0.045 0.000 1.144 208 D CA 0.041 54.067 54.000 0.042 0.000 1.025 208 D CB -0.546 40.273 40.800 0.033 0.000 1.085 208 D HN 0.515 nan 8.370 nan 0.000 0.506 209 L N 2.961 124.211 121.223 0.045 0.000 2.418 209 L HA 0.371 4.718 4.340 0.011 0.000 0.265 209 L C -1.755 175.143 176.870 0.046 0.000 1.143 209 L CA -1.891 52.976 54.840 0.046 0.000 0.809 209 L CB 0.418 42.487 42.059 0.017 0.000 1.124 209 L HN 0.128 nan 8.230 nan 0.000 0.456 210 P HA 0.073 nan 4.420 nan 0.000 0.268 210 P C -0.697 176.643 177.300 0.067 0.000 1.205 210 P CA -0.130 63.028 63.100 0.096 0.000 0.771 210 P CB 0.816 32.613 31.700 0.162 0.000 0.858 211 V N 4.257 124.207 119.914 0.061 0.000 2.427 211 V HA 0.277 4.404 4.120 0.011 0.000 0.286 211 V C 0.361 176.503 176.094 0.080 0.000 1.034 211 V CA -0.663 61.665 62.300 0.046 0.000 0.893 211 V CB 1.934 33.795 31.823 0.064 0.000 0.982 211 V HN 0.358 nan 8.190 nan 0.000 0.452 212 V N 7.103 127.040 119.914 0.038 0.000 2.513 212 V HA 0.663 4.790 4.120 0.011 0.000 0.299 212 V C -0.831 175.265 176.094 0.005 0.000 1.035 212 V CA -0.586 61.728 62.300 0.024 0.000 0.889 212 V CB 1.709 33.540 31.823 0.012 0.000 0.988 212 V HN 0.729 nan 8.190 nan 0.000 0.440 213 L N 6.313 127.536 121.223 -0.001 0.000 2.329 213 L HA 0.895 5.242 4.340 0.011 0.000 0.279 213 L C -0.168 176.637 176.870 -0.108 0.000 1.014 213 L CA 0.783 55.612 54.840 -0.018 0.000 0.814 213 L CB 1.894 43.928 42.059 -0.043 0.000 1.257 213 L HN 0.900 nan 8.230 nan 0.000 0.424 214 T N 2.442 116.937 114.554 -0.099 0.000 2.731 214 T HA 0.841 5.197 4.350 0.011 0.000 0.300 214 T C -0.829 173.824 174.700 -0.077 0.000 1.283 214 T CA -0.037 61.947 62.100 -0.193 0.000 1.005 214 T CB 1.178 69.941 68.868 -0.175 0.000 1.420 214 T HN 1.448 nan 8.240 nan 0.000 0.503 215 G N -0.538 108.209 108.800 -0.088 0.000 2.484 215 G HA2 0.306 4.273 3.960 0.011 0.000 0.685 215 G HA3 0.306 4.273 3.960 0.011 0.000 0.685 215 G C 0.685 175.590 174.900 0.007 0.000 1.294 215 G CA 0.077 45.159 45.100 -0.031 0.000 0.879 215 G HN 1.322 nan 8.290 nan 0.000 0.646 216 G N -1.025 107.779 108.800 0.007 0.000 2.509 216 G HA2 0.104 4.071 3.960 0.011 0.000 0.218 216 G HA3 0.104 4.071 3.960 0.011 0.000 0.218 216 G C 1.119 176.052 174.900 0.054 0.000 1.124 216 G CA 1.507 46.611 45.100 0.008 0.000 0.776 216 G HN 0.734 nan 8.290 nan 0.000 0.547 217 Q N 0.074 119.940 119.800 0.110 0.000 2.172 217 Q HA 0.119 4.466 4.340 0.011 0.000 0.217 217 Q C 2.112 178.264 176.000 0.254 0.000 0.832 217 Q CA 0.290 56.213 55.803 0.200 0.000 1.010 217 Q CB 0.817 29.746 28.738 0.318 0.000 1.133 217 Q HN 0.540 nan 8.270 nan 0.000 0.489 218 S N -0.062 115.754 115.700 0.194 0.000 2.446 218 S HA 0.005 4.482 4.470 0.011 0.000 0.225 218 S C 1.716 176.408 174.600 0.152 0.000 1.016 218 S CA 0.280 58.611 58.200 0.217 0.000 0.943 218 S CB 0.105 63.453 63.200 0.247 0.000 0.786 218 S HN 0.167 nan 8.310 nan 0.000 0.508 219 K N 1.389 121.868 120.400 0.132 0.000 2.103 219 K HA -0.045 4.282 4.320 0.011 0.000 0.207 219 K C 2.053 178.610 176.600 -0.071 0.000 1.048 219 K CA 1.736 58.024 56.287 0.002 0.000 0.930 219 K CB -0.619 31.904 32.500 0.038 0.000 0.716 219 K HN 0.732 nan 8.250 nan 0.000 0.444 220 I N -1.542 118.999 120.570 -0.050 0.000 2.756 220 I HA -0.121 4.056 4.170 0.011 0.000 0.262 220 I C 1.436 177.467 176.117 -0.143 0.000 1.225 220 I CA 0.785 62.018 61.300 -0.112 0.000 1.472 220 I CB -0.019 37.891 38.000 -0.152 0.000 1.094 220 I HN -0.159 nan 8.210 nan 0.000 0.454 221 V N -1.619 118.235 119.914 -0.101 0.000 3.253 221 V HA 0.252 4.379 4.120 0.011 0.000 0.320 221 V C 1.953 178.006 176.094 -0.067 0.000 1.442 221 V CA 0.076 62.325 62.300 -0.086 0.000 1.097 221 V CB -0.648 31.160 31.823 -0.024 0.000 1.008 221 V HN 0.478 nan 8.190 nan 0.000 0.463 222 K N 0.365 120.690 120.400 -0.125 0.000 2.209 222 K HA -0.116 4.211 4.320 0.011 0.000 0.204 222 K C 1.019 177.604 176.600 -0.026 0.000 1.048 222 K CA 1.946 58.122 56.287 -0.185 0.000 0.940 222 K CB -0.274 31.921 32.500 -0.509 0.000 0.729 222 K HN 0.398 nan 8.250 nan 0.000 0.451 223 D N 0.332 120.699 120.400 -0.056 0.000 2.349 223 D HA 0.046 4.693 4.640 0.011 0.000 0.224 223 D C 1.335 177.621 176.300 -0.023 0.000 1.029 223 D CA 0.708 54.692 54.000 -0.026 0.000 0.879 223 D CB 0.269 41.035 40.800 -0.058 0.000 0.906 223 D HN 0.415 nan 8.370 nan 0.000 0.528 224 M N -0.512 119.073 119.600 -0.025 0.000 2.449 224 M HA 0.207 4.694 4.480 0.011 0.000 0.262 224 M C 0.413 176.708 176.300 -0.008 0.000 1.152 224 M CA 0.241 55.516 55.300 -0.043 0.000 1.104 224 M CB 1.370 33.915 32.600 -0.092 0.000 1.416 224 M HN -0.212 nan 8.290 nan 0.000 0.519 225 I N 1.177 121.776 120.570 0.048 0.000 2.359 225 I HA 0.211 4.388 4.170 0.011 0.000 0.294 225 I C -0.166 176.068 176.117 0.195 0.000 0.987 225 I CA -0.714 60.639 61.300 0.090 0.000 1.225 225 I CB 1.331 39.381 38.000 0.082 0.000 1.366 225 I HN -0.026 nan 8.210 nan 0.000 0.466 226 K N 6.473 126.945 120.400 0.121 0.000 2.416 226 K HA 0.209 4.536 4.320 0.011 0.000 0.283 226 K C -0.538 176.154 176.600 0.154 0.000 1.037 226 K CA -0.031 56.303 56.287 0.080 0.000 0.995 226 K CB 0.219 32.738 32.500 0.032 0.000 0.938 226 K HN 0.632 nan 8.250 nan 0.000 0.475 227 H N 0.511 119.591 119.070 0.017 0.000 3.046 227 H HA 0.207 4.770 4.556 0.012 0.000 0.363 227 H C -0.504 174.840 175.328 0.027 0.000 1.203 227 H CA -0.787 55.279 56.048 0.029 0.000 1.169 227 H CB 1.284 31.080 29.762 0.057 0.000 1.851 227 H HN 0.404 nan 8.280 nan 0.000 0.546 228 E N 1.456 121.698 120.200 0.069 0.000 2.190 228 E HA 0.313 4.670 4.350 0.011 0.000 0.191 228 E C 0.060 176.696 176.600 0.061 0.000 0.978 228 E CA 0.644 57.053 56.400 0.015 0.000 0.839 228 E CB 0.590 30.309 29.700 0.032 0.000 0.787 228 E HN 0.504 nan 8.360 nan 0.000 0.473 229 I N -0.150 120.505 120.570 0.140 0.000 2.619 229 I HA 0.297 4.474 4.170 0.011 0.000 0.292 229 I C -1.313 174.960 176.117 0.261 0.000 1.100 229 I CA -1.063 60.293 61.300 0.094 0.000 1.043 229 I CB 2.188 40.038 38.000 -0.250 0.000 1.239 229 I HN -0.184 nan 8.210 nan 0.000 0.420 230 F N 5.628 125.635 119.950 0.095 0.000 2.460 230 F HA 0.551 5.085 4.527 0.012 0.000 0.341 230 F C -0.969 174.835 175.800 0.007 0.000 1.130 230 F CA -0.396 57.606 58.000 0.002 0.000 0.962 230 F CB 1.022 40.026 39.000 0.007 0.000 1.171 230 F HN 0.349 nan 8.300 nan 0.000 0.436 231 D N 5.167 125.217 120.400 -0.584 0.000 2.336 231 D HA 0.154 4.801 4.640 0.011 0.000 0.248 231 D C 0.325 176.326 176.300 -0.499 0.000 1.326 231 D CA -0.098 53.676 54.000 -0.376 0.000 0.973 231 D CB 1.015 41.776 40.800 -0.067 0.000 1.255 231 D HN 0.750 nan 8.370 nan 0.000 0.558 232 E N 1.070 120.917 120.200 -0.588 0.000 2.338 232 E HA -0.094 4.263 4.350 0.011 0.000 0.197 232 E C 0.197 176.640 176.600 -0.262 0.000 1.007 232 E CA 0.687 56.829 56.400 -0.430 0.000 0.849 232 E CB 0.450 29.971 29.700 -0.299 0.000 0.774 232 E HN 0.390 nan 8.360 nan 0.000 0.506 233 D N 0.160 120.419 120.400 -0.235 0.000 2.342 233 D HA -0.005 4.642 4.640 0.011 0.000 0.221 233 D C 1.488 177.638 176.300 -0.250 0.000 1.101 233 D CA -0.034 53.795 54.000 -0.284 0.000 0.837 233 D CB 0.365 40.947 40.800 -0.363 0.000 0.938 233 D HN 0.098 nan 8.370 nan 0.000 0.508 234 L N 0.806 121.943 121.223 -0.144 0.000 2.012 234 L HA -0.189 4.157 4.340 0.011 0.000 0.210 234 L C 2.079 178.920 176.870 -0.049 0.000 1.073 234 L CA 1.761 56.579 54.840 -0.037 0.000 0.748 234 L CB -0.700 41.370 42.059 0.017 0.000 0.891 234 L HN -0.065 nan 8.230 nan 0.000 0.431 235 T N -0.168 114.334 114.554 -0.087 0.000 2.708 235 T HA -0.129 4.228 4.350 0.011 0.000 0.266 235 T C 1.965 176.604 174.700 -0.102 0.000 1.037 235 T CA 1.528 63.584 62.100 -0.073 0.000 1.146 235 T CB -0.234 68.584 68.868 -0.083 0.000 0.865 235 T HN 0.162 nan 8.240 nan 0.000 0.435 236 I N 1.433 121.886 120.570 -0.194 0.000 2.286 236 I HA -0.117 4.059 4.170 0.011 0.000 0.248 236 I C 2.296 178.263 176.117 -0.251 0.000 1.115 236 I CA 1.432 62.585 61.300 -0.246 0.000 1.392 236 I CB -0.845 36.925 38.000 -0.383 0.000 1.065 236 I HN 0.312 nan 8.210 nan 0.000 0.418 237 K N 0.483 120.682 120.400 -0.334 0.000 2.063 237 K HA -0.151 4.176 4.320 0.011 0.000 0.208 237 K C 2.153 178.830 176.600 0.130 0.000 1.048 237 K CA 1.524 57.747 56.287 -0.107 0.000 0.928 237 K CB -0.509 31.986 32.500 -0.008 0.000 0.713 237 K HN 0.427 nan 8.250 nan 0.000 0.442 238 G N 0.751 109.630 108.800 0.132 0.000 2.422 238 G HA2 -0.200 3.767 3.960 0.011 0.000 0.218 238 G HA3 -0.200 3.767 3.960 0.011 0.000 0.218 238 G C 1.557 176.554 174.900 0.162 0.000 1.146 238 G CA 0.660 45.877 45.100 0.196 0.000 0.769 238 G HN 0.093 nan 8.290 nan 0.000 0.547 239 V N -0.029 119.929 119.914 0.074 0.000 2.295 239 V HA -0.233 3.894 4.120 0.011 0.000 0.246 239 V C 2.270 178.421 176.094 0.094 0.000 1.049 239 V CA 1.913 64.237 62.300 0.041 0.000 1.024 239 V CB -0.769 31.053 31.823 -0.002 0.000 0.648 239 V HN 0.508 nan 8.190 nan 0.000 0.447 240 Y N 0.482 120.814 120.300 0.054 0.000 2.097 240 Y HA -0.284 4.272 4.550 0.010 0.000 0.282 240 Y C 2.799 178.698 175.900 -0.000 0.000 1.152 240 Y CA 2.239 60.395 58.100 0.094 0.000 1.136 240 Y CB -0.378 38.139 38.460 0.095 0.000 0.975 240 Y HN 0.327 nan 8.280 nan 0.000 0.498 241 H N -1.189 117.978 119.070 0.162 0.000 2.353 241 H HA -0.181 4.382 4.556 0.012 0.000 0.300 241 H C 2.153 177.438 175.328 -0.071 0.000 1.090 241 H CA 1.742 57.807 56.048 0.028 0.000 1.327 241 H CB -1.007 28.841 29.762 0.142 0.000 1.383 241 H HN 0.501 nan 8.280 nan 0.000 0.508 242 F N 0.960 120.897 119.950 -0.022 0.000 2.134 242 F HA -0.224 4.309 4.527 0.011 0.000 0.299 242 F C 2.366 178.004 175.800 -0.270 0.000 1.097 242 F CA 1.304 59.247 58.000 -0.096 0.000 1.264 242 F CB -0.462 38.499 39.000 -0.065 0.000 1.001 242 F HN 0.074 nan 8.300 nan 0.000 0.479 243 C N -0.830 118.314 119.300 -0.260 0.000 2.507 243 C HA 0.058 4.525 4.460 0.011 0.000 0.280 243 C C 1.783 176.116 174.990 -1.095 0.000 1.345 243 C CA 0.405 58.951 59.018 -0.786 0.000 1.736 243 C CB -1.171 25.790 27.740 -1.297 0.000 2.060 243 C HN 0.463 nan 8.230 nan 0.000 0.498 244 F N 0.406 120.051 119.950 -0.508 0.000 2.781 244 F HA 0.433 4.965 4.527 0.008 0.000 0.322 244 F C 1.359 176.800 175.800 -0.598 0.000 1.108 244 F CA 0.175 57.755 58.000 -0.700 0.000 1.179 244 F CB -0.870 37.379 39.000 -1.252 0.000 1.072 244 F HN 0.287 nan 8.300 nan 0.000 0.545 245 G N 0.000 108.612 108.800 -0.313 0.000 5.446 245 G HA2 0.000 3.967 3.960 0.011 0.000 0.244 245 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 245 G CA 0.000 45.044 45.100 -0.094 0.000 0.502 245 G HN 0.000 nan 8.290 nan 0.000 0.925