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 1szo_1_B DATA FIRST_RESID 4 DATA SEQUENCE LATPFQEYSQ KYENIRLERD GGVLLVTVHT EGKSLVWTST AHDELAYCFH DATA SEQUENCE DIACDRENKV VILTGTGPSF CNEIDFTSFN LGTPHDWDEI IFEGQRLLNN DATA SEQUENCE LLSIEVPVIA AVNGPVTNAP EIPVMSDIVL AAESATFQDG PHFPSGIVPG DATA SEQUENCE DGAHVVWPHV LGSNRGRYFL LTGQELDART ALDYGAVNEV LSEQELLPRA DATA SEQUENCE WELARGIAEK PLLARRYARK VLTRQLRRVM EADLSLGLAH EALAAIDL 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.924 176.870 0.090 0.000 1.165 4 L CA 0.000 54.882 54.840 0.069 0.000 0.813 4 L CB 0.000 42.097 42.059 0.063 0.000 0.961 5 A N 1.122 123.999 122.820 0.096 0.000 2.462 5 A HA 0.430 4.752 4.320 0.004 0.000 0.243 5 A C 0.324 177.998 177.584 0.150 0.000 1.076 5 A CA 0.519 52.629 52.037 0.121 0.000 0.773 5 A CB -0.033 19.032 19.000 0.108 0.000 1.010 5 A HN 0.165 nan 8.150 nan 0.000 0.493 6 T N 5.575 120.241 114.554 0.186 0.000 2.817 6 T HA 0.358 4.711 4.350 0.004 0.000 0.295 6 T C -2.061 172.846 174.700 0.345 0.000 0.958 6 T CA -0.202 62.040 62.100 0.237 0.000 1.157 6 T CB 0.102 69.127 68.868 0.262 0.000 0.898 6 T HN 0.599 nan 8.240 nan 0.000 0.536 7 P HA 0.186 nan 4.420 nan 0.000 0.276 7 P C 0.737 178.107 177.300 0.116 0.000 1.244 7 P CA -0.794 62.440 63.100 0.223 0.000 0.801 7 P CB 0.695 32.469 31.700 0.124 0.000 1.006 8 F N 1.049 120.900 119.950 -0.165 0.000 2.154 8 F HA -0.228 4.301 4.527 0.004 0.000 0.301 8 F C 2.351 177.870 175.800 -0.470 0.000 1.087 8 F CA 1.795 59.399 58.000 -0.660 0.000 1.274 8 F CB -0.374 38.429 39.000 -0.328 0.000 1.009 8 F HN 0.272 nan 8.300 nan 0.000 0.485 9 Q N 0.684 120.385 119.800 -0.166 0.000 2.181 9 Q HA -0.224 4.118 4.340 0.004 0.000 0.205 9 Q C 1.968 177.819 176.000 -0.247 0.000 0.980 9 Q CA 2.143 57.834 55.803 -0.188 0.000 0.862 9 Q CB -0.178 28.541 28.738 -0.032 0.000 0.905 9 Q HN 0.642 nan 8.270 nan 0.000 0.429 10 E N -0.790 119.301 120.200 -0.181 0.000 2.060 10 E HA -0.148 4.204 4.350 0.004 0.000 0.189 10 E C 1.831 178.346 176.600 -0.141 0.000 0.974 10 E CA 1.108 57.440 56.400 -0.114 0.000 0.808 10 E CB -0.252 29.444 29.700 -0.007 0.000 0.768 10 E HN 0.544 nan 8.360 nan 0.000 0.453 11 Y N 0.529 120.744 120.300 -0.141 0.000 2.519 11 Y HA 0.094 4.647 4.550 0.004 0.000 0.287 11 Y C 2.191 177.971 175.900 -0.201 0.000 1.128 11 Y CA 0.633 58.653 58.100 -0.133 0.000 1.282 11 Y CB -0.615 37.884 38.460 0.065 0.000 1.027 11 Y HN -0.071 nan 8.280 nan 0.000 0.551 12 S N -0.582 114.713 115.700 -0.675 0.000 2.442 12 S HA -0.160 4.312 4.470 0.004 0.000 0.236 12 S C 1.351 175.798 174.600 -0.255 0.000 1.007 12 S CA 1.090 58.896 58.200 -0.657 0.000 0.965 12 S CB -0.310 62.059 63.200 -1.384 0.000 0.773 12 S HN 0.556 nan 8.310 nan 0.000 0.504 13 Q N -0.117 119.543 119.800 -0.234 0.000 2.159 13 Q HA 0.367 4.709 4.340 0.004 0.000 0.217 13 Q C 1.039 176.936 176.000 -0.172 0.000 0.818 13 Q CA 0.044 55.757 55.803 -0.151 0.000 1.008 13 Q CB 0.510 29.162 28.738 -0.144 0.000 1.148 13 Q HN 0.607 nan 8.270 nan 0.000 0.491 14 K N -0.446 119.781 120.400 -0.289 0.000 2.323 14 K HA 0.067 4.389 4.320 0.004 0.000 0.197 14 K C -0.461 175.815 176.600 -0.539 0.000 1.043 14 K CA 0.508 56.485 56.287 -0.516 0.000 0.997 14 K CB 0.603 32.584 32.500 -0.865 0.000 0.807 14 K HN -0.028 nan 8.250 nan 0.000 0.497 15 Y N 1.190 121.484 120.300 -0.011 0.000 2.328 15 Y HA 0.106 4.658 4.550 0.004 0.000 0.333 15 Y C 0.780 176.662 175.900 -0.031 0.000 0.958 15 Y CA -1.134 56.949 58.100 -0.030 0.000 1.167 15 Y CB 1.397 39.849 38.460 -0.014 0.000 1.151 15 Y HN 0.096 nan 8.280 nan 0.000 0.470 16 E N 0.247 120.478 120.200 0.051 0.000 2.268 16 E HA -0.177 4.176 4.350 0.004 0.000 0.195 16 E C -0.100 176.409 176.600 -0.152 0.000 0.995 16 E CA 1.572 57.965 56.400 -0.012 0.000 0.836 16 E CB -0.111 29.558 29.700 -0.051 0.000 0.763 16 E HN 0.723 nan 8.360 nan 0.000 0.491 17 N N 0.232 118.820 118.700 -0.187 0.000 2.203 17 N HA 0.271 5.014 4.740 0.004 0.000 0.207 17 N C -0.800 174.561 175.510 -0.248 0.000 1.130 17 N CA -0.074 52.725 53.050 -0.420 0.000 0.861 17 N CB 0.838 39.159 38.487 -0.276 0.000 1.005 17 N HN 0.120 nan 8.380 nan 0.000 0.507 18 I N 0.646 121.229 120.570 0.022 0.000 2.503 18 I HA 0.249 4.421 4.170 0.004 0.000 0.282 18 I C -0.476 175.808 176.117 0.278 0.000 1.059 18 I CA -0.798 60.596 61.300 0.157 0.000 1.081 18 I CB 1.655 39.687 38.000 0.054 0.000 1.210 18 I HN -0.039 nan 8.210 nan 0.000 0.450 19 R N 6.719 127.404 120.500 0.308 0.000 2.390 19 R HA 0.688 5.031 4.340 0.004 0.000 0.291 19 R C -1.471 174.949 176.300 0.200 0.000 1.070 19 R CA -0.273 55.944 56.100 0.196 0.000 1.014 19 R CB 0.875 31.212 30.300 0.062 0.000 1.007 19 R HN 0.635 nan 8.270 nan 0.000 0.466 20 L N 4.197 125.541 121.223 0.202 0.000 2.404 20 L HA 0.428 4.771 4.340 0.004 0.000 0.272 20 L C -0.936 176.159 176.870 0.374 0.000 0.980 20 L CA -0.447 54.570 54.840 0.294 0.000 0.836 20 L CB 2.105 44.352 42.059 0.313 0.000 1.238 20 L HN 0.683 nan 8.230 nan 0.000 0.408 21 E N 3.152 123.573 120.200 0.368 0.000 2.272 21 E HA 0.608 4.960 4.350 0.004 0.000 0.269 21 E C -1.161 175.569 176.600 0.218 0.000 0.877 21 E CA -0.951 55.647 56.400 0.331 0.000 0.755 21 E CB 3.352 33.193 29.700 0.235 0.000 1.192 21 E HN 0.343 nan 8.360 nan 0.000 0.422 22 R N 2.028 122.560 120.500 0.053 0.000 2.575 22 R HA 0.353 4.696 4.340 0.004 0.000 0.293 22 R C -1.888 174.396 176.300 -0.027 0.000 0.983 22 R CA -0.556 55.466 56.100 -0.130 0.000 0.887 22 R CB 1.314 31.223 30.300 -0.652 0.000 1.184 22 R HN 0.489 nan 8.270 nan 0.000 0.445 23 D N 2.328 122.784 120.400 0.094 0.000 2.788 23 D HA 0.301 4.944 4.640 0.004 0.000 0.247 23 D C 0.180 176.551 176.300 0.119 0.000 1.236 23 D CA 0.549 54.625 54.000 0.127 0.000 0.898 23 D CB 1.663 42.587 40.800 0.207 0.000 1.401 23 D HN 0.739 nan 8.370 nan 0.000 0.549 24 G N 2.573 111.402 108.800 0.049 0.000 2.341 24 G HA2 0.008 3.970 3.960 0.004 0.000 0.292 24 G HA3 0.008 3.970 3.960 0.004 0.000 0.292 24 G C 1.144 176.044 174.900 0.001 0.000 1.021 24 G CA 0.973 46.093 45.100 0.033 0.000 0.905 24 G HN 1.700 nan 8.290 nan 0.000 0.508 25 G N -3.130 105.646 108.800 -0.040 0.000 2.205 25 G HA2 -0.110 3.852 3.960 0.004 0.000 0.261 25 G HA3 -0.110 3.852 3.960 0.004 0.000 0.261 25 G C 0.510 175.360 174.900 -0.085 0.000 0.980 25 G CA 0.546 45.605 45.100 -0.068 0.000 0.632 25 G HN 1.680 nan 8.290 nan 0.000 0.533 26 V N 1.788 121.652 119.914 -0.084 0.000 2.405 26 V HA 0.534 4.656 4.120 0.004 0.000 0.264 26 V C 0.529 176.529 176.094 -0.156 0.000 1.048 26 V CA -0.362 61.824 62.300 -0.191 0.000 0.966 26 V CB 1.320 32.916 31.823 -0.379 0.000 1.015 26 V HN 0.427 nan 8.190 nan 0.000 0.477 27 L N 6.911 128.057 121.223 -0.128 0.000 2.265 27 L HA 0.543 4.886 4.340 0.004 0.000 0.288 27 L C -0.561 176.299 176.870 -0.016 0.000 1.058 27 L CA -0.129 54.692 54.840 -0.032 0.000 0.809 27 L CB 1.260 43.346 42.059 0.045 0.000 1.179 27 L HN 0.612 nan 8.230 nan 0.000 0.429 28 L N 6.665 127.937 121.223 0.082 0.000 2.272 28 L HA 0.560 4.902 4.340 0.004 0.000 0.289 28 L C -0.996 175.985 176.870 0.184 0.000 1.032 28 L CA -0.116 54.799 54.840 0.125 0.000 0.810 28 L CB 1.479 43.694 42.059 0.260 0.000 1.205 28 L HN 0.397 nan 8.230 nan 0.000 0.422 29 V N 4.379 124.396 119.914 0.172 0.000 2.328 29 V HA 0.481 4.604 4.120 0.004 0.000 0.278 29 V C -0.012 176.185 176.094 0.171 0.000 1.021 29 V CA -0.379 62.037 62.300 0.194 0.000 0.838 29 V CB 1.279 33.231 31.823 0.215 0.000 0.999 29 V HN 0.835 nan 8.190 nan 0.000 0.447 30 T N 4.631 119.282 114.554 0.161 0.000 2.791 30 T HA 0.450 4.802 4.350 0.004 0.000 0.288 30 T C -0.132 174.658 174.700 0.150 0.000 0.999 30 T CA -0.409 61.769 62.100 0.130 0.000 0.952 30 T CB 1.418 70.353 68.868 0.111 0.000 0.938 30 T HN 0.625 nan 8.240 nan 0.000 0.444 31 V N 2.787 122.728 119.914 0.045 0.000 2.607 31 V HA 0.781 4.904 4.120 0.004 0.000 0.289 31 V C -0.252 175.882 176.094 0.067 0.000 1.053 31 V CA -0.472 61.834 62.300 0.010 0.000 0.996 31 V CB 0.753 32.507 31.823 -0.116 0.000 0.995 31 V HN 1.069 nan 8.190 nan 0.000 0.476 32 H N 0.940 119.983 119.070 -0.044 0.000 3.024 32 H HA 0.455 5.014 4.556 0.004 0.000 0.324 32 H C -1.605 173.714 175.328 -0.015 0.000 1.347 32 H CA -0.503 55.528 56.048 -0.028 0.000 1.182 32 H CB 1.570 31.325 29.762 -0.011 0.000 1.889 32 H HN 0.575 nan 8.280 nan 0.000 0.528 33 T N 2.417 116.946 114.554 -0.041 0.000 2.864 33 T HA 0.227 4.579 4.350 0.004 0.000 0.310 33 T C -0.211 174.539 174.700 0.082 0.000 1.040 33 T CA -0.484 61.572 62.100 -0.075 0.000 0.977 33 T CB 0.310 69.153 68.868 -0.042 0.000 0.976 33 T HN 0.690 nan 8.240 nan 0.000 0.459 34 E N 1.921 122.203 120.200 0.137 0.000 2.297 34 E HA -0.252 4.100 4.350 0.004 0.000 0.228 34 E C 1.177 177.885 176.600 0.181 0.000 1.213 34 E CA 0.639 57.137 56.400 0.163 0.000 0.712 34 E CB -1.562 28.176 29.700 0.064 0.000 1.202 34 E HN 1.188 nan 8.360 nan 0.000 0.376 35 G N -0.461 108.522 108.800 0.305 0.000 2.196 35 G HA2 -0.411 3.552 3.960 0.004 0.000 0.268 35 G HA3 -0.411 3.552 3.960 0.004 0.000 0.268 35 G C 0.352 175.296 174.900 0.072 0.000 0.975 35 G CA 1.246 46.382 45.100 0.061 0.000 0.648 35 G HN 0.349 nan 8.290 nan 0.000 0.538 36 K N 0.140 120.603 120.400 0.106 0.000 2.288 36 K HA 0.606 4.929 4.320 0.004 0.000 0.234 36 K C 0.534 177.182 176.600 0.079 0.000 1.037 36 K CA -0.477 55.852 56.287 0.070 0.000 0.914 36 K CB 0.929 33.461 32.500 0.053 0.000 1.197 36 K HN 0.098 nan 8.250 nan 0.000 0.471 37 S N 1.233 116.966 115.700 0.054 0.000 2.558 37 S HA -0.032 4.440 4.470 0.004 0.000 0.288 37 S C -0.033 174.590 174.600 0.037 0.000 1.318 37 S CA -0.423 57.802 58.200 0.041 0.000 1.056 37 S CB 0.109 63.333 63.200 0.040 0.000 0.853 37 S HN 0.346 nan 8.310 nan 0.000 0.505 38 L N 4.712 125.944 121.223 0.015 0.000 2.540 38 L HA 0.150 4.492 4.340 0.004 0.000 0.276 38 L C -0.631 176.283 176.870 0.074 0.000 1.212 38 L CA 0.540 55.393 54.840 0.023 0.000 0.893 38 L CB 0.195 42.259 42.059 0.008 0.000 1.138 38 L HN 0.413 nan 8.230 nan 0.000 0.491 39 V N 6.494 126.445 119.914 0.063 0.000 2.350 39 V HA 0.136 4.259 4.120 0.004 0.000 0.276 39 V C -0.136 176.040 176.094 0.137 0.000 1.028 39 V CA -0.732 61.623 62.300 0.092 0.000 0.860 39 V CB 1.069 32.915 31.823 0.039 0.000 0.990 39 V HN 0.799 nan 8.190 nan 0.000 0.453 40 W N 6.065 127.363 121.300 -0.003 0.000 2.308 40 W HA 0.370 5.032 4.660 0.004 0.000 0.324 40 W C 0.171 176.714 176.519 0.041 0.000 1.387 40 W CA 0.266 57.631 57.345 0.033 0.000 1.250 40 W CB 1.123 30.612 29.460 0.049 0.000 1.257 40 W HN 0.756 nan 8.180 nan 0.000 0.554 41 T N 0.758 115.022 114.554 -0.483 0.000 2.812 41 T HA 0.135 4.488 4.350 0.004 0.000 0.294 41 T C 0.681 174.791 174.700 -0.984 0.000 1.159 41 T CA -0.362 61.370 62.100 -0.612 0.000 1.008 41 T CB 1.528 70.127 68.868 -0.447 0.000 1.289 41 T HN 0.304 nan 8.240 nan 0.000 0.514 42 S N 0.049 114.884 115.700 -1.442 0.000 2.374 42 S HA -0.149 4.323 4.470 0.004 0.000 0.227 42 S C 1.926 176.230 174.600 -0.492 0.000 1.037 42 S CA 2.539 60.097 58.200 -1.070 0.000 1.024 42 S CB -1.306 61.325 63.200 -0.948 0.000 0.861 42 S HN 0.807 nan 8.310 nan 0.000 0.456 43 T N 1.950 116.248 114.554 -0.427 0.000 2.684 43 T HA -0.029 4.324 4.350 0.004 0.000 0.267 43 T C 2.071 176.612 174.700 -0.265 0.000 1.036 43 T CA 1.455 63.395 62.100 -0.267 0.000 1.148 43 T CB -0.766 67.966 68.868 -0.227 0.000 0.863 43 T HN 0.557 nan 8.240 nan 0.000 0.436 44 A N 1.461 124.045 122.820 -0.393 0.000 1.902 44 A HA -0.192 4.130 4.320 0.004 0.000 0.217 44 A C 2.160 179.466 177.584 -0.463 0.000 1.181 44 A CA 1.811 53.595 52.037 -0.421 0.000 0.623 44 A CB -0.936 17.765 19.000 -0.499 0.000 0.818 44 A HN 0.672 nan 8.150 nan 0.000 0.443 45 H N 0.304 118.929 119.070 -0.741 0.000 2.290 45 H HA -0.149 4.409 4.556 0.004 0.000 0.298 45 H C 1.255 176.504 175.328 -0.132 0.000 1.087 45 H CA 2.095 57.886 56.048 -0.427 0.000 1.291 45 H CB -0.209 29.396 29.762 -0.263 0.000 1.369 45 H HN 0.388 nan 8.280 nan 0.000 0.492 46 D N 0.480 120.945 120.400 0.107 0.000 2.149 46 D HA -0.087 4.555 4.640 0.004 0.000 0.201 46 D C 2.295 178.676 176.300 0.135 0.000 0.972 46 D CA 0.721 54.829 54.000 0.179 0.000 0.835 46 D CB -0.243 40.694 40.800 0.228 0.000 0.966 46 D HN 0.569 nan 8.370 nan 0.000 0.476 47 E N 0.262 120.456 120.200 -0.009 0.000 2.085 47 E HA -0.130 4.223 4.350 0.004 0.000 0.194 47 E C 2.287 178.661 176.600 -0.376 0.000 0.994 47 E CA 0.462 56.813 56.400 -0.082 0.000 0.801 47 E CB -0.107 29.547 29.700 -0.077 0.000 0.743 47 E HN 0.267 nan 8.360 nan 0.000 0.453 48 L N 0.528 121.516 121.223 -0.393 0.000 2.083 48 L HA -0.207 4.135 4.340 0.004 0.000 0.209 48 L C 2.560 179.005 176.870 -0.707 0.000 1.083 48 L CA 1.029 55.459 54.840 -0.684 0.000 0.752 48 L CB -0.406 41.345 42.059 -0.514 0.000 0.899 48 L HN 0.138 nan 8.230 nan 0.000 0.433 49 A N -0.706 121.915 122.820 -0.332 0.000 1.877 49 A HA -0.253 4.070 4.320 0.004 0.000 0.216 49 A C 2.041 179.501 177.584 -0.207 0.000 1.186 49 A CA 1.612 53.526 52.037 -0.205 0.000 0.620 49 A CB -0.923 17.956 19.000 -0.203 0.000 0.822 49 A HN 0.372 nan 8.150 nan 0.000 0.443 50 Y N -1.125 119.088 120.300 -0.146 0.000 2.200 50 Y HA -0.241 4.312 4.550 0.004 0.000 0.290 50 Y C 2.958 178.788 175.900 -0.117 0.000 1.137 50 Y CA 1.265 59.335 58.100 -0.049 0.000 1.163 50 Y CB -0.784 37.732 38.460 0.093 0.000 0.988 50 Y HN 0.488 nan 8.280 nan 0.000 0.518 51 C N -0.355 118.705 119.300 -0.400 0.000 2.446 51 C HA -0.192 4.271 4.460 0.004 0.000 0.277 51 C C 2.623 177.528 174.990 -0.141 0.000 1.275 51 C CA 0.704 59.404 59.018 -0.531 0.000 1.727 51 C CB -1.590 25.571 27.740 -0.965 0.000 2.010 51 C HN 0.491 nan 8.230 nan 0.000 0.486 52 F N 0.544 120.423 119.950 -0.119 0.000 2.216 52 F HA -0.057 4.473 4.527 0.004 0.000 0.300 52 F C 2.500 178.259 175.800 -0.069 0.000 1.085 52 F CA 1.679 59.634 58.000 -0.075 0.000 1.326 52 F CB -1.515 37.447 39.000 -0.063 0.000 1.027 52 F HN 0.488 nan 8.300 nan 0.000 0.497 53 H N 0.505 119.603 119.070 0.046 0.000 2.321 53 H HA -0.139 4.419 4.556 0.004 0.000 0.300 53 H C 1.529 176.825 175.328 -0.053 0.000 1.087 53 H CA 1.983 58.025 56.048 -0.011 0.000 1.319 53 H CB -0.215 29.524 29.762 -0.038 0.000 1.379 53 H HN 0.105 nan 8.280 nan 0.000 0.501 54 D N 0.636 121.054 120.400 0.030 0.000 2.123 54 D HA -0.122 4.521 4.640 0.004 0.000 0.196 54 D C 2.583 178.635 176.300 -0.413 0.000 0.992 54 D CA 1.013 54.843 54.000 -0.285 0.000 0.833 54 D CB -0.272 40.158 40.800 -0.617 0.000 0.954 54 D HN 0.454 nan 8.370 nan 0.000 0.455 55 I N 1.038 121.472 120.570 -0.227 0.000 2.226 55 I HA -0.256 3.916 4.170 0.004 0.000 0.245 55 I C 2.450 178.558 176.117 -0.016 0.000 1.100 55 I CA 1.049 62.341 61.300 -0.014 0.000 1.374 55 I CB -0.184 37.892 38.000 0.127 0.000 1.057 55 I HN -0.074 nan 8.210 nan 0.000 0.413 56 A N -0.461 122.316 122.820 -0.072 0.000 1.972 56 A HA -0.219 4.104 4.320 0.004 0.000 0.219 56 A C 2.262 179.781 177.584 -0.109 0.000 1.169 56 A CA 1.670 53.649 52.037 -0.097 0.000 0.635 56 A CB -1.039 17.876 19.000 -0.141 0.000 0.810 56 A HN 0.569 nan 8.150 nan 0.000 0.446 57 C N -0.165 119.038 119.300 -0.163 0.000 2.618 57 C HA 0.121 4.584 4.460 0.004 0.000 0.264 57 C C 0.755 175.745 174.990 -0.001 0.000 1.334 57 C CA -0.014 58.936 59.018 -0.114 0.000 1.731 57 C CB -1.128 26.508 27.740 -0.173 0.000 1.852 57 C HN 0.590 nan 8.230 nan 0.000 0.566 58 D N 0.408 120.836 120.400 0.046 0.000 2.443 58 D HA 0.161 4.804 4.640 0.004 0.000 0.221 58 D C 1.204 177.561 176.300 0.094 0.000 1.097 58 D CA -0.205 53.879 54.000 0.140 0.000 0.865 58 D CB 0.396 41.392 40.800 0.327 0.000 1.034 58 D HN 0.247 nan 8.370 nan 0.000 0.511 59 R N 2.271 122.810 120.500 0.063 0.000 2.285 59 R HA -0.043 4.300 4.340 0.004 0.000 0.213 59 R C 0.741 177.056 176.300 0.024 0.000 1.068 59 R CA 0.535 56.654 56.100 0.031 0.000 1.004 59 R CB 0.331 30.643 30.300 0.020 0.000 0.873 59 R HN 0.471 nan 8.270 nan 0.000 0.467 60 E N 0.680 120.905 120.200 0.042 0.000 2.482 60 E HA 0.004 4.357 4.350 0.004 0.000 0.196 60 E C -0.110 176.482 176.600 -0.013 0.000 1.047 60 E CA 0.245 56.650 56.400 0.010 0.000 0.869 60 E CB -0.049 29.657 29.700 0.009 0.000 0.836 60 E HN 0.234 nan 8.360 nan 0.000 0.520 61 N N 1.635 120.346 118.700 0.018 0.000 2.420 61 N HA 0.033 4.775 4.740 0.004 0.000 0.262 61 N C 0.861 176.359 175.510 -0.021 0.000 1.144 61 N CA 0.204 53.254 53.050 0.001 0.000 0.952 61 N CB 1.125 39.646 38.487 0.057 0.000 1.081 61 N HN 0.058 nan 8.380 nan 0.000 0.480 62 K N 0.546 120.919 120.400 -0.045 0.000 2.242 62 K HA 0.143 4.466 4.320 0.004 0.000 0.200 62 K C 0.317 176.881 176.600 -0.060 0.000 1.050 62 K CA 0.431 56.688 56.287 -0.051 0.000 0.981 62 K CB 0.723 33.190 32.500 -0.055 0.000 0.795 62 K HN 0.286 nan 8.250 nan 0.000 0.477 63 V N 0.583 120.452 119.914 -0.074 0.000 3.077 63 V HA 0.302 4.425 4.120 0.004 0.000 0.299 63 V C -1.947 174.089 176.094 -0.097 0.000 1.276 63 V CA -0.879 61.367 62.300 -0.089 0.000 0.993 63 V CB 2.317 34.073 31.823 -0.111 0.000 1.076 63 V HN -0.226 nan 8.190 nan 0.000 0.434 64 V N 6.539 126.404 119.914 -0.082 0.000 2.555 64 V HA 0.610 4.732 4.120 0.004 0.000 0.302 64 V C -0.316 175.732 176.094 -0.077 0.000 1.038 64 V CA -0.464 61.804 62.300 -0.054 0.000 0.887 64 V CB 1.740 33.561 31.823 -0.003 0.000 0.991 64 V HN 0.706 nan 8.190 nan 0.000 0.434 65 I N 5.251 125.772 120.570 -0.081 0.000 2.362 65 I HA 0.423 4.595 4.170 0.004 0.000 0.289 65 I C -0.851 175.301 176.117 0.058 0.000 0.994 65 I CA -0.636 60.627 61.300 -0.061 0.000 1.158 65 I CB 1.766 39.660 38.000 -0.178 0.000 1.315 65 I HN 0.391 nan 8.210 nan 0.000 0.451 66 L N 6.884 128.176 121.223 0.116 0.000 2.296 66 L HA 0.699 5.041 4.340 0.004 0.000 0.286 66 L C -0.273 176.776 176.870 0.299 0.000 1.023 66 L CA 0.568 55.540 54.840 0.221 0.000 0.812 66 L CB 1.517 43.735 42.059 0.266 0.000 1.223 66 L HN 0.665 nan 8.230 nan 0.000 0.421 67 T N 2.395 117.123 114.554 0.291 0.000 2.787 67 T HA 0.826 5.179 4.350 0.004 0.000 0.297 67 T C -0.346 174.408 174.700 0.090 0.000 1.221 67 T CA -0.009 62.283 62.100 0.321 0.000 1.006 67 T CB 1.286 70.290 68.868 0.227 0.000 1.328 67 T HN 0.831 nan 8.240 nan 0.000 0.509 68 G N -0.093 108.725 108.800 0.030 0.000 2.938 68 G HA2 0.669 4.632 3.960 0.004 0.000 0.258 68 G HA3 0.669 4.632 3.960 0.004 0.000 0.258 68 G C -0.839 174.066 174.900 0.007 0.000 1.356 68 G CA -0.350 44.645 45.100 -0.175 0.000 1.052 68 G HN 0.792 nan 8.290 nan 0.000 0.550 69 T N -2.207 112.351 114.554 0.006 0.000 2.883 69 T HA 0.630 4.982 4.350 0.004 0.000 0.301 69 T C 0.344 175.069 174.700 0.042 0.000 1.158 69 T CA 1.401 63.525 62.100 0.040 0.000 1.007 69 T CB 0.919 69.810 68.868 0.039 0.000 1.186 69 T HN 2.374 nan 8.240 nan 0.000 0.499 70 G N 4.001 112.827 108.800 0.044 0.000 2.593 70 G HA2 -0.143 3.819 3.960 0.004 0.000 0.237 70 G HA3 -0.143 3.819 3.960 0.004 0.000 0.237 70 G C -2.095 172.833 174.900 0.047 0.000 1.312 70 G CA -0.039 45.085 45.100 0.041 0.000 0.896 70 G HN 0.679 nan 8.290 nan 0.000 0.574 71 P HA 0.209 nan 4.420 nan 0.000 0.225 71 P C 0.640 177.969 177.300 0.049 0.000 1.156 71 P CA 1.355 64.480 63.100 0.042 0.000 0.787 71 P CB 0.224 31.943 31.700 0.033 0.000 0.802 72 S N -1.365 114.370 115.700 0.058 0.000 2.566 72 S HA 0.371 4.843 4.470 0.004 0.000 0.298 72 S C 0.087 174.757 174.600 0.117 0.000 1.083 72 S CA -0.535 57.711 58.200 0.077 0.000 0.978 72 S CB 1.209 64.447 63.200 0.064 0.000 1.073 72 S HN -0.068 nan 8.310 nan 0.000 0.491 73 F N 1.404 121.357 119.950 0.004 0.000 2.074 73 F HA 0.213 4.742 4.527 0.004 0.000 0.293 73 F C 0.924 176.757 175.800 0.055 0.000 1.116 73 F CA 0.735 58.753 58.000 0.030 0.000 1.212 73 F CB 0.260 39.261 39.000 0.002 0.000 0.998 73 F HN 0.579 nan 8.300 nan 0.000 0.471 74 C N 1.614 121.079 119.300 0.274 0.000 3.080 74 C HA 0.342 4.804 4.460 0.004 0.000 0.388 74 C C -0.380 174.682 174.990 0.119 0.000 1.079 74 C CA -0.750 58.366 59.018 0.164 0.000 1.289 74 C CB -0.623 27.237 27.740 0.200 0.000 1.702 74 C HN 0.509 nan 8.230 nan 0.000 0.516 75 N N 2.930 121.680 118.700 0.084 0.000 2.299 75 N HA 0.281 5.024 4.740 0.004 0.000 0.246 75 N C -0.539 175.002 175.510 0.051 0.000 1.254 75 N CA 0.212 53.293 53.050 0.052 0.000 0.879 75 N CB 0.461 38.972 38.487 0.039 0.000 1.214 75 N HN 0.878 nan 8.380 nan 0.000 0.510 76 E N 0.200 120.443 120.200 0.071 0.000 2.356 76 E HA 0.423 4.775 4.350 0.004 0.000 0.275 76 E C -1.617 175.046 176.600 0.105 0.000 0.904 76 E CA -0.714 55.730 56.400 0.073 0.000 0.757 76 E CB 2.163 31.904 29.700 0.067 0.000 1.232 76 E HN 0.183 nan 8.360 nan 0.000 0.442 77 I N 2.172 122.791 120.570 0.080 0.000 2.647 77 I HA 0.332 4.504 4.170 0.004 0.000 0.295 77 I C -1.646 174.509 176.117 0.063 0.000 1.078 77 I CA -0.621 60.725 61.300 0.077 0.000 1.048 77 I CB 1.863 39.804 38.000 -0.098 0.000 1.239 77 I HN 0.443 nan 8.210 nan 0.000 0.421 78 D N 5.973 126.421 120.400 0.080 0.000 2.485 78 D HA 0.221 4.863 4.640 0.004 0.000 0.229 78 D C 0.472 176.882 176.300 0.183 0.000 1.101 78 D CA -0.138 53.919 54.000 0.096 0.000 0.906 78 D CB 0.346 41.163 40.800 0.030 0.000 1.019 78 D HN 0.438 nan 8.370 nan 0.000 0.516 79 F N 0.945 121.017 119.950 0.204 0.000 2.269 79 F HA -0.180 4.350 4.527 0.004 0.000 0.301 79 F C 2.660 178.591 175.800 0.218 0.000 1.082 79 F CA 1.530 59.675 58.000 0.242 0.000 1.360 79 F CB 0.024 39.089 39.000 0.108 0.000 1.041 79 F HN 0.403 nan 8.300 nan 0.000 0.512 80 T N -3.146 111.575 114.554 0.278 0.000 3.007 80 T HA -0.145 4.208 4.350 0.004 0.000 0.270 80 T C 1.949 176.684 174.700 0.058 0.000 1.107 80 T CA 1.015 63.201 62.100 0.144 0.000 1.118 80 T CB -0.700 68.217 68.868 0.080 0.000 0.889 80 T HN 0.301 nan 8.240 nan 0.000 0.506 81 S N 0.014 115.707 115.700 -0.012 0.000 2.515 81 S HA 0.211 4.683 4.470 0.004 0.000 0.231 81 S C 0.137 174.510 174.600 -0.378 0.000 0.987 81 S CA -0.533 57.522 58.200 -0.242 0.000 0.936 81 S CB -0.750 62.199 63.200 -0.417 0.000 0.766 81 S HN 0.492 nan 8.310 nan 0.000 0.528 82 F N 2.079 121.981 119.950 -0.080 0.000 2.425 82 F HA 0.516 5.045 4.527 0.004 0.000 0.331 82 F C 0.315 176.044 175.800 -0.118 0.000 1.085 82 F CA -1.321 56.600 58.000 -0.132 0.000 1.028 82 F CB 0.859 39.777 39.000 -0.137 0.000 1.177 82 F HN -0.052 nan 8.300 nan 0.000 0.487 83 N N 3.597 122.299 118.700 0.003 0.000 2.501 83 N HA 0.334 5.076 4.740 0.004 0.000 0.245 83 N C -0.237 175.150 175.510 -0.205 0.000 0.974 83 N CA -0.149 52.856 53.050 -0.074 0.000 0.941 83 N CB 1.393 39.819 38.487 -0.101 0.000 1.122 83 N HN 0.605 nan 8.380 nan 0.000 0.507 84 L N 0.328 121.484 121.223 -0.111 0.000 3.014 84 L HA 0.339 4.681 4.340 0.004 0.000 0.263 84 L C 1.655 178.683 176.870 0.263 0.000 1.207 84 L CA -0.066 54.716 54.840 -0.096 0.000 1.017 84 L CB 0.642 42.745 42.059 0.074 0.000 1.360 84 L HN 0.496 nan 8.230 nan 0.000 0.560 85 G N -0.024 108.859 108.800 0.137 0.000 2.719 85 G HA2 0.040 4.002 3.960 0.004 0.000 0.211 85 G HA3 0.040 4.002 3.960 0.004 0.000 0.211 85 G C 0.667 175.670 174.900 0.172 0.000 1.140 85 G CA 0.782 45.975 45.100 0.155 0.000 0.790 85 G HN 0.329 nan 8.290 nan 0.000 0.529 86 T N -3.430 111.227 114.554 0.171 0.000 2.901 86 T HA 0.573 4.925 4.350 0.004 0.000 0.293 86 T C -2.358 172.465 174.700 0.204 0.000 1.084 86 T CA -1.583 60.600 62.100 0.139 0.000 1.008 86 T CB 2.706 71.615 68.868 0.068 0.000 1.170 86 T HN -0.202 nan 8.240 nan 0.000 0.509 87 P HA -0.122 nan 4.420 nan 0.000 0.215 87 P C 1.361 178.771 177.300 0.183 0.000 1.153 87 P CA 1.705 64.912 63.100 0.178 0.000 0.853 87 P CB -0.252 31.519 31.700 0.119 0.000 0.788 88 H N -1.171 117.978 119.070 0.133 0.000 2.423 88 H HA -0.058 4.500 4.556 0.004 0.000 0.297 88 H C 1.406 176.795 175.328 0.101 0.000 1.075 88 H CA 1.584 57.691 56.048 0.099 0.000 1.342 88 H CB -1.145 28.652 29.762 0.059 0.000 1.395 88 H HN -0.006 nan 8.280 nan 0.000 0.530 89 D N 0.305 120.321 120.400 -0.640 0.000 2.117 89 D HA -0.148 4.494 4.640 0.004 0.000 0.198 89 D C 1.626 177.831 176.300 -0.158 0.000 0.982 89 D CA 1.079 54.831 54.000 -0.413 0.000 0.828 89 D CB -0.636 39.931 40.800 -0.390 0.000 0.967 89 D HN 0.503 nan 8.370 nan 0.000 0.464 90 W N 1.241 122.504 121.300 -0.062 0.000 2.374 90 W HA -0.131 4.532 4.660 0.004 0.000 0.288 90 W C 2.056 178.613 176.519 0.062 0.000 1.218 90 W CA 0.901 58.257 57.345 0.019 0.000 1.245 90 W CB -0.171 29.302 29.460 0.022 0.000 1.126 90 W HN -0.005 nan 8.180 nan 0.000 0.545 91 D N 0.044 120.604 120.400 0.268 0.000 2.178 91 D HA -0.173 4.470 4.640 0.004 0.000 0.202 91 D C 1.674 178.111 176.300 0.228 0.000 0.974 91 D CA 1.413 55.557 54.000 0.241 0.000 0.841 91 D CB -0.020 40.892 40.800 0.187 0.000 0.953 91 D HN 0.179 nan 8.370 nan 0.000 0.478 92 E N -0.383 119.910 120.200 0.155 0.000 2.106 92 E HA -0.117 4.236 4.350 0.004 0.000 0.192 92 E C 2.237 178.956 176.600 0.198 0.000 0.984 92 E CA 0.642 57.135 56.400 0.155 0.000 0.806 92 E CB 0.034 29.781 29.700 0.079 0.000 0.750 92 E HN 0.435 nan 8.360 nan 0.000 0.458 93 I N 0.841 121.482 120.570 0.118 0.000 2.252 93 I HA -0.251 3.922 4.170 0.004 0.000 0.245 93 I C 2.289 178.572 176.117 0.276 0.000 1.102 93 I CA 0.928 62.292 61.300 0.107 0.000 1.385 93 I CB -0.172 37.744 38.000 -0.141 0.000 1.064 93 I HN 0.103 nan 8.210 nan 0.000 0.414 94 I N 0.061 120.831 120.570 0.333 0.000 2.179 94 I HA -0.330 3.842 4.170 0.004 0.000 0.242 94 I C 2.521 178.809 176.117 0.284 0.000 1.088 94 I CA 1.625 63.121 61.300 0.326 0.000 1.357 94 I CB -0.391 37.797 38.000 0.313 0.000 1.051 94 I HN 0.145 nan 8.210 nan 0.000 0.409 95 F N 1.950 121.998 119.950 0.163 0.000 2.102 95 F HA -0.214 4.315 4.527 0.004 0.000 0.298 95 F C 2.556 178.428 175.800 0.120 0.000 1.105 95 F CA 1.681 59.755 58.000 0.124 0.000 1.239 95 F CB -0.110 38.953 39.000 0.104 0.000 0.991 95 F HN -0.013 nan 8.300 nan 0.000 0.474 96 E N 0.020 120.396 120.200 0.295 0.000 2.208 96 E HA -0.046 4.306 4.350 0.004 0.000 0.193 96 E C 2.476 179.170 176.600 0.158 0.000 0.988 96 E CA 0.924 57.446 56.400 0.202 0.000 0.828 96 E CB -1.001 28.922 29.700 0.372 0.000 0.763 96 E HN 0.530 nan 8.360 nan 0.000 0.478 97 G N 1.139 110.116 108.800 0.295 0.000 2.408 97 G HA2 -0.277 3.685 3.960 0.004 0.000 0.217 97 G HA3 -0.277 3.685 3.960 0.004 0.000 0.217 97 G C 1.559 176.531 174.900 0.120 0.000 1.150 97 G CA 0.411 45.684 45.100 0.288 0.000 0.776 97 G HN 0.243 nan 8.290 nan 0.000 0.542 98 Q N -0.141 119.690 119.800 0.051 0.000 2.050 98 Q HA -0.034 4.309 4.340 0.004 0.000 0.202 98 Q C 2.811 178.751 176.000 -0.101 0.000 0.980 98 Q CA 1.053 56.835 55.803 -0.034 0.000 0.840 98 Q CB -0.150 28.532 28.738 -0.094 0.000 0.898 98 Q HN 0.359 nan 8.270 nan 0.000 0.424 99 R N 0.165 120.549 120.500 -0.193 0.000 2.105 99 R HA -0.167 4.175 4.340 0.004 0.000 0.239 99 R C 2.297 178.549 176.300 -0.080 0.000 1.135 99 R CA 1.042 57.024 56.100 -0.197 0.000 0.967 99 R CB -0.392 29.719 30.300 -0.315 0.000 0.861 99 R HN 0.180 nan 8.270 nan 0.000 0.442 100 L N 0.928 122.120 121.223 -0.052 0.000 1.994 100 L HA -0.160 4.183 4.340 0.004 0.000 0.208 100 L C 1.830 178.777 176.870 0.127 0.000 1.071 100 L CA 1.820 56.678 54.840 0.030 0.000 0.745 100 L CB -0.382 41.629 42.059 -0.080 0.000 0.892 100 L HN 0.142 nan 8.230 nan 0.000 0.431 101 L N -0.818 120.436 121.223 0.052 0.000 2.162 101 L HA -0.056 4.287 4.340 0.004 0.000 0.205 101 L C 2.226 179.071 176.870 -0.042 0.000 1.086 101 L CA 0.569 55.416 54.840 0.010 0.000 0.778 101 L CB -0.721 41.340 42.059 0.004 0.000 0.928 101 L HN 0.332 nan 8.230 nan 0.000 0.446 102 N N 0.501 119.176 118.700 -0.042 0.000 2.188 102 N HA -0.137 4.606 4.740 0.004 0.000 0.184 102 N C 1.556 177.033 175.510 -0.054 0.000 1.018 102 N CA 1.041 54.055 53.050 -0.059 0.000 0.858 102 N CB -0.362 38.086 38.487 -0.064 0.000 0.989 102 N HN 0.302 nan 8.380 nan 0.000 0.426 103 N N 1.137 119.826 118.700 -0.019 0.000 2.188 103 N HA -0.084 4.658 4.740 0.004 0.000 0.184 103 N C 1.768 177.248 175.510 -0.051 0.000 1.018 103 N CA 0.272 53.331 53.050 0.014 0.000 0.858 103 N CB -0.539 38.011 38.487 0.104 0.000 0.989 103 N HN 0.146 nan 8.380 nan 0.000 0.426 104 L N 1.069 122.208 121.223 -0.139 0.000 2.012 104 L HA -0.048 4.295 4.340 0.004 0.000 0.210 104 L C 1.803 178.494 176.870 -0.297 0.000 1.073 104 L CA 1.464 56.012 54.840 -0.487 0.000 0.748 104 L CB -0.678 41.032 42.059 -0.582 0.000 0.891 104 L HN 0.138 nan 8.230 nan 0.000 0.431 105 L N -0.695 120.414 121.223 -0.190 0.000 2.376 105 L HA -0.095 4.248 4.340 0.004 0.000 0.219 105 L C 2.411 179.211 176.870 -0.117 0.000 1.133 105 L CA 1.018 55.769 54.840 -0.148 0.000 0.816 105 L CB -0.591 41.393 42.059 -0.124 0.000 0.933 105 L HN 0.493 nan 8.230 nan 0.000 0.449 106 S N -0.570 115.067 115.700 -0.106 0.000 2.522 106 S HA 0.059 4.531 4.470 0.004 0.000 0.227 106 S C 0.899 175.448 174.600 -0.086 0.000 0.986 106 S CA -0.233 57.917 58.200 -0.084 0.000 0.929 106 S CB -0.518 62.638 63.200 -0.072 0.000 0.769 106 S HN 0.234 nan 8.310 nan 0.000 0.529 107 I N 2.462 122.968 120.570 -0.108 0.000 2.668 107 I HA 0.051 4.223 4.170 0.004 0.000 0.285 107 I C 0.715 176.790 176.117 -0.069 0.000 1.168 107 I CA 0.459 61.704 61.300 -0.092 0.000 1.424 107 I CB 0.470 38.397 38.000 -0.121 0.000 1.377 107 I HN 0.328 nan 8.210 nan 0.000 0.560 108 E N 5.956 126.131 120.200 -0.041 0.000 2.511 108 E HA 0.176 4.528 4.350 0.004 0.000 0.214 108 E C -0.670 175.921 176.600 -0.014 0.000 1.062 108 E CA -0.175 56.217 56.400 -0.014 0.000 1.213 108 E CB 0.592 30.304 29.700 0.020 0.000 1.214 108 E HN 0.536 nan 8.360 nan 0.000 0.441 109 V N -3.112 116.782 119.914 -0.033 0.000 3.001 109 V HA 0.624 4.746 4.120 0.004 0.000 0.314 109 V C -2.905 173.160 176.094 -0.049 0.000 1.099 109 V CA -3.294 58.983 62.300 -0.038 0.000 0.989 109 V CB 1.759 33.558 31.823 -0.040 0.000 1.040 109 V HN -0.129 nan 8.190 nan 0.000 0.434 110 P HA 0.266 nan 4.420 nan 0.000 0.266 110 P C -0.792 176.468 177.300 -0.066 0.000 1.195 110 P CA 0.147 63.213 63.100 -0.057 0.000 0.768 110 P CB 0.704 32.372 31.700 -0.053 0.000 0.838 111 V N 5.403 125.275 119.914 -0.071 0.000 2.448 111 V HA 0.384 4.506 4.120 0.004 0.000 0.295 111 V C 0.263 176.320 176.094 -0.061 0.000 1.025 111 V CA -0.391 61.867 62.300 -0.071 0.000 0.859 111 V CB 1.299 33.065 31.823 -0.095 0.000 0.988 111 V HN 0.378 nan 8.190 nan 0.000 0.431 112 I N 4.017 124.556 120.570 -0.052 0.000 2.378 112 I HA 0.694 4.867 4.170 0.004 0.000 0.291 112 I C 0.438 176.553 176.117 -0.004 0.000 0.992 112 I CA -0.444 60.832 61.300 -0.040 0.000 1.154 112 I CB 1.829 39.792 38.000 -0.061 0.000 1.315 112 I HN 0.674 nan 8.210 nan 0.000 0.448 113 A N 5.175 128.000 122.820 0.009 0.000 2.301 113 A HA 0.839 5.161 4.320 0.004 0.000 0.312 113 A C -0.145 177.480 177.584 0.068 0.000 1.182 113 A CA -0.471 51.596 52.037 0.050 0.000 0.826 113 A CB 0.874 19.881 19.000 0.013 0.000 1.134 113 A HN 0.799 nan 8.150 nan 0.000 0.501 114 A N 2.784 125.680 122.820 0.127 0.000 2.431 114 A HA 0.557 4.879 4.320 0.004 0.000 0.318 114 A C -0.594 177.103 177.584 0.188 0.000 1.330 114 A CA -0.365 51.755 52.037 0.137 0.000 0.804 114 A CB 0.323 19.409 19.000 0.143 0.000 1.135 114 A HN 0.902 nan 8.150 nan 0.000 0.483 115 V N 4.789 124.774 119.914 0.118 0.000 2.356 115 V HA 0.063 4.185 4.120 0.004 0.000 0.258 115 V C 1.181 177.345 176.094 0.117 0.000 1.065 115 V CA -0.217 62.123 62.300 0.067 0.000 0.935 115 V CB 0.104 31.885 31.823 -0.071 0.000 1.061 115 V HN 0.967 nan 8.190 nan 0.000 0.484 116 N N 3.939 122.770 118.700 0.218 0.000 2.467 116 N HA 0.118 4.860 4.740 0.004 0.000 0.184 116 N C 0.546 176.116 175.510 0.100 0.000 1.106 116 N CA 0.884 54.026 53.050 0.152 0.000 0.892 116 N CB 1.243 39.829 38.487 0.165 0.000 0.969 116 N HN 0.679 nan 8.380 nan 0.000 0.454 117 G N -0.189 108.659 108.800 0.081 0.000 2.348 117 G HA2 0.259 4.222 3.960 0.004 0.000 0.296 117 G HA3 0.259 4.222 3.960 0.004 0.000 0.296 117 G C -3.284 171.589 174.900 -0.044 0.000 1.258 117 G CA -0.896 44.215 45.100 0.019 0.000 0.868 117 G HN -0.096 nan 8.290 nan 0.000 0.488 118 P HA 0.290 nan 4.420 nan 0.000 0.262 118 P C -0.440 176.831 177.300 -0.049 0.000 1.182 118 P CA 0.165 63.209 63.100 -0.094 0.000 0.761 118 P CB 1.215 32.894 31.700 -0.035 0.000 0.795 119 V N 4.156 123.978 119.914 -0.154 0.000 2.409 119 V HA 0.345 4.468 4.120 0.004 0.000 0.290 119 V C 0.734 176.823 176.094 -0.009 0.000 1.017 119 V CA 0.130 62.413 62.300 -0.028 0.000 0.841 119 V CB 1.441 33.214 31.823 -0.084 0.000 1.003 119 V HN 0.720 nan 8.190 nan 0.000 0.426 120 T N 1.881 116.440 114.554 0.009 0.000 3.003 120 T HA 0.378 4.730 4.350 0.004 0.000 0.261 120 T C 0.391 175.056 174.700 -0.058 0.000 1.003 120 T CA -0.206 61.889 62.100 -0.009 0.000 0.917 120 T CB -0.062 68.796 68.868 -0.016 0.000 1.084 120 T HN 0.524 nan 8.240 nan 0.000 0.522 121 N N 1.513 120.144 118.700 -0.114 0.000 2.314 121 N HA 0.549 5.291 4.740 0.004 0.000 0.294 121 N C 0.046 175.277 175.510 -0.463 0.000 1.029 121 N CA 0.144 52.977 53.050 -0.361 0.000 0.845 121 N CB 1.831 40.025 38.487 -0.488 0.000 1.321 121 N HN 0.384 nan 8.380 nan 0.000 0.481 122 A N 2.246 124.782 122.820 -0.473 0.000 2.704 122 A HA -0.135 4.187 4.320 0.004 0.000 0.299 122 A C -1.156 176.440 177.584 0.019 0.000 1.507 122 A CA 0.350 52.217 52.037 -0.283 0.000 0.776 122 A CB -1.268 17.322 19.000 -0.684 0.000 1.027 122 A HN 0.616 nan 8.150 nan 0.000 0.475 123 P HA -0.180 nan 4.420 nan 0.000 0.226 123 P C 1.372 178.875 177.300 0.337 0.000 1.153 123 P CA 1.286 64.591 63.100 0.342 0.000 0.777 123 P CB 0.014 32.072 31.700 0.597 0.000 0.794 124 E N 0.825 121.192 120.200 0.278 0.000 2.204 124 E HA -0.147 4.206 4.350 0.004 0.000 0.195 124 E C 1.982 178.538 176.600 -0.072 0.000 0.990 124 E CA 0.815 57.187 56.400 -0.046 0.000 0.821 124 E CB -1.184 28.485 29.700 -0.052 0.000 0.750 124 E HN 0.291 nan 8.360 nan 0.000 0.477 125 I N 2.215 122.813 120.570 0.046 0.000 2.113 125 I HA -0.184 3.988 4.170 0.004 0.000 0.238 125 I C -0.301 175.828 176.117 0.019 0.000 1.070 125 I CA 1.594 62.937 61.300 0.073 0.000 1.332 125 I CB -1.487 36.654 38.000 0.236 0.000 1.044 125 I HN 0.134 nan 8.210 nan 0.000 0.402 126 P HA -0.123 nan 4.420 nan 0.000 0.216 126 P C 1.804 179.049 177.300 -0.091 0.000 1.150 126 P CA 1.479 64.542 63.100 -0.060 0.000 0.837 126 P CB -0.082 31.463 31.700 -0.258 0.000 0.786 127 V N -0.714 119.115 119.914 -0.142 0.000 3.217 127 V HA -0.051 4.071 4.120 0.004 0.000 0.264 127 V C 2.436 178.372 176.094 -0.264 0.000 1.135 127 V CA 1.110 63.256 62.300 -0.258 0.000 1.142 127 V CB -1.167 30.368 31.823 -0.480 0.000 0.754 127 V HN 0.052 nan 8.190 nan 0.000 0.484 128 M N -0.577 118.892 119.600 -0.218 0.000 2.557 128 M HA 0.002 4.484 4.480 0.004 0.000 0.259 128 M C 1.041 177.253 176.300 -0.147 0.000 1.086 128 M CA 0.371 55.560 55.300 -0.186 0.000 1.096 128 M CB -0.129 32.363 32.600 -0.180 0.000 1.424 128 M HN 0.236 nan 8.290 nan 0.000 0.488 129 S N 0.923 116.547 115.700 -0.126 0.000 2.584 129 S HA -0.028 4.445 4.470 0.004 0.000 0.270 129 S C 0.794 175.338 174.600 -0.092 0.000 1.346 129 S CA -0.512 57.628 58.200 -0.101 0.000 1.018 129 S CB 0.557 63.715 63.200 -0.070 0.000 0.899 129 S HN 0.305 nan 8.310 nan 0.000 0.542 130 D N 0.345 120.698 120.400 -0.079 0.000 2.183 130 D HA 0.068 4.710 4.640 0.004 0.000 0.203 130 D C 0.274 176.538 176.300 -0.060 0.000 0.969 130 D CA 1.182 55.142 54.000 -0.067 0.000 0.842 130 D CB 0.136 40.901 40.800 -0.060 0.000 0.957 130 D HN 0.360 nan 8.370 nan 0.000 0.484 131 I N 0.777 121.314 120.570 -0.055 0.000 2.533 131 I HA 0.177 4.350 4.170 0.004 0.000 0.290 131 I C -0.981 175.113 176.117 -0.039 0.000 1.056 131 I CA -0.707 60.567 61.300 -0.044 0.000 1.057 131 I CB 3.130 41.108 38.000 -0.036 0.000 1.240 131 I HN -0.401 nan 8.210 nan 0.000 0.423 132 V N 7.194 127.086 119.914 -0.037 0.000 2.376 132 V HA 0.469 4.591 4.120 0.004 0.000 0.287 132 V C -0.241 175.856 176.094 0.004 0.000 1.015 132 V CA -0.451 61.833 62.300 -0.025 0.000 0.834 132 V CB 1.623 33.407 31.823 -0.064 0.000 1.001 132 V HN 0.458 nan 8.190 nan 0.000 0.428 133 L N 4.174 125.416 121.223 0.032 0.000 2.329 133 L HA 0.958 5.300 4.340 0.004 0.000 0.279 133 L C 0.139 177.061 176.870 0.087 0.000 1.014 133 L CA -0.571 54.300 54.840 0.052 0.000 0.814 133 L CB 1.922 44.011 42.059 0.051 0.000 1.257 133 L HN 0.691 nan 8.230 nan 0.000 0.424 134 A N 1.939 124.818 122.820 0.097 0.000 2.393 134 A HA 0.860 5.182 4.320 0.004 0.000 0.306 134 A C -0.278 177.359 177.584 0.088 0.000 1.050 134 A CA -0.510 51.600 52.037 0.122 0.000 0.724 134 A CB 1.600 20.722 19.000 0.203 0.000 1.248 134 A HN 0.782 nan 8.150 nan 0.000 0.424 135 A N 0.771 123.636 122.820 0.075 0.000 2.406 135 A HA 0.416 4.739 4.320 0.004 0.000 0.243 135 A C 0.998 178.613 177.584 0.051 0.000 1.082 135 A CA -0.066 52.007 52.037 0.060 0.000 0.786 135 A CB 0.043 19.077 19.000 0.056 0.000 1.029 135 A HN 0.862 nan 8.150 nan 0.000 0.495 136 E N 0.757 120.983 120.200 0.044 0.000 2.171 136 E HA -0.180 4.172 4.350 0.004 0.000 0.197 136 E C 2.104 178.721 176.600 0.029 0.000 0.997 136 E CA 1.820 58.242 56.400 0.037 0.000 0.810 136 E CB -0.246 29.472 29.700 0.031 0.000 0.738 136 E HN 0.823 nan 8.360 nan 0.000 0.467 137 S N 0.022 115.736 115.700 0.022 0.000 2.562 137 S HA 0.239 4.712 4.470 0.004 0.000 0.221 137 S C 1.007 175.596 174.600 -0.018 0.000 0.975 137 S CA 0.144 58.350 58.200 0.009 0.000 0.918 137 S CB 0.088 63.296 63.200 0.014 0.000 0.772 137 S HN 0.205 nan 8.310 nan 0.000 0.531 138 A N 2.173 124.975 122.820 -0.030 0.000 2.498 138 A HA 0.518 4.840 4.320 0.004 0.000 0.239 138 A C 0.681 178.154 177.584 -0.184 0.000 1.068 138 A CA 0.291 52.242 52.037 -0.143 0.000 0.766 138 A CB -0.080 18.830 19.000 -0.150 0.000 1.003 138 A HN 0.713 nan 8.150 nan 0.000 0.497 139 T N -1.259 113.076 114.554 -0.365 0.000 2.883 139 T HA 0.752 5.105 4.350 0.004 0.000 0.296 139 T C -0.876 173.489 174.700 -0.559 0.000 1.117 139 T CA -0.575 61.371 62.100 -0.257 0.000 1.006 139 T CB 1.132 69.953 68.868 -0.079 0.000 1.191 139 T HN 0.407 nan 8.240 nan 0.000 0.508 140 F N 0.549 120.529 119.950 0.050 0.000 2.539 140 F HA 0.710 5.239 4.527 0.004 0.000 0.318 140 F C 0.043 175.926 175.800 0.138 0.000 1.135 140 F CA -0.611 57.444 58.000 0.091 0.000 0.915 140 F CB 2.502 41.552 39.000 0.083 0.000 1.176 140 F HN 0.771 nan 8.300 nan 0.000 0.440 141 Q N 1.735 121.674 119.800 0.231 0.000 2.353 141 Q HA 0.216 4.559 4.340 0.004 0.000 0.275 141 Q C -1.923 174.043 176.000 -0.057 0.000 1.029 141 Q CA -0.746 55.075 55.803 0.031 0.000 0.848 141 Q CB 2.449 31.160 28.738 -0.044 0.000 1.390 141 Q HN 0.631 nan 8.270 nan 0.000 0.401 142 D N 2.485 122.678 120.400 -0.345 0.000 2.551 142 D HA 0.231 4.874 4.640 0.004 0.000 0.223 142 D C 0.933 177.176 176.300 -0.094 0.000 1.144 142 D CA 0.485 54.402 54.000 -0.138 0.000 1.025 142 D CB 0.321 41.008 40.800 -0.188 0.000 1.085 142 D HN 0.714 nan 8.370 nan 0.000 0.506 143 G N 3.160 111.916 108.800 -0.074 0.000 2.414 143 G HA2 -0.135 3.828 3.960 0.004 0.000 0.215 143 G HA3 -0.135 3.828 3.960 0.004 0.000 0.215 143 G C -0.767 174.108 174.900 -0.041 0.000 1.188 143 G CA 0.159 45.221 45.100 -0.063 0.000 0.783 143 G HN 0.478 nan 8.290 nan 0.000 0.537 144 P HA 0.189 nan 4.420 nan 0.000 0.261 144 P C -0.037 177.210 177.300 -0.089 0.000 1.352 144 P CA 0.440 63.514 63.100 -0.043 0.000 0.891 144 P CB 0.195 31.732 31.700 -0.272 0.000 1.383 145 H N -1.698 117.463 119.070 0.152 0.000 2.875 145 H HA 0.194 4.753 4.556 0.004 0.000 0.305 145 H C 1.250 176.681 175.328 0.171 0.000 1.379 145 H CA -0.055 56.097 56.048 0.172 0.000 2.034 145 H CB -0.821 29.039 29.762 0.164 0.000 1.566 145 H HN -0.184 nan 8.280 nan 0.000 0.607 146 F N 1.824 121.849 119.950 0.125 0.000 2.216 146 F HA -0.036 4.493 4.527 0.004 0.000 0.300 146 F C -0.990 174.804 175.800 -0.010 0.000 1.085 146 F CA 0.393 58.410 58.000 0.030 0.000 1.326 146 F CB -0.878 38.110 39.000 -0.020 0.000 1.027 146 F HN 0.187 nan 8.300 nan 0.000 0.497 147 P HA -0.115 nan 4.420 nan 0.000 0.219 147 P C 1.241 178.487 177.300 -0.091 0.000 1.146 147 P CA 1.628 64.694 63.100 -0.057 0.000 0.808 147 P CB -0.050 31.636 31.700 -0.024 0.000 0.779 148 S N -1.692 113.978 115.700 -0.051 0.000 2.597 148 S HA 0.350 4.823 4.470 0.004 0.000 0.224 148 S C 1.343 175.859 174.600 -0.140 0.000 0.955 148 S CA 0.387 58.528 58.200 -0.098 0.000 0.933 148 S CB -0.564 62.585 63.200 -0.085 0.000 0.788 148 S HN 0.330 nan 8.310 nan 0.000 0.488 149 G N 1.806 110.486 108.800 -0.200 0.000 2.176 149 G HA2 -0.250 3.713 3.960 0.004 0.000 0.252 149 G HA3 -0.250 3.713 3.960 0.004 0.000 0.252 149 G C -0.085 174.772 174.900 -0.072 0.000 1.024 149 G CA -0.052 44.904 45.100 -0.240 0.000 0.755 149 G HN 0.525 nan 8.290 nan 0.000 0.507 150 I N 0.332 120.937 120.570 0.058 0.000 2.441 150 I HA 0.363 4.535 4.170 0.004 0.000 0.295 150 I C 0.934 177.225 176.117 0.290 0.000 0.994 150 I CA -1.337 60.073 61.300 0.183 0.000 1.144 150 I CB 1.992 40.148 38.000 0.261 0.000 1.314 150 I HN -0.106 nan 8.210 nan 0.000 0.445 151 V N 8.000 128.040 119.914 0.209 0.000 2.673 151 V HA 0.043 4.166 4.120 0.004 0.000 0.303 151 V C -1.691 174.444 176.094 0.069 0.000 1.046 151 V CA -0.753 61.635 62.300 0.148 0.000 1.126 151 V CB 0.252 32.090 31.823 0.026 0.000 0.934 151 V HN 0.626 nan 8.190 nan 0.000 0.487 152 P HA 0.157 nan 4.420 nan 0.000 0.220 152 P C 0.660 177.829 177.300 -0.219 0.000 1.806 152 P CA 0.150 63.084 63.100 -0.276 0.000 0.976 152 P CB 0.124 31.791 31.700 -0.054 0.000 1.952 153 G N 1.353 110.011 108.800 -0.237 0.000 3.393 153 G HA2 -0.021 3.941 3.960 0.004 0.000 0.255 153 G HA3 -0.021 3.941 3.960 0.004 0.000 0.255 153 G C 0.544 175.425 174.900 -0.031 0.000 1.097 153 G CA -0.182 44.728 45.100 -0.317 0.000 0.780 153 G HN 0.319 nan 8.290 nan 0.000 0.540 154 D N -0.901 119.569 120.400 0.117 0.000 2.388 154 D HA 0.264 4.906 4.640 0.004 0.000 0.221 154 D C 1.505 177.964 176.300 0.264 0.000 1.133 154 D CA 0.180 54.325 54.000 0.241 0.000 0.831 154 D CB -0.074 40.910 40.800 0.308 0.000 0.962 154 D HN 0.350 nan 8.370 nan 0.000 0.502 155 G N -0.163 108.830 108.800 0.321 0.000 2.307 155 G HA2 -0.274 3.689 3.960 0.004 0.000 0.210 155 G HA3 -0.274 3.689 3.960 0.004 0.000 0.210 155 G C 1.370 176.282 174.900 0.020 0.000 1.005 155 G CA 0.213 45.340 45.100 0.045 0.000 0.634 155 G HN 0.665 nan 8.290 nan 0.000 0.496 156 A N 1.151 124.090 122.820 0.199 0.000 1.927 156 A HA -0.076 4.246 4.320 0.004 0.000 0.220 156 A C 1.877 179.643 177.584 0.302 0.000 1.185 156 A CA 2.678 54.920 52.037 0.341 0.000 0.639 156 A CB -1.129 18.084 19.000 0.356 0.000 0.820 156 A HN 1.581 nan 8.150 nan 0.000 0.451 157 H N -2.385 116.746 119.070 0.101 0.000 2.489 157 H HA 0.094 4.653 4.556 0.004 0.000 0.293 157 H C 1.471 176.833 175.328 0.056 0.000 1.066 157 H CA 1.123 57.213 56.048 0.071 0.000 1.305 157 H CB -0.332 29.431 29.762 0.001 0.000 1.386 157 H HN 0.186 nan 8.280 nan 0.000 0.551 158 V N 0.419 120.016 119.914 -0.528 0.000 2.374 158 V HA -0.133 3.989 4.120 0.004 0.000 0.241 158 V C 2.473 178.449 176.094 -0.196 0.000 1.034 158 V CA 1.042 63.107 62.300 -0.391 0.000 1.037 158 V CB -0.072 31.468 31.823 -0.473 0.000 0.682 158 V HN 0.356 nan 8.190 nan 0.000 0.463 159 V N -1.102 118.679 119.914 -0.222 0.000 2.307 159 V HA -0.223 3.900 4.120 0.004 0.000 0.245 159 V C 2.128 178.053 176.094 -0.281 0.000 1.045 159 V CA 2.014 64.130 62.300 -0.306 0.000 1.024 159 V CB -0.723 30.801 31.823 -0.499 0.000 0.651 159 V HN 0.619 nan 8.190 nan 0.000 0.449 160 W N -0.090 121.219 121.300 0.016 0.000 2.379 160 W HA -0.026 4.636 4.660 0.004 0.000 0.307 160 W C -0.028 176.489 176.519 -0.002 0.000 1.200 160 W CA 1.067 58.413 57.345 0.002 0.000 1.297 160 W CB -1.963 27.566 29.460 0.115 0.000 1.140 160 W HN 0.308 nan 8.180 nan 0.000 0.507 161 P HA -0.208 nan 4.420 nan 0.000 0.218 161 P C 1.045 178.384 177.300 0.065 0.000 1.149 161 P CA 1.876 65.045 63.100 0.115 0.000 0.817 161 P CB -0.090 31.667 31.700 0.095 0.000 0.785 162 H N -0.051 118.983 119.070 -0.061 0.000 2.326 162 H HA -0.098 4.461 4.556 0.004 0.000 0.301 162 H C 1.560 176.823 175.328 -0.108 0.000 1.081 162 H CA 2.022 58.012 56.048 -0.097 0.000 1.334 162 H CB -0.626 29.055 29.762 -0.136 0.000 1.385 162 H HN -0.063 nan 8.280 nan 0.000 0.504 163 V N -1.472 118.377 119.914 -0.109 0.000 2.599 163 V HA 0.008 4.130 4.120 0.004 0.000 0.245 163 V C 2.103 178.121 176.094 -0.127 0.000 1.046 163 V CA 1.361 63.547 62.300 -0.190 0.000 1.065 163 V CB -0.514 31.168 31.823 -0.236 0.000 0.703 163 V HN 0.353 nan 8.190 nan 0.000 0.464 164 L N 1.246 122.443 121.223 -0.043 0.000 2.446 164 L HA 0.577 4.919 4.340 0.004 0.000 0.219 164 L C 1.251 178.060 176.870 -0.102 0.000 1.116 164 L CA 0.727 55.542 54.840 -0.043 0.000 0.844 164 L CB -0.635 41.446 42.059 0.036 0.000 0.970 164 L HN 0.704 nan 8.230 nan 0.000 0.457 165 G N -0.391 108.363 108.800 -0.078 0.000 2.662 165 G HA2 -0.238 3.724 3.960 0.004 0.000 0.686 165 G HA3 -0.238 3.724 3.960 0.004 0.000 0.686 165 G C 0.382 175.262 174.900 -0.034 0.000 1.271 165 G CA -0.134 44.919 45.100 -0.079 0.000 0.816 165 G HN -0.015 nan 8.290 nan 0.000 0.608 166 S N -0.181 115.502 115.700 -0.029 0.000 2.359 166 S HA -0.156 4.316 4.470 0.004 0.000 0.223 166 S C 2.008 176.616 174.600 0.014 0.000 1.039 166 S CA 2.384 60.584 58.200 0.000 0.000 1.042 166 S CB -0.411 62.784 63.200 -0.009 0.000 0.915 166 S HN 0.669 nan 8.310 nan 0.000 0.439 167 N N -0.265 118.427 118.700 -0.014 0.000 2.290 167 N HA 0.073 4.815 4.740 0.004 0.000 0.179 167 N C 2.141 177.664 175.510 0.023 0.000 1.016 167 N CA 0.509 53.558 53.050 -0.002 0.000 0.871 167 N CB -0.041 38.421 38.487 -0.042 0.000 0.987 167 N HN 0.335 nan 8.380 nan 0.000 0.431 168 R N 0.703 121.179 120.500 -0.041 0.000 2.075 168 R HA -0.040 4.303 4.340 0.004 0.000 0.232 168 R C 2.440 178.836 176.300 0.161 0.000 1.126 168 R CA 1.284 57.375 56.100 -0.015 0.000 0.963 168 R CB -0.404 29.735 30.300 -0.268 0.000 0.858 168 R HN 0.208 nan 8.270 nan 0.000 0.435 169 G N 0.816 109.696 108.800 0.133 0.000 2.421 169 G HA2 -0.257 3.705 3.960 0.004 0.000 0.216 169 G HA3 -0.257 3.705 3.960 0.004 0.000 0.216 169 G C 1.377 176.433 174.900 0.259 0.000 1.171 169 G CA 0.457 45.698 45.100 0.235 0.000 0.775 169 G HN 0.232 nan 8.290 nan 0.000 0.543 170 R N -1.057 119.546 120.500 0.171 0.000 2.075 170 R HA -0.047 4.296 4.340 0.004 0.000 0.232 170 R C 2.336 178.711 176.300 0.126 0.000 1.126 170 R CA 1.249 57.419 56.100 0.118 0.000 0.963 170 R CB -0.604 29.737 30.300 0.068 0.000 0.858 170 R HN 0.505 nan 8.270 nan 0.000 0.435 171 Y N 0.786 121.118 120.300 0.053 0.000 2.128 171 Y HA -0.304 4.249 4.550 0.004 0.000 0.284 171 Y C 2.085 178.033 175.900 0.079 0.000 1.154 171 Y CA 1.658 59.789 58.100 0.051 0.000 1.149 171 Y CB -0.398 38.097 38.460 0.059 0.000 0.976 171 Y HN 0.014 nan 8.280 nan 0.000 0.505 172 F N 0.414 120.418 119.950 0.089 0.000 2.126 172 F HA -0.261 4.269 4.527 0.004 0.000 0.299 172 F C 1.723 177.426 175.800 -0.162 0.000 1.096 172 F CA 1.933 59.903 58.000 -0.050 0.000 1.255 172 F CB -0.514 38.459 39.000 -0.045 0.000 0.997 172 F HN 0.071 nan 8.300 nan 0.000 0.479 173 L N -0.504 120.652 121.223 -0.112 0.000 2.240 173 L HA -0.089 4.253 4.340 0.004 0.000 0.211 173 L C 2.049 178.765 176.870 -0.257 0.000 1.106 173 L CA 0.580 55.288 54.840 -0.220 0.000 0.793 173 L CB -0.372 41.673 42.059 -0.022 0.000 0.927 173 L HN 0.211 nan 8.230 nan 0.000 0.446 174 L N -0.992 120.067 121.223 -0.273 0.000 2.477 174 L HA 0.028 4.371 4.340 0.004 0.000 0.220 174 L C 1.869 178.651 176.870 -0.147 0.000 1.106 174 L CA 0.827 55.475 54.840 -0.321 0.000 0.851 174 L CB -0.081 41.795 42.059 -0.305 0.000 0.994 174 L HN 0.315 nan 8.230 nan 0.000 0.462 175 T N -4.868 109.511 114.554 -0.292 0.000 3.084 175 T HA 0.288 4.641 4.350 0.004 0.000 0.270 175 T C 1.280 175.835 174.700 -0.242 0.000 1.008 175 T CA 0.338 62.256 62.100 -0.304 0.000 0.900 175 T CB 0.826 69.307 68.868 -0.644 0.000 1.084 175 T HN 0.281 nan 8.240 nan 0.000 0.538 176 G N 1.736 110.394 108.800 -0.236 0.000 2.153 176 G HA2 -0.312 3.651 3.960 0.004 0.000 0.252 176 G HA3 -0.312 3.651 3.960 0.004 0.000 0.252 176 G C -0.117 174.635 174.900 -0.247 0.000 0.994 176 G CA 0.316 45.286 45.100 -0.216 0.000 0.698 176 G HN 0.920 nan 8.290 nan 0.000 0.521 177 Q N 0.270 119.883 119.800 -0.312 0.000 2.315 177 Q HA 0.301 4.644 4.340 0.004 0.000 0.289 177 Q C 0.161 176.115 176.000 -0.076 0.000 1.044 177 Q CA 0.379 56.109 55.803 -0.120 0.000 0.920 177 Q CB 0.329 29.107 28.738 0.067 0.000 1.214 177 Q HN 0.549 nan 8.270 nan 0.000 0.392 178 E N 4.955 125.180 120.200 0.041 0.000 2.145 178 E HA 0.271 4.624 4.350 0.004 0.000 0.270 178 E C -1.239 175.443 176.600 0.136 0.000 0.906 178 E CA -0.523 55.932 56.400 0.092 0.000 0.761 178 E CB 0.771 30.493 29.700 0.036 0.000 1.116 178 E HN 0.612 nan 8.360 nan 0.000 0.408 179 L N 4.722 126.066 121.223 0.203 0.000 2.290 179 L HA 0.237 4.580 4.340 0.004 0.000 0.284 179 L C 0.376 177.330 176.870 0.140 0.000 1.078 179 L CA -0.905 53.998 54.840 0.104 0.000 0.815 179 L CB 0.527 42.603 42.059 0.028 0.000 1.162 179 L HN 0.635 nan 8.230 nan 0.000 0.435 180 D N 2.492 122.927 120.400 0.058 0.000 2.414 180 D HA 0.196 4.839 4.640 0.004 0.000 0.251 180 D C 0.983 177.346 176.300 0.104 0.000 1.252 180 D CA -0.190 53.850 54.000 0.066 0.000 0.999 180 D CB 0.944 41.761 40.800 0.027 0.000 1.093 180 D HN 0.462 nan 8.370 nan 0.000 0.515 181 A N -0.033 122.850 122.820 0.104 0.000 1.902 181 A HA -0.182 4.140 4.320 0.004 0.000 0.217 181 A C 2.130 179.752 177.584 0.064 0.000 1.181 181 A CA 1.110 53.232 52.037 0.142 0.000 0.623 181 A CB -0.441 18.620 19.000 0.103 0.000 0.818 181 A HN 0.474 nan 8.150 nan 0.000 0.443 182 R N -0.804 119.710 120.500 0.023 0.000 2.153 182 R HA -0.025 4.317 4.340 0.004 0.000 0.218 182 R C 1.995 178.264 176.300 -0.050 0.000 1.072 182 R CA 1.518 57.615 56.100 -0.004 0.000 0.990 182 R CB -0.933 29.368 30.300 0.001 0.000 0.889 182 R HN 0.551 nan 8.270 nan 0.000 0.452 183 T N 1.223 115.715 114.554 -0.104 0.000 2.812 183 T HA -0.031 4.321 4.350 0.004 0.000 0.264 183 T C 1.972 176.436 174.700 -0.395 0.000 1.042 183 T CA 1.280 63.214 62.100 -0.278 0.000 1.140 183 T CB -0.110 68.554 68.868 -0.340 0.000 0.870 183 T HN 0.302 nan 8.240 nan 0.000 0.445 184 A N 1.381 124.059 122.820 -0.237 0.000 1.933 184 A HA -0.011 4.311 4.320 0.004 0.000 0.218 184 A C 2.232 179.742 177.584 -0.123 0.000 1.175 184 A CA 1.238 53.140 52.037 -0.225 0.000 0.628 184 A CB -0.782 18.072 19.000 -0.243 0.000 0.814 184 A HN 0.410 nan 8.150 nan 0.000 0.444 185 L N 0.276 121.460 121.223 -0.066 0.000 2.017 185 L HA -0.164 4.179 4.340 0.004 0.000 0.208 185 L C 1.987 178.858 176.870 0.002 0.000 1.073 185 L CA 2.832 57.656 54.840 -0.027 0.000 0.745 185 L CB -0.636 41.419 42.059 -0.007 0.000 0.894 185 L HN 0.459 nan 8.230 nan 0.000 0.432 186 D N -1.819 118.588 120.400 0.012 0.000 2.144 186 D HA -0.256 4.387 4.640 0.004 0.000 0.199 186 D C 1.811 178.227 176.300 0.194 0.000 0.984 186 D CA 1.360 55.407 54.000 0.078 0.000 0.834 186 D CB -0.138 40.710 40.800 0.080 0.000 0.955 186 D HN 0.441 nan 8.370 nan 0.000 0.465 187 Y N -0.351 119.917 120.300 -0.053 0.000 2.561 187 Y HA 0.241 4.794 4.550 0.004 0.000 0.291 187 Y C 2.135 177.984 175.900 -0.085 0.000 1.141 187 Y CA 0.675 58.736 58.100 -0.066 0.000 1.303 187 Y CB -0.087 38.328 38.460 -0.075 0.000 1.015 187 Y HN 0.158 nan 8.280 nan 0.000 0.547 188 G N -0.950 107.887 108.800 0.061 0.000 2.141 188 G HA2 -0.264 3.698 3.960 0.004 0.000 0.242 188 G HA3 -0.264 3.698 3.960 0.004 0.000 0.242 188 G C 1.330 176.189 174.900 -0.069 0.000 0.982 188 G CA 0.492 45.580 45.100 -0.021 0.000 0.662 188 G HN 0.550 nan 8.290 nan 0.000 0.527 189 A N -1.052 121.717 122.820 -0.085 0.000 2.021 189 A HA 0.633 4.955 4.320 0.004 0.000 0.216 189 A C 1.179 178.633 177.584 -0.216 0.000 1.163 189 A CA 1.646 53.572 52.037 -0.185 0.000 0.676 189 A CB 0.369 19.231 19.000 -0.230 0.000 0.818 189 A HN 1.066 nan 8.150 nan 0.000 0.453 190 V N 0.362 120.176 119.914 -0.166 0.000 2.581 190 V HA 0.209 4.331 4.120 0.004 0.000 0.303 190 V C 0.307 176.368 176.094 -0.056 0.000 1.041 190 V CA -0.466 61.770 62.300 -0.106 0.000 0.907 190 V CB 1.565 33.347 31.823 -0.069 0.000 0.994 190 V HN 0.550 nan 8.190 nan 0.000 0.442 191 N N 1.857 120.535 118.700 -0.036 0.000 2.439 191 N HA 0.158 4.900 4.740 0.004 0.000 0.176 191 N C -0.216 175.291 175.510 -0.006 0.000 1.029 191 N CA 0.222 53.258 53.050 -0.024 0.000 0.886 191 N CB 0.607 39.079 38.487 -0.026 0.000 1.057 191 N HN 0.710 nan 8.380 nan 0.000 0.437 192 E N 0.308 120.512 120.200 0.007 0.000 2.308 192 E HA 0.391 4.743 4.350 0.004 0.000 0.275 192 E C -1.504 175.117 176.600 0.034 0.000 0.890 192 E CA -0.621 55.791 56.400 0.019 0.000 0.754 192 E CB 3.137 32.850 29.700 0.021 0.000 1.207 192 E HN -0.226 nan 8.360 nan 0.000 0.426 193 V N 3.838 123.773 119.914 0.035 0.000 2.417 193 V HA 0.468 4.591 4.120 0.004 0.000 0.291 193 V C -0.404 175.714 176.094 0.041 0.000 1.024 193 V CA -0.539 61.788 62.300 0.046 0.000 0.861 193 V CB 0.821 32.671 31.823 0.044 0.000 0.985 193 V HN 0.497 nan 8.190 nan 0.000 0.436 194 L N 3.247 124.498 121.223 0.047 0.000 2.309 194 L HA 0.642 4.985 4.340 0.004 0.000 0.261 194 L C 0.541 177.438 176.870 0.044 0.000 1.021 194 L CA -0.540 54.327 54.840 0.045 0.000 0.823 194 L CB 2.464 44.554 42.059 0.052 0.000 1.366 194 L HN 0.737 nan 8.230 nan 0.000 0.423 195 S N -0.911 114.813 115.700 0.040 0.000 2.584 195 S HA 0.042 4.514 4.470 0.004 0.000 0.270 195 S C 0.853 175.480 174.600 0.045 0.000 1.346 195 S CA -0.185 58.038 58.200 0.038 0.000 1.018 195 S CB 1.136 64.355 63.200 0.032 0.000 0.899 195 S HN 0.716 nan 8.310 nan 0.000 0.542 196 E N 1.146 121.372 120.200 0.043 0.000 2.118 196 E HA -0.227 4.125 4.350 0.004 0.000 0.195 196 E C 2.262 178.893 176.600 0.052 0.000 0.992 196 E CA 2.044 58.474 56.400 0.049 0.000 0.804 196 E CB -0.294 29.433 29.700 0.044 0.000 0.741 196 E HN 0.811 nan 8.360 nan 0.000 0.458 197 Q N 0.150 119.976 119.800 0.042 0.000 2.230 197 Q HA -0.114 4.228 4.340 0.004 0.000 0.202 197 Q C 1.598 177.625 176.000 0.046 0.000 0.963 197 Q CA 1.310 57.137 55.803 0.040 0.000 0.866 197 Q CB -0.161 28.594 28.738 0.029 0.000 0.931 197 Q HN 0.400 nan 8.270 nan 0.000 0.452 198 E N 0.246 120.476 120.200 0.049 0.000 2.442 198 E HA -0.011 4.341 4.350 0.004 0.000 0.195 198 E C 1.775 178.420 176.600 0.074 0.000 1.030 198 E CA -0.061 56.372 56.400 0.055 0.000 0.869 198 E CB 0.193 29.922 29.700 0.047 0.000 0.857 198 E HN 0.216 nan 8.360 nan 0.000 0.505 199 L N 0.828 122.099 121.223 0.080 0.000 1.961 199 L HA -0.191 4.152 4.340 0.004 0.000 0.210 199 L C 2.017 178.964 176.870 0.127 0.000 1.072 199 L CA 1.739 56.636 54.840 0.095 0.000 0.749 199 L CB -0.548 41.569 42.059 0.096 0.000 0.889 199 L HN 0.121 nan 8.230 nan 0.000 0.432 200 L N -0.632 120.681 121.223 0.151 0.000 2.046 200 L HA -0.129 4.213 4.340 0.004 0.000 0.208 200 L C -0.109 176.938 176.870 0.296 0.000 1.077 200 L CA 1.147 56.129 54.840 0.238 0.000 0.747 200 L CB -1.812 40.395 42.059 0.246 0.000 0.896 200 L HN 0.251 nan 8.230 nan 0.000 0.432 201 P HA -0.210 nan 4.420 nan 0.000 0.216 201 P C 1.391 178.803 177.300 0.186 0.000 1.153 201 P CA 1.246 64.444 63.100 0.163 0.000 0.858 201 P CB 0.013 31.763 31.700 0.083 0.000 0.789 202 R N 0.181 120.765 120.500 0.140 0.000 2.073 202 R HA 0.015 4.357 4.340 0.004 0.000 0.229 202 R C 2.056 178.419 176.300 0.105 0.000 1.120 202 R CA 1.826 57.990 56.100 0.107 0.000 0.967 202 R CB -1.531 28.815 30.300 0.075 0.000 0.862 202 R HN 0.027 nan 8.270 nan 0.000 0.436 203 A N -0.521 122.367 122.820 0.114 0.000 1.883 203 A HA -0.176 4.147 4.320 0.004 0.000 0.217 203 A C 2.108 179.673 177.584 -0.032 0.000 1.186 203 A CA 1.562 53.621 52.037 0.036 0.000 0.624 203 A CB -1.171 17.851 19.000 0.038 0.000 0.822 203 A HN 0.567 nan 8.150 nan 0.000 0.444 204 W N -0.145 121.172 121.300 0.029 0.000 2.358 204 W HA -0.106 4.557 4.660 0.004 0.000 0.303 204 W C 2.374 178.902 176.519 0.015 0.000 1.208 204 W CA 1.597 58.955 57.345 0.022 0.000 1.274 204 W CB -0.223 29.250 29.460 0.020 0.000 1.138 204 W HN 0.573 nan 8.180 nan 0.000 0.515 205 E N 0.304 120.647 120.200 0.238 0.000 2.058 205 E HA -0.250 4.103 4.350 0.004 0.000 0.194 205 E C 2.048 178.689 176.600 0.068 0.000 0.997 205 E CA 1.761 58.244 56.400 0.139 0.000 0.801 205 E CB -0.505 29.257 29.700 0.103 0.000 0.746 205 E HN 0.244 nan 8.360 nan 0.000 0.450 206 L N 0.313 121.558 121.223 0.036 0.000 2.046 206 L HA -0.159 4.183 4.340 0.004 0.000 0.208 206 L C 2.712 179.559 176.870 -0.037 0.000 1.077 206 L CA 1.086 55.924 54.840 -0.003 0.000 0.747 206 L CB -0.478 41.573 42.059 -0.014 0.000 0.896 206 L HN 0.251 nan 8.230 nan 0.000 0.432 207 A N -0.356 122.411 122.820 -0.088 0.000 1.877 207 A HA -0.195 4.128 4.320 0.004 0.000 0.216 207 A C 2.404 179.932 177.584 -0.094 0.000 1.186 207 A CA 1.292 53.235 52.037 -0.155 0.000 0.620 207 A CB -0.449 18.342 19.000 -0.348 0.000 0.822 207 A HN 0.230 nan 8.150 nan 0.000 0.443 208 R N -0.753 119.733 120.500 -0.023 0.000 2.083 208 R HA -0.145 4.197 4.340 0.004 0.000 0.237 208 R C 2.414 178.724 176.300 0.016 0.000 1.137 208 R CA 1.502 57.625 56.100 0.038 0.000 0.951 208 R CB -1.266 29.105 30.300 0.118 0.000 0.851 208 R HN 0.553 nan 8.270 nan 0.000 0.434 209 G N 0.895 109.703 108.800 0.013 0.000 2.418 209 G HA2 -0.218 3.744 3.960 0.004 0.000 0.217 209 G HA3 -0.218 3.744 3.960 0.004 0.000 0.217 209 G C 1.617 176.510 174.900 -0.011 0.000 1.158 209 G CA 0.536 45.639 45.100 0.005 0.000 0.771 209 G HN 0.241 nan 8.290 nan 0.000 0.545 210 I N 1.243 121.798 120.570 -0.025 0.000 2.252 210 I HA -0.119 4.054 4.170 0.004 0.000 0.245 210 I C 3.239 179.333 176.117 -0.038 0.000 1.102 210 I CA 0.864 62.143 61.300 -0.035 0.000 1.385 210 I CB -0.162 37.809 38.000 -0.048 0.000 1.064 210 I HN 0.237 nan 8.210 nan 0.000 0.414 211 A N 0.269 123.065 122.820 -0.041 0.000 2.019 211 A HA -0.210 4.113 4.320 0.004 0.000 0.219 211 A C 2.078 179.647 177.584 -0.025 0.000 1.164 211 A CA 1.535 53.549 52.037 -0.038 0.000 0.644 211 A CB -0.528 18.449 19.000 -0.038 0.000 0.805 211 A HN 0.472 nan 8.150 nan 0.000 0.449 212 E N -0.043 120.148 120.200 -0.016 0.000 2.435 212 E HA -0.017 4.335 4.350 0.004 0.000 0.195 212 E C 0.167 176.756 176.600 -0.017 0.000 1.029 212 E CA 0.038 56.431 56.400 -0.011 0.000 0.865 212 E CB 0.151 29.851 29.700 -0.001 0.000 0.833 212 E HN 0.370 nan 8.360 nan 0.000 0.510 213 K N 1.613 121.999 120.400 -0.024 0.000 2.276 213 K HA 0.152 4.474 4.320 0.004 0.000 0.259 213 K C -2.319 174.259 176.600 -0.037 0.000 1.001 213 K CA -1.627 54.643 56.287 -0.028 0.000 0.927 213 K CB -0.425 32.056 32.500 -0.030 0.000 0.969 213 K HN -0.129 nan 8.250 nan 0.000 0.490 214 P HA -0.052 nan 4.420 nan 0.000 0.267 214 P C 0.972 178.226 177.300 -0.077 0.000 1.200 214 P CA -0.243 62.827 63.100 -0.051 0.000 0.772 214 P CB 0.408 32.080 31.700 -0.046 0.000 0.855 215 L N 4.021 125.193 121.223 -0.085 0.000 1.976 215 L HA -0.251 4.092 4.340 0.004 0.000 0.223 215 L C 1.733 178.488 176.870 -0.192 0.000 1.081 215 L CA 2.339 57.111 54.840 -0.113 0.000 0.784 215 L CB -1.322 40.678 42.059 -0.098 0.000 0.896 215 L HN 0.274 nan 8.230 nan 0.000 0.438 216 L N -0.379 120.692 121.223 -0.252 0.000 2.156 216 L HA -0.006 4.336 4.340 0.004 0.000 0.208 216 L C 2.642 179.261 176.870 -0.418 0.000 1.095 216 L CA 1.756 56.294 54.840 -0.503 0.000 0.770 216 L CB -1.662 40.106 42.059 -0.485 0.000 0.914 216 L HN 0.413 nan 8.230 nan 0.000 0.439 217 A N -0.428 122.282 122.820 -0.185 0.000 1.902 217 A HA -0.248 4.075 4.320 0.004 0.000 0.217 217 A C 2.535 180.081 177.584 -0.063 0.000 1.181 217 A CA 1.832 53.823 52.037 -0.077 0.000 0.623 217 A CB -0.513 18.463 19.000 -0.041 0.000 0.818 217 A HN 0.387 nan 8.150 nan 0.000 0.443 218 R N -0.450 119.998 120.500 -0.087 0.000 2.066 218 R HA -0.101 4.242 4.340 0.004 0.000 0.232 218 R C 2.378 178.643 176.300 -0.058 0.000 1.131 218 R CA 1.507 57.569 56.100 -0.064 0.000 0.955 218 R CB -0.254 30.004 30.300 -0.070 0.000 0.851 218 R HN 0.521 nan 8.270 nan 0.000 0.432 219 R N -0.787 119.646 120.500 -0.111 0.000 2.066 219 R HA -0.125 4.218 4.340 0.004 0.000 0.232 219 R C 2.129 178.487 176.300 0.098 0.000 1.131 219 R CA 1.482 57.544 56.100 -0.064 0.000 0.955 219 R CB -0.419 29.785 30.300 -0.160 0.000 0.851 219 R HN 0.295 nan 8.270 nan 0.000 0.432 220 Y N 0.632 120.916 120.300 -0.027 0.000 2.373 220 Y HA 0.042 4.594 4.550 0.004 0.000 0.293 220 Y C 2.411 178.293 175.900 -0.030 0.000 1.129 220 Y CA 0.002 58.085 58.100 -0.027 0.000 1.226 220 Y CB -0.952 37.495 38.460 -0.022 0.000 1.000 220 Y HN 0.098 nan 8.280 nan 0.000 0.549 221 A N 0.624 123.513 122.820 0.115 0.000 1.883 221 A HA -0.276 4.047 4.320 0.004 0.000 0.217 221 A C 2.391 179.991 177.584 0.027 0.000 1.186 221 A CA 2.203 54.269 52.037 0.049 0.000 0.624 221 A CB -0.639 18.370 19.000 0.015 0.000 0.822 221 A HN 0.344 nan 8.150 nan 0.000 0.444 222 R N 0.115 120.628 120.500 0.022 0.000 2.083 222 R HA -0.142 4.200 4.340 0.004 0.000 0.237 222 R C 2.137 178.438 176.300 0.001 0.000 1.137 222 R CA 2.339 58.438 56.100 -0.001 0.000 0.951 222 R CB -0.500 29.792 30.300 -0.013 0.000 0.851 222 R HN 0.519 nan 8.270 nan 0.000 0.434 223 K N -0.203 120.216 120.400 0.032 0.000 2.032 223 K HA -0.116 4.206 4.320 0.004 0.000 0.209 223 K C 1.845 178.431 176.600 -0.023 0.000 1.048 223 K CA 1.876 58.166 56.287 0.005 0.000 0.927 223 K CB -0.138 32.374 32.500 0.020 0.000 0.712 223 K HN 0.258 nan 8.250 nan 0.000 0.441 224 V N -1.032 118.874 119.914 -0.014 0.000 2.970 224 V HA -0.066 4.057 4.120 0.004 0.000 0.260 224 V C 1.650 177.729 176.094 -0.026 0.000 1.100 224 V CA 1.248 63.531 62.300 -0.029 0.000 1.122 224 V CB -0.406 31.404 31.823 -0.020 0.000 0.721 224 V HN 0.205 nan 8.190 nan 0.000 0.483 225 L N 1.235 122.445 121.223 -0.022 0.000 2.529 225 L HA 0.098 4.440 4.340 0.004 0.000 0.223 225 L C 2.312 179.163 176.870 -0.031 0.000 1.113 225 L CA 1.162 55.987 54.840 -0.025 0.000 0.861 225 L CB -0.234 41.810 42.059 -0.025 0.000 1.012 225 L HN 0.574 nan 8.230 nan 0.000 0.461 226 T N -4.695 109.835 114.554 -0.040 0.000 3.105 226 T HA 0.111 4.464 4.350 0.004 0.000 0.253 226 T C 1.772 176.436 174.700 -0.060 0.000 1.047 226 T CA -0.456 61.611 62.100 -0.055 0.000 0.944 226 T CB 0.075 68.901 68.868 -0.069 0.000 1.016 226 T HN 0.039 nan 8.240 nan 0.000 0.544 227 R N 1.822 122.293 120.500 -0.048 0.000 2.094 227 R HA -0.097 4.245 4.340 0.004 0.000 0.239 227 R C 2.365 178.631 176.300 -0.057 0.000 1.137 227 R CA 1.846 57.915 56.100 -0.051 0.000 0.943 227 R CB -0.574 29.701 30.300 -0.042 0.000 0.850 227 R HN 0.593 nan 8.270 nan 0.000 0.433 228 Q N 0.187 119.963 119.800 -0.039 0.000 2.079 228 Q HA -0.107 4.235 4.340 0.004 0.000 0.200 228 Q C 2.106 178.019 176.000 -0.145 0.000 0.974 228 Q CA 0.922 56.704 55.803 -0.034 0.000 0.840 228 Q CB -0.226 28.550 28.738 0.064 0.000 0.898 228 Q HN 0.083 nan 8.270 nan 0.000 0.430 229 L N 1.006 122.115 121.223 -0.190 0.000 2.046 229 L HA -0.147 4.196 4.340 0.004 0.000 0.208 229 L C 2.034 178.763 176.870 -0.235 0.000 1.077 229 L CA 1.741 56.375 54.840 -0.343 0.000 0.747 229 L CB -0.264 41.643 42.059 -0.254 0.000 0.896 229 L HN 0.028 nan 8.230 nan 0.000 0.432 230 R N -1.111 119.297 120.500 -0.153 0.000 2.096 230 R HA -0.160 4.183 4.340 0.004 0.000 0.235 230 R C 2.406 178.642 176.300 -0.107 0.000 1.127 230 R CA 1.490 57.519 56.100 -0.119 0.000 0.968 230 R CB -0.318 29.927 30.300 -0.090 0.000 0.861 230 R HN 0.294 nan 8.270 nan 0.000 0.440 231 R N 0.356 120.795 120.500 -0.102 0.000 2.070 231 R HA -0.118 4.225 4.340 0.004 0.000 0.233 231 R C 2.220 178.464 176.300 -0.092 0.000 1.137 231 R CA 1.488 57.540 56.100 -0.081 0.000 0.945 231 R CB -0.486 29.775 30.300 -0.065 0.000 0.845 231 R HN 0.115 nan 8.270 nan 0.000 0.430 232 V N 0.267 120.100 119.914 -0.135 0.000 2.427 232 V HA -0.193 3.930 4.120 0.004 0.000 0.248 232 V C 2.118 178.125 176.094 -0.144 0.000 1.051 232 V CA 1.891 64.106 62.300 -0.143 0.000 1.048 232 V CB -0.117 31.588 31.823 -0.196 0.000 0.666 232 V HN 0.426 nan 8.190 nan 0.000 0.456 233 M N 0.488 119.987 119.600 -0.169 0.000 2.080 233 M HA -0.161 4.321 4.480 0.004 0.000 0.260 233 M C 1.953 178.209 176.300 -0.074 0.000 1.068 233 M CA 2.563 57.782 55.300 -0.136 0.000 1.109 233 M CB -0.572 31.943 32.600 -0.142 0.000 1.342 233 M HN 0.491 nan 8.290 nan 0.000 0.405 234 E N -0.132 120.029 120.200 -0.065 0.000 2.077 234 E HA -0.115 4.237 4.350 0.004 0.000 0.193 234 E C 1.801 178.391 176.600 -0.017 0.000 0.989 234 E CA 1.885 58.263 56.400 -0.035 0.000 0.800 234 E CB -0.460 29.219 29.700 -0.036 0.000 0.746 234 E HN 0.518 nan 8.360 nan 0.000 0.452 235 A N 0.327 123.132 122.820 -0.025 0.000 1.902 235 A HA -0.141 4.181 4.320 0.004 0.000 0.217 235 A C 1.550 179.144 177.584 0.017 0.000 1.181 235 A CA 1.959 53.991 52.037 -0.008 0.000 0.623 235 A CB -0.251 18.737 19.000 -0.020 0.000 0.818 235 A HN 0.307 nan 8.150 nan 0.000 0.443 236 D N -1.936 118.476 120.400 0.019 0.000 2.479 236 D HA 0.099 4.741 4.640 0.004 0.000 0.221 236 D C 1.580 178.007 176.300 0.213 0.000 1.104 236 D CA -0.034 54.023 54.000 0.095 0.000 0.849 236 D CB 0.093 40.928 40.800 0.059 0.000 1.072 236 D HN 0.282 nan 8.370 nan 0.000 0.502 237 L N 1.237 122.530 121.223 0.117 0.000 1.976 237 L HA -0.079 4.264 4.340 0.004 0.000 0.209 237 L C 1.993 178.977 176.870 0.191 0.000 1.071 237 L CA 1.864 56.814 54.840 0.183 0.000 0.746 237 L CB -0.750 41.354 42.059 0.076 0.000 0.890 237 L HN -0.185 nan 8.230 nan 0.000 0.432 238 S N -0.228 115.545 115.700 0.122 0.000 2.382 238 S HA -0.189 4.284 4.470 0.004 0.000 0.228 238 S C 1.934 176.604 174.600 0.116 0.000 1.027 238 S CA 1.524 59.791 58.200 0.112 0.000 0.991 238 S CB -0.679 62.572 63.200 0.085 0.000 0.823 238 S HN 0.553 nan 8.310 nan 0.000 0.469 239 L N 1.616 122.911 121.223 0.121 0.000 1.989 239 L HA -0.121 4.222 4.340 0.004 0.000 0.211 239 L C 2.375 179.325 176.870 0.133 0.000 1.071 239 L CA 1.841 56.768 54.840 0.146 0.000 0.749 239 L CB -1.046 41.075 42.059 0.103 0.000 0.890 239 L HN 0.399 nan 8.230 nan 0.000 0.431 240 G N -0.104 108.685 108.800 -0.019 0.000 2.440 240 G HA2 -0.260 3.703 3.960 0.004 0.000 0.218 240 G HA3 -0.260 3.703 3.960 0.004 0.000 0.218 240 G C 1.556 176.401 174.900 -0.091 0.000 1.154 240 G CA 1.092 46.004 45.100 -0.314 0.000 0.767 240 G HN 0.409 nan 8.290 nan 0.000 0.552 241 L N 0.536 121.786 121.223 0.044 0.000 2.056 241 L HA -0.011 4.331 4.340 0.004 0.000 0.207 241 L C 3.385 180.277 176.870 0.037 0.000 1.078 241 L CA 1.003 55.905 54.840 0.104 0.000 0.749 241 L CB -0.284 41.889 42.059 0.190 0.000 0.901 241 L HN 0.311 nan 8.230 nan 0.000 0.433 242 A N -1.121 121.721 122.820 0.036 0.000 1.898 242 A HA -0.205 4.117 4.320 0.004 0.000 0.216 242 A C 2.139 179.630 177.584 -0.155 0.000 1.181 242 A CA 1.228 53.236 52.037 -0.049 0.000 0.620 242 A CB -0.756 18.224 19.000 -0.034 0.000 0.819 242 A HN 0.423 nan 8.150 nan 0.000 0.442 243 H N -0.884 118.108 119.070 -0.131 0.000 2.353 243 H HA -0.128 4.430 4.556 0.004 0.000 0.300 243 H C 2.160 177.361 175.328 -0.211 0.000 1.090 243 H CA 1.679 57.637 56.048 -0.149 0.000 1.327 243 H CB -0.082 29.603 29.762 -0.127 0.000 1.383 243 H HN 0.754 nan 8.280 nan 0.000 0.508 244 E N 0.974 121.110 120.200 -0.106 0.000 2.058 244 E HA -0.172 4.181 4.350 0.004 0.000 0.194 244 E C 2.422 178.667 176.600 -0.592 0.000 0.997 244 E CA 1.014 57.286 56.400 -0.214 0.000 0.801 244 E CB 0.011 29.653 29.700 -0.097 0.000 0.746 244 E HN 0.382 nan 8.360 nan 0.000 0.450 245 A N 1.178 123.478 122.820 -0.868 0.000 1.883 245 A HA -0.173 4.149 4.320 0.004 0.000 0.217 245 A C 2.259 179.308 177.584 -0.891 0.000 1.186 245 A CA 1.307 52.397 52.037 -1.578 0.000 0.624 245 A CB -0.773 17.659 19.000 -0.947 0.000 0.822 245 A HN 0.339 nan 8.150 nan 0.000 0.444 246 L N -0.834 120.103 121.223 -0.477 0.000 2.012 246 L HA -0.253 4.090 4.340 0.004 0.000 0.210 246 L C 3.133 179.865 176.870 -0.229 0.000 1.073 246 L CA 1.285 55.948 54.840 -0.294 0.000 0.748 246 L CB -0.523 41.399 42.059 -0.229 0.000 0.891 246 L HN 0.466 nan 8.230 nan 0.000 0.431 247 A N -0.363 122.335 122.820 -0.204 0.000 1.933 247 A HA -0.162 4.160 4.320 0.004 0.000 0.218 247 A C 2.482 179.997 177.584 -0.115 0.000 1.175 247 A CA 1.690 53.656 52.037 -0.118 0.000 0.628 247 A CB -0.665 18.299 19.000 -0.061 0.000 0.814 247 A HN 0.437 nan 8.150 nan 0.000 0.444 248 A N -0.068 122.636 122.820 -0.194 0.000 1.898 248 A HA -0.056 4.267 4.320 0.004 0.000 0.216 248 A C 2.079 179.665 177.584 0.004 0.000 1.181 248 A CA 1.485 53.490 52.037 -0.052 0.000 0.620 248 A CB -0.590 18.418 19.000 0.014 0.000 0.819 248 A HN 0.481 nan 8.150 nan 0.000 0.442 249 I N -0.315 120.199 120.570 -0.092 0.000 2.361 249 I HA -0.226 3.947 4.170 0.004 0.000 0.251 249 I C 2.062 178.174 176.117 -0.009 0.000 1.133 249 I CA 1.630 62.927 61.300 -0.006 0.000 1.413 249 I CB -0.316 37.653 38.000 -0.051 0.000 1.073 249 I HN 0.289 nan 8.210 nan 0.000 0.424 250 D N 0.619 120.995 120.400 -0.041 0.000 2.218 250 D HA -0.055 4.587 4.640 0.004 0.000 0.204 250 D C 1.216 177.508 176.300 -0.013 0.000 0.976 250 D CA 0.611 54.595 54.000 -0.027 0.000 0.853 250 D CB 0.052 40.830 40.800 -0.038 0.000 0.939 250 D HN 0.103 nan 8.370 nan 0.000 0.481 251 L N 0.000 121.218 121.223 -0.008 0.000 2.949 251 L HA 0.000 4.342 4.340 0.004 0.000 0.249 251 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 251 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 251 L HN 0.000 nan 8.230 nan 0.000 0.502