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 25c8_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LVKPGASVKL ScTASGFNIK DTYMHWVKQK PEQGLEWIAQ DATA SEQUENCE IPANGNTKYD PKFQGKATIT ADTSSNTAYL HLTSEDSAVY YcAADPPYYG DATA SEQUENCE DYWGQGTTLT VSSAKTTPPS VYPLAPGSAA XXQTNSMVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVPSSXTWP DATA SEQUENCE XSETVTXcNV AHPASSTKVD KKIXXV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.636 176.600 0.060 0.000 1.382 1 E CA 0.000 56.438 56.400 0.064 0.000 0.976 1 E CB 0.000 29.737 29.700 0.062 0.000 0.812 2 V N 5.037 124.993 119.914 0.070 0.000 2.585 2 V HA 0.329 4.450 4.120 0.002 0.000 0.296 2 V C 0.188 176.255 176.094 -0.044 0.000 1.035 2 V CA 0.634 62.921 62.300 -0.021 0.000 1.084 2 V CB 0.597 32.297 31.823 -0.205 0.000 0.953 2 V HN 0.697 nan 8.190 nan 0.000 0.483 3 Q N 4.395 124.175 119.800 -0.033 0.000 2.527 3 Q HA 0.614 4.955 4.340 0.002 0.000 0.280 3 Q C -2.101 173.920 176.000 0.035 0.000 0.977 3 Q CA -1.022 54.808 55.803 0.046 0.000 0.837 3 Q CB 1.854 30.640 28.738 0.079 0.000 1.454 3 Q HN 0.521 nan 8.270 nan 0.000 0.387 4 L N 2.083 123.363 121.223 0.094 0.000 2.280 4 L HA 0.466 4.807 4.340 0.002 0.000 0.287 4 L C -0.682 176.216 176.870 0.045 0.000 1.023 4 L CA -0.736 54.134 54.840 0.049 0.000 0.819 4 L CB 1.713 43.823 42.059 0.085 0.000 1.212 4 L HN 0.682 nan 8.230 nan 0.000 0.420 5 Q N 3.186 122.988 119.800 0.003 0.000 2.325 5 Q HA 0.339 4.680 4.340 0.002 0.000 0.262 5 Q C -1.061 174.954 176.000 0.026 0.000 0.968 5 Q CA -0.199 55.618 55.803 0.022 0.000 0.877 5 Q CB 1.522 30.262 28.738 0.005 0.000 1.253 5 Q HN 0.460 nan 8.270 nan 0.000 0.448 6 Q N 1.055 120.896 119.800 0.068 0.000 2.248 6 Q HA 0.549 4.891 4.340 0.002 0.000 0.263 6 Q C -0.291 175.769 176.000 0.101 0.000 1.007 6 Q CA -0.847 55.023 55.803 0.111 0.000 0.877 6 Q CB 1.671 30.510 28.738 0.168 0.000 1.315 6 Q HN 0.835 nan 8.270 nan 0.000 0.454 7 S N -0.036 115.734 115.700 0.116 0.000 2.596 7 S HA 0.337 4.809 4.470 0.002 0.000 0.260 7 S C 0.583 175.224 174.600 0.069 0.000 1.336 7 S CA -0.563 57.686 58.200 0.081 0.000 0.993 7 S CB 0.288 63.536 63.200 0.079 0.000 0.923 7 S HN 0.719 nan 8.310 nan 0.000 0.567 8 G N -0.436 108.391 108.800 0.045 0.000 2.651 8 G HA2 0.489 4.451 3.960 0.002 0.000 0.260 8 G HA3 0.489 4.451 3.960 0.002 0.000 0.260 8 G C 0.192 175.108 174.900 0.025 0.000 1.216 8 G CA -0.508 44.612 45.100 0.033 0.000 0.913 8 G HN 1.197 nan 8.290 nan 0.000 0.535 9 A N -0.083 122.748 122.820 0.017 0.000 2.531 9 A HA 0.406 4.728 4.320 0.002 0.000 0.236 9 A C 0.360 177.945 177.584 0.002 0.000 1.062 9 A CA 0.338 52.382 52.037 0.011 0.000 0.760 9 A CB 0.145 19.145 19.000 -0.000 0.000 0.995 9 A HN 0.526 nan 8.150 nan 0.000 0.501 10 E N 0.629 120.830 120.200 0.002 0.000 2.199 10 E HA 0.489 4.840 4.350 0.002 0.000 0.269 10 E C -1.546 175.061 176.600 0.011 0.000 0.899 10 E CA -0.713 55.683 56.400 -0.006 0.000 0.772 10 E CB 2.045 31.724 29.700 -0.036 0.000 1.155 10 E HN 0.456 nan 8.360 nan 0.000 0.408 11 L N 3.410 124.645 121.223 0.020 0.000 2.377 11 L HA 0.368 4.709 4.340 0.002 0.000 0.270 11 L C -1.483 175.422 176.870 0.059 0.000 0.991 11 L CA -0.651 54.223 54.840 0.056 0.000 0.851 11 L CB 1.336 43.429 42.059 0.057 0.000 1.218 11 L HN 0.236 nan 8.230 nan 0.000 0.420 12 V N 3.700 123.650 119.914 0.059 0.000 2.960 12 V HA 0.614 4.735 4.120 0.002 0.000 0.315 12 V C -0.139 175.985 176.094 0.050 0.000 1.087 12 V CA -1.084 61.237 62.300 0.035 0.000 0.982 12 V CB 2.151 33.970 31.823 -0.008 0.000 1.039 12 V HN 0.501 nan 8.190 nan 0.000 0.437 13 K N 2.116 122.533 120.400 0.029 0.000 2.118 13 K HA 0.463 4.784 4.320 0.002 0.000 0.267 13 K C -2.641 173.962 176.600 0.005 0.000 0.991 13 K CA -1.850 54.449 56.287 0.020 0.000 0.916 13 K CB 1.450 33.956 32.500 0.009 0.000 1.041 13 K HN 0.352 nan 8.250 nan 0.000 0.455 14 P HA -0.027 nan 4.420 nan 0.000 0.267 14 P C 0.730 178.024 177.300 -0.010 0.000 1.200 14 P CA 0.669 63.767 63.100 -0.004 0.000 0.772 14 P CB 0.436 32.132 31.700 -0.006 0.000 0.855 15 G N 0.275 109.068 108.800 -0.013 0.000 2.268 15 G HA2 -0.196 3.766 3.960 0.002 0.000 0.240 15 G HA3 -0.196 3.766 3.960 0.002 0.000 0.240 15 G C 0.511 175.399 174.900 -0.019 0.000 1.010 15 G CA 0.185 45.277 45.100 -0.015 0.000 0.618 15 G HN 0.862 nan 8.290 nan 0.000 0.516 16 A N -0.098 122.708 122.820 -0.024 0.000 2.249 16 A HA 0.901 5.223 4.320 0.002 0.000 0.281 16 A C 0.782 178.330 177.584 -0.061 0.000 1.127 16 A CA 1.046 53.064 52.037 -0.031 0.000 0.833 16 A CB 0.804 19.789 19.000 -0.026 0.000 1.140 16 A HN 2.053 nan 8.150 nan 0.000 0.502 17 S N -1.899 113.753 115.700 -0.080 0.000 2.632 17 S HA 0.762 5.233 4.470 0.002 0.000 0.289 17 S C -1.049 173.436 174.600 -0.191 0.000 1.115 17 S CA -0.476 57.623 58.200 -0.169 0.000 0.889 17 S CB 1.436 64.540 63.200 -0.159 0.000 1.116 17 S HN 1.815 nan 8.310 nan 0.000 0.486 18 V N 0.602 120.324 119.914 -0.319 0.000 2.969 18 V HA 0.692 4.813 4.120 0.002 0.000 0.304 18 V C -1.644 174.262 176.094 -0.314 0.000 1.192 18 V CA -0.673 61.480 62.300 -0.245 0.000 0.962 18 V CB 2.299 33.999 31.823 -0.205 0.000 1.045 18 V HN 1.121 nan 8.190 nan 0.000 0.428 19 K N 5.731 126.034 120.400 -0.162 0.000 2.394 19 K HA 0.707 5.028 4.320 0.002 0.000 0.260 19 K C -1.276 175.271 176.600 -0.087 0.000 0.967 19 K CA -0.508 55.717 56.287 -0.103 0.000 0.855 19 K CB 1.212 33.738 32.500 0.044 0.000 1.101 19 K HN 0.673 nan 8.250 nan 0.000 0.433 20 L N 2.718 123.825 121.223 -0.193 0.000 2.343 20 L HA 0.506 4.848 4.340 0.002 0.000 0.275 20 L C 0.111 177.025 176.870 0.073 0.000 1.056 20 L CA -0.824 53.930 54.840 -0.144 0.000 0.804 20 L CB 1.662 43.476 42.059 -0.409 0.000 1.203 20 L HN 0.710 nan 8.230 nan 0.000 0.440 21 S N 0.811 116.634 115.700 0.206 0.000 2.568 21 S HA 0.630 5.102 4.470 0.002 0.000 0.293 21 S C -0.983 173.743 174.600 0.211 0.000 1.089 21 S CA -0.762 57.555 58.200 0.195 0.000 0.945 21 S CB 2.018 65.285 63.200 0.112 0.000 1.077 21 S HN 0.755 nan 8.310 nan 0.000 0.485 22 c N 3.014 121.639 118.600 0.041 0.000 2.432 22 c HA 0.758 5.330 4.570 0.002 0.000 0.334 22 c C -0.495 173.493 174.090 -0.169 0.000 1.155 22 c CA -0.007 56.283 56.329 -0.065 0.000 1.335 22 c CB 0.033 42.398 42.510 -0.242 0.000 1.964 22 c HN 0.969 nan 8.230 nan 0.000 0.444 23 T N 5.256 119.731 114.554 -0.131 0.000 2.770 23 T HA 0.665 5.016 4.350 0.002 0.000 0.283 23 T C 0.177 174.766 174.700 -0.186 0.000 0.988 23 T CA -0.095 61.907 62.100 -0.163 0.000 0.957 23 T CB 1.354 70.153 68.868 -0.116 0.000 0.930 23 T HN 1.043 nan 8.240 nan 0.000 0.443 24 A N 3.102 125.744 122.820 -0.297 0.000 2.310 24 A HA 0.751 5.072 4.320 0.002 0.000 0.299 24 A C 0.363 177.690 177.584 -0.429 0.000 1.147 24 A CA -0.692 51.068 52.037 -0.463 0.000 0.818 24 A CB 0.398 18.818 19.000 -0.967 0.000 1.096 24 A HN 0.887 nan 8.150 nan 0.000 0.495 25 S N 0.727 116.223 115.700 -0.340 0.000 2.571 25 S HA 0.713 5.184 4.470 0.002 0.000 0.284 25 S C 0.378 174.898 174.600 -0.134 0.000 1.128 25 S CA 0.177 58.252 58.200 -0.209 0.000 0.970 25 S CB 1.325 64.463 63.200 -0.104 0.000 1.039 25 S HN 2.577 nan 8.310 nan 0.000 0.485 26 G N 1.283 110.046 108.800 -0.062 0.000 2.231 26 G HA2 -0.020 3.942 3.960 0.002 0.000 0.206 26 G HA3 -0.020 3.942 3.960 0.002 0.000 0.206 26 G C -0.238 174.838 174.900 0.294 0.000 0.996 26 G CA 0.213 45.381 45.100 0.113 0.000 0.645 26 G HN 1.969 nan 8.290 nan 0.000 0.498 27 F N -0.841 119.084 119.950 -0.042 0.000 2.741 27 F HA 0.743 5.271 4.527 0.002 0.000 0.311 27 F C -1.346 174.395 175.800 -0.099 0.000 1.149 27 F CA -1.920 56.034 58.000 -0.078 0.000 0.930 27 F CB 0.334 39.145 39.000 -0.314 0.000 1.312 27 F HN -0.093 nan 8.300 nan 0.000 0.450 28 N N 2.350 121.033 118.700 -0.029 0.000 2.438 28 N HA 0.350 5.091 4.740 0.002 0.000 0.282 28 N C 1.169 176.643 175.510 -0.060 0.000 1.037 28 N CA -0.399 52.573 53.050 -0.130 0.000 0.942 28 N CB 1.930 40.394 38.487 -0.038 0.000 1.136 28 N HN 0.917 nan 8.380 nan 0.000 0.481 29 I N 0.157 120.612 120.570 -0.192 0.000 2.700 29 I HA -0.167 4.004 4.170 0.002 0.000 0.261 29 I C 1.882 177.977 176.117 -0.035 0.000 1.219 29 I CA 1.134 62.400 61.300 -0.057 0.000 1.463 29 I CB -0.119 37.800 38.000 -0.135 0.000 1.092 29 I HN 0.437 nan 8.210 nan 0.000 0.452 30 K N 0.907 121.274 120.400 -0.055 0.000 2.439 30 K HA -0.114 4.208 4.320 0.002 0.000 0.197 30 K C 0.483 177.035 176.600 -0.080 0.000 1.041 30 K CA 1.342 57.588 56.287 -0.067 0.000 0.970 30 K CB -0.185 32.284 32.500 -0.051 0.000 0.773 30 K HN 0.362 nan 8.250 nan 0.000 0.479 31 D N 0.651 121.025 120.400 -0.044 0.000 2.340 31 D HA 0.038 4.680 4.640 0.002 0.000 0.217 31 D C 0.313 176.551 176.300 -0.102 0.000 1.081 31 D CA 0.299 54.263 54.000 -0.059 0.000 0.842 31 D CB 0.997 41.787 40.800 -0.017 0.000 0.934 31 D HN 0.239 nan 8.370 nan 0.000 0.511 32 T N -1.481 112.997 114.554 -0.126 0.000 2.572 32 T HA 0.406 4.757 4.350 0.002 0.000 0.274 32 T C -1.777 172.737 174.700 -0.310 0.000 0.949 32 T CA -0.465 61.543 62.100 -0.152 0.000 1.126 32 T CB 0.566 69.401 68.868 -0.056 0.000 1.478 32 T HN -0.243 nan 8.240 nan 0.000 0.492 33 Y N 0.876 121.161 120.300 -0.025 0.000 2.409 33 Y HA 0.691 5.241 4.550 0.001 0.000 0.343 33 Y C 0.190 175.983 175.900 -0.178 0.000 0.973 33 Y CA -1.052 56.983 58.100 -0.108 0.000 1.064 33 Y CB 1.844 40.253 38.460 -0.085 0.000 1.207 33 Y HN 0.340 nan 8.280 nan 0.000 0.452 34 M N 4.067 123.580 119.600 -0.145 0.000 2.364 34 M HA 0.397 4.878 4.480 0.002 0.000 0.334 34 M C -0.656 175.424 176.300 -0.367 0.000 1.107 34 M CA -0.449 54.738 55.300 -0.188 0.000 0.988 34 M CB 1.299 33.823 32.600 -0.127 0.000 1.673 34 M HN 0.741 nan 8.290 nan 0.000 0.441 35 H N 0.257 119.244 119.070 -0.138 0.000 2.907 35 H HA 0.478 5.036 4.556 0.003 0.000 0.361 35 H C -1.538 173.582 175.328 -0.347 0.000 1.194 35 H CA -0.499 55.494 56.048 -0.092 0.000 1.152 35 H CB 1.919 31.735 29.762 0.091 0.000 1.867 35 H HN 0.680 nan 8.280 nan 0.000 0.561 36 W N 0.853 122.158 121.300 0.007 0.000 2.781 36 W HA 0.483 5.144 4.660 0.002 0.000 0.333 36 W C -0.957 175.500 176.519 -0.103 0.000 1.047 36 W CA -0.485 56.830 57.345 -0.049 0.000 1.236 36 W CB 1.886 31.306 29.460 -0.067 0.000 1.394 36 W HN 0.153 nan 8.180 nan 0.000 0.466 37 V N 3.505 123.539 119.914 0.201 0.000 2.769 37 V HA 0.504 4.625 4.120 0.002 0.000 0.312 37 V C -0.353 175.842 176.094 0.169 0.000 1.061 37 V CA -1.435 60.961 62.300 0.160 0.000 0.931 37 V CB 1.867 33.783 31.823 0.155 0.000 1.010 37 V HN 0.395 nan 8.190 nan 0.000 0.433 38 K N 3.160 123.581 120.400 0.035 0.000 2.270 38 K HA 0.636 4.957 4.320 0.002 0.000 0.255 38 K C -1.052 175.539 176.600 -0.016 0.000 0.936 38 K CA -0.611 55.546 56.287 -0.216 0.000 0.809 38 K CB 1.929 34.225 32.500 -0.340 0.000 1.131 38 K HN 0.788 nan 8.250 nan 0.000 0.427 39 Q N 4.251 124.008 119.800 -0.070 0.000 2.337 39 Q HA 0.237 4.579 4.340 0.002 0.000 0.264 39 Q C -1.241 174.760 176.000 0.003 0.000 1.007 39 Q CA -0.725 55.114 55.803 0.060 0.000 0.727 39 Q CB 1.340 30.204 28.738 0.210 0.000 1.256 39 Q HN 0.441 nan 8.270 nan 0.000 0.467 40 K N 3.896 124.315 120.400 0.031 0.000 2.258 40 K HA 0.287 4.609 4.320 0.002 0.000 0.264 40 K C -2.277 174.357 176.600 0.057 0.000 1.007 40 K CA -1.660 54.651 56.287 0.040 0.000 0.941 40 K CB 0.461 32.995 32.500 0.057 0.000 0.966 40 K HN 0.528 nan 8.250 nan 0.000 0.480 41 P HA -0.147 nan 4.420 nan 0.000 0.261 41 P C -0.573 176.767 177.300 0.068 0.000 1.165 41 P CA 0.744 63.887 63.100 0.072 0.000 0.759 41 P CB 0.201 31.953 31.700 0.088 0.000 0.772 42 E N -0.367 119.873 120.200 0.066 0.000 2.365 42 E HA -0.274 4.077 4.350 0.002 0.000 0.237 42 E C 0.376 177.010 176.600 0.056 0.000 1.238 42 E CA 0.991 57.427 56.400 0.060 0.000 0.718 42 E CB -0.625 29.110 29.700 0.058 0.000 1.218 42 E HN 0.576 nan 8.360 nan 0.000 0.387 43 Q N -1.159 118.678 119.800 0.061 0.000 3.226 43 Q HA 0.651 4.993 4.340 0.002 0.000 0.276 43 Q C 0.646 176.686 176.000 0.066 0.000 1.029 43 Q CA -0.045 55.794 55.803 0.060 0.000 0.854 43 Q CB 1.024 29.799 28.738 0.062 0.000 1.567 43 Q HN 0.189 nan 8.270 nan 0.000 0.481 44 G N -0.251 108.592 108.800 0.072 0.000 2.671 44 G HA2 0.635 4.596 3.960 0.002 0.000 0.275 44 G HA3 0.635 4.596 3.960 0.002 0.000 0.275 44 G C -0.919 174.048 174.900 0.113 0.000 1.368 44 G CA -0.571 44.577 45.100 0.081 0.000 1.044 44 G HN 0.270 nan 8.290 nan 0.000 0.543 45 L N -0.051 121.250 121.223 0.130 0.000 2.317 45 L HA 0.512 4.853 4.340 0.002 0.000 0.281 45 L C -0.430 176.562 176.870 0.203 0.000 1.024 45 L CA -0.447 54.504 54.840 0.185 0.000 0.810 45 L CB 1.813 44.000 42.059 0.213 0.000 1.240 45 L HN 0.484 nan 8.230 nan 0.000 0.427 46 E N 1.910 122.249 120.200 0.232 0.000 2.241 46 E HA 0.152 4.503 4.350 0.002 0.000 0.263 46 E C -1.619 175.162 176.600 0.302 0.000 0.882 46 E CA -0.690 55.883 56.400 0.288 0.000 0.769 46 E CB 2.169 32.071 29.700 0.337 0.000 1.185 46 E HN 0.440 nan 8.360 nan 0.000 0.415 47 W N 5.287 126.676 121.300 0.148 0.000 2.253 47 W HA 0.245 4.906 4.660 0.001 0.000 0.322 47 W C -0.352 176.233 176.519 0.109 0.000 1.342 47 W CA 0.027 57.427 57.345 0.091 0.000 1.218 47 W CB 0.411 29.902 29.460 0.052 0.000 1.205 47 W HN 0.637 nan 8.180 nan 0.000 0.551 48 I N 4.234 124.349 120.570 -0.759 0.000 2.962 48 I HA 0.361 4.532 4.170 0.002 0.000 0.246 48 I C 1.037 176.436 176.117 -1.197 0.000 1.091 48 I CA 0.325 61.044 61.300 -0.968 0.000 1.469 48 I CB -0.547 36.952 38.000 -0.834 0.000 1.324 48 I HN 0.483 nan 8.210 nan 0.000 0.461 49 A N 0.172 122.311 122.820 -1.136 0.000 2.609 49 A HA 0.669 4.991 4.320 0.002 0.000 0.291 49 A C -1.368 176.021 177.584 -0.324 0.000 1.096 49 A CA -0.385 51.114 52.037 -0.897 0.000 0.684 49 A CB 1.786 20.409 19.000 -0.628 0.000 1.282 49 A HN 0.209 nan 8.150 nan 0.000 0.412 50 Q N 0.829 120.616 119.800 -0.021 0.000 2.397 50 Q HA 0.818 5.159 4.340 0.002 0.000 0.275 50 Q C -1.558 174.409 176.000 -0.057 0.000 1.090 50 Q CA -0.515 55.354 55.803 0.110 0.000 0.809 50 Q CB 1.948 30.969 28.738 0.472 0.000 1.362 50 Q HN 0.885 nan 8.270 nan 0.000 0.431 51 I N 2.110 122.634 120.570 -0.078 0.000 3.939 51 I HA 0.534 4.705 4.170 0.002 0.000 0.268 51 I C -2.416 173.730 176.117 0.050 0.000 1.087 51 I CA -2.014 59.288 61.300 0.004 0.000 1.350 51 I CB 2.706 40.709 38.000 0.005 0.000 1.285 51 I HN 0.592 nan 8.210 nan 0.000 0.417 52 P HA 0.342 nan 4.420 nan 0.000 0.507 52 P C -0.077 177.192 177.300 -0.052 0.000 1.183 52 P CA 0.290 63.357 63.100 -0.054 0.000 2.191 52 P CB 1.149 32.812 31.700 -0.061 0.000 1.307 53 A N 1.441 124.212 122.820 -0.082 0.000 1.970 53 A HA -0.083 4.238 4.320 0.002 0.000 0.216 53 A C 1.468 179.033 177.584 -0.030 0.000 1.170 53 A CA 2.017 54.018 52.037 -0.061 0.000 0.645 53 A CB -0.913 18.036 19.000 -0.084 0.000 0.816 53 A HN 0.309 nan 8.150 nan 0.000 0.447 54 N N -3.617 115.071 118.700 -0.020 0.000 2.118 54 N HA 0.271 5.012 4.740 0.002 0.000 0.226 54 N C 0.805 176.326 175.510 0.018 0.000 1.305 54 N CA 0.872 53.924 53.050 0.003 0.000 0.890 54 N CB -0.131 38.363 38.487 0.012 0.000 1.118 54 N HN 0.656 nan 8.380 nan 0.000 0.511 55 G N 0.155 108.966 108.800 0.018 0.000 2.168 55 G HA2 -0.321 3.641 3.960 0.002 0.000 0.263 55 G HA3 -0.321 3.641 3.960 0.002 0.000 0.263 55 G C -0.551 174.380 174.900 0.051 0.000 0.977 55 G CA 0.075 45.196 45.100 0.035 0.000 0.659 55 G HN 0.446 nan 8.290 nan 0.000 0.533 56 N N 1.298 120.031 118.700 0.056 0.000 2.518 56 N HA 0.508 5.250 4.740 0.002 0.000 0.266 56 N C 0.634 176.188 175.510 0.073 0.000 1.196 56 N CA 1.046 54.141 53.050 0.075 0.000 0.947 56 N CB 1.236 39.776 38.487 0.087 0.000 1.098 56 N HN 0.654 nan 8.380 nan 0.000 0.450 57 T N -1.479 113.115 114.554 0.067 0.000 2.916 57 T HA 0.635 4.987 4.350 0.002 0.000 0.292 57 T C -0.409 174.290 174.700 -0.002 0.000 1.055 57 T CA -0.944 61.145 62.100 -0.018 0.000 1.009 57 T CB 2.108 70.922 68.868 -0.090 0.000 1.118 57 T HN 0.235 nan 8.240 nan 0.000 0.497 58 K N 0.821 121.162 120.400 -0.099 0.000 2.427 58 K HA 0.579 4.900 4.320 0.002 0.000 0.252 58 K C -1.826 174.710 176.600 -0.107 0.000 0.931 58 K CA -0.736 55.612 56.287 0.101 0.000 0.793 58 K CB 2.125 34.817 32.500 0.320 0.000 1.211 58 K HN 0.638 nan 8.250 nan 0.000 0.426 59 Y N 0.121 120.556 120.300 0.225 0.000 2.512 59 Y HA 0.153 4.704 4.550 0.002 0.000 0.348 59 Y C -0.239 175.776 175.900 0.192 0.000 0.990 59 Y CA -0.994 57.135 58.100 0.047 0.000 1.033 59 Y CB 1.649 40.144 38.460 0.059 0.000 1.259 59 Y HN 0.516 nan 8.280 nan 0.000 0.461 60 D N 4.495 125.067 120.400 0.286 0.000 2.348 60 D HA 0.113 4.755 4.640 0.002 0.000 0.253 60 D C -1.641 174.861 176.300 0.337 0.000 1.161 60 D CA -1.974 52.299 54.000 0.455 0.000 0.876 60 D CB 1.647 42.771 40.800 0.540 0.000 1.160 60 D HN 0.250 nan 8.370 nan 0.000 0.459 61 P HA -0.192 nan 4.420 nan 0.000 0.219 61 P C 0.789 178.119 177.300 0.051 0.000 1.144 61 P CA 1.215 64.397 63.100 0.136 0.000 0.806 61 P CB 0.375 32.140 31.700 0.107 0.000 0.771 62 K N -1.187 119.204 120.400 -0.015 0.000 2.211 62 K HA -0.047 4.274 4.320 0.002 0.000 0.203 62 K C 0.905 177.286 176.600 -0.365 0.000 1.050 62 K CA 0.886 57.034 56.287 -0.232 0.000 0.945 62 K CB -0.424 31.846 32.500 -0.384 0.000 0.732 62 K HN 0.174 nan 8.250 nan 0.000 0.451 63 F N 2.138 122.113 119.950 0.041 0.000 2.987 63 F HA 0.125 4.652 4.527 0.000 0.000 0.302 63 F C -0.441 175.338 175.800 -0.035 0.000 1.221 63 F CA -0.987 57.023 58.000 0.015 0.000 1.307 63 F CB -0.429 38.592 39.000 0.035 0.000 1.108 63 F HN -0.117 nan 8.300 nan 0.000 0.521 64 Q N 0.061 119.887 119.800 0.043 0.000 2.317 64 Q HA 0.246 4.587 4.340 0.002 0.000 0.286 64 Q C 1.181 177.152 176.000 -0.048 0.000 1.198 64 Q CA 0.643 56.440 55.803 -0.011 0.000 0.973 64 Q CB -0.557 28.171 28.738 -0.016 0.000 1.207 64 Q HN 0.557 nan 8.270 nan 0.000 0.416 65 G N 2.174 110.891 108.800 -0.138 0.000 2.412 65 G HA2 -0.347 3.614 3.960 0.002 0.000 0.297 65 G HA3 -0.347 3.614 3.960 0.002 0.000 0.297 65 G C 0.474 175.333 174.900 -0.068 0.000 0.965 65 G CA 0.764 45.774 45.100 -0.150 0.000 1.134 65 G HN 0.623 nan 8.290 nan 0.000 0.511 66 K N -1.151 119.229 120.400 -0.033 0.000 2.511 66 K HA 0.465 4.787 4.320 0.002 0.000 0.206 66 K C 1.071 177.679 176.600 0.012 0.000 1.333 66 K CA 0.645 56.940 56.287 0.013 0.000 0.957 66 K CB 0.786 33.320 32.500 0.057 0.000 1.172 66 K HN 0.601 nan 8.250 nan 0.000 0.547 67 A N 1.184 124.007 122.820 0.006 0.000 2.330 67 A HA 0.590 4.912 4.320 0.002 0.000 0.327 67 A C -0.816 176.778 177.584 0.016 0.000 1.155 67 A CA -0.259 51.782 52.037 0.008 0.000 0.803 67 A CB 1.383 20.399 19.000 0.027 0.000 1.208 67 A HN 0.006 nan 8.150 nan 0.000 0.477 68 T N 2.934 117.554 114.554 0.109 0.000 2.890 68 T HA 0.441 4.793 4.350 0.002 0.000 0.295 68 T C -0.626 174.205 174.700 0.219 0.000 0.993 68 T CA -0.035 62.175 62.100 0.183 0.000 0.979 68 T CB 0.726 69.639 68.868 0.075 0.000 0.967 68 T HN 0.582 nan 8.240 nan 0.000 0.441 69 I N 4.175 124.941 120.570 0.327 0.000 2.392 69 I HA 0.639 4.811 4.170 0.002 0.000 0.295 69 I C 0.101 176.328 176.117 0.182 0.000 0.985 69 I CA -0.051 61.362 61.300 0.188 0.000 1.221 69 I CB 1.061 39.111 38.000 0.083 0.000 1.366 69 I HN 0.768 nan 8.210 nan 0.000 0.467 70 T N 3.440 118.127 114.554 0.221 0.000 2.841 70 T HA 0.909 5.260 4.350 0.002 0.000 0.296 70 T C -0.898 173.981 174.700 0.298 0.000 1.166 70 T CA -0.847 61.378 62.100 0.208 0.000 1.007 70 T CB 1.897 70.848 68.868 0.137 0.000 1.253 70 T HN 0.783 nan 8.240 nan 0.000 0.511 71 A N 0.398 123.360 122.820 0.238 0.000 2.574 71 A HA 0.738 5.060 4.320 0.002 0.000 0.297 71 A C -1.871 175.824 177.584 0.184 0.000 1.062 71 A CA -0.778 51.381 52.037 0.204 0.000 0.686 71 A CB 1.866 20.914 19.000 0.079 0.000 1.285 71 A HN 0.979 nan 8.150 nan 0.000 0.403 72 D N 1.001 121.506 120.400 0.174 0.000 2.440 72 D HA 0.428 5.069 4.640 0.002 0.000 0.252 72 D C 1.295 177.618 176.300 0.038 0.000 1.180 72 D CA 0.353 54.430 54.000 0.128 0.000 0.894 72 D CB 1.191 42.117 40.800 0.211 0.000 1.111 72 D HN 0.532 nan 8.370 nan 0.000 0.544 73 T N 0.057 114.618 114.554 0.010 0.000 2.803 73 T HA -0.215 4.136 4.350 0.002 0.000 0.269 73 T C 1.814 176.498 174.700 -0.026 0.000 1.052 73 T CA 1.464 63.549 62.100 -0.024 0.000 1.136 73 T CB -0.373 68.481 68.868 -0.023 0.000 0.864 73 T HN 0.309 nan 8.240 nan 0.000 0.467 74 S N 2.553 118.251 115.700 -0.005 0.000 2.382 74 S HA -0.094 4.378 4.470 0.002 0.000 0.228 74 S C 2.174 176.766 174.600 -0.013 0.000 1.027 74 S CA 1.097 59.293 58.200 -0.007 0.000 0.991 74 S CB -0.667 62.536 63.200 0.006 0.000 0.823 74 S HN 0.762 nan 8.310 nan 0.000 0.469 75 S N 0.837 116.535 115.700 -0.004 0.000 2.540 75 S HA 0.280 4.751 4.470 0.002 0.000 0.218 75 S C 0.473 175.031 174.600 -0.069 0.000 0.977 75 S CA -0.053 58.137 58.200 -0.017 0.000 0.918 75 S CB -0.494 62.722 63.200 0.028 0.000 0.806 75 S HN 0.377 nan 8.310 nan 0.000 0.496 76 N N 1.301 119.947 118.700 -0.090 0.000 2.740 76 N HA -0.135 4.606 4.740 0.002 0.000 0.248 76 N C -1.211 174.183 175.510 -0.193 0.000 1.062 76 N CA 1.078 54.032 53.050 -0.161 0.000 0.704 76 N CB -1.649 36.715 38.487 -0.206 0.000 0.968 76 N HN 0.538 nan 8.380 nan 0.000 0.547 77 T N -0.310 114.141 114.554 -0.172 0.000 2.876 77 T HA 0.819 5.171 4.350 0.002 0.000 0.289 77 T C -0.270 174.202 174.700 -0.379 0.000 1.014 77 T CA 0.002 61.922 62.100 -0.300 0.000 0.986 77 T CB 1.855 70.503 68.868 -0.367 0.000 1.021 77 T HN 0.366 nan 8.240 nan 0.000 0.458 78 A N 2.484 125.068 122.820 -0.394 0.000 2.337 78 A HA 0.872 5.193 4.320 0.002 0.000 0.329 78 A C -1.621 175.864 177.584 -0.164 0.000 1.146 78 A CA -0.653 51.272 52.037 -0.186 0.000 0.800 78 A CB 0.733 19.692 19.000 -0.068 0.000 1.220 78 A HN 0.792 nan 8.150 nan 0.000 0.472 79 Y N 0.071 120.576 120.300 0.343 0.000 2.562 79 Y HA 0.684 5.236 4.550 0.003 0.000 0.343 79 Y C -0.461 175.479 175.900 0.067 0.000 1.025 79 Y CA -1.047 57.208 58.100 0.258 0.000 1.082 79 Y CB 2.119 40.634 38.460 0.092 0.000 1.264 79 Y HN 0.577 nan 8.280 nan 0.000 0.478 80 L N 2.654 123.716 121.223 -0.268 0.000 2.406 80 L HA 0.420 4.762 4.340 0.002 0.000 0.270 80 L C -1.259 175.377 176.870 -0.390 0.000 0.982 80 L CA -0.303 54.105 54.840 -0.720 0.000 0.843 80 L CB 0.822 41.729 42.059 -1.921 0.000 1.225 80 L HN 0.757 nan 8.230 nan 0.000 0.412 81 H N 6.033 124.941 119.070 -0.269 0.000 2.499 81 H HA 0.751 5.310 4.556 0.005 0.000 0.340 81 H C -1.700 173.506 175.328 -0.203 0.000 1.148 81 H CA -0.609 55.316 56.048 -0.204 0.000 1.215 81 H CB 1.690 31.378 29.762 -0.125 0.000 1.529 81 H HN 0.704 nan 8.280 nan 0.000 0.510 82 L N 3.289 124.490 121.223 -0.037 0.000 2.666 82 L HA 0.173 4.514 4.340 0.002 0.000 0.259 82 L C -0.358 176.511 176.870 -0.002 0.000 0.919 82 L CA -0.552 54.273 54.840 -0.025 0.000 0.927 82 L CB 2.339 44.373 42.059 -0.041 0.000 1.423 82 L HN 0.757 nan 8.230 nan 0.000 0.426 83 T N -2.721 111.842 114.554 0.016 0.000 2.858 83 T HA 0.336 4.688 4.350 0.002 0.000 0.285 83 T C 0.999 175.723 174.700 0.039 0.000 1.052 83 T CA 0.100 62.213 62.100 0.021 0.000 1.009 83 T CB 1.747 70.626 68.868 0.019 0.000 1.241 83 T HN 0.594 nan 8.240 nan 0.000 0.542 84 S N -0.394 115.328 115.700 0.037 0.000 2.447 84 S HA -0.071 4.401 4.470 0.002 0.000 0.233 84 S C 1.337 175.977 174.600 0.066 0.000 1.006 84 S CA 0.706 58.937 58.200 0.051 0.000 0.957 84 S CB -0.745 62.476 63.200 0.035 0.000 0.773 84 S HN 0.758 nan 8.310 nan 0.000 0.507 85 E N 1.034 121.270 120.200 0.060 0.000 2.418 85 E HA -0.070 4.282 4.350 0.002 0.000 0.197 85 E C 0.707 177.374 176.600 0.113 0.000 1.026 85 E CA 0.714 57.157 56.400 0.071 0.000 0.862 85 E CB -0.146 29.584 29.700 0.050 0.000 0.799 85 E HN 0.637 nan 8.360 nan 0.000 0.518 86 D N 0.602 121.077 120.400 0.125 0.000 2.333 86 D HA 0.017 4.659 4.640 0.002 0.000 0.208 86 D C 0.220 176.655 176.300 0.226 0.000 0.984 86 D CA 0.260 54.373 54.000 0.188 0.000 0.873 86 D CB 0.288 41.164 40.800 0.126 0.000 0.935 86 D HN -0.102 nan 8.370 nan 0.000 0.521 87 S N 0.644 116.440 115.700 0.161 0.000 2.537 87 S HA 0.457 4.928 4.470 0.002 0.000 0.286 87 S C 0.367 175.061 174.600 0.156 0.000 1.299 87 S CA -0.166 58.133 58.200 0.165 0.000 1.067 87 S CB 1.218 64.499 63.200 0.136 0.000 0.864 87 S HN 0.377 nan 8.310 nan 0.000 0.494 88 A N 2.837 125.761 122.820 0.173 0.000 2.343 88 A HA 0.527 4.849 4.320 0.002 0.000 0.296 88 A C -1.555 176.048 177.584 0.032 0.000 1.020 88 A CA -0.786 51.277 52.037 0.043 0.000 0.579 88 A CB 0.347 19.278 19.000 -0.116 0.000 1.441 88 A HN 0.561 nan 8.150 nan 0.000 0.552 89 V N 0.801 120.641 119.914 -0.123 0.000 2.394 89 V HA 0.532 4.653 4.120 0.002 0.000 0.282 89 V C -1.236 174.646 176.094 -0.353 0.000 1.031 89 V CA -0.137 62.056 62.300 -0.177 0.000 0.881 89 V CB 0.774 32.437 31.823 -0.267 0.000 0.982 89 V HN 0.640 nan 8.190 nan 0.000 0.451 90 Y N 4.184 124.389 120.300 -0.157 0.000 2.331 90 Y HA 0.609 5.161 4.550 0.002 0.000 0.338 90 Y C -0.402 175.540 175.900 0.069 0.000 0.992 90 Y CA -0.677 57.440 58.100 0.028 0.000 1.121 90 Y CB 1.337 39.855 38.460 0.097 0.000 1.184 90 Y HN 0.532 nan 8.280 nan 0.000 0.469 91 Y N 1.973 122.505 120.300 0.387 0.000 2.377 91 Y HA 0.514 5.065 4.550 0.002 0.000 0.339 91 Y C 0.211 176.068 175.900 -0.072 0.000 1.011 91 Y CA -1.454 56.786 58.100 0.233 0.000 1.093 91 Y CB 1.214 39.874 38.460 0.333 0.000 1.201 91 Y HN 0.699 nan 8.280 nan 0.000 0.455 92 c N 1.002 119.429 118.600 -0.288 0.000 2.358 92 c HA 1.006 5.577 4.570 0.002 0.000 0.342 92 c C -0.011 173.784 174.090 -0.491 0.000 1.234 92 c CA -0.730 55.066 56.329 -0.889 0.000 1.969 92 c CB 0.030 41.703 42.510 -1.395 0.000 2.346 92 c HN 1.010 nan 8.230 nan 0.000 0.525 93 A N 2.008 124.515 122.820 -0.523 0.000 2.486 93 A HA 0.929 5.250 4.320 0.002 0.000 0.300 93 A C -0.441 177.028 177.584 -0.192 0.000 1.048 93 A CA -0.023 51.700 52.037 -0.524 0.000 0.696 93 A CB 1.202 19.499 19.000 -1.171 0.000 1.278 93 A HN 2.229 nan 8.150 nan 0.000 0.405 94 A N 1.572 124.359 122.820 -0.054 0.000 2.337 94 A HA 0.689 5.010 4.320 0.002 0.000 0.329 94 A C -0.659 176.950 177.584 0.043 0.000 1.146 94 A CA -0.564 51.508 52.037 0.059 0.000 0.800 94 A CB 0.458 19.526 19.000 0.113 0.000 1.220 94 A HN 0.753 nan 8.150 nan 0.000 0.472 95 D N 1.981 122.437 120.400 0.093 0.000 2.382 95 D HA 0.319 4.961 4.640 0.002 0.000 0.240 95 D C -2.366 173.921 176.300 -0.023 0.000 1.146 95 D CA -0.863 53.178 54.000 0.068 0.000 0.897 95 D CB 0.254 41.155 40.800 0.169 0.000 1.197 95 D HN 0.185 nan 8.370 nan 0.000 0.432 96 P HA -0.038 nan 4.420 nan 0.000 0.255 96 P C -1.795 175.417 177.300 -0.146 0.000 1.161 96 P CA -0.601 62.458 63.100 -0.069 0.000 0.768 96 P CB 0.091 31.762 31.700 -0.047 0.000 0.746 97 P HA -0.075 nan 4.420 nan 0.000 0.222 97 P C -0.307 176.643 177.300 -0.584 0.000 1.153 97 P CA 1.449 64.163 63.100 -0.642 0.000 0.798 97 P CB 0.279 31.160 31.700 -1.366 0.000 0.796 98 Y N -2.051 118.245 120.300 -0.007 0.000 2.536 98 Y HA 0.330 4.882 4.550 0.003 0.000 0.347 98 Y C 0.088 176.041 175.900 0.088 0.000 1.000 98 Y CA -1.923 56.213 58.100 0.060 0.000 1.051 98 Y CB 0.489 38.991 38.460 0.070 0.000 1.259 98 Y HN -0.231 nan 8.280 nan 0.000 0.468 99 Y N 2.609 123.025 120.300 0.194 0.000 2.518 99 Y HA 0.391 4.942 4.550 0.002 0.000 0.337 99 Y C 0.651 176.604 175.900 0.088 0.000 1.261 99 Y CA -0.365 57.795 58.100 0.100 0.000 1.856 99 Y CB -0.622 37.882 38.460 0.074 0.000 1.798 99 Y HN 0.693 nan 8.280 nan 0.000 0.440 100 G N 3.540 112.236 108.800 -0.174 0.000 2.494 100 G HA2 0.129 4.091 3.960 0.002 0.000 0.270 100 G HA3 0.129 4.091 3.960 0.002 0.000 0.270 100 G C -0.565 174.160 174.900 -0.292 0.000 1.423 100 G CA -0.346 44.635 45.100 -0.198 0.000 1.055 100 G HN 0.634 nan 8.290 nan 0.000 0.536 101 D N -1.936 118.331 120.400 -0.223 0.000 2.433 101 D HA 0.358 5.000 4.640 0.002 0.000 0.255 101 D C -1.221 174.863 176.300 -0.360 0.000 1.226 101 D CA -0.296 53.601 54.000 -0.172 0.000 1.015 101 D CB 0.517 41.334 40.800 0.028 0.000 1.091 101 D HN 0.278 nan 8.370 nan 0.000 0.527 102 Y N -1.861 118.488 120.300 0.081 0.000 2.391 102 Y HA 0.426 4.977 4.550 0.002 0.000 0.341 102 Y C -0.889 175.114 175.900 0.170 0.000 0.965 102 Y CA -0.855 57.328 58.100 0.138 0.000 1.067 102 Y CB 1.647 40.138 38.460 0.051 0.000 1.199 102 Y HN 0.283 nan 8.280 nan 0.000 0.450 103 W N 1.468 122.824 121.300 0.094 0.000 2.736 103 W HA 0.688 5.350 4.660 0.004 0.000 0.335 103 W C 0.416 176.995 176.519 0.099 0.000 1.059 103 W CA -1.120 56.251 57.345 0.043 0.000 1.226 103 W CB 1.683 31.095 29.460 -0.080 0.000 1.416 103 W HN 0.689 nan 8.180 nan 0.000 0.505 104 G N 1.360 110.351 108.800 0.319 0.000 2.653 104 G HA2 0.158 4.120 3.960 0.002 0.000 0.265 104 G HA3 0.158 4.120 3.960 0.002 0.000 0.265 104 G C 0.741 175.859 174.900 0.363 0.000 1.237 104 G CA -0.357 44.900 45.100 0.262 0.000 0.946 104 G HN 0.560 nan 8.290 nan 0.000 0.522 105 Q N -0.361 119.598 119.800 0.266 0.000 2.436 105 Q HA 0.203 4.544 4.340 0.002 0.000 0.209 105 Q C 0.859 177.046 176.000 0.311 0.000 0.965 105 Q CA 1.042 56.999 55.803 0.257 0.000 0.910 105 Q CB -0.264 28.569 28.738 0.158 0.000 0.980 105 Q HN 1.772 nan 8.270 nan 0.000 0.491 106 G N 0.168 109.138 108.800 0.285 0.000 2.788 106 G HA2 -0.132 3.830 3.960 0.002 0.000 0.686 106 G HA3 -0.132 3.830 3.960 0.002 0.000 0.686 106 G C -0.917 173.995 174.900 0.020 0.000 1.147 106 G CA -0.253 44.836 45.100 -0.019 0.000 0.755 106 G HN 0.167 nan 8.290 nan 0.000 0.634 107 T N 2.240 116.809 114.554 0.024 0.000 2.815 107 T HA 0.632 4.983 4.350 0.002 0.000 0.289 107 T C 0.362 175.109 174.700 0.078 0.000 1.000 107 T CA -0.113 62.038 62.100 0.085 0.000 0.958 107 T CB 1.387 70.345 68.868 0.149 0.000 0.944 107 T HN 0.773 nan 8.240 nan 0.000 0.442 108 T N 4.262 118.844 114.554 0.048 0.000 2.780 108 T HA 0.452 4.804 4.350 0.002 0.000 0.294 108 T C -0.343 174.404 174.700 0.078 0.000 0.949 108 T CA -0.449 61.686 62.100 0.059 0.000 1.074 108 T CB 0.352 69.236 68.868 0.028 0.000 0.910 108 T HN 0.314 nan 8.240 nan 0.000 0.501 109 L N 4.098 125.401 121.223 0.132 0.000 2.333 109 L HA 0.605 4.947 4.340 0.002 0.000 0.280 109 L C -0.445 176.495 176.870 0.116 0.000 1.004 109 L CA -0.040 54.859 54.840 0.098 0.000 0.820 109 L CB 1.749 43.853 42.059 0.075 0.000 1.247 109 L HN 0.549 nan 8.230 nan 0.000 0.416 110 T N 4.740 119.350 114.554 0.094 0.000 2.809 110 T HA 0.564 4.915 4.350 0.002 0.000 0.284 110 T C -0.765 174.018 174.700 0.138 0.000 0.992 110 T CA -0.390 61.789 62.100 0.131 0.000 0.957 110 T CB 1.356 70.303 68.868 0.132 0.000 0.942 110 T HN 0.339 nan 8.240 nan 0.000 0.439 111 V N 3.190 123.184 119.914 0.135 0.000 2.328 111 V HA 0.758 4.879 4.120 0.002 0.000 0.278 111 V C 0.078 176.244 176.094 0.120 0.000 1.021 111 V CA -0.449 61.914 62.300 0.105 0.000 0.838 111 V CB 1.167 33.029 31.823 0.066 0.000 0.999 111 V HN 0.903 nan 8.190 nan 0.000 0.447 112 S N 2.583 118.358 115.700 0.125 0.000 2.550 112 S HA 0.460 4.931 4.470 0.002 0.000 0.270 112 S C 0.784 175.358 174.600 -0.043 0.000 1.145 112 S CA 0.134 58.362 58.200 0.048 0.000 0.852 112 S CB 2.274 65.550 63.200 0.128 0.000 1.119 112 S HN 0.810 nan 8.310 nan 0.000 0.465 113 S N 2.046 117.669 115.700 -0.128 0.000 2.503 113 S HA 0.393 4.865 4.470 0.002 0.000 0.217 113 S C 1.020 175.489 174.600 -0.218 0.000 0.999 113 S CA 0.267 58.392 58.200 -0.125 0.000 0.914 113 S CB -0.422 62.719 63.200 -0.098 0.000 0.782 113 S HN 1.166 nan 8.310 nan 0.000 0.520 114 A N 2.030 124.585 122.820 -0.440 0.000 2.586 114 A HA 0.277 4.598 4.320 0.002 0.000 0.231 114 A C 0.390 177.692 177.584 -0.469 0.000 1.055 114 A CA 0.208 51.859 52.037 -0.645 0.000 0.756 114 A CB 0.013 18.225 19.000 -1.313 0.000 0.988 114 A HN 0.476 nan 8.150 nan 0.000 0.509 115 K N -0.028 120.236 120.400 -0.226 0.000 2.132 115 K HA 0.407 4.728 4.320 0.002 0.000 0.241 115 K C -0.023 176.690 176.600 0.189 0.000 1.000 115 K CA -0.329 55.959 56.287 0.002 0.000 0.911 115 K CB 1.035 33.542 32.500 0.013 0.000 1.093 115 K HN 0.665 nan 8.250 nan 0.000 0.460 116 T N 1.968 116.675 114.554 0.254 0.000 2.799 116 T HA 0.124 4.476 4.350 0.002 0.000 0.296 116 T C -0.689 174.169 174.700 0.264 0.000 0.947 116 T CA 0.246 62.543 62.100 0.328 0.000 1.141 116 T CB 0.178 69.166 68.868 0.201 0.000 0.891 116 T HN 0.438 nan 8.240 nan 0.000 0.533 117 T N 6.977 121.736 114.554 0.343 0.000 2.881 117 T HA 0.495 4.846 4.350 0.002 0.000 0.290 117 T C -2.701 172.152 174.700 0.255 0.000 1.000 117 T CA -1.433 60.813 62.100 0.243 0.000 0.978 117 T CB 2.030 71.014 68.868 0.193 0.000 0.997 117 T HN 0.276 nan 8.240 nan 0.000 0.443 118 P HA 0.339 nan 4.420 nan 0.000 0.278 118 P C -2.764 174.548 177.300 0.019 0.000 1.238 118 P CA -1.892 61.283 63.100 0.125 0.000 0.794 118 P CB -0.068 31.690 31.700 0.097 0.000 0.955 119 P HA 0.129 nan 4.420 nan 0.000 0.278 119 P C -0.663 176.575 177.300 -0.103 0.000 1.238 119 P CA -0.134 62.924 63.100 -0.070 0.000 0.794 119 P CB 0.562 32.088 31.700 -0.289 0.000 0.955 120 S N 1.110 116.738 115.700 -0.120 0.000 2.429 120 S HA 0.373 4.845 4.470 0.002 0.000 0.302 120 S C 0.095 174.394 174.600 -0.502 0.000 1.115 120 S CA -0.676 57.340 58.200 -0.307 0.000 1.095 120 S CB 0.681 63.710 63.200 -0.285 0.000 0.987 120 S HN 0.211 nan 8.310 nan 0.000 0.474 121 V N 4.301 123.912 119.914 -0.504 0.000 2.394 121 V HA 0.461 4.583 4.120 0.002 0.000 0.282 121 V C -1.130 174.687 176.094 -0.462 0.000 1.031 121 V CA -0.654 61.411 62.300 -0.393 0.000 0.881 121 V CB 0.096 31.788 31.823 -0.219 0.000 0.982 121 V HN 0.773 nan 8.190 nan 0.000 0.451 122 Y N 5.452 125.770 120.300 0.029 0.000 2.446 122 Y HA 0.622 5.173 4.550 0.002 0.000 0.345 122 Y C -2.357 173.581 175.900 0.063 0.000 0.984 122 Y CA -3.107 55.020 58.100 0.044 0.000 1.058 122 Y CB 2.153 40.642 38.460 0.049 0.000 1.220 122 Y HN 0.419 nan 8.280 nan 0.000 0.455 123 P HA 0.341 nan 4.420 nan 0.000 0.288 123 P C -1.102 176.311 177.300 0.188 0.000 1.267 123 P CA -0.315 62.907 63.100 0.204 0.000 0.815 123 P CB 1.473 33.286 31.700 0.188 0.000 0.989 124 L N 2.336 123.671 121.223 0.188 0.000 2.324 124 L HA 0.707 5.049 4.340 0.002 0.000 0.274 124 L C 0.184 177.104 176.870 0.085 0.000 1.012 124 L CA -0.594 54.325 54.840 0.132 0.000 0.859 124 L CB 1.338 43.478 42.059 0.136 0.000 1.224 124 L HN 0.395 nan 8.230 nan 0.000 0.429 125 A N 3.909 126.776 122.820 0.078 0.000 2.413 125 A HA 0.944 5.266 4.320 0.002 0.000 0.307 125 A C -2.512 175.105 177.584 0.056 0.000 1.087 125 A CA -1.388 50.679 52.037 0.050 0.000 0.750 125 A CB 0.883 19.977 19.000 0.156 0.000 1.296 125 A HN 0.486 nan 8.150 nan 0.000 0.423 126 P HA 0.303 nan 4.420 nan 0.000 0.265 126 P C 0.320 177.666 177.300 0.076 0.000 1.187 126 P CA 0.321 63.452 63.100 0.051 0.000 0.766 126 P CB 0.453 32.186 31.700 0.055 0.000 0.820 127 G N 1.549 110.381 108.800 0.053 0.000 2.355 127 G HA2 0.306 4.268 3.960 0.002 0.000 0.276 127 G HA3 0.306 4.268 3.960 0.002 0.000 0.276 127 G C 0.811 175.741 174.900 0.050 0.000 1.198 127 G CA 0.112 45.242 45.100 0.050 0.000 0.876 127 G HN 0.493 nan 8.290 nan 0.000 0.478 128 S N 1.222 116.953 115.700 0.052 0.000 4.135 128 S HA -0.366 4.106 4.470 0.002 0.000 0.538 128 S C 1.982 176.610 174.600 0.046 0.000 1.060 128 S CA 1.989 60.216 58.200 0.044 0.000 3.492 128 S CB -1.435 61.784 63.200 0.031 0.000 2.226 128 S HN 1.853 nan 8.310 nan 0.000 0.457 129 A N 1.377 124.219 122.820 0.037 0.000 2.364 129 A HA 0.637 4.959 4.320 0.002 0.000 0.258 129 A C 0.317 177.928 177.584 0.044 0.000 1.131 129 A CA 0.837 52.895 52.037 0.035 0.000 0.800 129 A CB -0.096 18.919 19.000 0.026 0.000 1.086 129 A HN 1.954 nan 8.150 nan 0.000 0.508 134 T N 0.327 114.891 114.554 0.017 0.000 3.607 134 T HA 0.114 4.466 4.350 0.002 0.000 0.295 134 T C -0.309 174.398 174.700 0.012 0.000 0.884 134 T CA 0.240 62.346 62.100 0.011 0.000 1.041 134 T CB -0.077 68.794 68.868 0.005 0.000 1.172 134 T HN 0.504 nan 8.240 nan 0.000 0.536 135 N N 1.338 120.049 118.700 0.018 0.000 4.130 135 N HA -0.227 4.514 4.740 0.002 0.000 0.321 135 N C 0.790 176.309 175.510 0.014 0.000 2.142 135 N CA 1.844 54.905 53.050 0.018 0.000 3.058 135 N CB -0.546 37.950 38.487 0.014 0.000 0.279 135 N HN 0.845 nan 8.380 nan 0.000 0.820 136 S N 0.292 116.003 115.700 0.018 0.000 1.906 136 S HA -0.297 4.174 4.470 0.002 0.000 0.229 136 S C 0.199 174.805 174.600 0.011 0.000 1.003 136 S CA 1.891 60.099 58.200 0.014 0.000 1.559 136 S CB -0.970 62.234 63.200 0.007 0.000 2.023 136 S HN 0.837 nan 8.310 nan 0.000 0.555 137 M N 0.645 120.248 119.600 0.005 0.000 2.575 137 M HA 0.823 5.305 4.480 0.002 0.000 0.284 137 M C -0.833 175.455 176.300 -0.021 0.000 1.253 137 M CA -0.451 54.842 55.300 -0.011 0.000 0.861 137 M CB 1.973 34.558 32.600 -0.024 0.000 1.733 137 M HN 0.532 nan 8.290 nan 0.000 0.462 138 V N 0.579 120.458 119.914 -0.058 0.000 2.971 138 V HA 0.736 4.857 4.120 0.002 0.000 0.309 138 V C -1.215 174.766 176.094 -0.188 0.000 1.130 138 V CA -0.077 62.163 62.300 -0.100 0.000 0.964 138 V CB 2.676 34.446 31.823 -0.089 0.000 1.029 138 V HN 0.959 nan 8.190 nan 0.000 0.427 139 T N 6.834 121.275 114.554 -0.189 0.000 2.807 139 T HA 0.742 5.094 4.350 0.002 0.000 0.279 139 T C -0.811 173.726 174.700 -0.272 0.000 0.993 139 T CA -0.188 61.782 62.100 -0.216 0.000 0.970 139 T CB 1.030 69.834 68.868 -0.107 0.000 0.950 139 T HN 0.541 nan 8.240 nan 0.000 0.441 140 L N 1.774 122.772 121.223 -0.375 0.000 2.333 140 L HA 0.946 5.287 4.340 0.002 0.000 0.263 140 L C 0.596 177.335 176.870 -0.218 0.000 1.014 140 L CA -0.859 53.771 54.840 -0.350 0.000 0.820 140 L CB 2.205 43.926 42.059 -0.564 0.000 1.352 140 L HN 0.772 nan 8.230 nan 0.000 0.421 141 G N -0.824 107.995 108.800 0.032 0.000 2.949 141 G HA2 0.664 4.625 3.960 0.002 0.000 0.285 141 G HA3 0.664 4.625 3.960 0.002 0.000 0.285 141 G C -2.064 173.104 174.900 0.447 0.000 1.395 141 G CA -0.473 44.790 45.100 0.271 0.000 0.901 141 G HN 0.620 nan 8.290 nan 0.000 0.519 142 c N -0.575 118.265 118.600 0.400 0.000 2.782 142 c HA 0.652 5.224 4.570 0.002 0.000 0.328 142 c C -1.188 173.017 174.090 0.191 0.000 1.145 142 c CA -0.642 55.833 56.329 0.244 0.000 1.358 142 c CB 0.838 43.387 42.510 0.065 0.000 1.841 142 c HN 0.775 nan 8.230 nan 0.000 0.477 143 L N 6.043 127.371 121.223 0.175 0.000 2.294 143 L HA 0.728 5.070 4.340 0.002 0.000 0.283 143 L C -0.702 176.243 176.870 0.125 0.000 1.015 143 L CA 0.088 55.041 54.840 0.188 0.000 0.831 143 L CB 1.320 43.537 42.059 0.263 0.000 1.217 143 L HN 0.490 nan 8.230 nan 0.000 0.420 144 V N 5.120 125.101 119.914 0.113 0.000 2.311 144 V HA 0.500 4.621 4.120 0.002 0.000 0.275 144 V C 0.001 176.219 176.094 0.206 0.000 1.022 144 V CA -0.636 61.708 62.300 0.074 0.000 0.830 144 V CB 0.705 32.537 31.823 0.016 0.000 1.012 144 V HN 0.766 nan 8.190 nan 0.000 0.452 145 K N 3.227 123.724 120.400 0.161 0.000 2.375 145 K HA 0.665 4.987 4.320 0.002 0.000 0.249 145 K C 0.603 177.302 176.600 0.164 0.000 0.942 145 K CA 0.005 56.406 56.287 0.189 0.000 0.806 145 K CB 1.887 34.508 32.500 0.201 0.000 1.227 145 K HN 0.966 nan 8.250 nan 0.000 0.430 146 G N 3.114 111.976 108.800 0.105 0.000 2.298 146 G HA2 -0.267 3.694 3.960 0.002 0.000 0.287 146 G HA3 -0.267 3.694 3.960 0.002 0.000 0.287 146 G C -0.895 174.073 174.900 0.113 0.000 1.075 146 G CA 0.952 46.092 45.100 0.066 0.000 0.960 146 G HN 0.634 nan 8.290 nan 0.000 0.502 147 Y N -1.814 118.519 120.300 0.056 0.000 2.509 147 Y HA 0.878 5.429 4.550 0.002 0.000 0.341 147 Y C -0.623 175.416 175.900 0.233 0.000 1.038 147 Y CA -3.262 54.835 58.100 -0.005 0.000 1.089 147 Y CB 1.637 39.909 38.460 -0.313 0.000 1.241 147 Y HN 0.488 nan 8.280 nan 0.000 0.468 148 F N 4.132 124.248 119.950 0.276 0.000 2.635 148 F HA 0.699 5.227 4.527 0.002 0.000 0.314 148 F C -3.108 172.975 175.800 0.471 0.000 1.119 148 F CA -2.155 56.060 58.000 0.359 0.000 1.000 148 F CB 2.376 41.496 39.000 0.200 0.000 1.278 148 F HN 0.435 nan 8.300 nan 0.000 0.446 149 P HA 0.291 nan 4.420 nan 0.000 0.304 149 P C -1.033 176.221 177.300 -0.077 0.000 1.310 149 P CA -0.392 62.153 63.100 -0.924 0.000 0.796 149 P CB 1.030 32.022 31.700 -1.179 0.000 1.297 150 E N 0.144 120.185 120.200 -0.264 0.000 2.408 150 E HA 0.179 4.531 4.350 0.002 0.000 0.259 150 E C -1.840 174.717 176.600 -0.072 0.000 1.110 150 E CA -0.650 55.662 56.400 -0.146 0.000 0.929 150 E CB -0.263 29.213 29.700 -0.374 0.000 0.971 150 E HN 0.430 nan 8.360 nan 0.000 0.438 151 P HA 0.354 nan 4.420 nan 0.000 0.321 151 P C -1.155 176.133 177.300 -0.019 0.000 1.277 151 P CA -0.593 62.496 63.100 -0.017 0.000 0.839 151 P CB 0.995 32.660 31.700 -0.057 0.000 1.352 152 V N -4.351 115.457 119.914 -0.176 0.000 2.914 152 V HA 0.772 4.893 4.120 0.002 0.000 0.314 152 V C -0.568 175.423 176.094 -0.172 0.000 1.084 152 V CA -0.534 61.595 62.300 -0.284 0.000 0.963 152 V CB 1.409 32.839 31.823 -0.654 0.000 1.025 152 V HN 0.469 nan 8.190 nan 0.000 0.432 153 T N 2.755 117.218 114.554 -0.152 0.000 2.809 153 T HA 0.698 5.050 4.350 0.002 0.000 0.296 153 T C -0.154 174.457 174.700 -0.149 0.000 1.015 153 T CA -0.275 61.752 62.100 -0.121 0.000 0.954 153 T CB 1.222 70.034 68.868 -0.094 0.000 0.950 153 T HN 0.674 nan 8.240 nan 0.000 0.450 163 S N 0.138 115.855 115.700 0.028 0.000 3.336 163 S HA -0.155 4.317 4.470 0.002 0.000 0.362 163 S C 1.376 175.990 174.600 0.022 0.000 0.941 163 S CA 1.369 59.575 58.200 0.010 0.000 1.297 163 S CB -1.444 61.761 63.200 0.008 0.000 0.915 163 S HN 1.051 nan 8.310 nan 0.000 0.527 164 G N -0.262 108.556 108.800 0.031 0.000 2.189 164 G HA2 -0.390 3.572 3.960 0.002 0.000 0.267 164 G HA3 -0.390 3.572 3.960 0.002 0.000 0.267 164 G C 1.036 175.962 174.900 0.042 0.000 0.975 164 G CA 0.869 45.989 45.100 0.034 0.000 0.644 164 G HN 0.775 nan 8.290 nan 0.000 0.537 165 S N -0.629 115.106 115.700 0.057 0.000 2.356 165 S HA 0.079 4.550 4.470 0.002 0.000 0.223 165 S C 1.185 175.815 174.600 0.050 0.000 1.032 165 S CA 1.038 59.270 58.200 0.053 0.000 1.005 165 S CB -0.077 63.162 63.200 0.066 0.000 0.867 165 S HN 0.459 nan 8.310 nan 0.000 0.449 166 L N 2.168 123.439 121.223 0.079 0.000 2.268 166 L HA 0.274 4.616 4.340 0.002 0.000 0.289 166 L C 0.627 177.524 176.870 0.045 0.000 1.064 166 L CA -0.246 54.623 54.840 0.048 0.000 0.824 166 L CB 1.164 43.252 42.059 0.049 0.000 1.202 166 L HN 0.146 nan 8.230 nan 0.000 0.433 167 S N -0.877 114.826 115.700 0.005 0.000 2.749 167 S HA 0.357 4.829 4.470 0.002 0.000 0.246 167 S C 0.186 174.761 174.600 -0.041 0.000 1.023 167 S CA -0.507 57.690 58.200 -0.006 0.000 1.012 167 S CB 0.351 63.550 63.200 -0.001 0.000 0.942 167 S HN 0.386 nan 8.310 nan 0.000 0.531 168 S N 0.774 116.433 115.700 -0.068 0.000 2.541 168 S HA 0.848 5.320 4.470 0.002 0.000 0.280 168 S C 0.307 174.814 174.600 -0.155 0.000 1.112 168 S CA -0.202 57.940 58.200 -0.096 0.000 0.925 168 S CB 1.280 64.439 63.200 -0.068 0.000 1.067 168 S HN 1.316 nan 8.310 nan 0.000 0.479 172 H N 2.105 121.099 119.070 -0.128 0.000 2.953 172 H HA 0.456 5.014 4.556 0.002 0.000 0.290 172 H C -0.497 174.560 175.328 -0.451 0.000 1.113 172 H CA -0.369 55.464 56.048 -0.358 0.000 1.454 172 H CB 1.960 31.466 29.762 -0.426 0.000 1.525 172 H HN 0.521 nan 8.280 nan 0.000 0.505 173 T N 4.785 119.201 114.554 -0.230 0.000 2.743 173 T HA 0.305 4.657 4.350 0.002 0.000 0.292 173 T C 0.288 174.856 174.700 -0.221 0.000 0.972 173 T CA -0.420 61.616 62.100 -0.106 0.000 0.967 173 T CB -0.042 68.828 68.868 0.004 0.000 0.926 173 T HN 0.149 nan 8.240 nan 0.000 0.459 174 F N 4.197 124.218 119.950 0.118 0.000 2.389 174 F HA 0.384 4.912 4.527 0.002 0.000 0.337 174 F C -1.691 174.161 175.800 0.087 0.000 1.112 174 F CA -2.619 55.436 58.000 0.091 0.000 1.192 174 F CB 0.000 39.048 39.000 0.081 0.000 1.185 174 F HN 0.327 nan 8.300 nan 0.000 0.552 175 P HA 0.116 nan 4.420 nan 0.000 0.264 175 P C -0.595 176.821 177.300 0.193 0.000 1.193 175 P CA -0.175 63.029 63.100 0.172 0.000 0.763 175 P CB 0.317 32.103 31.700 0.143 0.000 0.810 176 A N 3.392 126.322 122.820 0.183 0.000 2.475 176 A HA 0.338 4.659 4.320 0.002 0.000 0.239 176 A C -0.075 177.644 177.584 0.225 0.000 1.087 176 A CA 0.183 52.352 52.037 0.220 0.000 0.779 176 A CB 0.063 19.198 19.000 0.224 0.000 1.036 176 A HN 0.395 nan 8.150 nan 0.000 0.506 177 V N 0.996 121.037 119.914 0.211 0.000 2.789 177 V HA 0.373 4.494 4.120 0.002 0.000 0.311 177 V C -0.712 175.402 176.094 0.034 0.000 1.073 177 V CA -0.596 61.784 62.300 0.134 0.000 0.921 177 V CB 1.644 33.509 31.823 0.071 0.000 1.009 177 V HN 0.809 nan 8.190 nan 0.000 0.426 178 L N 4.741 125.916 121.223 -0.081 0.000 2.260 178 L HA 0.484 4.825 4.340 0.002 0.000 0.289 178 L C 0.251 177.015 176.870 -0.177 0.000 1.057 178 L CA 0.395 55.048 54.840 -0.311 0.000 0.811 178 L CB 1.013 42.841 42.059 -0.385 0.000 1.184 178 L HN 0.853 nan 8.230 nan 0.000 0.429 179 Q N 4.214 123.911 119.800 -0.171 0.000 2.523 179 Q HA 0.598 4.939 4.340 0.002 0.000 0.251 179 Q C -0.005 175.928 176.000 -0.112 0.000 1.033 179 Q CA -0.352 55.388 55.803 -0.105 0.000 0.746 179 Q CB 1.006 29.706 28.738 -0.063 0.000 1.189 179 Q HN 0.713 nan 8.270 nan 0.000 0.508 184 L N 0.937 122.024 121.223 -0.226 0.000 2.330 184 L HA 0.506 4.847 4.340 0.002 0.000 0.271 184 L C -0.657 176.015 176.870 -0.331 0.000 1.013 184 L CA -0.892 53.844 54.840 -0.173 0.000 0.816 184 L CB 1.417 43.427 42.059 -0.082 0.000 1.287 184 L HN -0.174 nan 8.230 nan 0.000 0.435 185 Y N 0.076 120.184 120.300 -0.320 0.000 2.376 185 Y HA 0.510 5.061 4.550 0.002 0.000 0.325 185 Y C 0.327 175.891 175.900 -0.560 0.000 1.199 185 Y CA -0.301 57.476 58.100 -0.538 0.000 1.206 185 Y CB 2.079 39.964 38.460 -0.958 0.000 1.229 185 Y HN 0.382 nan 8.280 nan 0.000 0.480 186 T N 3.872 118.382 114.554 -0.074 0.000 2.993 186 T HA 0.602 4.953 4.350 0.002 0.000 0.312 186 T C -1.589 173.227 174.700 0.195 0.000 1.115 186 T CA -0.709 61.446 62.100 0.091 0.000 1.027 186 T CB 1.217 70.128 68.868 0.072 0.000 1.116 186 T HN 0.632 nan 8.240 nan 0.000 0.464 187 L N 1.768 123.157 121.223 0.277 0.000 2.491 187 L HA 0.961 5.302 4.340 0.002 0.000 0.254 187 L C -1.333 175.671 176.870 0.223 0.000 1.048 187 L CA -0.593 54.400 54.840 0.254 0.000 0.855 187 L CB 2.194 44.430 42.059 0.294 0.000 1.466 187 L HN 0.793 nan 8.230 nan 0.000 0.409 188 S N 0.676 116.531 115.700 0.258 0.000 2.588 188 S HA 0.802 5.274 4.470 0.002 0.000 0.275 188 S C -1.034 173.806 174.600 0.401 0.000 1.130 188 S CA -0.357 58.006 58.200 0.273 0.000 0.855 188 S CB 1.688 65.018 63.200 0.216 0.000 1.116 188 S HN 0.970 nan 8.310 nan 0.000 0.472 189 S N 0.714 116.635 115.700 0.369 0.000 2.549 189 S HA 0.856 5.328 4.470 0.002 0.000 0.280 189 S C -0.887 174.021 174.600 0.514 0.000 1.109 189 S CA -0.124 58.328 58.200 0.420 0.000 0.905 189 S CB 1.406 64.798 63.200 0.321 0.000 1.081 189 S HN 1.826 nan 8.310 nan 0.000 0.477 190 S N 1.918 117.866 115.700 0.413 0.000 2.569 190 S HA 0.876 5.347 4.470 0.002 0.000 0.280 190 S C -1.169 173.357 174.600 -0.122 0.000 1.111 190 S CA -0.700 57.612 58.200 0.186 0.000 0.887 190 S CB 1.405 64.748 63.200 0.239 0.000 1.095 190 S HN 1.426 nan 8.310 nan 0.000 0.476 191 V N 1.117 120.733 119.914 -0.497 0.000 3.012 191 V HA 0.780 4.902 4.120 0.002 0.000 0.307 191 V C -1.381 174.412 176.094 -0.501 0.000 1.166 191 V CA -0.180 61.728 62.300 -0.653 0.000 0.974 191 V CB 2.368 33.426 31.823 -1.275 0.000 1.040 191 V HN 1.188 nan 8.190 nan 0.000 0.428 192 T N 5.168 119.507 114.554 -0.359 0.000 2.824 192 T HA 0.741 5.092 4.350 0.002 0.000 0.282 192 T C -0.660 173.905 174.700 -0.224 0.000 0.993 192 T CA -0.376 61.566 62.100 -0.262 0.000 0.967 192 T CB 1.386 70.159 68.868 -0.158 0.000 0.960 192 T HN 1.246 nan 8.240 nan 0.000 0.441 193 V N 0.580 120.373 119.914 -0.202 0.000 3.007 193 V HA 0.820 4.942 4.120 0.002 0.000 0.311 193 V C -2.943 173.113 176.094 -0.064 0.000 1.120 193 V CA -3.199 59.025 62.300 -0.127 0.000 0.980 193 V CB 1.967 33.715 31.823 -0.125 0.000 1.033 193 V HN 0.583 nan 8.190 nan 0.000 0.429 194 P HA 0.160 nan 4.420 nan 0.000 0.268 194 P C 0.615 177.943 177.300 0.046 0.000 1.204 194 P CA 0.166 63.270 63.100 0.005 0.000 0.768 194 P CB 1.025 32.730 31.700 0.008 0.000 0.842 195 S N 0.161 115.896 115.700 0.058 0.000 2.711 195 S HA -0.026 4.446 4.470 0.002 0.000 0.237 195 S C 1.134 175.794 174.600 0.101 0.000 0.971 195 S CA 0.076 58.342 58.200 0.111 0.000 0.964 195 S CB -0.947 62.310 63.200 0.094 0.000 0.775 195 S HN 0.708 nan 8.310 nan 0.000 0.540 199 W N 2.760 124.053 121.300 -0.012 0.000 3.256 199 W HA 0.599 5.260 4.660 0.003 0.000 0.324 199 W C -3.015 173.500 176.519 -0.006 0.000 1.196 199 W CA -1.581 55.759 57.345 -0.008 0.000 1.206 199 W CB 1.611 31.060 29.460 -0.019 0.000 1.385 199 W HN -0.201 nan 8.180 nan 0.000 0.522 203 E N 3.505 123.695 120.200 -0.016 0.000 2.156 203 E HA 0.499 4.850 4.350 0.002 0.000 0.279 203 E C -0.334 176.331 176.600 0.108 0.000 0.965 203 E CA -0.219 56.208 56.400 0.044 0.000 0.789 203 E CB 1.484 31.228 29.700 0.073 0.000 1.098 203 E HN 0.448 nan 8.360 nan 0.000 0.397 204 T N -0.487 114.127 114.554 0.099 0.000 2.928 204 T HA 0.153 4.504 4.350 0.002 0.000 0.305 204 T C 0.066 174.921 174.700 0.258 0.000 1.035 204 T CA -0.670 61.533 62.100 0.171 0.000 1.145 204 T CB 0.526 69.463 68.868 0.116 0.000 0.963 204 T HN 0.102 nan 8.240 nan 0.000 0.545 205 V N 4.520 124.662 119.914 0.379 0.000 2.350 205 V HA 0.429 4.551 4.120 0.002 0.000 0.285 205 V C 0.480 176.800 176.094 0.376 0.000 1.014 205 V CA -0.547 61.952 62.300 0.332 0.000 0.831 205 V CB 1.594 33.540 31.823 0.205 0.000 1.000 205 V HN 1.225 nan 8.190 nan 0.000 0.433 209 N N 4.272 122.732 118.700 -0.401 0.000 2.518 209 N HA 0.600 5.341 4.740 0.002 0.000 0.254 209 N C -1.006 174.356 175.510 -0.248 0.000 0.979 209 N CA -0.592 52.312 53.050 -0.244 0.000 0.930 209 N CB 1.870 40.261 38.487 -0.161 0.000 1.152 209 N HN 0.416 nan 8.380 nan 0.000 0.505 210 V N 1.097 120.881 119.914 -0.217 0.000 2.417 210 V HA 0.837 4.959 4.120 0.002 0.000 0.291 210 V C -0.226 175.775 176.094 -0.155 0.000 1.024 210 V CA -0.745 61.432 62.300 -0.205 0.000 0.861 210 V CB 1.198 32.886 31.823 -0.224 0.000 0.985 210 V HN 0.787 nan 8.190 nan 0.000 0.436 211 A N 3.330 126.067 122.820 -0.138 0.000 2.356 211 A HA 0.643 4.964 4.320 0.002 0.000 0.310 211 A C -0.827 176.725 177.584 -0.053 0.000 1.075 211 A CA -0.558 51.427 52.037 -0.087 0.000 0.746 211 A CB 0.923 19.877 19.000 -0.077 0.000 1.221 211 A HN 0.961 nan 8.150 nan 0.000 0.443 212 H N 4.084 123.060 119.070 -0.157 0.000 2.597 212 H HA 0.276 4.834 4.556 0.002 0.000 0.303 212 H C -1.951 173.317 175.328 -0.100 0.000 1.057 212 H CA -2.161 53.792 56.048 -0.159 0.000 1.261 212 H CB 1.642 31.321 29.762 -0.138 0.000 1.397 212 H HN 0.380 nan 8.280 nan 0.000 0.461 213 P HA -0.146 nan 4.420 nan 0.000 0.216 213 P C 1.077 178.188 177.300 -0.314 0.000 1.150 213 P CA 1.489 64.453 63.100 -0.227 0.000 0.837 213 P CB 0.303 31.901 31.700 -0.170 0.000 0.786 214 A N 0.215 122.681 122.820 -0.589 0.000 1.840 214 A HA -0.126 4.196 4.320 0.002 0.000 0.214 214 A C 2.274 179.693 177.584 -0.276 0.000 1.198 214 A CA 2.213 53.989 52.037 -0.434 0.000 0.608 214 A CB -1.547 17.174 19.000 -0.464 0.000 0.839 214 A HN 0.314 nan 8.150 nan 0.000 0.443 215 S N -0.893 114.634 115.700 -0.289 0.000 2.607 215 S HA 0.127 4.598 4.470 0.002 0.000 0.224 215 S C 0.589 175.179 174.600 -0.015 0.000 0.969 215 S CA 0.817 59.013 58.200 -0.006 0.000 0.927 215 S CB -0.616 62.709 63.200 0.208 0.000 0.772 215 S HN 0.903 nan 8.310 nan 0.000 0.533 216 S N 1.398 117.052 115.700 -0.078 0.000 3.706 216 S HA -0.129 4.342 4.470 0.002 0.000 0.363 216 S C 0.280 174.873 174.600 -0.013 0.000 0.999 216 S CA 0.873 59.044 58.200 -0.048 0.000 1.143 216 S CB -2.599 60.580 63.200 -0.036 0.000 0.902 216 S HN 1.068 nan 8.310 nan 0.000 0.476 217 T N -0.871 113.690 114.554 0.012 0.000 2.859 217 T HA 0.708 5.060 4.350 0.002 0.000 0.281 217 T C -0.609 174.085 174.700 -0.011 0.000 1.005 217 T CA -0.865 61.243 62.100 0.014 0.000 1.025 217 T CB 2.116 71.007 68.868 0.038 0.000 0.977 217 T HN 0.092 nan 8.240 nan 0.000 0.458 218 K N 2.810 123.194 120.400 -0.026 0.000 2.613 218 K HA 0.520 4.842 4.320 0.002 0.000 0.248 218 K C -1.674 174.897 176.600 -0.049 0.000 0.959 218 K CA -0.600 55.661 56.287 -0.043 0.000 0.855 218 K CB 1.663 34.140 32.500 -0.038 0.000 1.143 218 K HN 0.676 nan 8.250 nan 0.000 0.437 219 V N 2.257 122.129 119.914 -0.070 0.000 2.735 219 V HA 0.479 4.601 4.120 0.002 0.000 0.310 219 V C -0.528 175.512 176.094 -0.090 0.000 1.061 219 V CA -1.064 61.192 62.300 -0.073 0.000 0.913 219 V CB 2.213 33.986 31.823 -0.084 0.000 1.005 219 V HN 0.554 nan 8.190 nan 0.000 0.428 220 D N 2.482 122.841 120.400 -0.068 0.000 2.391 220 D HA 0.513 5.154 4.640 0.002 0.000 0.245 220 D C -0.647 175.623 176.300 -0.049 0.000 1.069 220 D CA -0.578 53.380 54.000 -0.070 0.000 0.831 220 D CB 2.476 43.251 40.800 -0.041 0.000 1.204 220 D HN 0.334 nan 8.370 nan 0.000 0.503 221 K N 1.667 122.028 120.400 -0.065 0.000 2.367 221 K HA 0.218 4.539 4.320 0.002 0.000 0.263 221 K C -0.538 176.095 176.600 0.055 0.000 1.000 221 K CA -0.734 55.547 56.287 -0.009 0.000 0.891 221 K CB 1.033 33.519 32.500 -0.023 0.000 1.117 221 K HN 0.117 nan 8.250 nan 0.000 0.443 222 K N 5.575 126.032 120.400 0.095 0.000 2.312 222 K HA 0.224 4.546 4.320 0.002 0.000 0.287 222 K C -0.029 176.703 176.600 0.219 0.000 1.062 222 K CA -0.383 55.997 56.287 0.156 0.000 0.934 222 K CB 0.389 32.963 32.500 0.124 0.000 1.027 222 K HN 0.421 nan 8.250 nan 0.000 0.478 226 V N 0.000 120.166 119.914 0.420 0.000 2.409 226 V HA 0.000 4.121 4.120 0.002 0.000 0.244 226 V CA 0.000 62.489 62.300 0.315 0.000 1.235 226 V CB 0.000 31.910 31.823 0.145 0.000 1.184 226 V HN 0.000 nan 8.190 nan 0.000 0.556