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 1y0l_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVKLLESGGG LAQPGGSLKL ScAASGFDFR RYWMTWVRQA PGKGLEWIGE DATA SEQUENCE IPDSRTINYM PSLKDKFIIS RDNAKNSLYL QLRSEDSALY YcVRLDFDVL DATA SEQUENCE DYWGQGTSVT VSSASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKVXXEPKXX XSC 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 0.000 176.550 176.600 -0.083 0.000 1.382 1 E CA 0.000 56.371 56.400 -0.048 0.000 0.976 1 E CB 0.000 29.669 29.700 -0.052 0.000 0.812 2 V N 3.043 122.829 119.914 -0.212 0.000 2.555 2 V HA 0.312 4.432 4.120 0.000 0.000 0.286 2 V C -0.238 175.769 176.094 -0.146 0.000 1.044 2 V CA 0.551 62.677 62.300 -0.289 0.000 1.026 2 V CB 1.027 32.262 31.823 -0.981 0.000 0.981 2 V HN 0.211 nan 8.190 nan 0.000 0.480 3 K N 5.650 126.047 120.400 -0.005 0.000 2.443 3 K HA 0.689 5.009 4.320 0.000 0.000 0.252 3 K C -1.543 175.094 176.600 0.062 0.000 0.933 3 K CA -0.650 55.648 56.287 0.019 0.000 0.792 3 K CB 2.342 34.844 32.500 0.003 0.000 1.185 3 K HN 0.463 nan 8.250 nan 0.000 0.425 4 L N 4.806 126.062 121.223 0.055 0.000 2.406 4 L HA 0.477 4.817 4.340 0.000 0.000 0.270 4 L C -1.117 175.779 176.870 0.042 0.000 0.982 4 L CA -0.646 54.223 54.840 0.048 0.000 0.843 4 L CB 1.132 43.222 42.059 0.052 0.000 1.225 4 L HN 0.387 nan 8.230 nan 0.000 0.412 5 L N 3.187 124.419 121.223 0.015 0.000 2.316 5 L HA 0.488 4.828 4.340 0.000 0.000 0.280 5 L C -0.305 176.589 176.870 0.039 0.000 1.006 5 L CA -0.648 54.210 54.840 0.030 0.000 0.836 5 L CB 1.746 43.812 42.059 0.010 0.000 1.221 5 L HN 0.503 nan 8.230 nan 0.000 0.418 6 E N 1.633 121.882 120.200 0.081 0.000 2.319 6 E HA 0.666 5.016 4.350 0.000 0.000 0.268 6 E C -0.717 175.943 176.600 0.100 0.000 1.050 6 E CA -0.248 56.229 56.400 0.130 0.000 0.878 6 E CB 1.610 31.431 29.700 0.202 0.000 1.066 6 E HN 0.486 nan 8.360 nan 0.000 0.406 7 S N -0.312 115.455 115.700 0.111 0.000 2.596 7 S HA 0.688 5.158 4.470 0.000 0.000 0.270 7 S C 0.304 174.937 174.600 0.054 0.000 1.155 7 S CA -0.498 57.740 58.200 0.064 0.000 0.827 7 S CB 1.816 65.046 63.200 0.050 0.000 1.130 7 S HN 0.833 nan 8.310 nan 0.000 0.467 8 G N -0.081 108.728 108.800 0.015 0.000 2.179 8 G HA2 -0.072 3.888 3.960 0.000 0.000 0.220 8 G HA3 -0.072 3.888 3.960 0.000 0.000 0.220 8 G C 0.427 175.296 174.900 -0.052 0.000 0.990 8 G CA -0.067 45.024 45.100 -0.015 0.000 0.646 8 G HN 1.163 nan 8.290 nan 0.000 0.517 9 G N -0.517 108.257 108.800 -0.043 0.000 2.651 9 G HA2 0.788 4.748 3.960 0.000 0.000 0.260 9 G HA3 0.788 4.748 3.960 0.000 0.000 0.260 9 G C 0.668 175.530 174.900 -0.064 0.000 1.216 9 G CA 0.977 46.040 45.100 -0.062 0.000 0.913 9 G HN 1.806 nan 8.290 nan 0.000 0.535 10 G N -1.588 107.171 108.800 -0.068 0.000 2.339 10 G HA2 0.421 4.381 3.960 0.000 0.000 0.275 10 G HA3 0.421 4.381 3.960 0.000 0.000 0.275 10 G C -1.632 173.230 174.900 -0.064 0.000 1.323 10 G CA -0.389 44.667 45.100 -0.073 0.000 0.927 10 G HN 1.237 nan 8.290 nan 0.000 0.486 11 L N 1.094 122.284 121.223 -0.055 0.000 2.305 11 L HA 0.848 5.188 4.340 0.000 0.000 0.281 11 L C 0.543 177.413 176.870 0.001 0.000 1.085 11 L CA 0.382 55.209 54.840 -0.022 0.000 0.813 11 L CB 0.717 42.776 42.059 -0.000 0.000 1.157 11 L HN 1.663 nan 8.230 nan 0.000 0.436 12 A N 4.697 127.528 122.820 0.017 0.000 2.423 12 A HA 0.732 5.052 4.320 0.000 0.000 0.304 12 A C -1.083 176.522 177.584 0.036 0.000 1.104 12 A CA -0.721 51.322 52.037 0.011 0.000 0.757 12 A CB 1.178 20.169 19.000 -0.016 0.000 1.313 12 A HN 0.719 nan 8.150 nan 0.000 0.423 13 Q N 1.786 121.600 119.800 0.024 0.000 2.235 13 Q HA 0.391 4.731 4.340 0.000 0.000 0.250 13 Q C -2.348 173.664 176.000 0.020 0.000 0.909 13 Q CA -2.005 53.816 55.803 0.030 0.000 0.910 13 Q CB 1.197 29.948 28.738 0.021 0.000 1.223 13 Q HN 0.521 nan 8.270 nan 0.000 0.432 14 P HA -0.123 nan 4.420 nan 0.000 0.264 14 P C 0.529 177.829 177.300 0.001 0.000 1.183 14 P CA 1.086 64.196 63.100 0.017 0.000 0.763 14 P CB 0.620 32.333 31.700 0.022 0.000 0.807 15 G N 1.694 110.488 108.800 -0.010 0.000 2.241 15 G HA2 -0.187 3.773 3.960 0.000 0.000 0.244 15 G HA3 -0.187 3.773 3.960 0.000 0.000 0.244 15 G C 0.567 175.449 174.900 -0.030 0.000 0.998 15 G CA 0.070 45.157 45.100 -0.022 0.000 0.621 15 G HN 0.894 nan 8.290 nan 0.000 0.519 16 G N -0.106 108.679 108.800 -0.025 0.000 2.516 16 G HA2 0.687 4.647 3.960 0.000 0.000 0.276 16 G HA3 0.687 4.647 3.960 0.000 0.000 0.276 16 G C 0.367 175.238 174.900 -0.049 0.000 1.390 16 G CA 1.034 46.114 45.100 -0.033 0.000 1.050 16 G HN 1.765 nan 8.290 nan 0.000 0.519 17 S N -1.896 113.772 115.700 -0.054 0.000 2.599 17 S HA 0.755 5.225 4.470 0.000 0.000 0.287 17 S C -1.315 173.240 174.600 -0.075 0.000 1.105 17 S CA -0.750 57.408 58.200 -0.070 0.000 0.899 17 S CB 2.108 65.265 63.200 -0.070 0.000 1.100 17 S HN 0.958 nan 8.310 nan 0.000 0.482 18 L N 0.743 121.907 121.223 -0.097 0.000 2.466 18 L HA 0.807 5.147 4.340 0.000 0.000 0.258 18 L C -1.521 175.272 176.870 -0.128 0.000 0.973 18 L CA -0.480 54.293 54.840 -0.111 0.000 0.826 18 L CB 2.242 44.218 42.059 -0.138 0.000 1.372 18 L HN 0.951 nan 8.230 nan 0.000 0.409 19 K N 3.643 123.977 120.400 -0.110 0.000 2.450 19 K HA 0.730 5.050 4.320 0.000 0.000 0.257 19 K C -1.716 174.834 176.600 -0.084 0.000 0.953 19 K CA -0.236 55.993 56.287 -0.097 0.000 0.844 19 K CB 0.822 33.283 32.500 -0.066 0.000 1.103 19 K HN 0.638 nan 8.250 nan 0.000 0.429 20 L N 2.680 123.818 121.223 -0.141 0.000 2.344 20 L HA 0.619 4.959 4.340 0.000 0.000 0.272 20 L C 0.044 176.977 176.870 0.106 0.000 1.035 20 L CA -0.793 53.986 54.840 -0.101 0.000 0.807 20 L CB 1.809 43.672 42.059 -0.326 0.000 1.237 20 L HN 0.838 nan 8.230 nan 0.000 0.442 21 S N 0.136 115.975 115.700 0.231 0.000 2.661 21 S HA 0.707 5.177 4.470 0.000 0.000 0.285 21 S C -1.137 173.622 174.600 0.265 0.000 1.138 21 S CA -0.826 57.559 58.200 0.308 0.000 0.855 21 S CB 2.069 65.454 63.200 0.308 0.000 1.136 21 S HN 0.740 nan 8.310 nan 0.000 0.484 22 c N 1.344 119.988 118.600 0.073 0.000 2.701 22 c HA 0.839 5.409 4.570 0.000 0.000 0.336 22 c C -0.278 173.713 174.090 -0.164 0.000 1.123 22 c CA 0.128 56.445 56.329 -0.021 0.000 1.326 22 c CB 0.251 42.698 42.510 -0.105 0.000 1.833 22 c HN 1.329 nan 8.230 nan 0.000 0.473 23 A N 4.107 126.848 122.820 -0.132 0.000 2.292 23 A HA 0.882 5.202 4.320 0.000 0.000 0.319 23 A C -0.032 177.431 177.584 -0.202 0.000 1.206 23 A CA 0.150 52.067 52.037 -0.201 0.000 0.835 23 A CB 0.836 19.760 19.000 -0.127 0.000 1.164 23 A HN 1.923 nan 8.150 nan 0.000 0.505 24 A N 1.977 124.589 122.820 -0.346 0.000 2.355 24 A HA 0.920 5.240 4.320 0.000 0.000 0.324 24 A C 0.032 177.422 177.584 -0.324 0.000 1.117 24 A CA 0.106 51.991 52.037 -0.253 0.000 0.785 24 A CB 1.142 19.988 19.000 -0.258 0.000 1.254 24 A HN 2.273 nan 8.150 nan 0.000 0.453 25 S N -0.324 115.267 115.700 -0.180 0.000 2.587 25 S HA 0.701 5.171 4.470 0.000 0.000 0.269 25 S C 0.285 174.866 174.600 -0.032 0.000 1.154 25 S CA 0.247 58.330 58.200 -0.194 0.000 0.824 25 S CB 0.949 64.073 63.200 -0.128 0.000 1.118 25 S HN 2.677 nan 8.310 nan 0.000 0.462 26 G N 0.145 108.919 108.800 -0.044 0.000 2.176 26 G HA2 0.019 3.979 3.960 0.000 0.000 0.232 26 G HA3 0.019 3.979 3.960 0.000 0.000 0.232 26 G C -0.215 174.785 174.900 0.167 0.000 0.986 26 G CA 0.520 45.651 45.100 0.051 0.000 0.643 26 G HN 2.086 nan 8.290 nan 0.000 0.522 27 F N -2.092 117.804 119.950 -0.091 0.000 2.773 27 F HA 0.692 5.219 4.527 0.000 0.000 0.314 27 F C -1.017 174.802 175.800 0.033 0.000 1.160 27 F CA -1.818 56.142 58.000 -0.067 0.000 0.920 27 F CB 0.649 39.507 39.000 -0.237 0.000 1.323 27 F HN -0.111 nan 8.300 nan 0.000 0.457 28 D N 2.098 122.622 120.400 0.206 0.000 2.498 28 D HA 0.062 4.702 4.640 0.000 0.000 0.229 28 D C 1.022 177.440 176.300 0.197 0.000 1.188 28 D CA 0.059 54.145 54.000 0.144 0.000 1.028 28 D CB -0.301 40.629 40.800 0.216 0.000 1.087 28 D HN 0.568 nan 8.370 nan 0.000 0.510 29 F N 3.759 123.490 119.950 -0.365 0.000 2.085 29 F HA -0.316 4.211 4.527 0.000 0.000 0.299 29 F C 2.217 178.045 175.800 0.046 0.000 1.096 29 F CA 1.940 59.771 58.000 -0.283 0.000 1.227 29 F CB 0.075 38.812 39.000 -0.440 0.000 0.983 29 F HN 0.390 nan 8.300 nan 0.000 0.482 30 R N -0.410 120.125 120.500 0.059 0.000 2.293 30 R HA -0.098 4.242 4.340 0.000 0.000 0.219 30 R C 1.412 177.676 176.300 -0.060 0.000 1.091 30 R CA 1.221 57.299 56.100 -0.037 0.000 1.004 30 R CB -0.515 29.800 30.300 0.024 0.000 0.865 30 R HN 0.159 nan 8.270 nan 0.000 0.469 31 R N -0.514 120.013 120.500 0.046 0.000 2.362 31 R HA 0.259 4.599 4.340 0.000 0.000 0.227 31 R C -0.852 175.384 176.300 -0.107 0.000 0.905 31 R CA 0.229 56.316 56.100 -0.022 0.000 1.067 31 R CB 0.271 30.570 30.300 -0.000 0.000 1.078 31 R HN 0.181 nan 8.270 nan 0.000 0.516 32 Y N -1.867 118.406 120.300 -0.045 0.000 2.468 32 Y HA 0.357 4.907 4.550 0.000 0.000 0.342 32 Y C -0.291 175.569 175.900 -0.066 0.000 1.021 32 Y CA -1.512 56.610 58.100 0.036 0.000 1.079 32 Y CB 0.923 39.467 38.460 0.139 0.000 1.226 32 Y HN -0.094 nan 8.280 nan 0.000 0.460 33 W N 3.650 124.944 121.300 -0.009 0.000 2.218 33 W HA 0.493 5.153 4.660 -0.000 0.000 0.326 33 W C -0.508 175.982 176.519 -0.048 0.000 1.276 33 W CA -0.383 56.910 57.345 -0.086 0.000 1.210 33 W CB 0.516 29.936 29.460 -0.066 0.000 1.143 33 W HN 0.133 nan 8.180 nan 0.000 0.563 34 M N 1.940 121.586 119.600 0.077 0.000 2.662 34 M HA 0.528 5.008 4.480 0.000 0.000 0.310 34 M C -0.382 175.886 176.300 -0.054 0.000 1.204 34 M CA -0.757 54.526 55.300 -0.028 0.000 0.891 34 M CB 1.788 34.324 32.600 -0.108 0.000 1.732 34 M HN 0.271 nan 8.290 nan 0.000 0.467 35 T N 0.097 114.529 114.554 -0.203 0.000 2.900 35 T HA 0.609 4.959 4.350 0.000 0.000 0.303 35 T C -1.732 172.713 174.700 -0.425 0.000 1.142 35 T CA -0.513 61.455 62.100 -0.221 0.000 1.007 35 T CB 1.530 70.351 68.868 -0.079 0.000 1.156 35 T HN 0.576 nan 8.240 nan 0.000 0.490 36 W N 1.141 122.286 121.300 -0.259 0.000 2.632 36 W HA 0.716 5.377 4.660 0.000 0.000 0.328 36 W C -0.933 175.439 176.519 -0.245 0.000 1.044 36 W CA -0.525 56.706 57.345 -0.191 0.000 1.225 36 W CB 1.636 31.001 29.460 -0.160 0.000 1.396 36 W HN 0.386 nan 8.180 nan 0.000 0.499 37 V N 3.588 123.610 119.914 0.180 0.000 2.925 37 V HA 0.641 4.761 4.120 0.000 0.000 0.311 37 V C -0.416 175.818 176.094 0.234 0.000 1.104 37 V CA -1.335 61.069 62.300 0.173 0.000 0.954 37 V CB 2.132 34.089 31.823 0.223 0.000 1.022 37 V HN 0.612 nan 8.190 nan 0.000 0.427 38 R N 2.418 122.966 120.500 0.079 0.000 2.867 38 R HA 0.840 5.180 4.340 0.000 0.000 0.268 38 R C -1.264 175.053 176.300 0.028 0.000 1.014 38 R CA -0.952 55.052 56.100 -0.159 0.000 0.946 38 R CB 2.415 32.250 30.300 -0.775 0.000 1.208 38 R HN 0.640 nan 8.270 nan 0.000 0.477 39 Q N 1.576 121.369 119.800 -0.012 0.000 2.295 39 Q HA 0.498 4.838 4.340 0.000 0.000 0.259 39 Q C -1.548 174.466 176.000 0.024 0.000 0.966 39 Q CA -0.535 55.322 55.803 0.089 0.000 0.763 39 Q CB 2.204 31.093 28.738 0.252 0.000 1.283 39 Q HN 0.842 nan 8.270 nan 0.000 0.445 40 A N 4.559 127.398 122.820 0.032 0.000 2.304 40 A HA 0.669 4.989 4.320 0.000 0.000 0.271 40 A C -2.395 175.230 177.584 0.069 0.000 1.091 40 A CA -1.353 50.713 52.037 0.048 0.000 0.812 40 A CB 0.042 19.078 19.000 0.061 0.000 1.056 40 A HN 0.595 nan 8.150 nan 0.000 0.489 41 P HA 0.238 nan 4.420 nan 0.000 0.264 41 P C 0.889 178.240 177.300 0.084 0.000 1.193 41 P CA 1.932 65.085 63.100 0.089 0.000 0.763 41 P CB 0.516 32.285 31.700 0.116 0.000 0.810 42 G N 1.273 110.120 108.800 0.078 0.000 2.168 42 G HA2 -0.232 3.728 3.960 0.000 0.000 0.257 42 G HA3 -0.232 3.728 3.960 0.000 0.000 0.257 42 G C 0.133 175.071 174.900 0.062 0.000 0.997 42 G CA 0.184 45.325 45.100 0.069 0.000 0.708 42 G HN 0.498 nan 8.290 nan 0.000 0.520 43 K N -0.456 119.983 120.400 0.065 0.000 2.378 43 K HA 0.757 5.077 4.320 0.000 0.000 0.244 43 K C 0.793 177.431 176.600 0.065 0.000 1.039 43 K CA -0.157 56.167 56.287 0.063 0.000 0.863 43 K CB 1.110 33.651 32.500 0.068 0.000 1.326 43 K HN 0.335 nan 8.250 nan 0.000 0.460 44 G N 0.042 108.880 108.800 0.064 0.000 2.532 44 G HA2 0.479 4.439 3.960 0.000 0.000 0.291 44 G HA3 0.479 4.439 3.960 0.000 0.000 0.291 44 G C -0.289 174.666 174.900 0.091 0.000 1.349 44 G CA -0.827 44.312 45.100 0.064 0.000 1.038 44 G HN 0.308 nan 8.290 nan 0.000 0.518 45 L N -0.088 121.197 121.223 0.102 0.000 2.461 45 L HA 0.318 4.658 4.340 0.000 0.000 0.272 45 L C 0.409 177.379 176.870 0.167 0.000 1.197 45 L CA 0.183 55.121 54.840 0.162 0.000 0.836 45 L CB 0.874 43.047 42.059 0.190 0.000 1.105 45 L HN 0.575 nan 8.230 nan 0.000 0.477 46 E N 2.285 122.595 120.200 0.184 0.000 2.265 46 E HA 0.117 4.467 4.350 0.000 0.000 0.262 46 E C -1.503 175.228 176.600 0.219 0.000 0.889 46 E CA -0.788 55.720 56.400 0.180 0.000 0.789 46 E CB 1.032 30.804 29.700 0.119 0.000 1.221 46 E HN 0.461 nan 8.360 nan 0.000 0.414 47 W N 6.518 127.856 121.300 0.063 0.000 2.308 47 W HA 0.159 4.819 4.660 0.000 0.000 0.324 47 W C 0.039 176.563 176.519 0.008 0.000 1.387 47 W CA 0.170 57.542 57.345 0.046 0.000 1.250 47 W CB 0.486 29.974 29.460 0.047 0.000 1.257 47 W HN 0.676 nan 8.180 nan 0.000 0.554 48 I N 4.216 124.512 120.570 -0.457 0.000 2.729 48 I HA 0.371 4.541 4.170 0.000 0.000 0.256 48 I C 1.404 176.991 176.117 -0.884 0.000 1.115 48 I CA 0.761 61.706 61.300 -0.591 0.000 1.446 48 I CB -0.323 37.335 38.000 -0.570 0.000 1.176 48 I HN 0.541 nan 8.210 nan 0.000 0.446 49 G N 0.762 108.750 108.800 -1.352 0.000 2.320 49 G HA2 0.406 4.366 3.960 0.000 0.000 0.296 49 G HA3 0.406 4.366 3.960 0.000 0.000 0.296 49 G C -1.888 172.501 174.900 -0.852 0.000 1.306 49 G CA -0.569 43.680 45.100 -1.417 0.000 0.836 49 G HN 0.226 nan 8.290 nan 0.000 0.517 50 E N -1.361 118.605 120.200 -0.390 0.000 2.449 50 E HA 0.823 5.173 4.350 0.000 0.000 0.278 50 E C -1.029 175.559 176.600 -0.020 0.000 0.992 50 E CA -1.007 55.395 56.400 0.003 0.000 0.807 50 E CB 2.784 32.736 29.700 0.420 0.000 1.350 50 E HN 0.817 nan 8.360 nan 0.000 0.462 51 I N -0.574 119.991 120.570 -0.007 0.000 3.524 51 I HA 0.348 4.518 4.170 0.000 0.000 0.312 51 I C -2.362 173.479 176.117 -0.459 0.000 1.203 51 I CA -2.508 58.679 61.300 -0.188 0.000 0.974 51 I CB 2.482 40.404 38.000 -0.130 0.000 1.352 51 I HN 0.352 nan 8.210 nan 0.000 0.475 52 P HA -0.031 nan 4.420 nan 0.000 0.215 52 P C -0.045 177.071 177.300 -0.307 0.000 1.157 52 P CA 1.176 64.013 63.100 -0.437 0.000 0.856 52 P CB -0.027 31.470 31.700 -0.339 0.000 0.786 53 D N -2.045 118.180 120.400 -0.292 0.000 2.325 53 D HA 0.060 4.700 4.640 0.000 0.000 0.225 53 D C 0.273 176.475 176.300 -0.163 0.000 1.096 53 D CA -0.016 53.873 54.000 -0.184 0.000 0.844 53 D CB -0.796 39.917 40.800 -0.146 0.000 0.925 53 D HN -0.136 nan 8.370 nan 0.000 0.513 54 S N -0.851 114.723 115.700 -0.210 0.000 3.011 54 S HA -0.313 4.157 4.470 0.000 0.000 0.278 54 S C 1.352 175.877 174.600 -0.124 0.000 1.300 54 S CA 1.139 59.250 58.200 -0.148 0.000 1.248 54 S CB -1.309 61.852 63.200 -0.064 0.000 1.517 54 S HN 0.525 nan 8.310 nan 0.000 0.685 55 R N 0.571 120.984 120.500 -0.145 0.000 2.189 55 R HA 0.039 4.379 4.340 0.000 0.000 0.218 55 R C 0.115 176.363 176.300 -0.087 0.000 1.074 55 R CA 1.188 57.232 56.100 -0.094 0.000 0.991 55 R CB 0.069 30.318 30.300 -0.084 0.000 0.883 55 R HN 0.374 nan 8.270 nan 0.000 0.457 56 T N 1.009 115.464 114.554 -0.165 0.000 2.809 56 T HA 0.520 4.870 4.350 0.000 0.000 0.284 56 T C -0.432 174.192 174.700 -0.126 0.000 0.992 56 T CA -0.429 61.605 62.100 -0.110 0.000 0.957 56 T CB 1.686 70.492 68.868 -0.104 0.000 0.942 56 T HN -0.026 nan 8.240 nan 0.000 0.439 57 I N 3.790 124.345 120.570 -0.024 0.000 2.500 57 I HA 0.390 4.560 4.170 0.000 0.000 0.286 57 I C -0.822 175.273 176.117 -0.037 0.000 1.063 57 I CA -0.965 60.289 61.300 -0.077 0.000 1.062 57 I CB 1.843 39.795 38.000 -0.080 0.000 1.223 57 I HN 0.429 nan 8.210 nan 0.000 0.435 58 N N 5.425 124.100 118.700 -0.043 0.000 2.361 58 N HA 0.576 5.316 4.740 0.000 0.000 0.302 58 N C -1.357 174.079 175.510 -0.123 0.000 1.074 58 N CA -0.511 52.608 53.050 0.116 0.000 0.850 58 N CB 2.227 40.947 38.487 0.388 0.000 1.228 58 N HN 0.364 nan 8.380 nan 0.000 0.491 59 Y N -0.012 120.409 120.300 0.201 0.000 2.633 59 Y HA 0.439 4.989 4.550 0.000 0.000 0.339 59 Y C 0.689 176.752 175.900 0.270 0.000 1.045 59 Y CA -1.315 56.840 58.100 0.091 0.000 1.098 59 Y CB 1.195 39.737 38.460 0.136 0.000 1.296 59 Y HN 0.401 nan 8.280 nan 0.000 0.494 60 M N 0.767 120.601 119.600 0.390 0.000 2.241 60 M HA 0.515 4.995 4.480 0.000 0.000 0.335 60 M C -2.691 173.820 176.300 0.352 0.000 1.122 60 M CA -1.524 54.036 55.300 0.434 0.000 1.164 60 M CB 0.028 32.832 32.600 0.340 0.000 1.459 60 M HN 0.200 nan 8.290 nan 0.000 0.461 61 P HA 0.102 nan 4.420 nan 0.000 0.258 61 P C -1.009 176.404 177.300 0.189 0.000 1.187 61 P CA 0.396 63.620 63.100 0.207 0.000 0.767 61 P CB 0.260 32.058 31.700 0.163 0.000 0.770 62 S N 2.472 118.263 115.700 0.152 0.000 2.671 62 S HA 0.434 4.904 4.470 0.000 0.000 0.270 62 S C -1.294 173.327 174.600 0.035 0.000 1.166 62 S CA -0.955 57.307 58.200 0.103 0.000 0.868 62 S CB 0.219 63.510 63.200 0.151 0.000 1.190 62 S HN 0.036 nan 8.310 nan 0.000 0.494 63 L N 2.188 123.398 121.223 -0.023 0.000 2.349 63 L HA 0.439 4.779 4.340 0.000 0.000 0.275 63 L C 0.659 177.468 176.870 -0.102 0.000 1.115 63 L CA 0.153 54.960 54.840 -0.055 0.000 0.820 63 L CB 0.196 42.215 42.059 -0.068 0.000 1.135 63 L HN 0.593 nan 8.230 nan 0.000 0.445 64 K N 2.608 122.956 120.400 -0.087 0.000 2.561 64 K HA -0.090 4.230 4.320 0.000 0.000 0.280 64 K C 0.084 176.585 176.600 -0.166 0.000 0.975 64 K CA 0.597 56.809 56.287 -0.124 0.000 1.024 64 K CB -0.002 32.453 32.500 -0.075 0.000 0.883 64 K HN 0.647 nan 8.250 nan 0.000 0.496 65 D N 0.330 120.596 120.400 -0.223 0.000 3.077 65 D HA -0.192 4.448 4.640 0.000 0.000 0.217 65 D C 0.914 177.071 176.300 -0.238 0.000 1.162 65 D CA 1.058 54.937 54.000 -0.202 0.000 0.943 65 D CB -0.304 40.420 40.800 -0.126 0.000 1.122 65 D HN 0.456 nan 8.370 nan 0.000 0.413 66 K N -0.522 119.680 120.400 -0.329 0.000 2.057 66 K HA -0.018 4.302 4.320 0.000 0.000 0.206 66 K C 0.175 176.394 176.600 -0.637 0.000 1.050 66 K CA 1.144 57.119 56.287 -0.521 0.000 0.935 66 K CB 0.075 32.162 32.500 -0.687 0.000 0.715 66 K HN 0.275 nan 8.250 nan 0.000 0.439 67 F N -0.076 119.771 119.950 -0.171 0.000 2.540 67 F HA 0.473 5.000 4.527 0.000 0.000 0.317 67 F C -0.114 175.616 175.800 -0.118 0.000 1.104 67 F CA -0.931 57.011 58.000 -0.096 0.000 0.913 67 F CB 1.472 40.501 39.000 0.049 0.000 1.170 67 F HN -0.275 nan 8.300 nan 0.000 0.450 68 I N 4.502 125.205 120.570 0.222 0.000 2.468 68 I HA 0.401 4.571 4.170 0.000 0.000 0.285 68 I C -0.885 175.396 176.117 0.273 0.000 1.039 68 I CA -0.343 61.100 61.300 0.239 0.000 1.074 68 I CB 1.613 39.669 38.000 0.094 0.000 1.228 68 I HN 0.448 nan 8.210 nan 0.000 0.436 69 I N 5.673 126.464 120.570 0.368 0.000 2.392 69 I HA 0.492 4.662 4.170 0.000 0.000 0.295 69 I C 0.187 176.433 176.117 0.214 0.000 0.985 69 I CA -0.040 61.403 61.300 0.237 0.000 1.221 69 I CB 1.851 39.931 38.000 0.132 0.000 1.366 69 I HN 0.645 nan 8.210 nan 0.000 0.467 70 S N 6.008 121.868 115.700 0.266 0.000 2.656 70 S HA 0.828 5.298 4.470 0.000 0.000 0.273 70 S C -0.921 173.870 174.600 0.318 0.000 1.168 70 S CA -1.076 57.272 58.200 0.248 0.000 0.817 70 S CB 2.628 65.968 63.200 0.233 0.000 1.146 70 S HN 0.795 nan 8.310 nan 0.000 0.475 71 R N -0.164 120.499 120.500 0.271 0.000 2.764 71 R HA 0.708 5.048 4.340 0.000 0.000 0.270 71 R C -2.287 174.178 176.300 0.275 0.000 1.014 71 R CA -0.752 55.502 56.100 0.256 0.000 0.904 71 R CB 1.432 31.835 30.300 0.173 0.000 1.236 71 R HN 0.586 nan 8.270 nan 0.000 0.466 72 D N 0.813 121.376 120.400 0.271 0.000 2.389 72 D HA 0.211 4.851 4.640 0.000 0.000 0.256 72 D C -0.341 176.077 176.300 0.197 0.000 1.239 72 D CA -0.489 53.645 54.000 0.225 0.000 0.925 72 D CB 1.139 42.106 40.800 0.279 0.000 1.145 72 D HN 0.530 nan 8.370 nan 0.000 0.542 73 N N 1.933 120.761 118.700 0.213 0.000 2.205 73 N HA -0.141 4.599 4.740 0.000 0.000 0.186 73 N C 1.657 177.240 175.510 0.123 0.000 1.015 73 N CA 1.173 54.375 53.050 0.254 0.000 0.862 73 N CB 0.023 38.595 38.487 0.143 0.000 0.986 73 N HN 0.539 nan 8.380 nan 0.000 0.429 74 A N 0.901 123.761 122.820 0.065 0.000 1.972 74 A HA -0.088 4.232 4.320 0.000 0.000 0.219 74 A C 1.759 179.331 177.584 -0.020 0.000 1.169 74 A CA 1.304 53.353 52.037 0.021 0.000 0.635 74 A CB -0.124 18.889 19.000 0.021 0.000 0.810 74 A HN 0.254 nan 8.150 nan 0.000 0.446 75 K N -0.689 119.690 120.400 -0.035 0.000 2.399 75 K HA 0.120 4.440 4.320 0.000 0.000 0.204 75 K C -0.491 175.952 176.600 -0.261 0.000 1.023 75 K CA -0.041 56.188 56.287 -0.097 0.000 1.127 75 K CB 0.215 32.698 32.500 -0.028 0.000 0.856 75 K HN 0.393 nan 8.250 nan 0.000 0.514 76 N N 1.232 119.698 118.700 -0.390 0.000 2.707 76 N HA -0.168 4.572 4.740 0.000 0.000 0.253 76 N C -1.315 173.470 175.510 -1.207 0.000 0.998 76 N CA 0.897 53.343 53.050 -1.008 0.000 0.751 76 N CB -1.129 36.934 38.487 -0.706 0.000 0.920 76 N HN 0.063 nan 8.380 nan 0.000 0.539 77 S N -0.431 114.748 115.700 -0.869 0.000 2.568 77 S HA 0.770 5.240 4.470 0.000 0.000 0.293 77 S C -0.662 173.644 174.600 -0.489 0.000 1.089 77 S CA -0.795 57.006 58.200 -0.664 0.000 0.945 77 S CB 2.459 65.347 63.200 -0.519 0.000 1.077 77 S HN 0.291 nan 8.310 nan 0.000 0.485 78 L N 2.559 123.503 121.223 -0.465 0.000 2.362 78 L HA 0.726 5.066 4.340 0.000 0.000 0.271 78 L C -2.081 174.656 176.870 -0.221 0.000 1.002 78 L CA -0.326 54.415 54.840 -0.165 0.000 0.818 78 L CB 1.117 43.178 42.059 0.003 0.000 1.298 78 L HN 0.657 nan 8.230 nan 0.000 0.420 79 Y N 4.613 125.166 120.300 0.422 0.000 2.499 79 Y HA 0.735 5.285 4.550 0.000 0.000 0.347 79 Y C -0.957 175.069 175.900 0.210 0.000 0.987 79 Y CA -0.964 57.325 58.100 0.316 0.000 1.044 79 Y CB 2.044 40.591 38.460 0.145 0.000 1.245 79 Y HN 0.510 nan 8.280 nan 0.000 0.461 80 L N 2.968 124.182 121.223 -0.015 0.000 2.441 80 L HA 0.562 4.902 4.340 0.000 0.000 0.270 80 L C -1.062 175.667 176.870 -0.236 0.000 0.973 80 L CA -0.608 53.977 54.840 -0.426 0.000 0.842 80 L CB 1.744 42.910 42.059 -1.488 0.000 1.239 80 L HN 0.733 nan 8.230 nan 0.000 0.406 81 Q N 4.047 123.795 119.800 -0.087 0.000 2.226 81 Q HA 0.908 5.248 4.340 0.000 0.000 0.256 81 Q C -1.845 174.124 176.000 -0.051 0.000 0.962 81 Q CA -0.285 55.478 55.803 -0.067 0.000 0.887 81 Q CB 1.578 30.299 28.738 -0.028 0.000 1.282 81 Q HN 0.737 nan 8.270 nan 0.000 0.449 82 L N 3.032 124.219 121.223 -0.060 0.000 2.643 82 L HA 0.567 4.907 4.340 0.000 0.000 0.257 82 L C -1.052 175.815 176.870 -0.005 0.000 0.922 82 L CA -0.810 54.012 54.840 -0.030 0.000 0.909 82 L CB 2.044 44.090 42.059 -0.021 0.000 1.424 82 L HN 0.783 nan 8.230 nan 0.000 0.422 83 R N -0.417 120.093 120.500 0.017 0.000 2.888 83 R HA 0.569 4.909 4.340 0.000 0.000 0.264 83 R C 0.664 177.001 176.300 0.061 0.000 1.045 83 R CA -0.336 55.783 56.100 0.031 0.000 0.962 83 R CB 1.534 31.848 30.300 0.023 0.000 1.210 83 R HN 0.562 nan 8.270 nan 0.000 0.479 84 S N 0.081 115.821 115.700 0.066 0.000 2.400 84 S HA -0.192 4.278 4.470 0.000 0.000 0.232 84 S C 1.099 175.759 174.600 0.100 0.000 1.025 84 S CA 1.504 59.757 58.200 0.089 0.000 0.993 84 S CB -0.384 62.865 63.200 0.082 0.000 0.808 84 S HN 0.696 nan 8.310 nan 0.000 0.478 85 E N 1.750 122.003 120.200 0.089 0.000 2.331 85 E HA -0.054 4.296 4.350 0.000 0.000 0.199 85 E C 1.134 177.812 176.600 0.129 0.000 1.008 85 E CA 1.047 57.506 56.400 0.099 0.000 0.843 85 E CB -0.386 29.366 29.700 0.086 0.000 0.761 85 E HN 0.612 nan 8.360 nan 0.000 0.507 86 D N -0.224 120.263 120.400 0.144 0.000 2.349 86 D HA 0.043 4.683 4.640 0.000 0.000 0.215 86 D C -0.190 176.263 176.300 0.256 0.000 1.016 86 D CA 0.224 54.355 54.000 0.219 0.000 0.870 86 D CB 0.140 41.055 40.800 0.191 0.000 0.917 86 D HN -0.046 nan 8.370 nan 0.000 0.524 87 S N 0.706 116.515 115.700 0.183 0.000 2.516 87 S HA 0.491 4.961 4.470 0.000 0.000 0.282 87 S C 0.340 175.038 174.600 0.163 0.000 1.286 87 S CA -0.298 58.008 58.200 0.177 0.000 1.066 87 S CB 1.244 64.534 63.200 0.149 0.000 0.884 87 S HN 0.355 nan 8.310 nan 0.000 0.491 88 A N 2.993 125.926 122.820 0.190 0.000 2.415 88 A HA 0.527 4.847 4.320 0.000 0.000 0.294 88 A C -1.767 175.859 177.584 0.070 0.000 1.019 88 A CA -0.836 51.238 52.037 0.062 0.000 0.603 88 A CB 0.435 19.371 19.000 -0.107 0.000 1.382 88 A HN 0.622 nan 8.150 nan 0.000 0.483 89 L N 1.052 122.223 121.223 -0.086 0.000 2.276 89 L HA 0.516 4.856 4.340 0.000 0.000 0.286 89 L C -1.382 175.263 176.870 -0.376 0.000 1.061 89 L CA -0.409 54.324 54.840 -0.179 0.000 0.807 89 L CB 0.814 42.706 42.059 -0.279 0.000 1.177 89 L HN 0.699 nan 8.230 nan 0.000 0.429 90 Y N 3.206 123.345 120.300 -0.267 0.000 2.331 90 Y HA 0.376 4.926 4.550 0.000 0.000 0.338 90 Y C -0.571 175.282 175.900 -0.078 0.000 0.992 90 Y CA -0.405 57.639 58.100 -0.094 0.000 1.121 90 Y CB 1.001 39.475 38.460 0.022 0.000 1.184 90 Y HN 0.304 nan 8.280 nan 0.000 0.469 91 Y N 1.436 121.973 120.300 0.395 0.000 2.360 91 Y HA 0.426 4.976 4.550 0.000 0.000 0.337 91 Y C -0.022 175.915 175.900 0.062 0.000 1.039 91 Y CA -1.217 57.049 58.100 0.276 0.000 1.109 91 Y CB 1.371 40.015 38.460 0.308 0.000 1.201 91 Y HN 0.586 nan 8.280 nan 0.000 0.458 92 c N 4.863 123.459 118.600 -0.006 0.000 2.285 92 c HA 0.853 5.423 4.570 0.000 0.000 0.335 92 c C -0.571 173.309 174.090 -0.352 0.000 1.267 92 c CA -0.360 55.645 56.329 -0.539 0.000 1.762 92 c CB -1.518 40.724 42.510 -0.446 0.000 2.365 92 c HN 0.622 nan 8.230 nan 0.000 0.527 93 V N 6.935 126.545 119.914 -0.507 0.000 2.789 93 V HA 0.571 4.691 4.120 0.000 0.000 0.311 93 V C -0.161 175.713 176.094 -0.367 0.000 1.073 93 V CA -0.768 61.195 62.300 -0.561 0.000 0.921 93 V CB 1.757 32.956 31.823 -1.041 0.000 1.009 93 V HN 0.857 nan 8.190 nan 0.000 0.426 94 R N 2.546 122.880 120.500 -0.277 0.000 2.349 94 R HA 0.649 4.989 4.340 0.000 0.000 0.299 94 R C -1.294 174.962 176.300 -0.074 0.000 1.027 94 R CA -0.652 55.354 56.100 -0.156 0.000 0.958 94 R CB 1.245 31.374 30.300 -0.285 0.000 1.047 94 R HN 0.599 nan 8.270 nan 0.000 0.468 95 L N 4.222 125.490 121.223 0.075 0.000 2.280 95 L HA 0.323 4.663 4.340 0.000 0.000 0.287 95 L C -1.120 175.892 176.870 0.236 0.000 1.023 95 L CA -0.331 54.586 54.840 0.128 0.000 0.819 95 L CB 1.428 43.597 42.059 0.185 0.000 1.212 95 L HN 0.566 nan 8.230 nan 0.000 0.420 96 D N 4.154 124.653 120.400 0.166 0.000 2.316 96 D HA 0.148 4.788 4.640 0.000 0.000 0.245 96 D C -1.310 175.045 176.300 0.091 0.000 1.171 96 D CA 0.289 54.406 54.000 0.195 0.000 0.856 96 D CB 0.298 41.185 40.800 0.144 0.000 1.090 96 D HN 0.388 nan 8.370 nan 0.000 0.476 97 F N 3.869 123.751 119.950 -0.112 0.000 2.311 97 F HA 0.229 4.756 4.527 0.000 0.000 0.371 97 F C -0.456 175.249 175.800 -0.158 0.000 1.083 97 F CA -0.868 56.986 58.000 -0.244 0.000 1.113 97 F CB 0.769 39.490 39.000 -0.464 0.000 1.349 97 F HN 0.159 nan 8.300 nan 0.000 0.470 98 D N 5.466 125.766 120.400 -0.166 0.000 2.473 98 D HA 0.112 4.752 4.640 0.000 0.000 0.226 98 D C 0.166 176.364 176.300 -0.170 0.000 1.089 98 D CA -0.227 53.712 54.000 -0.101 0.000 0.883 98 D CB 1.318 42.068 40.800 -0.084 0.000 1.029 98 D HN 0.351 nan 8.370 nan 0.000 0.517 99 V N 2.797 122.663 119.914 -0.079 0.000 3.102 99 V HA 0.226 4.346 4.120 0.000 0.000 0.371 99 V C 0.268 176.326 176.094 -0.059 0.000 1.414 99 V CA -0.153 62.097 62.300 -0.085 0.000 1.565 99 V CB -1.210 30.635 31.823 0.037 0.000 1.273 99 V HN 0.378 nan 8.190 nan 0.000 0.478 100 L N 1.312 122.564 121.223 0.049 0.000 2.360 100 L HA 0.443 4.783 4.340 0.000 0.000 0.265 100 L C 1.108 178.063 176.870 0.142 0.000 1.066 100 L CA -0.401 54.464 54.840 0.041 0.000 0.929 100 L CB 0.743 42.849 42.059 0.079 0.000 1.306 100 L HN 0.270 nan 8.230 nan 0.000 0.434 101 D N 1.712 122.111 120.400 -0.001 0.000 2.173 101 D HA -0.184 4.456 4.640 0.000 0.000 0.205 101 D C 0.014 176.171 176.300 -0.239 0.000 1.002 101 D CA 1.999 55.909 54.000 -0.150 0.000 0.881 101 D CB 0.101 40.842 40.800 -0.098 0.000 1.062 101 D HN 0.177 nan 8.370 nan 0.000 0.459 102 Y N -1.529 118.787 120.300 0.026 0.000 2.360 102 Y HA 0.356 4.906 4.550 0.000 0.000 0.337 102 Y C -0.393 175.561 175.900 0.090 0.000 1.039 102 Y CA -0.848 57.297 58.100 0.075 0.000 1.109 102 Y CB 1.199 39.590 38.460 -0.114 0.000 1.201 102 Y HN -0.034 nan 8.280 nan 0.000 0.458 103 W N 1.038 122.364 121.300 0.043 0.000 2.736 103 W HA 0.676 5.336 4.660 -0.000 0.000 0.335 103 W C 0.308 176.860 176.519 0.056 0.000 1.059 103 W CA -1.371 55.976 57.345 0.005 0.000 1.226 103 W CB 1.423 30.822 29.460 -0.101 0.000 1.416 103 W HN 0.681 nan 8.180 nan 0.000 0.505 104 G N 0.447 109.424 108.800 0.296 0.000 2.588 104 G HA2 0.208 4.168 3.960 0.000 0.000 0.281 104 G HA3 0.208 4.168 3.960 0.000 0.000 0.281 104 G C 0.158 175.273 174.900 0.357 0.000 1.236 104 G CA -0.467 44.782 45.100 0.249 0.000 0.969 104 G HN 0.585 nan 8.290 nan 0.000 0.504 105 Q N -0.422 119.548 119.800 0.283 0.000 2.403 105 Q HA 0.273 4.613 4.340 0.000 0.000 0.203 105 Q C 1.131 177.354 176.000 0.372 0.000 0.932 105 Q CA 0.450 56.439 55.803 0.311 0.000 0.945 105 Q CB 0.363 29.208 28.738 0.178 0.000 1.045 105 Q HN 0.992 nan 8.270 nan 0.000 0.511 106 G N 0.950 109.939 108.800 0.314 0.000 2.712 106 G HA2 -0.204 3.756 3.960 0.000 0.000 0.686 106 G HA3 -0.204 3.756 3.960 0.000 0.000 0.686 106 G C -0.735 174.188 174.900 0.038 0.000 1.321 106 G CA -0.294 44.829 45.100 0.039 0.000 0.813 106 G HN 0.071 nan 8.290 nan 0.000 0.599 107 T N -0.226 114.347 114.554 0.033 0.000 2.848 107 T HA 0.653 5.003 4.350 0.000 0.000 0.285 107 T C 0.311 175.035 174.700 0.041 0.000 0.995 107 T CA 0.589 62.718 62.100 0.048 0.000 0.970 107 T CB 1.378 70.293 68.868 0.078 0.000 0.976 107 T HN 1.402 nan 8.240 nan 0.000 0.441 108 S N 3.059 118.767 115.700 0.012 0.000 2.545 108 S HA 0.632 5.102 4.470 0.000 0.000 0.275 108 S C -0.583 174.028 174.600 0.019 0.000 1.299 108 S CA -0.487 57.725 58.200 0.020 0.000 1.048 108 S CB 0.264 63.454 63.200 -0.018 0.000 0.938 108 S HN 0.587 nan 8.310 nan 0.000 0.496 109 V N 4.797 124.756 119.914 0.075 0.000 2.531 109 V HA 0.496 4.616 4.120 0.000 0.000 0.301 109 V C -0.349 175.783 176.094 0.062 0.000 1.034 109 V CA -0.671 61.649 62.300 0.034 0.000 0.865 109 V CB 2.090 33.901 31.823 -0.021 0.000 0.995 109 V HN 0.917 nan 8.190 nan 0.000 0.424 110 T N 4.017 118.580 114.554 0.016 0.000 2.840 110 T HA 0.529 4.879 4.350 0.000 0.000 0.287 110 T C -0.471 174.271 174.700 0.069 0.000 0.991 110 T CA -0.427 61.697 62.100 0.040 0.000 0.964 110 T CB 1.682 70.519 68.868 -0.053 0.000 0.954 110 T HN 0.325 nan 8.240 nan 0.000 0.438 111 V N 3.223 123.204 119.914 0.111 0.000 2.370 111 V HA 0.812 4.932 4.120 0.000 0.000 0.279 111 V C 0.180 176.368 176.094 0.157 0.000 1.029 111 V CA -0.305 62.059 62.300 0.107 0.000 0.870 111 V CB 1.104 32.979 31.823 0.087 0.000 0.984 111 V HN 0.963 nan 8.190 nan 0.000 0.451 112 S N 2.645 118.444 115.700 0.165 0.000 2.597 112 S HA 0.312 4.782 4.470 0.000 0.000 0.274 112 S C 0.720 175.402 174.600 0.137 0.000 1.132 112 S CA 0.135 58.446 58.200 0.185 0.000 0.835 112 S CB 1.880 65.299 63.200 0.365 0.000 1.092 112 S HN 0.986 nan 8.310 nan 0.000 0.457 113 S N 2.231 117.979 115.700 0.079 0.000 2.478 113 S HA 0.426 4.896 4.470 0.000 0.000 0.222 113 S C 1.108 175.739 174.600 0.051 0.000 1.008 113 S CA 0.494 58.725 58.200 0.052 0.000 0.928 113 S CB -0.526 62.686 63.200 0.021 0.000 0.781 113 S HN 1.361 nan 8.310 nan 0.000 0.518 114 A N 2.302 125.138 122.820 0.025 0.000 2.455 114 A HA 0.510 4.830 4.320 0.000 0.000 0.244 114 A C 0.698 178.353 177.584 0.118 0.000 1.099 114 A CA 0.200 52.217 52.037 -0.033 0.000 0.786 114 A CB -0.138 18.664 19.000 -0.329 0.000 1.051 114 A HN 0.866 nan 8.150 nan 0.000 0.508 115 S N -0.466 115.298 115.700 0.107 0.000 2.638 115 S HA 0.632 5.102 4.470 0.000 0.000 0.298 115 S C 0.182 174.969 174.600 0.312 0.000 1.111 115 S CA 0.027 58.336 58.200 0.182 0.000 1.027 115 S CB 0.998 64.260 63.200 0.104 0.000 1.064 115 S HN 1.568 nan 8.310 nan 0.000 0.525 116 T N -0.724 114.000 114.554 0.283 0.000 2.937 116 T HA 0.278 4.628 4.350 0.000 0.000 0.316 116 T C -0.355 174.518 174.700 0.289 0.000 1.079 116 T CA -0.382 61.908 62.100 0.318 0.000 1.131 116 T CB 0.044 69.025 68.868 0.187 0.000 1.000 116 T HN 0.804 nan 8.240 nan 0.000 0.549 117 K N 1.502 122.112 120.400 0.349 0.000 2.565 117 K HA 0.479 4.799 4.320 0.000 0.000 0.249 117 K C 0.303 177.035 176.600 0.221 0.000 0.958 117 K CA -0.738 55.694 56.287 0.242 0.000 0.806 117 K CB 1.514 34.133 32.500 0.197 0.000 1.194 117 K HN 0.979 nan 8.250 nan 0.000 0.434 118 G N 4.392 113.292 108.800 0.167 0.000 2.491 118 G HA2 0.184 4.144 3.960 0.000 0.000 0.238 118 G HA3 0.184 4.144 3.960 0.000 0.000 0.238 118 G C -2.307 172.606 174.900 0.023 0.000 1.277 118 G CA -0.670 44.498 45.100 0.113 0.000 0.851 118 G HN 0.409 nan 8.290 nan 0.000 0.573 119 P HA 0.290 nan 4.420 nan 0.000 0.279 119 P C -0.523 176.712 177.300 -0.108 0.000 1.252 119 P CA -0.477 62.596 63.100 -0.045 0.000 0.811 119 P CB 1.669 33.272 31.700 -0.162 0.000 1.035 120 S N 0.156 115.755 115.700 -0.169 0.000 2.489 120 S HA 0.403 4.873 4.470 0.000 0.000 0.291 120 S C -0.215 174.014 174.600 -0.618 0.000 1.151 120 S CA -0.588 57.371 58.200 -0.402 0.000 1.082 120 S CB 0.819 63.736 63.200 -0.473 0.000 1.019 120 S HN 0.201 nan 8.310 nan 0.000 0.492 121 V N 4.705 124.255 119.914 -0.607 0.000 2.334 121 V HA 0.492 4.612 4.120 0.000 0.000 0.281 121 V C -1.131 174.704 176.094 -0.432 0.000 1.016 121 V CA -0.582 61.449 62.300 -0.448 0.000 0.832 121 V CB 0.130 31.816 31.823 -0.227 0.000 0.999 121 V HN 0.689 nan 8.190 nan 0.000 0.439 122 F N 6.317 126.291 119.950 0.039 0.000 2.450 122 F HA 0.664 5.191 4.527 0.000 0.000 0.332 122 F C -2.020 173.818 175.800 0.063 0.000 1.093 122 F CA -3.108 54.920 58.000 0.046 0.000 1.003 122 F CB 1.646 40.674 39.000 0.047 0.000 1.151 122 F HN 0.269 nan 8.300 nan 0.000 0.474 123 P HA 0.283 nan 4.420 nan 0.000 0.284 123 P C -0.871 176.539 177.300 0.183 0.000 1.253 123 P CA -0.251 62.970 63.100 0.202 0.000 0.800 123 P CB 1.622 33.424 31.700 0.171 0.000 0.961 124 L N 2.248 123.580 121.223 0.181 0.000 2.417 124 L HA 0.381 4.721 4.340 0.000 0.000 0.258 124 L C 0.930 177.867 176.870 0.112 0.000 1.088 124 L CA -0.826 54.097 54.840 0.138 0.000 0.975 124 L CB 0.458 42.604 42.059 0.145 0.000 1.341 124 L HN 0.406 nan 8.230 nan 0.000 0.431 125 A N 3.726 126.603 122.820 0.096 0.000 2.531 125 A HA 0.338 4.658 4.320 0.000 0.000 0.236 125 A C -2.182 175.433 177.584 0.052 0.000 1.062 125 A CA -0.633 51.451 52.037 0.079 0.000 0.760 125 A CB -0.458 18.584 19.000 0.070 0.000 0.995 125 A HN 0.373 nan 8.150 nan 0.000 0.501 126 P HA 0.146 nan 4.420 nan 0.000 0.271 126 P C -0.091 177.222 177.300 0.023 0.000 1.220 126 P CA 0.018 63.130 63.100 0.019 0.000 0.768 126 P CB 0.855 32.567 31.700 0.020 0.000 0.848 127 S N 2.294 118.002 115.700 0.013 0.000 2.516 127 S HA 0.044 4.514 4.470 0.000 0.000 0.282 127 S C 1.615 176.224 174.600 0.015 0.000 1.286 127 S CA 0.213 58.421 58.200 0.014 0.000 1.066 127 S CB -0.043 63.162 63.200 0.008 0.000 0.884 127 S HN 0.503 nan 8.310 nan 0.000 0.491 128 S N 4.651 120.361 115.700 0.017 0.000 2.353 128 S HA -0.186 4.284 4.470 0.000 0.000 0.222 128 S C 1.190 175.798 174.600 0.013 0.000 1.035 128 S CA 1.379 59.589 58.200 0.017 0.000 1.025 128 S CB -0.588 62.622 63.200 0.016 0.000 0.902 128 S HN 0.917 nan 8.310 nan 0.000 0.440 129 K N 1.171 121.577 120.400 0.010 0.000 2.827 129 K HA 0.461 4.781 4.320 0.000 0.000 0.222 129 K C 0.219 176.822 176.600 0.006 0.000 1.114 129 K CA -0.235 56.056 56.287 0.008 0.000 1.206 129 K CB 0.311 32.815 32.500 0.007 0.000 1.035 129 K HN 0.183 nan 8.250 nan 0.000 0.464 134 S N 2.223 117.922 115.700 -0.001 0.000 3.355 134 S HA 0.466 4.936 4.470 0.000 0.000 0.293 134 S C 1.661 176.261 174.600 -0.001 0.000 1.197 134 S CA 0.424 58.624 58.200 -0.000 0.000 1.117 134 S CB -0.678 62.522 63.200 0.000 0.000 1.587 134 S HN 1.570 nan 8.310 nan 0.000 0.536 135 G N 1.682 110.482 108.800 -0.000 0.000 2.221 135 G HA2 -0.108 3.853 3.960 0.000 0.000 0.265 135 G HA3 -0.108 3.853 3.960 0.000 0.000 0.265 135 G C 0.919 175.818 174.900 -0.001 0.000 1.041 135 G CA 0.128 45.228 45.100 -0.000 0.000 0.807 135 G HN 1.682 nan 8.290 nan 0.000 0.502 136 G N -2.444 106.355 108.800 -0.001 0.000 2.162 136 G HA2 -0.077 3.883 3.960 0.000 0.000 0.260 136 G HA3 -0.077 3.883 3.960 0.000 0.000 0.260 136 G C 0.402 175.299 174.900 -0.005 0.000 0.976 136 G CA 0.967 46.066 45.100 -0.001 0.000 0.655 136 G HN 1.681 nan 8.290 nan 0.000 0.533 137 T N 0.828 115.377 114.554 -0.008 0.000 2.882 137 T HA 0.706 5.056 4.350 0.000 0.000 0.287 137 T C 0.406 175.093 174.700 -0.022 0.000 0.992 137 T CA 0.519 62.608 62.100 -0.018 0.000 1.076 137 T CB 1.848 70.706 68.868 -0.017 0.000 0.961 137 T HN 1.364 nan 8.240 nan 0.000 0.490 138 A N 1.809 124.605 122.820 -0.039 0.000 2.355 138 A HA 0.903 5.224 4.320 0.000 0.000 0.324 138 A C -0.563 176.972 177.584 -0.082 0.000 1.117 138 A CA -0.906 51.103 52.037 -0.046 0.000 0.785 138 A CB 1.262 20.238 19.000 -0.040 0.000 1.254 138 A HN 1.056 nan 8.150 nan 0.000 0.453 139 A N 1.077 123.854 122.820 -0.072 0.000 2.393 139 A HA 0.787 5.107 4.320 0.000 0.000 0.306 139 A C -0.855 176.674 177.584 -0.091 0.000 1.050 139 A CA -0.436 51.546 52.037 -0.091 0.000 0.724 139 A CB 0.800 19.779 19.000 -0.034 0.000 1.248 139 A HN 2.029 nan 8.150 nan 0.000 0.424 140 L N -0.339 120.791 121.223 -0.155 0.000 2.491 140 L HA 1.101 5.441 4.340 0.000 0.000 0.254 140 L C 0.037 176.857 176.870 -0.083 0.000 1.048 140 L CA -0.012 54.767 54.840 -0.102 0.000 0.855 140 L CB 1.434 43.404 42.059 -0.149 0.000 1.466 140 L HN 1.416 nan 8.230 nan 0.000 0.409 141 G N -1.380 107.495 108.800 0.125 0.000 2.490 141 G HA2 0.557 4.517 3.960 0.000 0.000 0.308 141 G HA3 0.557 4.517 3.960 0.000 0.000 0.308 141 G C -2.006 173.181 174.900 0.479 0.000 1.286 141 G CA -0.297 45.022 45.100 0.364 0.000 0.825 141 G HN 0.815 nan 8.290 nan 0.000 0.479 142 c N -0.534 118.330 118.600 0.441 0.000 2.547 142 c HA 0.723 5.293 4.570 0.000 0.000 0.313 142 c C -0.626 173.580 174.090 0.193 0.000 1.191 142 c CA -0.526 55.944 56.329 0.234 0.000 1.474 142 c CB 0.850 43.386 42.510 0.042 0.000 2.081 142 c HN 0.771 nan 8.230 nan 0.000 0.476 143 L N 4.483 125.808 121.223 0.169 0.000 2.276 143 L HA 0.660 5.000 4.340 0.000 0.000 0.286 143 L C -0.620 176.303 176.870 0.088 0.000 1.024 143 L CA 0.185 55.129 54.840 0.174 0.000 0.826 143 L CB 1.046 43.255 42.059 0.249 0.000 1.211 143 L HN 0.507 nan 8.230 nan 0.000 0.422 144 V N 6.019 125.987 119.914 0.090 0.000 2.318 144 V HA 0.466 4.586 4.120 0.000 0.000 0.271 144 V C -0.049 176.150 176.094 0.176 0.000 1.030 144 V CA -0.540 61.784 62.300 0.040 0.000 0.844 144 V CB 0.668 32.491 31.823 -0.000 0.000 1.015 144 V HN 0.853 nan 8.190 nan 0.000 0.460 145 K N 2.417 122.882 120.400 0.109 0.000 2.395 145 K HA 0.691 5.011 4.320 0.000 0.000 0.247 145 K C -0.765 175.920 176.600 0.142 0.000 0.973 145 K CA -0.811 55.577 56.287 0.169 0.000 0.828 145 K CB 1.662 34.268 32.500 0.177 0.000 1.272 145 K HN 0.276 nan 8.250 nan 0.000 0.439 146 D N 0.958 121.403 120.400 0.075 0.000 2.956 146 D HA -0.190 4.450 4.640 0.000 0.000 0.240 146 D C -1.255 175.093 176.300 0.079 0.000 1.141 146 D CA 1.414 55.431 54.000 0.029 0.000 0.820 146 D CB -1.315 39.519 40.800 0.056 0.000 0.988 146 D HN 0.611 nan 8.370 nan 0.000 0.417 147 Y N -1.376 118.948 120.300 0.039 0.000 2.605 147 Y HA 0.818 5.368 4.550 0.000 0.000 0.343 147 Y C -1.148 174.883 175.900 0.219 0.000 1.036 147 Y CA -1.826 56.256 58.100 -0.030 0.000 1.065 147 Y CB 1.643 39.894 38.460 -0.347 0.000 1.288 147 Y HN -0.025 nan 8.280 nan 0.000 0.481 148 F N 3.339 123.430 119.950 0.235 0.000 2.654 148 F HA 0.655 5.182 4.527 0.000 0.000 0.314 148 F C -3.118 172.939 175.800 0.428 0.000 1.116 148 F CA -1.904 56.286 58.000 0.317 0.000 1.017 148 F CB 2.298 41.391 39.000 0.155 0.000 1.285 148 F HN 0.469 nan 8.300 nan 0.000 0.448 149 P HA 0.296 nan 4.420 nan 0.000 0.336 149 P C -1.034 176.281 177.300 0.026 0.000 1.288 149 P CA -0.258 62.397 63.100 -0.743 0.000 0.766 149 P CB 1.375 32.467 31.700 -1.014 0.000 1.461 150 E N 0.081 120.186 120.200 -0.158 0.000 2.374 150 E HA 0.276 4.626 4.350 0.000 0.000 0.260 150 E C -1.813 174.767 176.600 -0.034 0.000 1.101 150 E CA -1.100 55.252 56.400 -0.080 0.000 0.907 150 E CB 0.061 29.564 29.700 -0.328 0.000 1.014 150 E HN 0.441 nan 8.360 nan 0.000 0.427 151 P HA 0.357 nan 4.420 nan 0.000 0.296 151 P C -1.319 176.002 177.300 0.035 0.000 1.297 151 P CA -0.598 62.517 63.100 0.024 0.000 0.947 151 P CB 1.746 33.436 31.700 -0.015 0.000 1.366 152 V N -0.427 119.444 119.914 -0.073 0.000 2.914 152 V HA 0.696 4.816 4.120 0.000 0.000 0.314 152 V C -0.735 175.297 176.094 -0.102 0.000 1.084 152 V CA -0.452 61.747 62.300 -0.169 0.000 0.963 152 V CB 1.971 33.473 31.823 -0.536 0.000 1.025 152 V HN 0.889 nan 8.190 nan 0.000 0.432 153 T N 3.044 117.543 114.554 -0.092 0.000 2.856 153 T HA 0.857 5.207 4.350 0.000 0.000 0.283 153 T C -0.663 173.984 174.700 -0.088 0.000 1.008 153 T CA -0.577 61.485 62.100 -0.064 0.000 0.997 153 T CB 1.555 70.395 68.868 -0.046 0.000 0.992 153 T HN 0.701 nan 8.240 nan 0.000 0.454 163 S N -0.125 115.604 115.700 0.048 0.000 3.477 163 S HA -0.244 4.226 4.470 0.000 0.000 0.357 163 S C 1.289 175.911 174.600 0.037 0.000 1.083 163 S CA 2.374 60.589 58.200 0.023 0.000 1.042 163 S CB -1.243 61.967 63.200 0.016 0.000 0.911 163 S HN 1.229 nan 8.310 nan 0.000 0.490 164 G N -1.241 107.597 108.800 0.064 0.000 2.213 164 G HA2 -0.152 3.808 3.960 0.000 0.000 0.236 164 G HA3 -0.152 3.808 3.960 0.000 0.000 0.236 164 G C 1.004 175.947 174.900 0.071 0.000 0.991 164 G CA 0.984 46.122 45.100 0.064 0.000 0.629 164 G HN 1.668 nan 8.290 nan 0.000 0.517 165 A N -0.558 122.308 122.820 0.077 0.000 1.902 165 A HA 0.448 4.768 4.320 0.000 0.000 0.217 165 A C 1.377 179.009 177.584 0.080 0.000 1.181 165 A CA 1.849 53.927 52.037 0.068 0.000 0.623 165 A CB -0.094 18.945 19.000 0.064 0.000 0.818 165 A HN 1.464 nan 8.150 nan 0.000 0.443 166 L N 0.891 122.189 121.223 0.125 0.000 2.257 166 L HA 0.503 4.843 4.340 0.000 0.000 0.290 166 L C 0.741 177.668 176.870 0.095 0.000 1.044 166 L CA 1.111 56.018 54.840 0.113 0.000 0.810 166 L CB 1.182 43.342 42.059 0.167 0.000 1.193 166 L HN 0.287 nan 8.230 nan 0.000 0.425 167 T N -1.314 113.259 114.554 0.031 0.000 2.993 167 T HA 0.237 4.587 4.350 0.000 0.000 0.260 167 T C 0.562 175.227 174.700 -0.057 0.000 0.939 167 T CA 0.093 62.198 62.100 0.009 0.000 0.886 167 T CB -0.144 68.734 68.868 0.017 0.000 1.209 167 T HN 0.449 nan 8.240 nan 0.000 0.518 168 S N 1.845 117.506 115.700 -0.064 0.000 2.499 168 S HA 0.618 5.088 4.470 0.000 0.000 0.275 168 S C 0.893 175.399 174.600 -0.157 0.000 1.257 168 S CA 0.192 58.335 58.200 -0.095 0.000 1.050 168 S CB 0.304 63.468 63.200 -0.060 0.000 0.937 168 S HN 1.185 nan 8.310 nan 0.000 0.490 172 H N 1.871 120.863 119.070 -0.129 0.000 2.906 172 H HA 0.519 5.075 4.556 0.000 0.000 0.324 172 H C -0.723 174.442 175.328 -0.271 0.000 0.973 172 H CA -0.382 55.500 56.048 -0.276 0.000 1.321 172 H CB 2.203 31.720 29.762 -0.408 0.000 1.535 172 H HN 0.589 nan 8.280 nan 0.000 0.518 173 T N 5.079 119.571 114.554 -0.104 0.000 2.770 173 T HA 0.297 4.647 4.350 0.000 0.000 0.297 173 T C 0.384 175.024 174.700 -0.100 0.000 0.997 173 T CA -0.499 61.603 62.100 0.004 0.000 0.949 173 T CB 0.072 68.987 68.868 0.078 0.000 0.941 173 T HN 0.160 nan 8.240 nan 0.000 0.457 174 F N 4.634 124.659 119.950 0.126 0.000 2.410 174 F HA 0.343 4.871 4.527 0.000 0.000 0.334 174 F C -1.302 174.555 175.800 0.095 0.000 1.134 174 F CA -2.142 55.916 58.000 0.097 0.000 1.227 174 F CB 0.187 39.239 39.000 0.086 0.000 1.194 174 F HN 0.330 nan 8.300 nan 0.000 0.571 175 P HA 0.148 nan 4.420 nan 0.000 0.268 175 P C -0.869 176.555 177.300 0.207 0.000 1.204 175 P CA -0.288 62.922 63.100 0.184 0.000 0.768 175 P CB 0.675 32.465 31.700 0.149 0.000 0.842 176 A N 3.348 126.281 122.820 0.189 0.000 2.466 176 A HA 0.395 4.715 4.320 0.000 0.000 0.238 176 A C 0.457 178.181 177.584 0.233 0.000 1.074 176 A CA -0.235 51.939 52.037 0.228 0.000 0.774 176 A CB -0.057 19.088 19.000 0.242 0.000 1.015 176 A HN 0.509 nan 8.150 nan 0.000 0.498 177 V N 0.493 120.547 119.914 0.232 0.000 2.628 177 V HA 0.687 4.807 4.120 0.000 0.000 0.306 177 V C -0.384 175.809 176.094 0.165 0.000 1.045 177 V CA -1.082 61.329 62.300 0.185 0.000 0.905 177 V CB 1.422 33.304 31.823 0.099 0.000 0.997 177 V HN 0.892 nan 8.190 nan 0.000 0.436 178 L N 4.483 125.755 121.223 0.082 0.000 2.283 178 L HA 0.461 4.801 4.340 0.000 0.000 0.287 178 L C 0.433 177.217 176.870 -0.144 0.000 1.073 178 L CA 0.489 55.213 54.840 -0.193 0.000 0.822 178 L CB 0.352 42.312 42.059 -0.164 0.000 1.186 178 L HN 0.910 nan 8.230 nan 0.000 0.436 179 Q N 2.294 121.990 119.800 -0.174 0.000 2.396 179 Q HA 0.364 4.704 4.340 0.000 0.000 0.221 179 Q C 0.688 176.616 176.000 -0.121 0.000 1.025 179 Q CA -0.213 55.525 55.803 -0.109 0.000 0.946 179 Q CB 0.534 29.218 28.738 -0.090 0.000 1.224 179 Q HN 0.836 nan 8.270 nan 0.000 0.539 183 G N 1.518 110.197 108.800 -0.201 0.000 2.157 183 G HA2 -0.182 3.778 3.960 0.000 0.000 0.248 183 G HA3 -0.182 3.778 3.960 0.000 0.000 0.248 183 G C -0.181 174.500 174.900 -0.365 0.000 0.979 183 G CA 0.316 45.247 45.100 -0.281 0.000 0.650 183 G HN 0.710 nan 8.290 nan 0.000 0.529 184 L N -0.260 120.782 121.223 -0.303 0.000 2.331 184 L HA 0.688 5.028 4.340 0.000 0.000 0.275 184 L C 0.474 177.101 176.870 -0.405 0.000 1.022 184 L CA -1.519 53.160 54.840 -0.268 0.000 0.812 184 L CB 1.061 43.035 42.059 -0.140 0.000 1.257 184 L HN 0.052 nan 8.230 nan 0.000 0.435 185 Y N 0.468 120.559 120.300 -0.348 0.000 2.316 185 Y HA 0.460 5.010 4.550 0.000 0.000 0.324 185 Y C 0.581 176.142 175.900 -0.565 0.000 1.267 185 Y CA 0.043 57.826 58.100 -0.529 0.000 1.311 185 Y CB 1.708 39.676 38.460 -0.820 0.000 1.267 185 Y HN 0.474 nan 8.280 nan 0.000 0.516 186 S N 1.732 117.415 115.700 -0.028 0.000 2.537 186 S HA 0.788 5.258 4.470 0.000 0.000 0.271 186 S C -2.010 172.733 174.600 0.237 0.000 1.148 186 S CA -0.650 57.630 58.200 0.133 0.000 0.868 186 S CB 0.602 63.852 63.200 0.085 0.000 1.115 186 S HN 0.621 nan 8.310 nan 0.000 0.461 187 L N 0.667 122.060 121.223 0.283 0.000 2.671 187 L HA 0.935 5.275 4.340 0.000 0.000 0.259 187 L C -0.947 176.060 176.870 0.228 0.000 1.021 187 L CA -0.485 54.508 54.840 0.254 0.000 0.871 187 L CB 1.364 43.593 42.059 0.285 0.000 1.472 187 L HN 0.432 nan 8.230 nan 0.000 0.410 188 S N 0.050 115.910 115.700 0.268 0.000 2.536 188 S HA 0.845 5.316 4.470 0.000 0.000 0.298 188 S C -0.953 173.897 174.600 0.417 0.000 1.083 188 S CA -0.614 57.762 58.200 0.294 0.000 0.995 188 S CB 1.682 65.013 63.200 0.218 0.000 1.058 188 S HN 0.838 nan 8.310 nan 0.000 0.488 189 S N 1.730 117.659 115.700 0.382 0.000 2.647 189 S HA 0.727 5.197 4.470 0.000 0.000 0.300 189 S C -0.755 174.136 174.600 0.485 0.000 1.129 189 S CA -0.585 57.874 58.200 0.431 0.000 1.029 189 S CB 0.407 63.856 63.200 0.415 0.000 1.007 189 S HN 0.725 nan 8.310 nan 0.000 0.484 190 V N 2.251 122.368 119.914 0.338 0.000 3.074 190 V HA 1.012 5.132 4.120 0.000 0.000 0.314 190 V C -0.657 175.344 176.094 -0.155 0.000 1.117 190 V CA -0.784 61.595 62.300 0.132 0.000 1.014 190 V CB 1.591 33.537 31.823 0.204 0.000 1.057 190 V HN 0.753 nan 8.190 nan 0.000 0.438 191 V N 1.898 121.580 119.914 -0.386 0.000 2.817 191 V HA 0.730 4.850 4.120 0.000 0.000 0.303 191 V C -0.106 175.750 176.094 -0.396 0.000 1.151 191 V CA 0.595 62.594 62.300 -0.502 0.000 0.929 191 V CB 2.331 33.617 31.823 -0.897 0.000 1.030 191 V HN 1.526 nan 8.190 nan 0.000 0.427 192 T N 3.927 118.321 114.554 -0.266 0.000 2.922 192 T HA 0.853 5.203 4.350 0.000 0.000 0.285 192 T C -0.286 174.282 174.700 -0.221 0.000 1.005 192 T CA -0.080 61.902 62.100 -0.197 0.000 1.061 192 T CB 1.528 70.338 68.868 -0.096 0.000 1.007 192 T HN 1.840 nan 8.240 nan 0.000 0.502 193 V N -1.878 117.925 119.914 -0.185 0.000 3.120 193 V HA 0.731 4.851 4.120 0.000 0.000 0.303 193 V C -3.130 172.928 176.094 -0.060 0.000 1.238 193 V CA -2.894 59.326 62.300 -0.132 0.000 1.008 193 V CB 1.863 33.576 31.823 -0.183 0.000 1.064 193 V HN 0.807 nan 8.190 nan 0.000 0.434 194 P HA 0.079 nan 4.420 nan 0.000 0.266 194 P C 1.021 178.329 177.300 0.013 0.000 1.215 194 P CA 0.726 63.825 63.100 -0.002 0.000 0.763 194 P CB 1.468 33.173 31.700 0.009 0.000 0.806 195 S N 3.523 119.226 115.700 0.005 0.000 2.402 195 S HA -0.153 4.317 4.470 0.000 0.000 0.233 195 S C 1.517 176.134 174.600 0.029 0.000 1.030 195 S CA 1.765 59.974 58.200 0.015 0.000 1.003 195 S CB -0.857 62.347 63.200 0.007 0.000 0.813 195 S HN 0.561 nan 8.310 nan 0.000 0.477 196 S N 0.730 116.444 115.700 0.023 0.000 2.881 196 S HA 0.123 4.593 4.470 0.000 0.000 0.228 196 S C 1.089 175.708 174.600 0.032 0.000 0.965 196 S CA 0.488 58.702 58.200 0.024 0.000 0.998 196 S CB -0.315 62.895 63.200 0.016 0.000 0.795 196 S HN 0.695 nan 8.310 nan 0.000 0.518 197 S N -0.284 115.446 115.700 0.049 0.000 2.787 197 S HA 0.325 4.795 4.470 0.000 0.000 0.255 197 S C 0.237 174.888 174.600 0.085 0.000 1.051 197 S CA -0.562 57.673 58.200 0.059 0.000 1.124 197 S CB -0.484 62.759 63.200 0.071 0.000 1.104 197 S HN 0.428 nan 8.310 nan 0.000 0.623 198 L N 2.771 124.053 121.223 0.097 0.000 2.449 198 L HA 0.435 4.775 4.340 0.000 0.000 0.266 198 L C 1.330 178.245 176.870 0.074 0.000 1.321 198 L CA 0.608 55.524 54.840 0.126 0.000 1.194 198 L CB -0.356 41.765 42.059 0.104 0.000 1.384 198 L HN 0.705 nan 8.230 nan 0.000 0.438 199 G N -0.091 108.735 108.800 0.044 0.000 3.724 199 G HA2 -0.147 3.813 3.960 0.000 0.000 0.212 199 G HA3 -0.147 3.813 3.960 0.000 0.000 0.212 199 G C 0.338 175.230 174.900 -0.014 0.000 0.928 199 G CA 0.193 45.303 45.100 0.016 0.000 0.879 199 G HN 0.437 nan 8.290 nan 0.000 0.424 206 Y N 1.011 121.386 120.300 0.125 0.000 2.346 206 Y HA 0.756 5.306 4.550 0.000 0.000 0.332 206 Y C -0.149 175.927 175.900 0.294 0.000 0.985 206 Y CA -1.350 56.884 58.100 0.224 0.000 1.112 206 Y CB 1.736 40.313 38.460 0.195 0.000 1.170 206 Y HN 0.751 nan 8.280 nan 0.000 0.447 207 I N 3.786 124.619 120.570 0.438 0.000 2.498 207 I HA 0.411 4.581 4.170 0.000 0.000 0.290 207 I C -0.656 175.433 176.117 -0.047 0.000 1.032 207 I CA -0.942 60.471 61.300 0.187 0.000 1.073 207 I CB 1.487 39.535 38.000 0.080 0.000 1.251 207 I HN 0.711 nan 8.210 nan 0.000 0.426 208 c N 3.024 121.323 118.600 -0.502 0.000 2.307 208 c HA 0.595 5.165 4.570 0.000 0.000 0.340 208 c C -0.256 173.511 174.090 -0.537 0.000 1.275 208 c CA -0.816 54.840 56.329 -1.122 0.000 1.811 208 c CB -0.382 41.146 42.510 -1.636 0.000 2.372 208 c HN 0.749 nan 8.230 nan 0.000 0.531 209 N N 2.429 120.865 118.700 -0.439 0.000 2.457 209 N HA 0.546 5.286 4.740 0.000 0.000 0.250 209 N C -0.691 174.677 175.510 -0.237 0.000 0.982 209 N CA -0.339 52.563 53.050 -0.248 0.000 0.941 209 N CB 1.593 39.988 38.487 -0.154 0.000 1.120 209 N HN 0.668 nan 8.380 nan 0.000 0.505 210 V N 2.186 121.979 119.914 -0.202 0.000 2.472 210 V HA 0.429 4.549 4.120 0.000 0.000 0.290 210 V C -0.063 175.955 176.094 -0.127 0.000 1.037 210 V CA -0.828 61.365 62.300 -0.178 0.000 0.908 210 V CB 1.473 33.181 31.823 -0.192 0.000 0.985 210 V HN 0.741 nan 8.190 nan 0.000 0.454 211 N N 2.174 120.808 118.700 -0.110 0.000 2.371 211 N HA 0.336 5.076 4.740 0.000 0.000 0.291 211 N C -1.504 173.984 175.510 -0.037 0.000 1.053 211 N CA -0.522 52.487 53.050 -0.069 0.000 0.870 211 N CB 1.475 39.923 38.487 -0.064 0.000 1.503 211 N HN 0.923 nan 8.380 nan 0.000 0.485 212 H N 3.739 122.726 119.070 -0.138 0.000 2.866 212 H HA 0.144 4.700 4.556 0.000 0.000 0.287 212 H C 0.215 175.494 175.328 -0.082 0.000 1.106 212 H CA -0.300 55.663 56.048 -0.142 0.000 1.396 212 H CB 1.188 30.852 29.762 -0.162 0.000 1.469 212 H HN 0.659 nan 8.280 nan 0.000 0.500 213 K N 3.608 123.847 120.400 -0.268 0.000 2.032 213 K HA -0.065 4.255 4.320 0.000 0.000 0.209 213 K C -0.964 175.454 176.600 -0.303 0.000 1.048 213 K CA 1.450 57.601 56.287 -0.228 0.000 0.927 213 K CB -0.421 31.984 32.500 -0.158 0.000 0.712 213 K HN 0.431 nan 8.250 nan 0.000 0.441 214 P HA -0.192 nan 4.420 nan 0.000 0.218 214 P C 0.567 177.737 177.300 -0.217 0.000 1.147 214 P CA 1.713 64.594 63.100 -0.364 0.000 0.827 214 P CB 0.080 31.500 31.700 -0.467 0.000 0.778 215 S N -3.729 111.837 115.700 -0.223 0.000 2.650 215 S HA 0.192 4.662 4.470 0.000 0.000 0.240 215 S C 0.640 175.243 174.600 0.005 0.000 1.007 215 S CA -0.363 57.843 58.200 0.010 0.000 0.984 215 S CB -0.933 62.398 63.200 0.218 0.000 0.910 215 S HN -0.028 nan 8.310 nan 0.000 0.509 216 N N 1.838 120.506 118.700 -0.053 0.000 2.707 216 N HA -0.143 4.597 4.740 0.000 0.000 0.253 216 N C -1.155 174.352 175.510 -0.005 0.000 0.998 216 N CA 1.129 54.159 53.050 -0.034 0.000 0.751 216 N CB -1.639 36.834 38.487 -0.024 0.000 0.920 216 N HN 0.618 nan 8.380 nan 0.000 0.539 217 T N 1.149 115.713 114.554 0.015 0.000 2.797 217 T HA 0.437 4.787 4.350 0.000 0.000 0.279 217 T C 0.161 174.861 174.700 -0.001 0.000 0.991 217 T CA -0.567 61.548 62.100 0.026 0.000 0.979 217 T CB 2.084 70.996 68.868 0.072 0.000 0.943 217 T HN 0.215 nan 8.240 nan 0.000 0.444 218 K N 2.705 123.093 120.400 -0.020 0.000 2.578 218 K HA 0.639 4.959 4.320 0.000 0.000 0.250 218 K C -1.703 174.868 176.600 -0.049 0.000 0.955 218 K CA -0.563 55.700 56.287 -0.040 0.000 0.825 218 K CB 1.301 33.779 32.500 -0.036 0.000 1.151 218 K HN 0.381 nan 8.250 nan 0.000 0.432 219 V N 2.892 122.762 119.914 -0.073 0.000 2.656 219 V HA 0.399 4.519 4.120 0.000 0.000 0.307 219 V C -1.202 174.832 176.094 -0.100 0.000 1.051 219 V CA -0.918 61.334 62.300 -0.081 0.000 0.893 219 V CB 2.106 33.871 31.823 -0.096 0.000 0.999 219 V HN 0.742 nan 8.190 nan 0.000 0.426 220 D N 3.153 123.504 120.400 -0.081 0.000 2.454 220 D HA 0.390 5.030 4.640 0.000 0.000 0.247 220 D C -0.483 175.776 176.300 -0.067 0.000 1.129 220 D CA -0.542 53.406 54.000 -0.088 0.000 0.877 220 D CB 1.953 42.718 40.800 -0.059 0.000 1.082 220 D HN 0.327 nan 8.370 nan 0.000 0.537 221 K N 1.472 121.818 120.400 -0.090 0.000 2.185 221 K HA 0.275 4.595 4.320 0.000 0.000 0.269 221 K C -0.415 176.187 176.600 0.004 0.000 0.987 221 K CA -0.678 55.586 56.287 -0.038 0.000 0.865 221 K CB 1.162 33.636 32.500 -0.043 0.000 1.090 221 K HN 0.058 nan 8.250 nan 0.000 0.450 222 K N 3.804 124.234 120.400 0.051 0.000 2.227 222 K HA 0.319 4.639 4.320 0.000 0.000 0.280 222 K C -0.748 175.939 176.600 0.145 0.000 1.041 222 K CA -0.671 55.678 56.287 0.103 0.000 0.905 222 K CB 0.847 33.395 32.500 0.080 0.000 1.068 222 K HN 0.392 nan 8.250 nan 0.000 0.470 227 P HA 0.095 nan 4.420 nan 0.000 0.276 227 P C -0.647 176.686 177.300 0.055 0.000 1.243 227 P CA -0.139 63.001 63.100 0.067 0.000 0.768 227 P CB 0.585 32.322 31.700 0.060 0.000 0.856 233 C N 0.000 119.310 119.300 0.017 0.000 2.653 233 C HA 0.000 4.460 4.460 0.000 0.000 0.325 233 C CA 0.000 59.026 59.018 0.013 0.000 1.963 233 C CB 0.000 27.747 27.740 0.012 0.000 2.134 233 C HN 0.000 nan 8.230 nan 0.000 0.568