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 3m7w_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKTVTVRDLV VGEGAPKIIV SLMGKTITDV KSEALAYREA DFDILEWRVD DATA SEQUENCE HFANVTTAES VLEAAGAIRE IITDKPLLFT FRSAKEGGEQ ALTTGQYIDL DATA SEQUENCE NRAAVDSGLV DMIDLELFTG DDEVKATVGY AHQHNVAVIM SNHDFHKTPA DATA SEQUENCE AEEIVQRLRK MQELGADIPK IAVMPQTKAD VLTLLTATVE MQERYADRPI DATA SEQUENCE ITMSMSKTGV ISRLAGEVFG SAATFGAVKK ASAPGQISVA DLRTVLTILH DATA SEQUENCE QA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.014 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 K N 1.857 122.265 120.400 0.015 0.000 2.156 2 K HA 0.585 4.905 4.320 -0.001 0.000 0.271 2 K C -0.315 176.292 176.600 0.011 0.000 0.995 2 K CA -0.209 56.084 56.287 0.009 0.000 0.890 2 K CB 1.582 34.085 32.500 0.005 0.000 1.073 2 K HN 0.816 nan 8.250 nan 0.000 0.454 3 T N -0.711 113.848 114.554 0.008 0.000 2.788 3 T HA 0.290 4.639 4.350 -0.001 0.000 0.287 3 T C -0.013 174.692 174.700 0.009 0.000 1.007 3 T CA -0.811 61.295 62.100 0.010 0.000 1.005 3 T CB 1.052 69.924 68.868 0.006 0.000 1.012 3 T HN 0.191 nan 8.240 nan 0.000 0.530 4 V N 1.400 121.322 119.914 0.013 0.000 2.483 4 V HA 0.443 4.562 4.120 -0.001 0.000 0.297 4 V C 0.048 176.150 176.094 0.013 0.000 1.027 4 V CA -0.812 61.497 62.300 0.014 0.000 0.855 4 V CB 1.900 33.739 31.823 0.027 0.000 0.995 4 V HN 1.150 nan 8.190 nan 0.000 0.424 5 T N 4.671 119.230 114.554 0.008 0.000 2.749 5 T HA 0.533 4.882 4.350 -0.001 0.000 0.287 5 T C -0.264 174.445 174.700 0.015 0.000 0.970 5 T CA -0.382 61.723 62.100 0.008 0.000 0.980 5 T CB 1.270 70.139 68.868 0.001 0.000 0.924 5 T HN 0.663 nan 8.240 nan 0.000 0.456 6 V N 2.790 122.717 119.914 0.021 0.000 2.376 6 V HA 0.665 4.784 4.120 -0.001 0.000 0.287 6 V C 0.606 176.715 176.094 0.024 0.000 1.015 6 V CA -0.977 61.341 62.300 0.031 0.000 0.834 6 V CB 0.659 32.510 31.823 0.046 0.000 1.001 6 V HN 0.954 nan 8.190 nan 0.000 0.428 7 R N 2.302 122.814 120.500 0.021 0.000 3.950 7 R HA -0.210 4.130 4.340 -0.001 0.000 0.351 7 R C 0.284 176.587 176.300 0.006 0.000 0.245 7 R CA 1.960 58.069 56.100 0.014 0.000 1.155 7 R CB -1.235 29.075 30.300 0.017 0.000 0.980 7 R HN 0.835 nan 8.270 nan 0.000 0.569 8 D N 0.770 121.171 120.400 0.002 0.000 2.431 8 D HA 0.187 4.827 4.640 -0.001 0.000 0.213 8 D C -0.239 176.057 176.300 -0.007 0.000 1.130 8 D CA -0.020 53.978 54.000 -0.004 0.000 0.834 8 D CB 0.201 40.996 40.800 -0.009 0.000 0.985 8 D HN -0.025 nan 8.370 nan 0.000 0.504 9 L N 1.593 122.815 121.223 -0.002 0.000 2.264 9 L HA 0.257 4.596 4.340 -0.001 0.000 0.289 9 L C -0.651 176.218 176.870 -0.001 0.000 1.044 9 L CA -0.574 54.264 54.840 -0.004 0.000 0.807 9 L CB 1.619 43.678 42.059 0.002 0.000 1.192 9 L HN -0.303 nan 8.230 nan 0.000 0.425 10 V N 6.541 126.451 119.914 -0.006 0.000 2.334 10 V HA 0.296 4.415 4.120 -0.001 0.000 0.267 10 V C -0.002 176.091 176.094 -0.003 0.000 1.040 10 V CA -0.649 61.649 62.300 -0.003 0.000 0.866 10 V CB 1.191 33.010 31.823 -0.006 0.000 1.019 10 V HN 0.504 nan 8.190 nan 0.000 0.468 11 V N 4.586 124.503 119.914 0.005 0.000 2.498 11 V HA 0.694 4.813 4.120 -0.001 0.000 0.279 11 V C 1.239 177.340 176.094 0.012 0.000 1.048 11 V CA 0.956 63.261 62.300 0.009 0.000 0.967 11 V CB 0.704 32.538 31.823 0.019 0.000 0.988 11 V HN 1.126 nan 8.190 nan 0.000 0.473 12 G N 3.901 112.707 108.800 0.011 0.000 2.192 12 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.193 12 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.193 12 G C -0.038 174.868 174.900 0.011 0.000 0.999 12 G CA 0.138 45.248 45.100 0.016 0.000 0.659 12 G HN 0.725 nan 8.290 nan 0.000 0.503 13 E N -0.053 120.149 120.200 0.003 0.000 2.238 13 E HA 0.550 4.899 4.350 -0.001 0.000 0.267 13 E C 1.010 177.603 176.600 -0.012 0.000 0.887 13 E CA 0.271 56.672 56.400 0.000 0.000 0.769 13 E CB 1.335 31.034 29.700 -0.002 0.000 1.187 13 E HN 1.535 nan 8.360 nan 0.000 0.416 14 G N 2.353 111.152 108.800 -0.002 0.000 2.552 14 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.265 14 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.265 14 G C 0.035 174.906 174.900 -0.049 0.000 1.234 14 G CA -0.297 44.788 45.100 -0.025 0.000 0.944 14 G HN 0.965 nan 8.290 nan 0.000 0.568 15 A N 1.354 124.074 122.820 -0.167 0.000 2.407 15 A HA 0.652 4.972 4.320 -0.001 0.000 0.248 15 A C -1.421 176.122 177.584 -0.069 0.000 1.082 15 A CA 0.026 51.989 52.037 -0.123 0.000 0.785 15 A CB -0.169 18.693 19.000 -0.230 0.000 1.020 15 A HN 0.672 nan 8.150 nan 0.000 0.489 16 P HA 0.080 nan 4.420 nan 0.000 0.267 16 P C -0.547 176.736 177.300 -0.030 0.000 1.200 16 P CA 0.104 63.196 63.100 -0.014 0.000 0.772 16 P CB 0.355 32.061 31.700 0.010 0.000 0.855 17 K N 2.486 122.869 120.400 -0.029 0.000 2.174 17 K HA 0.384 4.703 4.320 -0.001 0.000 0.275 17 K C 0.259 176.827 176.600 -0.053 0.000 1.015 17 K CA -0.405 55.860 56.287 -0.038 0.000 0.933 17 K CB 0.627 33.108 32.500 -0.032 0.000 1.025 17 K HN 0.438 nan 8.250 nan 0.000 0.463 18 I N 4.184 124.731 120.570 -0.039 0.000 2.342 18 I HA 0.267 4.437 4.170 -0.001 0.000 0.291 18 I C 0.235 176.308 176.117 -0.072 0.000 1.010 18 I CA -0.461 60.811 61.300 -0.046 0.000 1.308 18 I CB 0.563 38.572 38.000 0.015 0.000 1.400 18 I HN 0.269 nan 8.210 nan 0.000 0.488 19 I N 7.018 127.420 120.570 -0.280 0.000 2.530 19 I HA 0.496 4.665 4.170 -0.001 0.000 0.297 19 I C -0.363 175.547 176.117 -0.345 0.000 1.011 19 I CA -0.971 60.070 61.300 -0.431 0.000 1.107 19 I CB 2.006 39.359 38.000 -1.079 0.000 1.285 19 I HN 0.279 nan 8.210 nan 0.000 0.436 20 V N 1.191 120.971 119.914 -0.223 0.000 2.823 20 V HA 0.623 4.743 4.120 -0.001 0.000 0.312 20 V C -0.289 175.831 176.094 0.043 0.000 1.072 20 V CA -0.490 61.747 62.300 -0.105 0.000 0.937 20 V CB 1.771 33.400 31.823 -0.323 0.000 1.013 20 V HN 0.691 nan 8.190 nan 0.000 0.430 21 S N 3.844 119.660 115.700 0.194 0.000 2.442 21 S HA 0.640 5.110 4.470 -0.001 0.000 0.297 21 S C -0.457 174.249 174.600 0.177 0.000 1.131 21 S CA -0.407 57.907 58.200 0.191 0.000 1.092 21 S CB 1.151 64.447 63.200 0.159 0.000 0.998 21 S HN 0.898 nan 8.310 nan 0.000 0.478 22 L N 4.736 125.995 121.223 0.060 0.000 2.264 22 L HA 0.572 4.912 4.340 -0.001 0.000 0.289 22 L C -1.022 175.838 176.870 -0.017 0.000 1.044 22 L CA -0.283 54.462 54.840 -0.159 0.000 0.807 22 L CB 0.413 42.301 42.059 -0.285 0.000 1.192 22 L HN 0.655 nan 8.230 nan 0.000 0.425 23 M N 5.498 125.034 119.600 -0.106 0.000 2.093 23 M HA 0.530 5.009 4.480 -0.001 0.000 0.297 23 M C -0.259 176.039 176.300 -0.003 0.000 0.938 23 M CA -0.293 54.919 55.300 -0.147 0.000 0.920 23 M CB 1.870 34.147 32.600 -0.538 0.000 1.517 23 M HN 0.652 nan 8.290 nan 0.000 0.427 24 G N 1.872 110.776 108.800 0.174 0.000 2.682 24 G HA2 0.495 4.454 3.960 -0.001 0.000 0.300 24 G HA3 0.495 4.454 3.960 -0.001 0.000 0.300 24 G C -0.323 174.769 174.900 0.320 0.000 1.391 24 G CA -0.587 44.631 45.100 0.197 0.000 0.990 24 G HN 0.713 nan 8.290 nan 0.000 0.501 25 K N -0.244 120.269 120.400 0.189 0.000 2.067 25 K HA 0.102 4.421 4.320 -0.001 0.000 0.203 25 K C 1.680 178.250 176.600 -0.050 0.000 1.048 25 K CA 1.359 57.696 56.287 0.084 0.000 0.954 25 K CB 0.031 32.543 32.500 0.020 0.000 0.737 25 K HN 0.648 nan 8.250 nan 0.000 0.444 26 T N -1.735 112.840 114.554 0.034 0.000 2.937 26 T HA 0.212 4.561 4.350 -0.001 0.000 0.283 26 T C 1.058 175.906 174.700 0.248 0.000 1.012 26 T CA -0.806 61.305 62.100 0.019 0.000 0.997 26 T CB 1.197 70.072 68.868 0.010 0.000 1.136 26 T HN -0.043 nan 8.240 nan 0.000 0.551 27 I N 0.775 121.502 120.570 0.262 0.000 2.394 27 I HA -0.053 4.117 4.170 -0.001 0.000 0.251 27 I C 2.312 178.493 176.117 0.106 0.000 1.136 27 I CA 1.768 63.214 61.300 0.243 0.000 1.425 27 I CB -0.841 37.274 38.000 0.191 0.000 1.079 27 I HN 0.882 nan 8.210 nan 0.000 0.425 28 T N 0.428 115.029 114.554 0.078 0.000 2.777 28 T HA -0.137 4.212 4.350 -0.001 0.000 0.266 28 T C 1.577 176.298 174.700 0.035 0.000 1.040 28 T CA 1.605 63.730 62.100 0.041 0.000 1.141 28 T CB -0.352 68.535 68.868 0.031 0.000 0.868 28 T HN 0.379 nan 8.240 nan 0.000 0.444 29 D N 0.988 121.422 120.400 0.056 0.000 2.097 29 D HA -0.061 4.578 4.640 -0.001 0.000 0.195 29 D C 2.334 178.646 176.300 0.020 0.000 0.989 29 D CA 0.751 54.780 54.000 0.047 0.000 0.827 29 D CB -0.573 40.272 40.800 0.076 0.000 0.966 29 D HN 0.184 nan 8.370 nan 0.000 0.456 30 V N 1.374 121.315 119.914 0.044 0.000 2.332 30 V HA -0.267 3.853 4.120 -0.001 0.000 0.248 30 V C 2.370 178.385 176.094 -0.132 0.000 1.055 30 V CA 1.709 63.968 62.300 -0.068 0.000 1.038 30 V CB -0.369 31.384 31.823 -0.116 0.000 0.651 30 V HN 0.191 nan 8.190 nan 0.000 0.450 31 K N -0.296 120.057 120.400 -0.078 0.000 2.057 31 K HA -0.145 4.175 4.320 -0.001 0.000 0.206 31 K C 2.512 179.078 176.600 -0.057 0.000 1.050 31 K CA 1.582 57.824 56.287 -0.075 0.000 0.935 31 K CB -0.388 32.087 32.500 -0.042 0.000 0.715 31 K HN 0.387 nan 8.250 nan 0.000 0.439 32 S N 0.927 116.606 115.700 -0.034 0.000 2.368 32 S HA -0.143 4.326 4.470 -0.001 0.000 0.225 32 S C 1.825 176.409 174.600 -0.026 0.000 1.030 32 S CA 1.193 59.383 58.200 -0.015 0.000 0.999 32 S CB -0.059 63.142 63.200 0.002 0.000 0.844 32 S HN 0.195 nan 8.310 nan 0.000 0.459 33 E N 1.206 121.357 120.200 -0.080 0.000 2.072 33 E HA -0.014 4.336 4.350 -0.001 0.000 0.191 33 E C 2.395 178.843 176.600 -0.254 0.000 0.985 33 E CA 1.080 57.379 56.400 -0.169 0.000 0.801 33 E CB -0.694 28.832 29.700 -0.290 0.000 0.750 33 E HN 0.590 nan 8.360 nan 0.000 0.452 34 A N 1.291 123.972 122.820 -0.233 0.000 1.933 34 A HA -0.139 4.180 4.320 -0.001 0.000 0.218 34 A C 2.380 179.959 177.584 -0.007 0.000 1.175 34 A CA 1.053 52.989 52.037 -0.169 0.000 0.628 34 A CB -0.685 18.215 19.000 -0.166 0.000 0.814 34 A HN 0.162 nan 8.150 nan 0.000 0.444 35 L N -0.936 120.287 121.223 -0.000 0.000 2.056 35 L HA -0.170 4.169 4.340 -0.001 0.000 0.207 35 L C 3.066 179.992 176.870 0.094 0.000 1.078 35 L CA 1.044 55.909 54.840 0.041 0.000 0.749 35 L CB -0.470 41.601 42.059 0.021 0.000 0.901 35 L HN 0.428 nan 8.230 nan 0.000 0.433 36 A N -1.053 121.841 122.820 0.125 0.000 1.969 36 A HA -0.203 4.116 4.320 -0.001 0.000 0.218 36 A C 1.941 179.697 177.584 0.287 0.000 1.169 36 A CA 1.235 53.381 52.037 0.183 0.000 0.635 36 A CB -0.655 18.463 19.000 0.196 0.000 0.810 36 A HN 0.372 nan 8.150 nan 0.000 0.445 37 Y N -0.439 119.897 120.300 0.060 0.000 2.561 37 Y HA 0.038 4.588 4.550 -0.001 0.000 0.291 37 Y C 2.282 178.325 175.900 0.238 0.000 1.141 37 Y CA 0.442 58.618 58.100 0.128 0.000 1.303 37 Y CB -0.481 38.008 38.460 0.048 0.000 1.015 37 Y HN 0.307 nan 8.280 nan 0.000 0.547 38 R N 0.422 121.093 120.500 0.284 0.000 2.127 38 R HA -0.164 4.175 4.340 -0.001 0.000 0.238 38 R C 1.695 178.062 176.300 0.112 0.000 1.134 38 R CA 1.533 57.740 56.100 0.178 0.000 0.975 38 R CB 0.134 30.497 30.300 0.104 0.000 0.865 38 R HN 0.271 nan 8.270 nan 0.000 0.447 39 E N 0.091 120.355 120.200 0.107 0.000 2.216 39 E HA 0.003 4.353 4.350 -0.001 0.000 0.192 39 E C 0.486 177.111 176.600 0.041 0.000 0.988 39 E CA 0.544 56.976 56.400 0.053 0.000 0.834 39 E CB -0.088 29.640 29.700 0.046 0.000 0.772 39 E HN 0.302 nan 8.360 nan 0.000 0.479 40 A N 2.100 124.983 122.820 0.106 0.000 2.445 40 A HA 0.014 4.333 4.320 -0.001 0.000 0.242 40 A C -0.045 177.571 177.584 0.053 0.000 1.075 40 A CA -0.181 51.928 52.037 0.120 0.000 0.777 40 A CB 0.173 19.268 19.000 0.159 0.000 1.013 40 A HN -0.091 nan 8.150 nan 0.000 0.493 41 D N 1.572 121.994 120.400 0.037 0.000 2.468 41 D HA 0.492 5.132 4.640 -0.001 0.000 0.218 41 D C -0.712 175.613 176.300 0.041 0.000 1.155 41 D CA 0.101 54.071 54.000 -0.050 0.000 0.924 41 D CB -0.506 40.276 40.800 -0.031 0.000 1.029 41 D HN 0.346 nan 8.370 nan 0.000 0.515 42 F N 0.222 120.144 119.950 -0.046 0.000 2.664 42 F HA 0.533 5.059 4.527 -0.001 0.000 0.317 42 F C 0.191 175.966 175.800 -0.041 0.000 1.108 42 F CA -0.927 57.042 58.000 -0.052 0.000 0.957 42 F CB 1.094 40.063 39.000 -0.051 0.000 1.365 42 F HN -0.135 nan 8.300 nan 0.000 0.475 43 D N 0.657 121.144 120.400 0.146 0.000 2.431 43 D HA 0.300 4.939 4.640 -0.001 0.000 0.227 43 D C 0.196 176.591 176.300 0.159 0.000 1.030 43 D CA 1.083 55.108 54.000 0.042 0.000 0.897 43 D CB 1.349 42.152 40.800 0.004 0.000 1.058 43 D HN 0.364 nan 8.370 nan 0.000 0.500 44 I N 1.255 121.991 120.570 0.277 0.000 2.582 44 I HA 0.215 4.384 4.170 -0.001 0.000 0.292 44 I C -1.287 174.956 176.117 0.210 0.000 1.066 44 I CA -1.039 60.388 61.300 0.212 0.000 1.053 44 I CB 3.086 41.121 38.000 0.058 0.000 1.241 44 I HN -0.230 nan 8.210 nan 0.000 0.421 45 L N 6.104 127.444 121.223 0.195 0.000 2.272 45 L HA 0.420 4.759 4.340 -0.001 0.000 0.289 45 L C -0.107 176.816 176.870 0.088 0.000 1.032 45 L CA 0.103 54.957 54.840 0.023 0.000 0.810 45 L CB 1.156 43.263 42.059 0.080 0.000 1.205 45 L HN 0.586 nan 8.230 nan 0.000 0.422 46 E N 4.523 124.777 120.200 0.089 0.000 2.174 46 E HA 0.110 4.460 4.350 -0.001 0.000 0.282 46 E C -1.647 175.079 176.600 0.209 0.000 0.992 46 E CA -0.738 55.773 56.400 0.184 0.000 0.803 46 E CB 0.668 30.537 29.700 0.282 0.000 1.090 46 E HN 0.650 nan 8.360 nan 0.000 0.396 47 W N 6.632 127.927 121.300 -0.008 0.000 2.342 47 W HA 0.246 4.905 4.660 -0.001 0.000 0.310 47 W C -0.599 175.850 176.519 -0.118 0.000 1.128 47 W CA -1.261 56.036 57.345 -0.079 0.000 1.322 47 W CB 0.673 30.083 29.460 -0.083 0.000 1.251 47 W HN 0.443 nan 8.180 nan 0.000 0.439 48 R N 5.989 126.435 120.500 -0.089 0.000 2.609 48 R HA 0.060 4.399 4.340 -0.001 0.000 0.271 48 R C 0.974 176.988 176.300 -0.477 0.000 1.403 48 R CA -0.036 55.925 56.100 -0.232 0.000 1.138 48 R CB -0.176 30.086 30.300 -0.063 0.000 1.142 48 R HN 0.544 nan 8.270 nan 0.000 0.559 49 V N 1.751 121.106 119.914 -0.933 0.000 2.469 49 V HA -0.274 3.845 4.120 -0.001 0.000 0.251 49 V C 2.019 177.917 176.094 -0.327 0.000 1.064 49 V CA 2.180 63.818 62.300 -1.103 0.000 1.066 49 V CB -0.408 30.556 31.823 -1.433 0.000 0.667 49 V HN 0.619 nan 8.190 nan 0.000 0.461 50 D N -0.796 119.373 120.400 -0.386 0.000 2.265 50 D HA -0.261 4.378 4.640 -0.001 0.000 0.208 50 D C 1.760 177.930 176.300 -0.217 0.000 0.977 50 D CA 1.413 55.112 54.000 -0.500 0.000 0.871 50 D CB -0.585 39.584 40.800 -1.053 0.000 0.925 50 D HN 0.567 nan 8.370 nan 0.000 0.485 51 H N -0.822 118.161 119.070 -0.145 0.000 2.495 51 H HA 0.014 4.569 4.556 -0.001 0.000 0.287 51 H C 0.192 175.578 175.328 0.096 0.000 1.033 51 H CA 0.064 56.096 56.048 -0.027 0.000 1.307 51 H CB -0.104 29.660 29.762 0.003 0.000 1.401 51 H HN 0.125 nan 8.280 nan 0.000 0.555 52 F N 1.362 121.369 119.950 0.094 0.000 2.495 52 F HA 0.189 4.716 4.527 -0.001 0.000 0.365 52 F C 1.314 177.171 175.800 0.096 0.000 1.090 52 F CA -0.303 57.785 58.000 0.146 0.000 1.235 52 F CB 0.802 39.927 39.000 0.209 0.000 1.119 52 F HN -0.045 nan 8.300 nan 0.000 0.562 53 A N 4.416 126.968 122.820 -0.447 0.000 1.969 53 A HA -0.105 4.214 4.320 -0.001 0.000 0.218 53 A C 0.995 178.419 177.584 -0.266 0.000 1.169 53 A CA 1.202 53.050 52.037 -0.315 0.000 0.635 53 A CB -0.379 18.439 19.000 -0.304 0.000 0.810 53 A HN 0.718 nan 8.150 nan 0.000 0.445 54 N N 0.576 119.021 118.700 -0.425 0.000 2.818 54 N HA 0.200 4.939 4.740 -0.001 0.000 0.301 54 N C 0.894 176.525 175.510 0.202 0.000 1.821 54 N CA 0.503 53.508 53.050 -0.076 0.000 0.930 54 N CB 1.340 39.775 38.487 -0.086 0.000 1.263 54 N HN 0.301 nan 8.380 nan 0.000 0.487 55 V N -1.670 118.377 119.914 0.222 0.000 2.809 55 V HA -0.079 4.040 4.120 -0.001 0.000 0.256 55 V C 1.943 178.109 176.094 0.120 0.000 1.080 55 V CA 1.720 64.167 62.300 0.245 0.000 1.102 55 V CB -1.026 30.904 31.823 0.179 0.000 0.705 55 V HN 0.372 nan 8.190 nan 0.000 0.475 56 T N -2.741 111.857 114.554 0.074 0.000 3.129 56 T HA 0.123 4.472 4.350 -0.001 0.000 0.251 56 T C 0.722 175.452 174.700 0.051 0.000 1.117 56 T CA 0.563 62.684 62.100 0.034 0.000 1.034 56 T CB -0.575 68.297 68.868 0.008 0.000 0.968 56 T HN 0.497 nan 8.240 nan 0.000 0.526 57 T N 2.170 116.778 114.554 0.091 0.000 2.853 57 T HA 0.662 5.012 4.350 -0.001 0.000 0.317 57 T C 1.544 176.316 174.700 0.119 0.000 1.059 57 T CA -0.195 61.959 62.100 0.090 0.000 0.954 57 T CB 1.112 70.035 68.868 0.092 0.000 0.994 57 T HN 0.293 nan 8.240 nan 0.000 0.479 58 A N 2.787 125.655 122.820 0.080 0.000 1.903 58 A HA -0.208 4.111 4.320 -0.001 0.000 0.219 58 A C 2.190 179.829 177.584 0.091 0.000 1.191 58 A CA 2.056 54.137 52.037 0.074 0.000 0.638 58 A CB -0.506 18.515 19.000 0.034 0.000 0.823 58 A HN 0.834 nan 8.150 nan 0.000 0.451 59 E N -0.258 119.990 120.200 0.081 0.000 2.118 59 E HA -0.165 4.184 4.350 -0.001 0.000 0.195 59 E C 2.087 178.758 176.600 0.117 0.000 0.992 59 E CA 1.443 57.891 56.400 0.079 0.000 0.804 59 E CB -0.115 29.622 29.700 0.062 0.000 0.741 59 E HN 0.589 nan 8.360 nan 0.000 0.458 60 S N -0.015 115.788 115.700 0.171 0.000 2.368 60 S HA -0.114 4.355 4.470 -0.001 0.000 0.224 60 S C 2.050 176.829 174.600 0.298 0.000 1.029 60 S CA 1.061 59.426 58.200 0.275 0.000 0.988 60 S CB -0.116 63.301 63.200 0.362 0.000 0.838 60 S HN 0.151 nan 8.310 nan 0.000 0.462 61 V N 2.355 122.443 119.914 0.290 0.000 2.295 61 V HA -0.153 3.966 4.120 -0.001 0.000 0.246 61 V C 2.201 178.411 176.094 0.193 0.000 1.049 61 V CA 1.527 63.977 62.300 0.251 0.000 1.024 61 V CB -0.750 31.243 31.823 0.284 0.000 0.648 61 V HN 0.414 nan 8.190 nan 0.000 0.447 62 L N -0.205 121.097 121.223 0.133 0.000 2.083 62 L HA -0.207 4.133 4.340 -0.001 0.000 0.209 62 L C 2.624 179.508 176.870 0.024 0.000 1.083 62 L CA 1.970 56.855 54.840 0.074 0.000 0.752 62 L CB -0.595 41.493 42.059 0.048 0.000 0.899 62 L HN 0.444 nan 8.230 nan 0.000 0.433 63 E N 0.446 120.663 120.200 0.029 0.000 2.072 63 E HA -0.233 4.116 4.350 -0.001 0.000 0.191 63 E C 2.205 178.755 176.600 -0.084 0.000 0.985 63 E CA 1.160 57.558 56.400 -0.004 0.000 0.801 63 E CB 0.070 29.791 29.700 0.036 0.000 0.750 63 E HN 0.461 nan 8.360 nan 0.000 0.452 64 A N 1.338 124.068 122.820 -0.150 0.000 1.873 64 A HA -0.075 4.244 4.320 -0.001 0.000 0.215 64 A C 2.413 179.639 177.584 -0.597 0.000 1.186 64 A CA 1.786 53.573 52.037 -0.416 0.000 0.616 64 A CB -0.760 17.804 19.000 -0.728 0.000 0.823 64 A HN 0.399 nan 8.150 nan 0.000 0.442 65 A N -0.453 122.115 122.820 -0.420 0.000 1.902 65 A HA 0.094 4.413 4.320 -0.001 0.000 0.217 65 A C 2.411 179.886 177.584 -0.181 0.000 1.181 65 A CA 2.002 53.877 52.037 -0.271 0.000 0.623 65 A CB -1.401 17.658 19.000 0.099 0.000 0.818 65 A HN 0.743 nan 8.150 nan 0.000 0.443 66 G N -0.597 108.132 108.800 -0.120 0.000 2.418 66 G HA2 0.013 3.973 3.960 -0.001 0.000 0.217 66 G HA3 0.013 3.973 3.960 -0.001 0.000 0.217 66 G C 1.739 176.575 174.900 -0.108 0.000 1.158 66 G CA 1.421 46.472 45.100 -0.083 0.000 0.771 66 G HN 0.802 nan 8.290 nan 0.000 0.545 67 A N 0.758 123.488 122.820 -0.149 0.000 1.902 67 A HA 0.027 4.346 4.320 -0.001 0.000 0.217 67 A C 2.401 179.885 177.584 -0.167 0.000 1.181 67 A CA 1.337 53.288 52.037 -0.144 0.000 0.623 67 A CB -0.347 18.559 19.000 -0.157 0.000 0.818 67 A HN 0.387 nan 8.150 nan 0.000 0.443 68 I N -1.290 119.126 120.570 -0.256 0.000 2.202 68 I HA -0.213 3.957 4.170 -0.001 0.000 0.242 68 I C 2.644 178.691 176.117 -0.117 0.000 1.091 68 I CA 1.632 62.789 61.300 -0.239 0.000 1.368 68 I CB -0.222 37.549 38.000 -0.383 0.000 1.058 68 I HN 0.239 nan 8.210 nan 0.000 0.410 69 R N 1.339 121.782 120.500 -0.095 0.000 2.148 69 R HA -0.140 4.199 4.340 -0.001 0.000 0.227 69 R C 1.917 178.201 176.300 -0.027 0.000 1.103 69 R CA 1.453 57.531 56.100 -0.037 0.000 0.983 69 R CB -0.287 29.998 30.300 -0.025 0.000 0.874 69 R HN 0.395 nan 8.270 nan 0.000 0.451 70 E N -0.791 119.384 120.200 -0.041 0.000 2.216 70 E HA -0.054 4.295 4.350 -0.001 0.000 0.192 70 E C 1.659 178.247 176.600 -0.021 0.000 0.988 70 E CA 1.107 57.490 56.400 -0.028 0.000 0.834 70 E CB 0.077 29.757 29.700 -0.033 0.000 0.772 70 E HN 0.385 nan 8.360 nan 0.000 0.479 71 I N 0.523 121.076 120.570 -0.028 0.000 2.628 71 I HA -0.042 4.128 4.170 -0.001 0.000 0.255 71 I C 0.604 176.730 176.117 0.015 0.000 1.119 71 I CA 0.305 61.598 61.300 -0.012 0.000 1.448 71 I CB 0.507 38.491 38.000 -0.027 0.000 1.133 71 I HN -0.024 nan 8.210 nan 0.000 0.438 72 I N 2.126 122.709 120.570 0.022 0.000 2.347 72 I HA 0.097 4.266 4.170 -0.001 0.000 0.283 72 I C 1.253 177.397 176.117 0.045 0.000 1.058 72 I CA 0.188 61.528 61.300 0.067 0.000 1.202 72 I CB 0.411 38.489 38.000 0.129 0.000 1.386 72 I HN 0.187 nan 8.210 nan 0.000 0.475 73 T N -0.368 114.202 114.554 0.027 0.000 3.037 73 T HA 0.008 4.357 4.350 -0.001 0.000 0.251 73 T C 0.758 175.467 174.700 0.014 0.000 1.079 73 T CA 0.215 62.324 62.100 0.016 0.000 1.067 73 T CB 0.062 68.933 68.868 0.005 0.000 0.948 73 T HN 0.464 nan 8.240 nan 0.000 0.496 74 D N 0.261 120.666 120.400 0.008 0.000 2.462 74 D HA 0.195 4.834 4.640 -0.001 0.000 0.221 74 D C 0.107 176.402 176.300 -0.008 0.000 1.173 74 D CA -0.389 53.606 54.000 -0.008 0.000 0.831 74 D CB 0.213 40.995 40.800 -0.031 0.000 1.001 74 D HN 0.152 nan 8.370 nan 0.000 0.499 75 K N 1.178 121.596 120.400 0.030 0.000 2.371 75 K HA 0.468 4.787 4.320 -0.001 0.000 0.251 75 K C -2.855 173.803 176.600 0.097 0.000 0.934 75 K CA -2.013 54.311 56.287 0.062 0.000 0.798 75 K CB 2.081 34.666 32.500 0.141 0.000 1.204 75 K HN -0.089 nan 8.250 nan 0.000 0.427 76 P HA 0.106 nan 4.420 nan 0.000 0.269 76 P C -0.704 176.674 177.300 0.130 0.000 1.215 76 P CA -0.552 62.605 63.100 0.095 0.000 0.780 76 P CB 0.435 32.183 31.700 0.080 0.000 0.898 77 L N 3.666 124.965 121.223 0.128 0.000 2.333 77 L HA 0.542 4.881 4.340 -0.001 0.000 0.280 77 L C -1.359 175.623 176.870 0.186 0.000 1.004 77 L CA -0.816 54.119 54.840 0.158 0.000 0.820 77 L CB 1.161 43.309 42.059 0.149 0.000 1.247 77 L HN 0.132 nan 8.230 nan 0.000 0.416 78 L N 5.662 127.010 121.223 0.209 0.000 2.287 78 L HA 0.518 4.857 4.340 -0.001 0.000 0.287 78 L C -1.367 175.684 176.870 0.302 0.000 1.022 78 L CA -0.091 54.888 54.840 0.232 0.000 0.814 78 L CB 1.087 43.263 42.059 0.196 0.000 1.217 78 L HN 0.599 nan 8.230 nan 0.000 0.420 79 F N 4.606 124.640 119.950 0.141 0.000 2.371 79 F HA 0.568 5.095 4.527 -0.001 0.000 0.363 79 F C -0.342 175.488 175.800 0.050 0.000 1.122 79 F CA 0.040 58.105 58.000 0.110 0.000 1.129 79 F CB 0.801 39.857 39.000 0.094 0.000 1.173 79 F HN 0.546 nan 8.300 nan 0.000 0.489 80 T N 7.752 122.168 114.554 -0.230 0.000 2.864 80 T HA 0.234 4.583 4.350 -0.001 0.000 0.299 80 T C -1.178 173.339 174.700 -0.304 0.000 1.011 80 T CA -0.289 61.726 62.100 -0.140 0.000 0.975 80 T CB 0.364 69.222 68.868 -0.018 0.000 0.962 80 T HN 0.433 nan 8.240 nan 0.000 0.448 81 F N 4.319 124.106 119.950 -0.272 0.000 2.350 81 F HA 0.602 5.128 4.527 -0.001 0.000 0.365 81 F C 0.367 176.169 175.800 0.003 0.000 1.122 81 F CA -1.204 56.687 58.000 -0.181 0.000 1.139 81 F CB 0.461 39.430 39.000 -0.052 0.000 1.220 81 F HN 0.297 nan 8.300 nan 0.000 0.499 82 R N 4.273 124.461 120.500 -0.520 0.000 2.210 82 R HA 0.311 4.650 4.340 -0.001 0.000 0.338 82 R C -0.421 175.534 176.300 -0.574 0.000 1.062 82 R CA -0.060 55.809 56.100 -0.385 0.000 0.902 82 R CB 0.232 30.322 30.300 -0.349 0.000 1.050 82 R HN 0.647 nan 8.270 nan 0.000 0.461 83 S N 3.094 118.655 115.700 -0.233 0.000 2.579 83 S HA 0.167 4.637 4.470 -0.001 0.000 0.275 83 S C 1.324 175.832 174.600 -0.153 0.000 1.345 83 S CA -0.009 58.133 58.200 -0.096 0.000 1.031 83 S CB 1.318 64.493 63.200 -0.042 0.000 0.892 83 S HN 0.765 nan 8.310 nan 0.000 0.529 84 A N 2.893 125.656 122.820 -0.095 0.000 1.917 84 A HA -0.213 4.106 4.320 -0.001 0.000 0.219 84 A C 2.001 179.541 177.584 -0.074 0.000 1.182 84 A CA 1.975 53.949 52.037 -0.105 0.000 0.633 84 A CB -0.737 18.226 19.000 -0.062 0.000 0.819 84 A HN 0.927 nan 8.150 nan 0.000 0.448 85 K N -0.618 119.757 120.400 -0.042 0.000 2.280 85 K HA -0.097 4.223 4.320 -0.001 0.000 0.202 85 K C 0.596 177.206 176.600 0.018 0.000 1.047 85 K CA 1.524 57.802 56.287 -0.015 0.000 0.942 85 K CB -0.068 32.424 32.500 -0.014 0.000 0.739 85 K HN 0.414 nan 8.250 nan 0.000 0.457 86 E N 0.322 120.524 120.200 0.004 0.000 2.496 86 E HA 0.086 4.436 4.350 -0.001 0.000 0.200 86 E C 0.302 176.951 176.600 0.081 0.000 1.016 86 E CA 0.341 56.785 56.400 0.073 0.000 0.962 86 E CB 0.992 30.716 29.700 0.040 0.000 1.071 86 E HN 0.619 nan 8.360 nan 0.000 0.457 87 G N 1.082 109.852 108.800 -0.050 0.000 2.141 87 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.242 87 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.242 87 G C 0.637 175.303 174.900 -0.389 0.000 0.982 87 G CA -0.077 44.834 45.100 -0.316 0.000 0.662 87 G HN 0.488 nan 8.290 nan 0.000 0.527 88 G N -0.908 107.716 108.800 -0.293 0.000 2.535 88 G HA2 0.518 4.477 3.960 -0.001 0.000 0.282 88 G HA3 0.518 4.477 3.960 -0.001 0.000 0.282 88 G C 0.658 175.339 174.900 -0.365 0.000 1.350 88 G CA 0.247 45.131 45.100 -0.360 0.000 1.039 88 G HN 0.131 nan 8.290 nan 0.000 0.509 89 E N -0.646 119.284 120.200 -0.450 0.000 2.474 89 E HA 0.063 4.413 4.350 -0.001 0.000 0.194 89 E C 0.730 177.168 176.600 -0.270 0.000 1.041 89 E CA 0.401 56.551 56.400 -0.418 0.000 0.874 89 E CB 0.381 29.689 29.700 -0.653 0.000 0.914 89 E HN 0.665 nan 8.360 nan 0.000 0.498 90 Q N -1.359 118.309 119.800 -0.220 0.000 2.633 90 Q HA 0.641 4.980 4.340 -0.001 0.000 0.289 90 Q C -1.613 174.436 176.000 0.081 0.000 0.940 90 Q CA -0.906 54.873 55.803 -0.041 0.000 0.785 90 Q CB 1.247 30.013 28.738 0.046 0.000 1.467 90 Q HN -0.077 nan 8.270 nan 0.000 0.401 91 A N 1.887 124.766 122.820 0.097 0.000 2.312 91 A HA 0.825 5.144 4.320 -0.001 0.000 0.326 91 A C -0.922 176.740 177.584 0.130 0.000 1.172 91 A CA -0.643 51.461 52.037 0.111 0.000 0.821 91 A CB 0.755 19.774 19.000 0.033 0.000 1.166 91 A HN 0.594 nan 8.150 nan 0.000 0.493 92 L N 0.997 122.285 121.223 0.109 0.000 2.350 92 L HA 0.540 4.879 4.340 -0.001 0.000 0.260 92 L C 0.790 177.663 176.870 0.006 0.000 1.015 92 L CA -0.928 53.921 54.840 0.015 0.000 0.821 92 L CB 2.618 44.607 42.059 -0.116 0.000 1.370 92 L HN 0.920 nan 8.230 nan 0.000 0.416 93 T N -3.315 111.238 114.554 -0.003 0.000 2.726 93 T HA 0.086 4.436 4.350 -0.001 0.000 0.294 93 T C 1.056 175.767 174.700 0.019 0.000 1.013 93 T CA -0.202 61.898 62.100 0.001 0.000 0.996 93 T CB 0.910 69.777 68.868 -0.002 0.000 1.016 93 T HN 0.638 nan 8.240 nan 0.000 0.529 94 T N 1.085 115.653 114.554 0.022 0.000 2.708 94 T HA 0.005 4.354 4.350 -0.001 0.000 0.266 94 T C 2.306 177.057 174.700 0.084 0.000 1.037 94 T CA 1.570 63.706 62.100 0.059 0.000 1.146 94 T CB -1.079 67.813 68.868 0.040 0.000 0.865 94 T HN 0.843 nan 8.240 nan 0.000 0.435 95 G N 0.891 109.711 108.800 0.033 0.000 2.418 95 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.217 95 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.217 95 G C 1.520 176.414 174.900 -0.010 0.000 1.158 95 G CA 0.604 45.707 45.100 0.006 0.000 0.771 95 G HN 0.488 nan 8.290 nan 0.000 0.545 96 Q N -1.093 118.700 119.800 -0.011 0.000 2.119 96 Q HA -0.107 4.232 4.340 -0.001 0.000 0.201 96 Q C 2.226 178.182 176.000 -0.073 0.000 0.972 96 Q CA 1.276 57.049 55.803 -0.049 0.000 0.847 96 Q CB -0.280 28.422 28.738 -0.060 0.000 0.903 96 Q HN 0.653 nan 8.270 nan 0.000 0.433 97 Y N 1.066 121.260 120.300 -0.176 0.000 2.200 97 Y HA -0.223 4.326 4.550 -0.001 0.000 0.290 97 Y C 1.859 177.693 175.900 -0.108 0.000 1.137 97 Y CA 1.154 59.132 58.100 -0.203 0.000 1.163 97 Y CB 0.005 38.392 38.460 -0.123 0.000 0.988 97 Y HN 0.020 nan 8.280 nan 0.000 0.518 98 I N 0.479 121.006 120.570 -0.072 0.000 2.202 98 I HA -0.256 3.913 4.170 -0.001 0.000 0.242 98 I C 1.806 177.806 176.117 -0.194 0.000 1.091 98 I CA 1.520 62.727 61.300 -0.155 0.000 1.368 98 I CB -1.340 36.632 38.000 -0.048 0.000 1.058 98 I HN 0.249 nan 8.210 nan 0.000 0.410 99 D N 0.779 121.090 120.400 -0.147 0.000 2.144 99 D HA -0.175 4.465 4.640 -0.001 0.000 0.199 99 D C 2.135 178.340 176.300 -0.159 0.000 0.984 99 D CA 0.855 54.766 54.000 -0.149 0.000 0.834 99 D CB -0.301 40.436 40.800 -0.105 0.000 0.955 99 D HN 0.176 nan 8.370 nan 0.000 0.465 100 L N 1.086 122.210 121.223 -0.165 0.000 1.994 100 L HA -0.105 4.234 4.340 -0.001 0.000 0.208 100 L C 1.583 178.354 176.870 -0.165 0.000 1.071 100 L CA 1.708 56.474 54.840 -0.122 0.000 0.745 100 L CB -0.662 41.312 42.059 -0.142 0.000 0.892 100 L HN -0.055 nan 8.230 nan 0.000 0.431 101 N N -0.209 118.352 118.700 -0.232 0.000 2.166 101 N HA -0.172 4.568 4.740 -0.001 0.000 0.186 101 N C 1.939 177.283 175.510 -0.277 0.000 1.019 101 N CA 1.336 54.228 53.050 -0.262 0.000 0.856 101 N CB -0.153 38.165 38.487 -0.281 0.000 0.993 101 N HN 0.436 nan 8.380 nan 0.000 0.426 102 R N 0.799 121.156 120.500 -0.239 0.000 2.092 102 R HA 0.037 4.377 4.340 -0.001 0.000 0.231 102 R C 2.289 178.481 176.300 -0.179 0.000 1.119 102 R CA 1.096 57.068 56.100 -0.214 0.000 0.970 102 R CB -0.220 29.869 30.300 -0.351 0.000 0.864 102 R HN 0.156 nan 8.270 nan 0.000 0.440 103 A N 1.287 123.988 122.820 -0.199 0.000 1.908 103 A HA -0.151 4.168 4.320 -0.001 0.000 0.218 103 A C 2.360 179.800 177.584 -0.240 0.000 1.181 103 A CA 1.758 53.695 52.037 -0.167 0.000 0.627 103 A CB -0.655 18.274 19.000 -0.119 0.000 0.818 103 A HN 0.401 nan 8.150 nan 0.000 0.445 104 A N -0.575 121.969 122.820 -0.460 0.000 1.877 104 A HA -0.016 4.304 4.320 -0.001 0.000 0.216 104 A C 2.251 179.630 177.584 -0.343 0.000 1.186 104 A CA 1.843 53.478 52.037 -0.669 0.000 0.620 104 A CB -1.020 17.030 19.000 -1.583 0.000 0.822 104 A HN 0.397 nan 8.150 nan 0.000 0.443 105 V N 0.796 120.558 119.914 -0.254 0.000 2.255 105 V HA -0.257 3.862 4.120 -0.001 0.000 0.247 105 V C 2.107 178.113 176.094 -0.148 0.000 1.051 105 V CA 2.359 64.573 62.300 -0.144 0.000 1.018 105 V CB -0.832 30.953 31.823 -0.063 0.000 0.641 105 V HN 0.511 nan 8.190 nan 0.000 0.445 106 D N 0.304 120.620 120.400 -0.141 0.000 2.263 106 D HA -0.115 4.525 4.640 -0.001 0.000 0.208 106 D C 2.373 178.636 176.300 -0.063 0.000 0.971 106 D CA 1.569 55.502 54.000 -0.113 0.000 0.867 106 D CB -0.210 40.551 40.800 -0.065 0.000 0.929 106 D HN 0.624 nan 8.370 nan 0.000 0.492 107 S N -0.305 115.350 115.700 -0.075 0.000 2.419 107 S HA -0.024 4.445 4.470 -0.001 0.000 0.233 107 S C 1.961 176.549 174.600 -0.020 0.000 1.016 107 S CA 1.260 59.435 58.200 -0.042 0.000 0.974 107 S CB -0.407 62.764 63.200 -0.048 0.000 0.786 107 S HN 0.322 nan 8.310 nan 0.000 0.492 108 G N 0.861 109.648 108.800 -0.021 0.000 2.166 108 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.260 108 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.260 108 G C 0.487 175.391 174.900 0.006 0.000 0.986 108 G CA 0.682 45.783 45.100 0.001 0.000 0.683 108 G HN 0.588 nan 8.290 nan 0.000 0.527 109 L N -0.341 120.883 121.223 0.002 0.000 2.590 109 L HA 0.352 4.691 4.340 -0.001 0.000 0.227 109 L C 1.213 178.110 176.870 0.045 0.000 1.099 109 L CA 0.602 55.453 54.840 0.018 0.000 0.872 109 L CB 0.537 42.606 42.059 0.016 0.000 1.088 109 L HN 0.363 nan 8.230 nan 0.000 0.479 110 V N -4.965 114.975 119.914 0.042 0.000 2.628 110 V HA 0.416 4.536 4.120 -0.001 0.000 0.306 110 V C 0.026 176.162 176.094 0.069 0.000 1.045 110 V CA -0.723 61.628 62.300 0.085 0.000 0.905 110 V CB 2.067 33.964 31.823 0.123 0.000 0.997 110 V HN 0.016 nan 8.190 nan 0.000 0.436 111 D N 3.009 123.464 120.400 0.091 0.000 2.327 111 D HA 0.223 4.862 4.640 -0.001 0.000 0.205 111 D C 0.333 176.689 176.300 0.093 0.000 0.989 111 D CA 1.273 55.321 54.000 0.080 0.000 0.873 111 D CB 0.565 41.412 40.800 0.079 0.000 0.955 111 D HN 0.625 nan 8.370 nan 0.000 0.515 112 M N 0.645 120.317 119.600 0.119 0.000 2.520 112 M HA 0.425 4.905 4.480 -0.001 0.000 0.283 112 M C -1.014 175.385 176.300 0.166 0.000 1.237 112 M CA -0.854 54.525 55.300 0.132 0.000 0.885 112 M CB 3.389 36.071 32.600 0.137 0.000 1.727 112 M HN -0.221 nan 8.290 nan 0.000 0.468 113 I N -2.027 118.634 120.570 0.151 0.000 2.785 113 I HA 0.679 4.849 4.170 -0.001 0.000 0.302 113 I C -1.364 174.858 176.117 0.175 0.000 1.069 113 I CA -0.595 60.819 61.300 0.191 0.000 1.045 113 I CB 2.240 40.308 38.000 0.114 0.000 1.236 113 I HN 0.585 nan 8.210 nan 0.000 0.429 114 D N 5.861 126.383 120.400 0.204 0.000 2.256 114 D HA 0.496 5.135 4.640 -0.001 0.000 0.240 114 D C -1.346 175.072 176.300 0.196 0.000 1.062 114 D CA -0.251 53.860 54.000 0.185 0.000 0.832 114 D CB 1.773 42.683 40.800 0.184 0.000 1.135 114 D HN 0.583 nan 8.370 nan 0.000 0.484 115 L N 3.170 124.501 121.223 0.180 0.000 2.356 115 L HA 0.341 4.680 4.340 -0.001 0.000 0.277 115 L C 0.242 177.239 176.870 0.211 0.000 0.996 115 L CA -0.865 54.110 54.840 0.225 0.000 0.822 115 L CB 2.152 44.291 42.059 0.134 0.000 1.256 115 L HN 0.279 nan 8.230 nan 0.000 0.413 116 E N 2.137 122.501 120.200 0.274 0.000 2.257 116 E HA 0.008 4.358 4.350 -0.001 0.000 0.278 116 E C 0.694 177.324 176.600 0.051 0.000 1.049 116 E CA -0.367 56.117 56.400 0.139 0.000 0.876 116 E CB 1.573 31.329 29.700 0.093 0.000 1.035 116 E HN 0.415 nan 8.360 nan 0.000 0.419 117 L N 4.093 125.276 121.223 -0.067 0.000 2.034 117 L HA -0.229 4.111 4.340 -0.001 0.000 0.217 117 L C 0.959 177.667 176.870 -0.270 0.000 1.077 117 L CA 1.939 56.626 54.840 -0.255 0.000 0.769 117 L CB -0.191 41.550 42.059 -0.531 0.000 0.890 117 L HN 0.556 nan 8.230 nan 0.000 0.435 118 F N -0.664 119.303 119.950 0.029 0.000 2.663 118 F HA 0.155 4.681 4.527 -0.001 0.000 0.299 118 F C 1.990 177.788 175.800 -0.004 0.000 1.143 118 F CA 0.317 58.324 58.000 0.011 0.000 1.387 118 F CB -1.224 37.779 39.000 0.005 0.000 1.019 118 F HN -0.031 nan 8.300 nan 0.000 0.523 119 T N -0.477 114.152 114.554 0.126 0.000 2.915 119 T HA 0.230 4.580 4.350 -0.001 0.000 0.269 119 T C 1.050 175.801 174.700 0.086 0.000 1.071 119 T CA 1.257 63.400 62.100 0.072 0.000 1.132 119 T CB -0.347 68.588 68.868 0.113 0.000 0.878 119 T HN 0.445 nan 8.240 nan 0.000 0.479 120 G N 0.758 109.617 108.800 0.099 0.000 2.873 120 G HA2 0.073 4.033 3.960 -0.001 0.000 0.507 120 G HA3 0.073 4.033 3.960 -0.001 0.000 0.507 120 G C -0.384 174.557 174.900 0.067 0.000 1.440 120 G CA -0.524 44.624 45.100 0.080 0.000 1.016 120 G HN -0.029 nan 8.290 nan 0.000 0.615 121 D N 1.138 121.575 120.400 0.061 0.000 2.106 121 D HA -0.092 4.547 4.640 -0.001 0.000 0.191 121 D C 1.985 178.307 176.300 0.037 0.000 0.997 121 D CA 1.670 55.696 54.000 0.044 0.000 0.834 121 D CB 0.155 40.979 40.800 0.041 0.000 0.956 121 D HN 0.489 nan 8.370 nan 0.000 0.448 122 D N 0.434 120.855 120.400 0.035 0.000 2.106 122 D HA -0.147 4.492 4.640 -0.001 0.000 0.191 122 D C 2.068 178.384 176.300 0.027 0.000 0.997 122 D CA 1.075 55.092 54.000 0.028 0.000 0.834 122 D CB -0.297 40.517 40.800 0.024 0.000 0.956 122 D HN 0.259 nan 8.370 nan 0.000 0.448 123 E N 0.156 120.377 120.200 0.034 0.000 2.077 123 E HA -0.108 4.242 4.350 -0.001 0.000 0.193 123 E C 2.330 178.954 176.600 0.038 0.000 0.989 123 E CA 0.421 56.842 56.400 0.035 0.000 0.800 123 E CB -0.293 29.442 29.700 0.057 0.000 0.746 123 E HN 0.082 nan 8.360 nan 0.000 0.452 124 V N 1.147 121.092 119.914 0.051 0.000 2.295 124 V HA -0.295 3.825 4.120 -0.001 0.000 0.246 124 V C 1.980 178.086 176.094 0.021 0.000 1.049 124 V CA 1.962 64.289 62.300 0.045 0.000 1.024 124 V CB -0.411 31.439 31.823 0.045 0.000 0.648 124 V HN 0.219 nan 8.190 nan 0.000 0.447 125 K N 0.342 120.755 120.400 0.021 0.000 2.057 125 K HA -0.126 4.194 4.320 -0.001 0.000 0.207 125 K C 2.316 178.928 176.600 0.020 0.000 1.049 125 K CA 1.515 57.813 56.287 0.019 0.000 0.931 125 K CB -0.466 32.049 32.500 0.025 0.000 0.714 125 K HN 0.468 nan 8.250 nan 0.000 0.440 126 A N 0.997 123.830 122.820 0.022 0.000 1.902 126 A HA -0.153 4.167 4.320 -0.001 0.000 0.217 126 A C 2.220 179.825 177.584 0.035 0.000 1.181 126 A CA 2.051 54.105 52.037 0.028 0.000 0.623 126 A CB -0.943 18.062 19.000 0.009 0.000 0.818 126 A HN 0.268 nan 8.150 nan 0.000 0.443 127 T N -0.492 114.067 114.554 0.008 0.000 2.821 127 T HA -0.070 4.279 4.350 -0.001 0.000 0.267 127 T C 1.863 176.565 174.700 0.003 0.000 1.046 127 T CA 1.356 63.458 62.100 0.003 0.000 1.139 127 T CB -0.347 68.502 68.868 -0.031 0.000 0.871 127 T HN 0.143 nan 8.240 nan 0.000 0.454 128 V N 1.610 121.493 119.914 -0.052 0.000 2.295 128 V HA -0.109 4.010 4.120 -0.001 0.000 0.246 128 V C 2.895 178.829 176.094 -0.266 0.000 1.049 128 V CA 2.041 64.222 62.300 -0.199 0.000 1.024 128 V CB -1.354 30.371 31.823 -0.165 0.000 0.648 128 V HN 0.590 nan 8.190 nan 0.000 0.447 129 G N -1.716 107.049 108.800 -0.058 0.000 2.422 129 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.218 129 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.218 129 G C 1.572 176.529 174.900 0.095 0.000 1.146 129 G CA 1.146 46.268 45.100 0.037 0.000 0.769 129 G HN 0.560 nan 8.290 nan 0.000 0.547 130 Y N 1.840 122.138 120.300 -0.003 0.000 2.200 130 Y HA 0.094 4.643 4.550 -0.001 0.000 0.290 130 Y C 2.920 178.887 175.900 0.111 0.000 1.137 130 Y CA 1.227 59.366 58.100 0.065 0.000 1.163 130 Y CB -0.252 38.209 38.460 0.002 0.000 0.988 130 Y HN 0.249 nan 8.280 nan 0.000 0.518 131 A N -0.377 122.497 122.820 0.089 0.000 1.877 131 A HA -0.242 4.077 4.320 -0.001 0.000 0.216 131 A C 1.923 179.553 177.584 0.076 0.000 1.186 131 A CA 2.092 54.144 52.037 0.025 0.000 0.620 131 A CB -1.304 17.672 19.000 -0.041 0.000 0.822 131 A HN 0.741 nan 8.150 nan 0.000 0.443 132 H N -0.897 118.194 119.070 0.036 0.000 2.353 132 H HA -0.135 4.420 4.556 -0.001 0.000 0.300 132 H C 2.355 177.662 175.328 -0.034 0.000 1.090 132 H CA 1.331 57.385 56.048 0.009 0.000 1.327 132 H CB -0.024 29.747 29.762 0.015 0.000 1.383 132 H HN 0.602 nan 8.280 nan 0.000 0.508 133 Q N 0.037 119.872 119.800 0.058 0.000 2.234 133 Q HA -0.163 4.176 4.340 -0.001 0.000 0.206 133 Q C 0.870 176.701 176.000 -0.282 0.000 0.980 133 Q CA 1.308 57.040 55.803 -0.118 0.000 0.869 133 Q CB 0.094 28.724 28.738 -0.179 0.000 0.912 133 Q HN 0.673 nan 8.270 nan 0.000 0.436 134 H N -0.913 118.045 119.070 -0.186 0.000 2.505 134 H HA 0.145 4.701 4.556 -0.001 0.000 0.289 134 H C -0.249 175.034 175.328 -0.075 0.000 1.052 134 H CA -0.107 55.840 56.048 -0.168 0.000 1.156 134 H CB 0.345 29.948 29.762 -0.265 0.000 1.507 134 H HN 0.152 nan 8.280 nan 0.000 0.548 135 N N 0.155 118.881 118.700 0.044 0.000 2.780 135 N HA -0.169 4.570 4.740 -0.001 0.000 0.248 135 N C -1.423 174.131 175.510 0.073 0.000 1.102 135 N CA 0.471 53.548 53.050 0.045 0.000 0.697 135 N CB -1.341 37.154 38.487 0.014 0.000 1.028 135 N HN 0.119 nan 8.380 nan 0.000 0.554 136 V N 0.344 120.323 119.914 0.108 0.000 2.417 136 V HA 0.822 4.941 4.120 -0.001 0.000 0.291 136 V C 0.838 177.033 176.094 0.168 0.000 1.024 136 V CA -0.487 61.875 62.300 0.103 0.000 0.861 136 V CB 1.392 33.251 31.823 0.060 0.000 0.985 136 V HN 0.407 nan 8.190 nan 0.000 0.436 137 A N 4.811 127.720 122.820 0.148 0.000 2.332 137 A HA 0.720 5.040 4.320 -0.001 0.000 0.258 137 A C -0.365 177.315 177.584 0.159 0.000 1.087 137 A CA -0.303 51.844 52.037 0.183 0.000 0.802 137 A CB 0.772 19.846 19.000 0.124 0.000 1.042 137 A HN 0.713 nan 8.150 nan 0.000 0.489 138 V N 2.701 122.721 119.914 0.178 0.000 2.444 138 V HA 0.314 4.434 4.120 -0.001 0.000 0.294 138 V C -0.256 175.911 176.094 0.122 0.000 1.022 138 V CA -0.150 62.220 62.300 0.117 0.000 0.850 138 V CB 1.284 33.136 31.823 0.048 0.000 0.992 138 V HN 0.714 nan 8.190 nan 0.000 0.426 139 I N 5.332 125.975 120.570 0.122 0.000 2.331 139 I HA 0.426 4.596 4.170 -0.001 0.000 0.292 139 I C -0.003 176.181 176.117 0.112 0.000 0.998 139 I CA -0.055 61.319 61.300 0.122 0.000 1.267 139 I CB 1.397 39.487 38.000 0.149 0.000 1.386 139 I HN 0.565 nan 8.210 nan 0.000 0.476 140 M N 6.907 126.558 119.600 0.085 0.000 2.336 140 M HA 0.440 4.919 4.480 -0.001 0.000 0.342 140 M C -0.445 175.887 176.300 0.054 0.000 1.128 140 M CA -0.142 55.197 55.300 0.065 0.000 1.016 140 M CB 1.397 34.015 32.600 0.029 0.000 1.665 140 M HN 0.692 nan 8.290 nan 0.000 0.445 141 S N 3.846 119.585 115.700 0.066 0.000 2.632 141 S HA 0.680 5.149 4.470 -0.001 0.000 0.289 141 S C -1.259 173.378 174.600 0.061 0.000 1.115 141 S CA -0.914 57.331 58.200 0.075 0.000 0.889 141 S CB 2.054 65.362 63.200 0.179 0.000 1.116 141 S HN 0.886 nan 8.310 nan 0.000 0.486 142 N N 0.128 118.860 118.700 0.053 0.000 2.431 142 N HA 0.350 5.090 4.740 -0.001 0.000 0.275 142 N C -2.310 173.197 175.510 -0.006 0.000 1.091 142 N CA -0.282 52.815 53.050 0.079 0.000 0.922 142 N CB 1.719 40.204 38.487 -0.003 0.000 1.666 142 N HN 0.825 nan 8.380 nan 0.000 0.484 143 H N 0.365 119.437 119.070 0.003 0.000 2.806 143 H HA 0.375 4.931 4.556 -0.001 0.000 0.367 143 H C -1.434 173.858 175.328 -0.060 0.000 1.136 143 H CA -0.451 55.539 56.048 -0.097 0.000 1.178 143 H CB 1.946 31.670 29.762 -0.063 0.000 1.718 143 H HN 0.364 nan 8.280 nan 0.000 0.540 144 D N 2.758 123.096 120.400 -0.103 0.000 2.575 144 D HA 0.116 4.756 4.640 -0.001 0.000 0.250 144 D C -0.481 175.706 176.300 -0.189 0.000 1.279 144 D CA -0.379 53.604 54.000 -0.029 0.000 0.925 144 D CB 0.638 41.436 40.800 -0.002 0.000 1.261 144 D HN 0.413 nan 8.370 nan 0.000 0.567 145 F N 1.640 121.562 119.950 -0.047 0.000 2.765 145 F HA 0.137 4.664 4.527 -0.001 0.000 0.302 145 F C 1.893 177.466 175.800 -0.378 0.000 1.111 145 F CA 0.224 58.102 58.000 -0.203 0.000 1.359 145 F CB 0.398 39.236 39.000 -0.270 0.000 1.097 145 F HN 0.473 nan 8.300 nan 0.000 0.577 146 H N -0.419 118.718 119.070 0.112 0.000 2.927 146 H HA 0.247 4.802 4.556 -0.001 0.000 0.255 146 H C 0.503 175.846 175.328 0.025 0.000 0.974 146 H CA 0.434 56.523 56.048 0.068 0.000 1.199 146 H CB 0.750 30.547 29.762 0.059 0.000 1.447 146 H HN 0.203 nan 8.280 nan 0.000 0.467 147 K N -0.055 120.410 120.400 0.109 0.000 2.533 147 K HA 0.432 4.752 4.320 -0.001 0.000 0.284 147 K C -1.277 175.327 176.600 0.006 0.000 1.025 147 K CA -0.807 55.512 56.287 0.053 0.000 0.900 147 K CB 1.947 34.481 32.500 0.058 0.000 1.519 147 K HN -0.258 nan 8.250 nan 0.000 0.432 148 T N 2.762 117.314 114.554 -0.003 0.000 2.772 148 T HA 0.377 4.726 4.350 -0.001 0.000 0.288 148 T C -2.506 172.188 174.700 -0.010 0.000 0.994 148 T CA -1.234 60.854 62.100 -0.020 0.000 0.951 148 T CB 1.248 70.099 68.868 -0.028 0.000 0.933 148 T HN 0.402 nan 8.240 nan 0.000 0.447 149 P HA 0.326 nan 4.420 nan 0.000 0.271 149 P C -0.404 176.892 177.300 -0.006 0.000 1.244 149 P CA -0.568 62.532 63.100 -0.000 0.000 0.793 149 P CB 0.358 32.064 31.700 0.010 0.000 0.984 150 A N 0.900 123.719 122.820 -0.003 0.000 2.483 150 A HA 0.330 4.650 4.320 -0.001 0.000 0.238 150 A C 1.679 179.260 177.584 -0.006 0.000 1.070 150 A CA 0.422 52.456 52.037 -0.004 0.000 0.770 150 A CB -0.605 18.394 19.000 -0.002 0.000 1.008 150 A HN 0.595 nan 8.150 nan 0.000 0.497 151 A N 1.348 124.164 122.820 -0.008 0.000 1.927 151 A HA -0.216 4.104 4.320 -0.001 0.000 0.220 151 A C 1.932 179.516 177.584 -0.002 0.000 1.185 151 A CA 2.022 54.055 52.037 -0.007 0.000 0.639 151 A CB -0.557 18.440 19.000 -0.006 0.000 0.820 151 A HN 0.972 nan 8.150 nan 0.000 0.451 152 E N 0.122 120.323 120.200 0.001 0.000 2.153 152 E HA -0.243 4.106 4.350 -0.001 0.000 0.194 152 E C 1.660 178.250 176.600 -0.016 0.000 0.988 152 E CA 1.637 58.035 56.400 -0.004 0.000 0.811 152 E CB -0.433 29.268 29.700 0.002 0.000 0.746 152 E HN 0.639 nan 8.360 nan 0.000 0.466 153 E N 1.478 121.675 120.200 -0.005 0.000 2.107 153 E HA -0.032 4.317 4.350 -0.001 0.000 0.191 153 E C 2.184 178.786 176.600 0.003 0.000 0.982 153 E CA 0.869 57.272 56.400 0.005 0.000 0.809 153 E CB -0.311 29.399 29.700 0.018 0.000 0.756 153 E HN 0.391 nan 8.360 nan 0.000 0.459 154 I N -0.224 120.343 120.570 -0.005 0.000 2.179 154 I HA -0.256 3.914 4.170 -0.001 0.000 0.242 154 I C 2.196 178.297 176.117 -0.026 0.000 1.088 154 I CA 0.940 62.232 61.300 -0.013 0.000 1.357 154 I CB -0.353 37.636 38.000 -0.019 0.000 1.051 154 I HN 0.033 nan 8.210 nan 0.000 0.409 155 V N 0.672 120.568 119.914 -0.031 0.000 2.332 155 V HA -0.337 3.782 4.120 -0.001 0.000 0.248 155 V C 2.524 178.546 176.094 -0.120 0.000 1.055 155 V CA 2.193 64.458 62.300 -0.060 0.000 1.038 155 V CB -0.800 30.994 31.823 -0.048 0.000 0.651 155 V HN 0.542 nan 8.190 nan 0.000 0.450 156 Q N -0.079 119.657 119.800 -0.107 0.000 2.124 156 Q HA -0.238 4.102 4.340 -0.001 0.000 0.202 156 Q C 2.428 178.383 176.000 -0.075 0.000 0.977 156 Q CA 1.738 57.477 55.803 -0.106 0.000 0.850 156 Q CB -0.036 28.667 28.738 -0.058 0.000 0.901 156 Q HN 0.584 nan 8.270 nan 0.000 0.429 157 R N -0.159 120.311 120.500 -0.050 0.000 2.075 157 R HA -0.059 4.280 4.340 -0.001 0.000 0.232 157 R C 2.461 178.706 176.300 -0.091 0.000 1.126 157 R CA 1.294 57.350 56.100 -0.073 0.000 0.963 157 R CB -0.252 30.020 30.300 -0.047 0.000 0.858 157 R HN 0.293 nan 8.270 nan 0.000 0.435 158 L N 0.270 121.453 121.223 -0.066 0.000 2.046 158 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 158 L C 2.560 179.403 176.870 -0.045 0.000 1.077 158 L CA 1.471 56.283 54.840 -0.046 0.000 0.747 158 L CB -0.344 41.704 42.059 -0.019 0.000 0.896 158 L HN 0.144 nan 8.230 nan 0.000 0.432 159 R N -0.097 120.357 120.500 -0.076 0.000 2.092 159 R HA -0.177 4.162 4.340 -0.001 0.000 0.231 159 R C 2.302 178.567 176.300 -0.058 0.000 1.119 159 R CA 1.112 57.165 56.100 -0.080 0.000 0.970 159 R CB -0.231 29.962 30.300 -0.179 0.000 0.864 159 R HN 0.062 nan 8.270 nan 0.000 0.440 160 K N 1.104 121.463 120.400 -0.070 0.000 2.097 160 K HA -0.061 4.258 4.320 -0.001 0.000 0.206 160 K C 1.898 178.465 176.600 -0.054 0.000 1.049 160 K CA 1.491 57.743 56.287 -0.059 0.000 0.933 160 K CB -0.075 32.380 32.500 -0.076 0.000 0.717 160 K HN 0.070 nan 8.250 nan 0.000 0.442 161 M N 0.117 119.679 119.600 -0.064 0.000 2.108 161 M HA -0.225 4.255 4.480 -0.001 0.000 0.261 161 M C 2.284 178.582 176.300 -0.003 0.000 1.066 161 M CA 1.798 57.073 55.300 -0.042 0.000 1.107 161 M CB -0.338 32.237 32.600 -0.041 0.000 1.356 161 M HN 0.198 nan 8.290 nan 0.000 0.406 162 Q N -0.050 119.753 119.800 0.005 0.000 2.050 162 Q HA -0.235 4.104 4.340 -0.001 0.000 0.202 162 Q C 2.023 178.039 176.000 0.028 0.000 0.980 162 Q CA 1.635 57.454 55.803 0.027 0.000 0.840 162 Q CB -0.322 28.436 28.738 0.032 0.000 0.898 162 Q HN 0.560 nan 8.270 nan 0.000 0.424 163 E N 0.819 121.027 120.200 0.013 0.000 2.130 163 E HA -0.194 4.155 4.350 -0.001 0.000 0.196 163 E C 1.595 178.208 176.600 0.022 0.000 0.998 163 E CA 0.765 57.175 56.400 0.016 0.000 0.806 163 E CB -0.000 29.702 29.700 0.004 0.000 0.738 163 E HN 0.325 nan 8.360 nan 0.000 0.459 164 L N -0.665 120.568 121.223 0.016 0.000 2.599 164 L HA 0.141 4.480 4.340 -0.001 0.000 0.230 164 L C 1.391 178.284 176.870 0.039 0.000 1.141 164 L CA 0.481 55.333 54.840 0.020 0.000 0.877 164 L CB 0.227 42.286 42.059 0.001 0.000 1.009 164 L HN 0.436 nan 8.230 nan 0.000 0.447 165 G N -0.308 108.530 108.800 0.063 0.000 2.159 165 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.227 165 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.227 165 G C 0.441 175.437 174.900 0.159 0.000 0.986 165 G CA -0.131 45.043 45.100 0.123 0.000 0.651 165 G HN 0.468 nan 8.290 nan 0.000 0.523 166 A N 0.363 123.240 122.820 0.095 0.000 2.540 166 A HA 0.447 4.766 4.320 -0.001 0.000 0.239 166 A C 1.289 178.949 177.584 0.127 0.000 1.061 166 A CA 1.071 53.168 52.037 0.099 0.000 0.758 166 A CB 0.239 19.274 19.000 0.059 0.000 0.991 166 A HN 0.304 nan 8.150 nan 0.000 0.502 167 D N 1.086 121.580 120.400 0.156 0.000 2.194 167 D HA 0.040 4.679 4.640 -0.001 0.000 0.204 167 D C 0.168 176.519 176.300 0.085 0.000 0.964 167 D CA 1.491 55.563 54.000 0.120 0.000 0.846 167 D CB 0.165 41.047 40.800 0.137 0.000 0.962 167 D HN 0.576 nan 8.370 nan 0.000 0.490 168 I N 1.544 122.168 120.570 0.089 0.000 2.560 168 I HA 0.186 4.356 4.170 -0.001 0.000 0.278 168 I C -2.723 173.437 176.117 0.071 0.000 1.089 168 I CA -1.942 59.404 61.300 0.076 0.000 1.086 168 I CB 2.677 40.726 38.000 0.082 0.000 1.202 168 I HN -0.400 nan 8.210 nan 0.000 0.471 169 P HA 0.099 nan 4.420 nan 0.000 0.268 169 P C -0.879 176.443 177.300 0.037 0.000 1.205 169 P CA -0.070 63.050 63.100 0.034 0.000 0.771 169 P CB 0.633 32.346 31.700 0.021 0.000 0.858 170 K N 3.443 123.857 120.400 0.023 0.000 2.513 170 K HA 0.644 4.963 4.320 -0.001 0.000 0.251 170 K C -1.836 174.732 176.600 -0.054 0.000 0.939 170 K CA -0.748 55.548 56.287 0.015 0.000 0.793 170 K CB 1.545 34.084 32.500 0.066 0.000 1.241 170 K HN 0.411 nan 8.250 nan 0.000 0.431 171 I N 2.597 123.107 120.570 -0.099 0.000 2.656 171 I HA 0.580 4.749 4.170 -0.001 0.000 0.292 171 I C -1.734 174.222 176.117 -0.269 0.000 1.144 171 I CA -0.527 60.665 61.300 -0.180 0.000 1.038 171 I CB 2.091 40.025 38.000 -0.111 0.000 1.244 171 I HN 0.824 nan 8.210 nan 0.000 0.420 172 A N 7.531 130.069 122.820 -0.471 0.000 2.335 172 A HA 0.780 5.099 4.320 -0.001 0.000 0.304 172 A C -1.159 176.179 177.584 -0.410 0.000 1.118 172 A CA -0.461 51.279 52.037 -0.495 0.000 0.757 172 A CB 1.376 19.897 19.000 -0.798 0.000 1.188 172 A HN 0.759 nan 8.150 nan 0.000 0.460 173 V N -0.049 119.698 119.914 -0.278 0.000 3.102 173 V HA 0.907 5.026 4.120 -0.001 0.000 0.312 173 V C -0.559 175.419 176.094 -0.192 0.000 1.135 173 V CA -1.043 61.128 62.300 -0.215 0.000 1.022 173 V CB 1.898 33.645 31.823 -0.126 0.000 1.056 173 V HN 0.938 nan 8.190 nan 0.000 0.436 174 M N 4.540 124.051 119.600 -0.148 0.000 2.227 174 M HA 0.692 5.171 4.480 -0.001 0.000 0.335 174 M C -2.853 173.420 176.300 -0.045 0.000 1.053 174 M CA -2.434 52.806 55.300 -0.100 0.000 0.973 174 M CB 2.017 34.566 32.600 -0.086 0.000 1.623 174 M HN 0.618 nan 8.290 nan 0.000 0.434 175 P HA 0.220 nan 4.420 nan 0.000 0.286 175 P C -1.010 176.290 177.300 0.000 0.000 1.269 175 P CA -0.070 63.019 63.100 -0.018 0.000 0.787 175 P CB 1.021 32.709 31.700 -0.021 0.000 0.920 176 Q N 1.030 120.834 119.800 0.007 0.000 2.204 176 Q HA 0.056 4.395 4.340 -0.001 0.000 0.198 176 Q C 0.884 176.890 176.000 0.010 0.000 0.946 176 Q CA 1.057 56.870 55.803 0.017 0.000 0.859 176 Q CB 0.140 28.891 28.738 0.021 0.000 0.946 176 Q HN 0.613 nan 8.270 nan 0.000 0.474 177 T N -2.933 111.623 114.554 0.003 0.000 2.916 177 T HA 0.314 4.663 4.350 -0.001 0.000 0.292 177 T C 0.616 175.313 174.700 -0.005 0.000 1.064 177 T CA -0.984 61.116 62.100 0.000 0.000 1.011 177 T CB 1.773 70.640 68.868 -0.001 0.000 1.152 177 T HN -0.264 nan 8.240 nan 0.000 0.510 178 K N 0.858 121.255 120.400 -0.004 0.000 2.063 178 K HA -0.059 4.260 4.320 -0.001 0.000 0.208 178 K C 2.507 179.098 176.600 -0.015 0.000 1.048 178 K CA 1.753 58.036 56.287 -0.007 0.000 0.928 178 K CB -1.330 31.168 32.500 -0.004 0.000 0.713 178 K HN 0.786 nan 8.250 nan 0.000 0.442 179 A N 2.182 124.993 122.820 -0.014 0.000 1.978 179 A HA -0.211 4.108 4.320 -0.001 0.000 0.220 179 A C 1.748 179.316 177.584 -0.027 0.000 1.170 179 A CA 2.005 54.030 52.037 -0.020 0.000 0.636 179 A CB -0.464 18.528 19.000 -0.014 0.000 0.810 179 A HN 0.233 nan 8.150 nan 0.000 0.448 180 D N -0.292 120.094 120.400 -0.023 0.000 2.182 180 D HA -0.107 4.532 4.640 -0.001 0.000 0.201 180 D C 2.004 178.280 176.300 -0.040 0.000 0.986 180 D CA 1.364 55.347 54.000 -0.027 0.000 0.847 180 D CB -0.331 40.457 40.800 -0.021 0.000 0.942 180 D HN 0.270 nan 8.370 nan 0.000 0.467 181 V N 0.906 120.796 119.914 -0.040 0.000 2.358 181 V HA -0.202 3.918 4.120 -0.001 0.000 0.246 181 V C 2.602 178.649 176.094 -0.077 0.000 1.047 181 V CA 1.067 63.336 62.300 -0.051 0.000 1.035 181 V CB -0.439 31.362 31.823 -0.038 0.000 0.658 181 V HN 0.214 nan 8.190 nan 0.000 0.452 182 L N -0.324 120.854 121.223 -0.076 0.000 2.141 182 L HA -0.146 4.193 4.340 -0.001 0.000 0.209 182 L C 2.598 179.405 176.870 -0.105 0.000 1.094 182 L CA 1.672 56.448 54.840 -0.106 0.000 0.763 182 L CB -1.024 40.987 42.059 -0.079 0.000 0.908 182 L HN 0.344 nan 8.230 nan 0.000 0.437 183 T N 0.413 114.924 114.554 -0.071 0.000 2.746 183 T HA -0.160 4.189 4.350 -0.001 0.000 0.267 183 T C 1.916 176.576 174.700 -0.066 0.000 1.039 183 T CA 0.970 63.035 62.100 -0.058 0.000 1.142 183 T CB -0.147 68.697 68.868 -0.039 0.000 0.866 183 T HN 0.176 nan 8.240 nan 0.000 0.444 184 L N 0.973 122.152 121.223 -0.073 0.000 2.046 184 L HA 0.003 4.342 4.340 -0.001 0.000 0.208 184 L C 2.138 178.951 176.870 -0.095 0.000 1.077 184 L CA 1.744 56.540 54.840 -0.074 0.000 0.747 184 L CB -0.952 41.064 42.059 -0.072 0.000 0.896 184 L HN 0.334 nan 8.230 nan 0.000 0.432 185 L N -0.619 120.512 121.223 -0.154 0.000 2.093 185 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 185 L C 2.481 179.218 176.870 -0.222 0.000 1.085 185 L CA 1.466 56.148 54.840 -0.263 0.000 0.755 185 L CB -0.868 40.889 42.059 -0.503 0.000 0.904 185 L HN 0.229 nan 8.230 nan 0.000 0.435 186 T N 0.037 114.494 114.554 -0.162 0.000 2.684 186 T HA -0.200 4.149 4.350 -0.001 0.000 0.267 186 T C 2.019 176.697 174.700 -0.037 0.000 1.036 186 T CA 1.461 63.505 62.100 -0.092 0.000 1.148 186 T CB -0.223 68.608 68.868 -0.062 0.000 0.863 186 T HN 0.453 nan 8.240 nan 0.000 0.436 187 A N 1.124 123.925 122.820 -0.031 0.000 1.933 187 A HA -0.134 4.186 4.320 -0.001 0.000 0.218 187 A C 2.544 180.140 177.584 0.020 0.000 1.175 187 A CA 2.130 54.168 52.037 0.002 0.000 0.628 187 A CB -1.204 17.789 19.000 -0.011 0.000 0.814 187 A HN 0.491 nan 8.150 nan 0.000 0.444 188 T N -0.378 114.175 114.554 -0.001 0.000 2.674 188 T HA -0.121 4.229 4.350 -0.001 0.000 0.265 188 T C 1.892 176.631 174.700 0.064 0.000 1.039 188 T CA 1.612 63.730 62.100 0.031 0.000 1.150 188 T CB -0.492 68.392 68.868 0.027 0.000 0.864 188 T HN 0.151 nan 8.240 nan 0.000 0.427 189 V N 1.390 121.337 119.914 0.055 0.000 2.295 189 V HA -0.174 3.946 4.120 -0.001 0.000 0.246 189 V C 2.605 178.741 176.094 0.071 0.000 1.049 189 V CA 2.032 64.385 62.300 0.088 0.000 1.024 189 V CB -0.610 31.268 31.823 0.092 0.000 0.648 189 V HN 0.440 nan 8.190 nan 0.000 0.447 190 E N -0.122 120.118 120.200 0.068 0.000 2.051 190 E HA -0.272 4.077 4.350 -0.001 0.000 0.192 190 E C 2.033 178.722 176.600 0.150 0.000 0.991 190 E CA 1.902 58.357 56.400 0.091 0.000 0.799 190 E CB -0.363 29.410 29.700 0.122 0.000 0.748 190 E HN 0.452 nan 8.360 nan 0.000 0.449 191 M N 0.471 120.177 119.600 0.177 0.000 2.067 191 M HA -0.166 4.313 4.480 -0.001 0.000 0.260 191 M C 2.234 178.625 176.300 0.151 0.000 1.069 191 M CA 1.888 57.325 55.300 0.228 0.000 1.117 191 M CB -0.531 32.149 32.600 0.134 0.000 1.334 191 M HN 0.168 nan 8.290 nan 0.000 0.407 192 Q N 0.170 120.028 119.800 0.098 0.000 2.084 192 Q HA -0.215 4.125 4.340 -0.001 0.000 0.202 192 Q C 1.777 177.802 176.000 0.042 0.000 0.978 192 Q CA 2.123 57.970 55.803 0.072 0.000 0.844 192 Q CB -0.241 28.542 28.738 0.074 0.000 0.898 192 Q HN 0.739 nan 8.270 nan 0.000 0.426 193 E N -0.674 119.541 120.200 0.024 0.000 2.170 193 E HA -0.051 4.298 4.350 -0.001 0.000 0.191 193 E C 2.035 178.584 176.600 -0.086 0.000 0.981 193 E CA 0.432 56.822 56.400 -0.016 0.000 0.830 193 E CB 0.253 29.949 29.700 -0.007 0.000 0.775 193 E HN 0.268 nan 8.360 nan 0.000 0.470 194 R N -1.098 119.300 120.500 -0.170 0.000 2.287 194 R HA 0.111 4.450 4.340 -0.001 0.000 0.197 194 R C 0.978 176.966 176.300 -0.519 0.000 0.900 194 R CA 0.401 56.243 56.100 -0.430 0.000 1.052 194 R CB 0.493 30.319 30.300 -0.791 0.000 1.117 194 R HN 0.163 nan 8.270 nan 0.000 0.568 195 Y N -0.339 119.971 120.300 0.016 0.000 2.512 195 Y HA 0.413 4.963 4.550 -0.001 0.000 0.268 195 Y C 0.714 176.624 175.900 0.015 0.000 1.102 195 Y CA -0.645 57.463 58.100 0.014 0.000 1.261 195 Y CB 0.354 38.822 38.460 0.013 0.000 1.250 195 Y HN -0.113 nan 8.280 nan 0.000 0.506 196 A N 1.488 124.402 122.820 0.157 0.000 2.450 196 A HA 0.293 4.612 4.320 -0.001 0.000 0.255 196 A C 0.068 177.692 177.584 0.067 0.000 1.096 196 A CA 0.273 52.371 52.037 0.103 0.000 0.778 196 A CB -0.187 18.864 19.000 0.085 0.000 1.031 196 A HN 0.424 nan 8.150 nan 0.000 0.494 197 D N 0.983 121.418 120.400 0.059 0.000 2.501 197 D HA 0.176 4.815 4.640 -0.001 0.000 0.224 197 D C 0.286 176.607 176.300 0.035 0.000 1.202 197 D CA -0.221 53.804 54.000 0.041 0.000 0.829 197 D CB -0.039 40.784 40.800 0.038 0.000 1.023 197 D HN 0.696 nan 8.370 nan 0.000 0.499 198 R N -1.739 118.785 120.500 0.040 0.000 2.728 198 R HA 0.565 4.904 4.340 -0.001 0.000 0.274 198 R C -3.409 172.916 176.300 0.042 0.000 1.030 198 R CA -1.581 54.541 56.100 0.037 0.000 0.876 198 R CB 0.056 30.379 30.300 0.039 0.000 1.259 198 R HN -0.285 nan 8.270 nan 0.000 0.468 199 P HA 0.245 nan 4.420 nan 0.000 0.272 199 P C -0.485 176.846 177.300 0.051 0.000 1.223 199 P CA -0.384 62.742 63.100 0.044 0.000 0.784 199 P CB 0.470 32.194 31.700 0.040 0.000 0.923 200 I N -1.692 118.910 120.570 0.054 0.000 2.934 200 I HA 0.646 4.815 4.170 -0.001 0.000 0.306 200 I C -0.989 175.164 176.117 0.060 0.000 1.110 200 I CA -1.429 59.904 61.300 0.055 0.000 1.019 200 I CB 2.296 40.327 38.000 0.051 0.000 1.227 200 I HN 0.090 nan 8.210 nan 0.000 0.434 201 I N 3.084 123.692 120.570 0.063 0.000 2.436 201 I HA 0.538 4.707 4.170 -0.001 0.000 0.289 201 I C -0.436 175.710 176.117 0.048 0.000 1.010 201 I CA -0.324 61.023 61.300 0.078 0.000 1.098 201 I CB 2.268 40.343 38.000 0.125 0.000 1.266 201 I HN 0.829 nan 8.210 nan 0.000 0.434 202 T N 4.823 119.403 114.554 0.044 0.000 2.900 202 T HA 0.839 5.189 4.350 -0.001 0.000 0.303 202 T C -0.766 173.937 174.700 0.006 0.000 1.142 202 T CA -0.819 61.282 62.100 0.002 0.000 1.007 202 T CB 2.266 71.134 68.868 0.000 0.000 1.156 202 T HN 0.551 nan 8.240 nan 0.000 0.490 203 M N 0.430 120.003 119.600 -0.044 0.000 2.414 203 M HA 0.578 5.057 4.480 -0.001 0.000 0.287 203 M C -1.387 174.862 176.300 -0.085 0.000 1.181 203 M CA -0.718 54.558 55.300 -0.040 0.000 0.933 203 M CB 1.374 33.958 32.600 -0.026 0.000 1.732 203 M HN 0.690 nan 8.290 nan 0.000 0.486 204 S N 3.307 118.970 115.700 -0.060 0.000 2.422 204 S HA 0.700 5.169 4.470 -0.001 0.000 0.308 204 S C -0.159 174.403 174.600 -0.063 0.000 1.097 204 S CA -0.611 57.546 58.200 -0.072 0.000 1.099 204 S CB 0.403 63.572 63.200 -0.052 0.000 0.976 204 S HN 0.747 nan 8.310 nan 0.000 0.471 205 M N 3.492 123.036 119.600 -0.093 0.000 2.114 205 M HA 0.368 4.848 4.480 -0.001 0.000 0.293 205 M C 0.673 176.958 176.300 -0.026 0.000 1.201 205 M CA 0.057 55.317 55.300 -0.068 0.000 1.107 205 M CB 0.693 33.220 32.600 -0.121 0.000 1.405 205 M HN 1.069 nan 8.290 nan 0.000 0.486 206 S N -0.838 114.863 115.700 0.002 0.000 3.860 206 S HA -0.127 4.342 4.470 -0.001 0.000 0.712 206 S C 0.166 174.776 174.600 0.016 0.000 1.287 206 S CA 0.459 58.669 58.200 0.016 0.000 1.330 206 S CB -0.440 62.768 63.200 0.013 0.000 0.442 206 S HN 0.859 nan 8.310 nan 0.000 0.798 207 K N 0.597 121.009 120.400 0.020 0.000 2.103 207 K HA -0.105 4.215 4.320 -0.001 0.000 0.207 207 K C 2.288 178.898 176.600 0.017 0.000 1.048 207 K CA 2.021 58.320 56.287 0.020 0.000 0.930 207 K CB -0.804 31.708 32.500 0.020 0.000 0.716 207 K HN 0.719 nan 8.250 nan 0.000 0.444 208 T N 0.183 114.744 114.554 0.012 0.000 2.803 208 T HA -0.113 4.236 4.350 -0.001 0.000 0.269 208 T C 1.746 176.448 174.700 0.005 0.000 1.052 208 T CA 1.505 63.610 62.100 0.008 0.000 1.136 208 T CB -0.189 68.682 68.868 0.005 0.000 0.864 208 T HN 0.492 nan 8.240 nan 0.000 0.467 209 G N 0.141 108.942 108.800 0.001 0.000 3.189 209 G HA2 0.166 4.126 3.960 -0.001 0.000 0.225 209 G HA3 0.166 4.126 3.960 -0.001 0.000 0.225 209 G C 1.389 176.295 174.900 0.010 0.000 1.159 209 G CA -0.142 44.955 45.100 -0.004 0.000 0.763 209 G HN 0.376 nan 8.290 nan 0.000 0.549 210 V N 0.637 120.563 119.914 0.020 0.000 2.568 210 V HA -0.176 3.943 4.120 -0.001 0.000 0.253 210 V C 2.523 178.645 176.094 0.045 0.000 1.072 210 V CA 1.627 63.947 62.300 0.033 0.000 1.084 210 V CB -0.216 31.627 31.823 0.034 0.000 0.676 210 V HN 0.358 nan 8.190 nan 0.000 0.469 211 I N 0.998 121.596 120.570 0.047 0.000 2.335 211 I HA -0.198 3.971 4.170 -0.001 0.000 0.251 211 I C 2.662 178.836 176.117 0.094 0.000 1.129 211 I CA 2.092 63.435 61.300 0.072 0.000 1.402 211 I CB -0.386 37.659 38.000 0.074 0.000 1.069 211 I HN 0.589 nan 8.210 nan 0.000 0.424 212 S N 0.074 115.813 115.700 0.064 0.000 2.447 212 S HA -0.139 4.330 4.470 -0.001 0.000 0.233 212 S C 2.055 176.706 174.600 0.084 0.000 1.006 212 S CA 0.677 58.918 58.200 0.068 0.000 0.957 212 S CB -0.549 62.661 63.200 0.017 0.000 0.773 212 S HN 0.515 nan 8.310 nan 0.000 0.507 213 R N 0.263 120.808 120.500 0.075 0.000 2.276 213 R HA 0.354 4.694 4.340 -0.001 0.000 0.196 213 R C 1.600 177.948 176.300 0.080 0.000 0.961 213 R CA 0.498 56.647 56.100 0.083 0.000 1.024 213 R CB -0.187 30.161 30.300 0.080 0.000 0.940 213 R HN 0.439 nan 8.270 nan 0.000 0.480 214 L N -0.993 120.278 121.223 0.081 0.000 2.500 214 L HA 0.276 4.615 4.340 -0.001 0.000 0.219 214 L C 1.682 178.596 176.870 0.074 0.000 1.057 214 L CA 0.178 55.060 54.840 0.070 0.000 0.854 214 L CB 0.112 42.209 42.059 0.063 0.000 1.078 214 L HN 0.000 nan 8.230 nan 0.000 0.480 215 A N 0.314 123.203 122.820 0.114 0.000 2.462 215 A HA 0.336 4.655 4.320 -0.001 0.000 0.261 215 A C 1.914 179.565 177.584 0.112 0.000 1.323 215 A CA 0.477 52.580 52.037 0.111 0.000 0.913 215 A CB -0.700 18.444 19.000 0.241 0.000 1.028 215 A HN 0.332 nan 8.150 nan 0.000 0.511 216 G N 0.102 108.963 108.800 0.103 0.000 2.450 216 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.220 216 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.220 216 G C 1.303 176.233 174.900 0.049 0.000 1.130 216 G CA 1.096 46.255 45.100 0.098 0.000 0.760 216 G HN 0.663 nan 8.290 nan 0.000 0.557 217 E N -0.396 119.810 120.200 0.011 0.000 2.077 217 E HA -0.094 4.256 4.350 -0.001 0.000 0.193 217 E C 2.494 179.061 176.600 -0.055 0.000 0.989 217 E CA 1.175 57.573 56.400 -0.003 0.000 0.800 217 E CB -0.153 29.559 29.700 0.020 0.000 0.746 217 E HN 0.242 nan 8.360 nan 0.000 0.452 218 V N -0.401 119.413 119.914 -0.167 0.000 2.346 218 V HA -0.137 3.983 4.120 -0.001 0.000 0.244 218 V C 1.568 177.492 176.094 -0.283 0.000 1.037 218 V CA 1.450 63.556 62.300 -0.324 0.000 1.029 218 V CB -0.322 31.125 31.823 -0.628 0.000 0.663 218 V HN 0.278 nan 8.190 nan 0.000 0.454 219 F N 1.158 121.120 119.950 0.021 0.000 2.615 219 F HA 0.452 4.978 4.527 -0.001 0.000 0.297 219 F C 1.901 177.714 175.800 0.021 0.000 1.124 219 F CA 0.750 58.762 58.000 0.019 0.000 1.451 219 F CB -0.144 38.866 39.000 0.018 0.000 1.103 219 F HN 0.360 nan 8.300 nan 0.000 0.569 220 G N -0.505 108.393 108.800 0.163 0.000 2.183 220 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.168 220 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.168 220 G C 0.191 175.147 174.900 0.094 0.000 1.008 220 G CA 0.033 45.199 45.100 0.110 0.000 0.677 220 G HN 0.335 nan 8.290 nan 0.000 0.498 221 S N 0.345 116.107 115.700 0.103 0.000 2.465 221 S HA 0.677 5.146 4.470 -0.001 0.000 0.279 221 S C 1.504 176.143 174.600 0.065 0.000 1.201 221 S CA 0.808 59.058 58.200 0.083 0.000 1.053 221 S CB 1.177 64.432 63.200 0.091 0.000 0.953 221 S HN 1.446 nan 8.310 nan 0.000 0.488 222 A N 4.112 126.965 122.820 0.055 0.000 2.123 222 A HA 0.618 4.938 4.320 -0.001 0.000 0.214 222 A C 0.923 178.523 177.584 0.027 0.000 1.152 222 A CA 0.728 52.788 52.037 0.038 0.000 0.728 222 A CB -0.254 18.768 19.000 0.037 0.000 0.814 222 A HN 1.207 nan 8.150 nan 0.000 0.464 223 A N -2.227 120.615 122.820 0.037 0.000 2.594 223 A HA 0.710 5.029 4.320 -0.001 0.000 0.291 223 A C -0.484 177.124 177.584 0.041 0.000 1.105 223 A CA 0.125 52.167 52.037 0.009 0.000 0.694 223 A CB 1.041 20.028 19.000 -0.022 0.000 1.291 223 A HN 0.465 nan 8.150 nan 0.000 0.410 224 T N -0.055 114.495 114.554 -0.007 0.000 2.982 224 T HA 0.616 4.965 4.350 -0.001 0.000 0.321 224 T C -1.850 172.848 174.700 -0.003 0.000 1.229 224 T CA -0.258 61.889 62.100 0.077 0.000 1.044 224 T CB 0.367 69.279 68.868 0.075 0.000 1.184 224 T HN 0.466 nan 8.240 nan 0.000 0.477 225 F N 2.385 122.360 119.950 0.040 0.000 2.408 225 F HA 0.701 5.228 4.527 -0.001 0.000 0.344 225 F C 1.137 176.955 175.800 0.030 0.000 1.112 225 F CA 0.012 58.035 58.000 0.039 0.000 1.096 225 F CB 1.835 40.862 39.000 0.046 0.000 1.129 225 F HN 0.732 nan 8.300 nan 0.000 0.486 226 G N 0.631 109.521 108.800 0.149 0.000 2.685 226 G HA2 0.752 4.711 3.960 -0.001 0.000 0.298 226 G HA3 0.752 4.711 3.960 -0.001 0.000 0.298 226 G C -1.815 173.128 174.900 0.072 0.000 1.277 226 G CA -0.977 44.178 45.100 0.091 0.000 0.986 226 G HN 0.835 nan 8.290 nan 0.000 0.487 227 A N -0.608 122.232 122.820 0.033 0.000 2.337 227 A HA 0.667 4.986 4.320 -0.001 0.000 0.329 227 A C 0.731 178.276 177.584 -0.066 0.000 1.146 227 A CA -0.507 51.531 52.037 0.001 0.000 0.800 227 A CB 1.760 20.774 19.000 0.022 0.000 1.220 227 A HN 0.750 nan 8.150 nan 0.000 0.472 228 V N 1.850 121.670 119.914 -0.156 0.000 2.300 228 V HA 0.017 4.137 4.120 -0.001 0.000 0.241 228 V C 2.116 178.145 176.094 -0.109 0.000 1.034 228 V CA 2.277 64.429 62.300 -0.246 0.000 1.021 228 V CB -0.396 31.027 31.823 -0.666 0.000 0.662 228 V HN 1.019 nan 8.190 nan 0.000 0.458 229 K N -0.104 120.265 120.400 -0.051 0.000 2.567 229 K HA 0.174 4.494 4.320 -0.001 0.000 0.199 229 K C 0.259 176.872 176.600 0.021 0.000 1.412 229 K CA -0.072 56.217 56.287 0.002 0.000 1.020 229 K CB 0.701 33.219 32.500 0.030 0.000 1.487 229 K HN 0.464 nan 8.250 nan 0.000 0.531 230 K N 0.821 121.243 120.400 0.038 0.000 2.292 230 K HA 0.605 4.924 4.320 -0.001 0.000 0.257 230 K C -0.985 175.638 176.600 0.037 0.000 0.940 230 K CA -0.850 55.459 56.287 0.037 0.000 0.811 230 K CB 2.213 34.736 32.500 0.038 0.000 1.120 230 K HN 0.034 nan 8.250 nan 0.000 0.428 231 A N 1.605 124.446 122.820 0.035 0.000 2.407 231 A HA 0.182 4.501 4.320 -0.001 0.000 0.248 231 A C 0.836 178.442 177.584 0.036 0.000 1.082 231 A CA -0.264 51.800 52.037 0.044 0.000 0.785 231 A CB 0.203 19.231 19.000 0.046 0.000 1.020 231 A HN 0.907 nan 8.150 nan 0.000 0.489 232 S N 0.169 115.895 115.700 0.044 0.000 2.556 232 S HA 0.554 5.023 4.470 -0.001 0.000 0.216 232 S C 0.376 175.000 174.600 0.041 0.000 0.970 232 S CA 0.379 58.592 58.200 0.022 0.000 0.912 232 S CB -0.292 62.915 63.200 0.011 0.000 0.790 232 S HN 2.003 nan 8.310 nan 0.000 0.504 233 A N 0.995 123.854 122.820 0.064 0.000 2.597 233 A HA 0.696 5.016 4.320 -0.001 0.000 0.292 233 A C -3.392 174.254 177.584 0.103 0.000 1.057 233 A CA -1.461 50.651 52.037 0.124 0.000 0.674 233 A CB 0.095 19.165 19.000 0.116 0.000 1.278 233 A HN 0.115 nan 8.150 nan 0.000 0.416 234 P HA 0.387 nan 4.420 nan 0.000 0.268 234 P C 1.054 178.387 177.300 0.056 0.000 1.204 234 P CA 2.089 65.241 63.100 0.086 0.000 0.768 234 P CB 0.769 32.531 31.700 0.104 0.000 0.842 235 G N 1.540 110.367 108.800 0.046 0.000 2.195 235 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.246 235 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.246 235 G C 0.144 175.072 174.900 0.047 0.000 0.984 235 G CA -0.373 44.750 45.100 0.038 0.000 0.633 235 G HN 0.572 nan 8.290 nan 0.000 0.525 236 Q N 0.523 120.358 119.800 0.057 0.000 2.364 236 Q HA 0.539 4.879 4.340 -0.001 0.000 0.267 236 Q C 1.077 177.110 176.000 0.055 0.000 0.999 236 Q CA 0.665 56.511 55.803 0.072 0.000 0.886 236 Q CB 0.997 29.789 28.738 0.090 0.000 1.243 236 Q HN 0.813 nan 8.270 nan 0.000 0.415 237 I N -2.009 118.593 120.570 0.053 0.000 3.100 237 I HA 0.537 4.706 4.170 -0.001 0.000 0.312 237 I C 0.071 176.207 176.117 0.032 0.000 1.063 237 I CA -1.199 60.124 61.300 0.038 0.000 1.031 237 I CB 1.748 39.769 38.000 0.034 0.000 1.243 237 I HN 0.577 nan 8.210 nan 0.000 0.483 238 S N 1.817 117.529 115.700 0.020 0.000 2.568 238 S HA 0.087 4.556 4.470 -0.001 0.000 0.282 238 S C 1.258 175.864 174.600 0.009 0.000 1.338 238 S CA -0.246 57.959 58.200 0.007 0.000 1.045 238 S CB 1.344 64.545 63.200 0.003 0.000 0.873 238 S HN 0.886 nan 8.310 nan 0.000 0.516 239 V N 0.494 120.407 119.914 -0.001 0.000 2.392 239 V HA -0.082 4.038 4.120 -0.001 0.000 0.249 239 V C 2.654 178.755 176.094 0.011 0.000 1.059 239 V CA 1.795 64.101 62.300 0.010 0.000 1.051 239 V CB -2.119 29.714 31.823 0.016 0.000 0.658 239 V HN 1.045 nan 8.190 nan 0.000 0.455 240 A N 0.804 123.627 122.820 0.004 0.000 1.883 240 A HA -0.249 4.070 4.320 -0.001 0.000 0.217 240 A C 1.955 179.544 177.584 0.008 0.000 1.186 240 A CA 2.248 54.287 52.037 0.004 0.000 0.624 240 A CB -0.909 18.092 19.000 0.001 0.000 0.822 240 A HN 0.582 nan 8.150 nan 0.000 0.444 241 D N -0.700 119.707 120.400 0.010 0.000 2.183 241 D HA -0.078 4.561 4.640 -0.001 0.000 0.203 241 D C 1.808 178.119 176.300 0.018 0.000 0.969 241 D CA 0.919 54.928 54.000 0.014 0.000 0.842 241 D CB -0.345 40.465 40.800 0.016 0.000 0.957 241 D HN 0.326 nan 8.370 nan 0.000 0.484 242 L N 0.959 122.194 121.223 0.021 0.000 2.017 242 L HA -0.101 4.238 4.340 -0.001 0.000 0.208 242 L C 2.234 179.116 176.870 0.018 0.000 1.073 242 L CA 1.612 56.467 54.840 0.025 0.000 0.745 242 L CB -0.467 41.610 42.059 0.030 0.000 0.894 242 L HN -0.195 nan 8.230 nan 0.000 0.432 243 R N -0.746 119.761 120.500 0.012 0.000 2.081 243 R HA -0.130 4.210 4.340 -0.001 0.000 0.235 243 R C 2.154 178.458 176.300 0.008 0.000 1.131 243 R CA 2.250 58.353 56.100 0.005 0.000 0.960 243 R CB -1.080 29.219 30.300 -0.002 0.000 0.856 243 R HN 0.436 nan 8.270 nan 0.000 0.436 244 T N -0.106 114.454 114.554 0.010 0.000 2.684 244 T HA -0.132 4.217 4.350 -0.001 0.000 0.267 244 T C 1.792 176.503 174.700 0.018 0.000 1.036 244 T CA 1.751 63.859 62.100 0.013 0.000 1.148 244 T CB -0.343 68.532 68.868 0.012 0.000 0.863 244 T HN 0.038 nan 8.240 nan 0.000 0.436 245 V N 1.509 121.436 119.914 0.020 0.000 2.295 245 V HA -0.110 4.009 4.120 -0.001 0.000 0.246 245 V C 2.530 178.641 176.094 0.028 0.000 1.049 245 V CA 1.439 63.754 62.300 0.024 0.000 1.024 245 V CB -0.759 31.081 31.823 0.028 0.000 0.648 245 V HN 0.432 nan 8.190 nan 0.000 0.447 246 L N -0.210 121.029 121.223 0.026 0.000 2.042 246 L HA -0.204 4.135 4.340 -0.001 0.000 0.210 246 L C 2.644 179.542 176.870 0.048 0.000 1.076 246 L CA 2.078 56.935 54.840 0.028 0.000 0.749 246 L CB -1.112 40.952 42.059 0.008 0.000 0.893 246 L HN 0.372 nan 8.230 nan 0.000 0.432 247 T N 0.125 114.702 114.554 0.040 0.000 2.708 247 T HA -0.149 4.200 4.350 -0.001 0.000 0.266 247 T C 1.935 176.683 174.700 0.080 0.000 1.037 247 T CA 1.316 63.455 62.100 0.066 0.000 1.146 247 T CB -0.219 68.671 68.868 0.037 0.000 0.865 247 T HN 0.173 nan 8.240 nan 0.000 0.435 248 I N 0.720 121.317 120.570 0.046 0.000 2.163 248 I HA -0.166 4.004 4.170 -0.001 0.000 0.243 248 I C 2.235 178.368 176.117 0.027 0.000 1.085 248 I CA 1.315 62.633 61.300 0.030 0.000 1.347 248 I CB -0.317 37.695 38.000 0.019 0.000 1.044 248 I HN 0.204 nan 8.210 nan 0.000 0.408 249 L N -0.563 120.681 121.223 0.036 0.000 2.141 249 L HA -0.230 4.109 4.340 -0.001 0.000 0.209 249 L C 2.637 179.529 176.870 0.036 0.000 1.094 249 L CA 1.121 55.973 54.840 0.021 0.000 0.763 249 L CB -0.757 41.312 42.059 0.017 0.000 0.908 249 L HN 0.332 nan 8.230 nan 0.000 0.437 250 H N 0.594 119.648 119.070 -0.025 0.000 2.389 250 H HA -0.136 4.419 4.556 -0.001 0.000 0.299 250 H C 1.725 177.038 175.328 -0.024 0.000 1.081 250 H CA 1.531 57.564 56.048 -0.026 0.000 1.345 250 H CB 0.196 29.946 29.762 -0.020 0.000 1.393 250 H HN 0.321 nan 8.280 nan 0.000 0.520 251 Q N 0.155 119.903 119.800 -0.086 0.000 2.222 251 Q HA 0.341 4.680 4.340 -0.001 0.000 0.206 251 Q C 0.286 176.234 176.000 -0.087 0.000 0.877 251 Q CA -0.054 55.671 55.803 -0.130 0.000 0.958 251 Q CB 0.922 29.637 28.738 -0.039 0.000 1.075 251 Q HN 0.445 nan 8.270 nan 0.000 0.483 252 A N 0.000 122.774 122.820 -0.076 0.000 2.254 252 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 252 A CA 0.000 52.004 52.037 -0.055 0.000 0.836 252 A CB 0.000 18.973 19.000 -0.046 0.000 0.831 252 A HN 0.000 nan 8.150 nan 0.000 0.486