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 2car_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSMAASLVGK KIVFVTGNAK KLEEVVQILG DKFPCTLVAQ KIDLPEYQGE DATA SEQUENCE PDEISIQKCQ EAVRQVQGPV LVEDTCLCFN ALGGLPGPYI KWFLEKLKPE DATA SEQUENCE GLHQLLAGFE DKSAYALCTF ALSTGDPSQP VRLFRGRTSG RIVAPRGCQD DATA SEQUENCE FGWDPCFQPD GYEQTYAEMP KAEKNAVSHR FRALLELQEY FGSLAA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 -1 G C 0.000 174.878 174.900 -0.037 0.000 0.946 -1 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 0 S N -0.354 115.309 115.700 -0.061 0.000 2.634 0 S HA 0.314 4.783 4.470 -0.001 0.000 0.261 0 S C 1.855 176.414 174.600 -0.068 0.000 1.271 0 S CA 0.404 58.556 58.200 -0.080 0.000 0.985 0 S CB 1.140 64.245 63.200 -0.158 0.000 0.968 0 S HN 1.199 nan 8.310 nan 0.000 0.568 1 M N 0.969 120.538 119.600 -0.051 0.000 2.159 1 M HA -0.021 4.458 4.480 -0.001 0.000 0.263 1 M C 2.017 178.283 176.300 -0.057 0.000 1.063 1 M CA 1.991 57.293 55.300 0.003 0.000 1.110 1 M CB -0.880 31.779 32.600 0.099 0.000 1.374 1 M HN 0.866 nan 8.290 nan 0.000 0.411 2 A N 0.656 123.301 122.820 -0.291 0.000 1.883 2 A HA -0.064 4.255 4.320 -0.001 0.000 0.217 2 A C 2.369 179.846 177.584 -0.177 0.000 1.186 2 A CA 2.086 53.782 52.037 -0.568 0.000 0.624 2 A CB -1.288 17.053 19.000 -1.099 0.000 0.822 2 A HN 0.711 nan 8.150 nan 0.000 0.444 3 A N 0.090 122.824 122.820 -0.143 0.000 2.015 3 A HA -0.015 4.304 4.320 -0.001 0.000 0.219 3 A C 2.425 180.009 177.584 -0.000 0.000 1.163 3 A CA 1.989 53.996 52.037 -0.050 0.000 0.646 3 A CB -0.867 18.095 19.000 -0.064 0.000 0.806 3 A HN 1.044 nan 8.150 nan 0.000 0.448 4 S N -0.266 115.437 115.700 0.005 0.000 2.442 4 S HA -0.016 4.453 4.470 -0.001 0.000 0.236 4 S C 1.575 176.210 174.600 0.059 0.000 1.007 4 S CA 1.310 59.526 58.200 0.028 0.000 0.965 4 S CB -0.466 62.752 63.200 0.031 0.000 0.773 4 S HN 0.462 nan 8.310 nan 0.000 0.504 5 L N 1.379 122.668 121.223 0.110 0.000 2.529 5 L HA 0.289 4.629 4.340 -0.001 0.000 0.223 5 L C 0.273 177.195 176.870 0.087 0.000 1.113 5 L CA -0.256 54.674 54.840 0.151 0.000 0.861 5 L CB 0.028 42.272 42.059 0.308 0.000 1.012 5 L HN 0.152 nan 8.230 nan 0.000 0.461 6 V N 1.417 121.369 119.914 0.063 0.000 2.617 6 V HA 0.065 4.184 4.120 -0.001 0.000 0.304 6 V C 1.473 177.542 176.094 -0.042 0.000 1.040 6 V CA 1.289 63.574 62.300 -0.025 0.000 1.149 6 V CB 0.295 32.109 31.823 -0.016 0.000 0.914 6 V HN 0.672 nan 8.190 nan 0.000 0.487 7 G N 3.712 112.464 108.800 -0.080 0.000 2.155 7 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.257 7 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.257 7 G C 0.199 175.077 174.900 -0.037 0.000 0.983 7 G CA 0.305 45.370 45.100 -0.059 0.000 0.676 7 G HN 0.591 nan 8.290 nan 0.000 0.528 8 K N 0.074 120.455 120.400 -0.031 0.000 2.166 8 K HA 0.438 4.757 4.320 -0.001 0.000 0.245 8 K C 0.308 176.910 176.600 0.003 0.000 0.967 8 K CA -0.937 55.349 56.287 -0.002 0.000 0.863 8 K CB 1.767 34.282 32.500 0.025 0.000 1.107 8 K HN 0.244 nan 8.250 nan 0.000 0.436 9 K N 2.425 122.839 120.400 0.022 0.000 2.412 9 K HA 0.136 4.455 4.320 -0.001 0.000 0.281 9 K C -0.685 175.952 176.600 0.063 0.000 1.027 9 K CA 0.071 56.381 56.287 0.039 0.000 0.989 9 K CB 0.250 32.774 32.500 0.039 0.000 0.935 9 K HN 0.475 nan 8.250 nan 0.000 0.475 10 I N 4.651 125.271 120.570 0.082 0.000 2.436 10 I HA 0.147 4.316 4.170 -0.001 0.000 0.289 10 I C -0.503 175.694 176.117 0.134 0.000 1.010 10 I CA -1.307 60.064 61.300 0.118 0.000 1.098 10 I CB 2.065 40.152 38.000 0.144 0.000 1.266 10 I HN 0.302 nan 8.210 nan 0.000 0.434 11 V N 6.424 126.420 119.914 0.136 0.000 2.470 11 V HA 0.062 4.182 4.120 -0.001 0.000 0.276 11 V C -0.214 176.014 176.094 0.224 0.000 1.040 11 V CA -0.046 62.338 62.300 0.139 0.000 1.008 11 V CB 0.650 32.530 31.823 0.095 0.000 0.990 11 V HN 0.385 nan 8.190 nan 0.000 0.477 12 F N 6.622 126.603 119.950 0.052 0.000 2.391 12 F HA 0.490 5.016 4.527 -0.001 0.000 0.359 12 F C 0.100 175.929 175.800 0.048 0.000 1.122 12 F CA -1.032 57.003 58.000 0.058 0.000 1.120 12 F CB 1.142 40.166 39.000 0.040 0.000 1.142 12 F HN 0.248 nan 8.300 nan 0.000 0.483 13 V N 6.492 126.251 119.914 -0.257 0.000 2.439 13 V HA 0.426 4.545 4.120 -0.001 0.000 0.271 13 V C 0.309 175.998 176.094 -0.675 0.000 1.040 13 V CA 0.306 62.404 62.300 -0.337 0.000 1.002 13 V CB 0.306 32.045 31.823 -0.139 0.000 1.000 13 V HN 0.932 nan 8.190 nan 0.000 0.477 14 T N 2.999 117.252 114.554 -0.503 0.000 2.770 14 T HA 0.510 4.859 4.350 -0.001 0.000 0.323 14 T C 0.547 175.116 174.700 -0.218 0.000 1.683 14 T CA 0.202 62.036 62.100 -0.443 0.000 1.024 14 T CB 1.589 70.079 68.868 -0.630 0.000 1.557 14 T HN 0.695 nan 8.240 nan 0.000 0.494 15 G N 2.029 110.743 108.800 -0.143 0.000 3.277 15 G HA2 0.342 4.302 3.960 -0.001 0.000 0.243 15 G HA3 0.342 4.302 3.960 -0.001 0.000 0.243 15 G C -0.099 174.769 174.900 -0.054 0.000 1.107 15 G CA -0.288 44.763 45.100 -0.083 0.000 0.771 15 G HN 0.949 nan 8.290 nan 0.000 0.544 16 N N -1.274 117.399 118.700 -0.046 0.000 2.516 16 N HA 0.224 4.964 4.740 -0.001 0.000 0.268 16 N C 0.712 176.225 175.510 0.005 0.000 1.096 16 N CA -0.058 52.982 53.050 -0.017 0.000 0.954 16 N CB 1.221 39.700 38.487 -0.013 0.000 1.676 16 N HN -0.108 nan 8.380 nan 0.000 0.490 17 A N 1.635 124.462 122.820 0.010 0.000 2.032 17 A HA -0.190 4.129 4.320 -0.001 0.000 0.221 17 A C 1.776 179.376 177.584 0.027 0.000 1.165 17 A CA 1.185 53.236 52.037 0.023 0.000 0.645 17 A CB -0.345 18.663 19.000 0.013 0.000 0.807 17 A HN 0.649 nan 8.150 nan 0.000 0.453 18 K N -0.374 120.037 120.400 0.018 0.000 2.211 18 K HA -0.065 4.255 4.320 -0.001 0.000 0.203 18 K C 1.603 178.219 176.600 0.027 0.000 1.050 18 K CA 0.924 57.218 56.287 0.013 0.000 0.945 18 K CB -0.136 32.366 32.500 0.004 0.000 0.732 18 K HN 0.258 nan 8.250 nan 0.000 0.451 19 K N 1.131 121.565 120.400 0.056 0.000 2.103 19 K HA -0.049 4.271 4.320 -0.001 0.000 0.204 19 K C 2.095 178.810 176.600 0.193 0.000 1.052 19 K CA 0.481 56.838 56.287 0.117 0.000 0.945 19 K CB -0.626 31.952 32.500 0.129 0.000 0.722 19 K HN 0.062 nan 8.250 nan 0.000 0.443 20 L N 1.739 123.079 121.223 0.195 0.000 2.017 20 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 20 L C 2.288 179.166 176.870 0.013 0.000 1.073 20 L CA 1.872 56.818 54.840 0.176 0.000 0.745 20 L CB -0.428 41.732 42.059 0.168 0.000 0.894 20 L HN 0.296 nan 8.230 nan 0.000 0.432 21 E N -0.468 119.735 120.200 0.004 0.000 2.118 21 E HA -0.293 4.057 4.350 -0.001 0.000 0.195 21 E C 1.950 178.503 176.600 -0.080 0.000 0.992 21 E CA 1.675 58.052 56.400 -0.038 0.000 0.804 21 E CB -0.129 29.557 29.700 -0.022 0.000 0.741 21 E HN 0.678 nan 8.360 nan 0.000 0.458 22 E N -0.172 119.985 120.200 -0.071 0.000 2.085 22 E HA -0.193 4.157 4.350 -0.001 0.000 0.194 22 E C 2.187 178.650 176.600 -0.228 0.000 0.994 22 E CA 1.534 57.861 56.400 -0.121 0.000 0.801 22 E CB 0.057 29.707 29.700 -0.082 0.000 0.743 22 E HN 0.156 nan 8.360 nan 0.000 0.453 23 V N 0.574 120.337 119.914 -0.252 0.000 2.323 23 V HA -0.205 3.914 4.120 -0.001 0.000 0.244 23 V C 2.289 178.120 176.094 -0.439 0.000 1.041 23 V CA 1.193 63.241 62.300 -0.421 0.000 1.025 23 V CB -0.202 31.281 31.823 -0.567 0.000 0.656 23 V HN 0.135 nan 8.190 nan 0.000 0.451 24 V N -0.331 119.391 119.914 -0.321 0.000 2.332 24 V HA -0.338 3.782 4.120 -0.001 0.000 0.248 24 V C 2.462 178.420 176.094 -0.227 0.000 1.055 24 V CA 2.103 64.241 62.300 -0.271 0.000 1.038 24 V CB -0.726 31.002 31.823 -0.157 0.000 0.651 24 V HN 0.593 nan 8.190 nan 0.000 0.450 25 Q N -0.609 119.078 119.800 -0.188 0.000 2.050 25 Q HA -0.189 4.151 4.340 -0.001 0.000 0.202 25 Q C 2.282 178.166 176.000 -0.192 0.000 0.980 25 Q CA 1.947 57.661 55.803 -0.149 0.000 0.840 25 Q CB -0.267 28.405 28.738 -0.111 0.000 0.898 25 Q HN 0.579 nan 8.270 nan 0.000 0.424 26 I N 0.553 120.943 120.570 -0.299 0.000 2.226 26 I HA -0.285 3.884 4.170 -0.001 0.000 0.245 26 I C 2.098 178.021 176.117 -0.322 0.000 1.100 26 I CA 1.029 62.105 61.300 -0.372 0.000 1.374 26 I CB -0.150 37.447 38.000 -0.670 0.000 1.057 26 I HN 0.188 nan 8.210 nan 0.000 0.413 27 L N 0.255 121.241 121.223 -0.395 0.000 2.201 27 L HA 0.042 4.382 4.340 -0.001 0.000 0.212 27 L C 1.244 178.008 176.870 -0.177 0.000 1.105 27 L CA 0.595 55.200 54.840 -0.392 0.000 0.775 27 L CB -1.015 40.582 42.059 -0.769 0.000 0.913 27 L HN 0.515 nan 8.230 nan 0.000 0.440 28 G N 0.234 108.950 108.800 -0.140 0.000 2.796 28 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.571 28 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.571 28 G C -0.028 174.862 174.900 -0.017 0.000 1.370 28 G CA 0.040 45.103 45.100 -0.062 0.000 0.856 28 G HN 0.286 nan 8.290 nan 0.000 0.538 29 D N -0.512 119.882 120.400 -0.010 0.000 2.347 29 D HA 0.075 4.714 4.640 -0.001 0.000 0.215 29 D C 2.044 178.345 176.300 0.001 0.000 0.976 29 D CA 1.355 55.352 54.000 -0.004 0.000 0.884 29 D CB -0.026 40.767 40.800 -0.011 0.000 0.915 29 D HN 0.421 nan 8.370 nan 0.000 0.526 30 K N -0.509 119.897 120.400 0.010 0.000 2.374 30 K HA 0.038 4.358 4.320 -0.001 0.000 0.196 30 K C -0.008 176.586 176.600 -0.011 0.000 1.023 30 K CA -0.463 55.821 56.287 -0.005 0.000 1.103 30 K CB 0.306 32.804 32.500 -0.003 0.000 0.848 30 K HN 0.137 nan 8.250 nan 0.000 0.528 31 F N 4.713 124.584 119.950 -0.131 0.000 2.557 31 F HA 0.026 4.553 4.527 -0.001 0.000 0.384 31 F C -1.694 173.972 175.800 -0.223 0.000 1.057 31 F CA -2.016 55.857 58.000 -0.211 0.000 1.169 31 F CB 0.836 39.678 39.000 -0.263 0.000 1.070 31 F HN -0.044 nan 8.300 nan 0.000 0.554 32 P HA 0.201 nan 4.420 nan 0.000 0.254 32 P C -0.913 176.055 177.300 -0.554 0.000 1.620 32 P CA 0.110 62.891 63.100 -0.533 0.000 1.050 32 P CB -0.145 31.369 31.700 -0.310 0.000 1.539 33 C N -1.598 117.222 119.300 -0.800 0.000 3.044 33 C HA 0.591 5.050 4.460 -0.001 0.000 0.315 33 C C 0.248 175.148 174.990 -0.151 0.000 1.320 33 C CA -0.268 58.480 59.018 -0.449 0.000 1.582 33 C CB 1.662 29.068 27.740 -0.557 0.000 2.039 33 C HN 0.054 nan 8.230 nan 0.000 0.466 34 T N 2.575 117.101 114.554 -0.046 0.000 2.753 34 T HA 0.464 4.814 4.350 -0.001 0.000 0.297 34 T C -0.357 174.377 174.700 0.056 0.000 0.981 34 T CA -0.024 62.085 62.100 0.014 0.000 0.956 34 T CB 0.025 68.895 68.868 0.004 0.000 0.936 34 T HN 0.340 nan 8.240 nan 0.000 0.463 35 L N 3.636 124.903 121.223 0.072 0.000 2.305 35 L HA 0.591 4.931 4.340 -0.001 0.000 0.281 35 L C -0.267 176.652 176.870 0.081 0.000 1.085 35 L CA -0.857 54.029 54.840 0.078 0.000 0.813 35 L CB 1.051 43.115 42.059 0.009 0.000 1.157 35 L HN 0.290 nan 8.230 nan 0.000 0.436 36 V N 2.674 122.653 119.914 0.108 0.000 2.444 36 V HA 0.495 4.615 4.120 -0.001 0.000 0.294 36 V C 0.324 176.489 176.094 0.120 0.000 1.022 36 V CA -0.716 61.639 62.300 0.091 0.000 0.850 36 V CB 1.671 33.533 31.823 0.064 0.000 0.992 36 V HN 0.877 nan 8.190 nan 0.000 0.426 37 A N 4.589 127.472 122.820 0.106 0.000 2.401 37 A HA 0.666 4.986 4.320 -0.001 0.000 0.259 37 A C -0.202 177.390 177.584 0.014 0.000 1.103 37 A CA -0.041 52.035 52.037 0.065 0.000 0.789 37 A CB 0.626 19.657 19.000 0.051 0.000 1.035 37 A HN 0.854 nan 8.150 nan 0.000 0.491 38 Q N 0.750 120.533 119.800 -0.029 0.000 2.340 38 Q HA 0.428 4.767 4.340 -0.001 0.000 0.276 38 Q C -1.214 174.746 176.000 -0.066 0.000 1.048 38 Q CA -0.853 54.932 55.803 -0.030 0.000 0.832 38 Q CB 1.647 30.383 28.738 -0.003 0.000 1.373 38 Q HN 0.592 nan 8.270 nan 0.000 0.409 39 K N 3.967 124.336 120.400 -0.053 0.000 2.262 39 K HA 0.277 4.596 4.320 -0.001 0.000 0.288 39 K C -0.963 175.616 176.600 -0.036 0.000 1.090 39 K CA -0.073 56.180 56.287 -0.058 0.000 0.918 39 K CB 0.196 32.669 32.500 -0.045 0.000 1.139 39 K HN 0.416 nan 8.250 nan 0.000 0.462 40 I N 3.331 123.878 120.570 -0.038 0.000 2.321 40 I HA 0.131 4.300 4.170 -0.001 0.000 0.291 40 I C -0.117 175.993 176.117 -0.013 0.000 0.998 40 I CA -0.938 60.353 61.300 -0.015 0.000 1.227 40 I CB 1.199 39.197 38.000 -0.003 0.000 1.368 40 I HN 0.629 nan 8.210 nan 0.000 0.466 41 D N 7.433 127.831 120.400 -0.004 0.000 2.346 41 D HA 0.363 5.003 4.640 -0.001 0.000 0.260 41 D C -0.764 175.542 176.300 0.009 0.000 1.252 41 D CA 0.393 54.392 54.000 -0.001 0.000 0.895 41 D CB 0.333 41.133 40.800 0.001 0.000 1.097 41 D HN 0.334 nan 8.370 nan 0.000 0.489 42 L N 4.896 126.124 121.223 0.007 0.000 2.381 42 L HA 0.519 4.859 4.340 -0.001 0.000 0.268 42 L C -1.959 174.898 176.870 -0.022 0.000 0.997 42 L CA -2.073 52.782 54.840 0.025 0.000 0.818 42 L CB 2.012 44.105 42.059 0.055 0.000 1.310 42 L HN 0.295 nan 8.230 nan 0.000 0.416 43 P HA 0.128 nan 4.420 nan 0.000 0.271 43 P C -0.990 176.118 177.300 -0.319 0.000 1.244 43 P CA -0.344 62.588 63.100 -0.280 0.000 0.793 43 P CB 0.567 31.930 31.700 -0.561 0.000 0.984 44 E N 0.243 120.257 120.200 -0.309 0.000 2.199 44 E HA 0.336 4.685 4.350 -0.001 0.000 0.269 44 E C -0.995 175.469 176.600 -0.225 0.000 0.899 44 E CA -0.402 55.914 56.400 -0.139 0.000 0.772 44 E CB 1.222 30.977 29.700 0.093 0.000 1.155 44 E HN 0.375 nan 8.360 nan 0.000 0.408 45 Y N 0.526 120.908 120.300 0.137 0.000 2.468 45 Y HA 0.246 4.795 4.550 -0.001 0.000 0.342 45 Y C 0.575 176.591 175.900 0.193 0.000 1.021 45 Y CA -0.804 57.370 58.100 0.123 0.000 1.079 45 Y CB 1.587 40.096 38.460 0.083 0.000 1.226 45 Y HN 0.241 nan 8.280 nan 0.000 0.460 46 Q N 1.004 121.008 119.800 0.339 0.000 2.227 46 Q HA 0.712 5.052 4.340 -0.001 0.000 0.245 46 Q C -0.006 176.147 176.000 0.254 0.000 0.926 46 Q CA -0.474 55.537 55.803 0.347 0.000 0.895 46 Q CB 1.857 30.712 28.738 0.195 0.000 1.230 46 Q HN 0.957 nan 8.270 nan 0.000 0.450 47 G N 0.628 109.578 108.800 0.249 0.000 2.369 47 G HA2 -0.041 3.918 3.960 -0.001 0.000 0.293 47 G HA3 -0.041 3.918 3.960 -0.001 0.000 0.293 47 G C -1.459 173.490 174.900 0.082 0.000 1.301 47 G CA -1.045 44.134 45.100 0.131 0.000 0.913 47 G HN 0.505 nan 8.290 nan 0.000 0.540 48 E N 0.584 120.805 120.200 0.035 0.000 2.404 48 E HA 0.177 4.526 4.350 -0.001 0.000 0.261 48 E C -1.485 175.103 176.600 -0.020 0.000 1.074 48 E CA -1.139 55.261 56.400 -0.001 0.000 0.917 48 E CB 1.312 31.013 29.700 0.002 0.000 0.965 48 E HN 0.112 nan 8.360 nan 0.000 0.433 49 P HA -0.196 nan 4.420 nan 0.000 0.215 49 P C 0.543 177.832 177.300 -0.020 0.000 1.157 49 P CA 1.318 64.393 63.100 -0.042 0.000 0.874 49 P CB 0.224 31.901 31.700 -0.038 0.000 0.790 50 D N -0.941 119.449 120.400 -0.016 0.000 2.117 50 D HA -0.172 4.467 4.640 -0.001 0.000 0.197 50 D C 1.973 178.256 176.300 -0.028 0.000 0.987 50 D CA 1.161 55.148 54.000 -0.022 0.000 0.829 50 D CB -0.521 40.263 40.800 -0.027 0.000 0.961 50 D HN 0.466 nan 8.370 nan 0.000 0.460 51 E N 0.242 120.427 120.200 -0.025 0.000 2.152 51 E HA -0.086 4.264 4.350 -0.001 0.000 0.192 51 E C 2.199 178.769 176.600 -0.050 0.000 0.983 51 E CA 0.448 56.825 56.400 -0.038 0.000 0.818 51 E CB -0.353 29.330 29.700 -0.029 0.000 0.758 51 E HN 0.266 nan 8.360 nan 0.000 0.467 52 I N 1.740 122.303 120.570 -0.011 0.000 2.179 52 I HA -0.261 3.908 4.170 -0.001 0.000 0.242 52 I C 2.456 178.576 176.117 0.006 0.000 1.088 52 I CA 1.213 62.527 61.300 0.023 0.000 1.357 52 I CB -0.227 37.820 38.000 0.079 0.000 1.051 52 I HN 0.096 nan 8.210 nan 0.000 0.409 53 S N 0.836 116.538 115.700 0.004 0.000 2.359 53 S HA -0.179 4.290 4.470 -0.001 0.000 0.224 53 S C 1.992 176.587 174.600 -0.009 0.000 1.035 53 S CA 1.493 59.699 58.200 0.009 0.000 1.018 53 S CB -0.371 62.831 63.200 0.004 0.000 0.876 53 S HN 0.326 nan 8.310 nan 0.000 0.448 54 I N 1.286 121.833 120.570 -0.039 0.000 2.226 54 I HA -0.250 3.919 4.170 -0.001 0.000 0.245 54 I C 2.749 178.812 176.117 -0.090 0.000 1.100 54 I CA 1.263 62.530 61.300 -0.054 0.000 1.374 54 I CB -0.399 37.565 38.000 -0.061 0.000 1.057 54 I HN 0.348 nan 8.210 nan 0.000 0.413 55 Q N 0.600 120.294 119.800 -0.177 0.000 2.084 55 Q HA -0.257 4.083 4.340 -0.001 0.000 0.202 55 Q C 2.308 178.154 176.000 -0.257 0.000 0.978 55 Q CA 1.583 57.171 55.803 -0.357 0.000 0.844 55 Q CB -0.102 28.161 28.738 -0.790 0.000 0.898 55 Q HN 0.380 nan 8.270 nan 0.000 0.426 56 K N 0.132 120.480 120.400 -0.087 0.000 2.057 56 K HA -0.175 4.144 4.320 -0.001 0.000 0.207 56 K C 2.204 178.856 176.600 0.088 0.000 1.049 56 K CA 1.368 57.745 56.287 0.150 0.000 0.931 56 K CB -0.307 32.315 32.500 0.203 0.000 0.714 56 K HN 0.259 nan 8.250 nan 0.000 0.440 57 C N 1.481 120.810 119.300 0.047 0.000 2.440 57 C HA -0.023 4.437 4.460 -0.001 0.000 0.278 57 C C 2.565 177.582 174.990 0.045 0.000 1.295 57 C CA 0.883 59.937 59.018 0.060 0.000 1.738 57 C CB -0.702 27.075 27.740 0.061 0.000 1.987 57 C HN 0.547 nan 8.230 nan 0.000 0.492 58 Q N 0.100 119.908 119.800 0.013 0.000 2.096 58 Q HA -0.239 4.100 4.340 -0.001 0.000 0.204 58 Q C 2.116 178.135 176.000 0.033 0.000 0.982 58 Q CA 2.123 57.932 55.803 0.010 0.000 0.850 58 Q CB -0.223 28.499 28.738 -0.026 0.000 0.901 58 Q HN 0.689 nan 8.270 nan 0.000 0.422 59 E N 0.647 120.878 120.200 0.052 0.000 2.072 59 E HA -0.126 4.224 4.350 -0.001 0.000 0.191 59 E C 1.780 178.426 176.600 0.077 0.000 0.985 59 E CA 1.252 57.704 56.400 0.087 0.000 0.801 59 E CB -0.256 29.545 29.700 0.168 0.000 0.750 59 E HN 0.326 nan 8.360 nan 0.000 0.452 60 A N 0.178 123.045 122.820 0.078 0.000 1.917 60 A HA -0.194 4.126 4.320 -0.001 0.000 0.219 60 A C 2.497 180.118 177.584 0.061 0.000 1.182 60 A CA 1.831 53.909 52.037 0.068 0.000 0.633 60 A CB -0.919 18.127 19.000 0.076 0.000 0.819 60 A HN 0.210 nan 8.150 nan 0.000 0.448 61 V N -0.211 119.739 119.914 0.060 0.000 2.407 61 V HA -0.272 3.848 4.120 -0.001 0.000 0.248 61 V C 2.618 178.740 176.094 0.046 0.000 1.055 61 V CA 2.266 64.598 62.300 0.054 0.000 1.049 61 V CB -0.790 31.063 31.823 0.050 0.000 0.662 61 V HN 0.536 nan 8.190 nan 0.000 0.455 62 R N -0.742 119.784 120.500 0.044 0.000 2.115 62 R HA -0.138 4.201 4.340 -0.001 0.000 0.230 62 R C 2.451 178.775 176.300 0.039 0.000 1.111 62 R CA 1.069 57.192 56.100 0.039 0.000 0.976 62 R CB -0.187 30.137 30.300 0.041 0.000 0.870 62 R HN 0.509 nan 8.270 nan 0.000 0.445 63 Q N 0.025 119.850 119.800 0.042 0.000 1.969 63 Q HA -0.062 4.277 4.340 -0.001 0.000 0.198 63 Q C 2.328 178.349 176.000 0.035 0.000 0.978 63 Q CA 1.318 57.142 55.803 0.036 0.000 0.830 63 Q CB -0.532 28.227 28.738 0.036 0.000 0.896 63 Q HN 0.159 nan 8.270 nan 0.000 0.431 64 V N 0.773 120.711 119.914 0.041 0.000 2.358 64 V HA -0.196 3.923 4.120 -0.001 0.000 0.246 64 V C 0.693 176.812 176.094 0.041 0.000 1.047 64 V CA 1.233 63.559 62.300 0.042 0.000 1.035 64 V CB -0.597 31.257 31.823 0.052 0.000 0.658 64 V HN 0.541 nan 8.190 nan 0.000 0.452 65 Q N -0.337 119.488 119.800 0.043 0.000 2.475 65 Q HA -0.170 4.169 4.340 -0.001 0.000 0.280 65 Q C 0.262 176.288 176.000 0.043 0.000 1.234 65 Q CA 0.460 56.287 55.803 0.040 0.000 0.873 65 Q CB -1.579 27.178 28.738 0.033 0.000 1.256 65 Q HN 0.833 nan 8.270 nan 0.000 0.475 66 G N -1.275 107.557 108.800 0.053 0.000 2.488 66 G HA2 0.524 4.483 3.960 -0.001 0.000 0.301 66 G HA3 0.524 4.483 3.960 -0.001 0.000 0.301 66 G C -3.229 171.717 174.900 0.076 0.000 1.339 66 G CA -1.098 44.037 45.100 0.059 0.000 0.803 66 G HN -0.128 nan 8.290 nan 0.000 0.482 67 P HA 0.410 nan 4.420 nan 0.000 0.265 67 P C -0.536 176.839 177.300 0.125 0.000 1.193 67 P CA -0.034 63.136 63.100 0.116 0.000 0.765 67 P CB 1.232 33.007 31.700 0.126 0.000 0.823 68 V N 3.663 123.664 119.914 0.145 0.000 3.012 68 V HA 0.490 4.609 4.120 -0.001 0.000 0.307 68 V C -0.807 175.408 176.094 0.203 0.000 1.166 68 V CA -0.703 61.691 62.300 0.157 0.000 0.974 68 V CB 2.367 34.265 31.823 0.124 0.000 1.040 68 V HN 0.273 nan 8.190 nan 0.000 0.428 69 L N 4.476 125.850 121.223 0.252 0.000 2.406 69 L HA 0.895 5.235 4.340 -0.001 0.000 0.272 69 L C -0.635 176.467 176.870 0.386 0.000 0.980 69 L CA -0.287 54.754 54.840 0.336 0.000 0.831 69 L CB 1.873 44.141 42.059 0.349 0.000 1.253 69 L HN 0.697 nan 8.230 nan 0.000 0.406 70 V N 1.968 122.069 119.914 0.313 0.000 2.864 70 V HA 0.922 5.041 4.120 -0.001 0.000 0.314 70 V C -0.902 175.268 176.094 0.128 0.000 1.073 70 V CA -0.483 61.940 62.300 0.205 0.000 0.956 70 V CB 1.870 33.758 31.823 0.108 0.000 1.023 70 V HN 0.934 nan 8.190 nan 0.000 0.435 71 E N 0.980 121.162 120.200 -0.030 0.000 2.317 71 E HA 0.766 5.116 4.350 -0.001 0.000 0.270 71 E C -1.858 174.622 176.600 -0.201 0.000 0.885 71 E CA -0.823 55.357 56.400 -0.366 0.000 0.760 71 E CB 2.723 31.926 29.700 -0.828 0.000 1.227 71 E HN 0.775 nan 8.360 nan 0.000 0.434 72 D N 0.885 121.171 120.400 -0.191 0.000 2.934 72 D HA 0.375 5.014 4.640 -0.001 0.000 0.230 72 D C -1.407 174.864 176.300 -0.049 0.000 1.204 72 D CA -0.409 53.543 54.000 -0.080 0.000 0.873 72 D CB 2.375 43.156 40.800 -0.032 0.000 1.645 72 D HN 0.370 nan 8.370 nan 0.000 0.502 73 T N 0.917 115.474 114.554 0.004 0.000 2.885 73 T HA 0.655 5.005 4.350 -0.001 0.000 0.285 73 T C -0.817 173.877 174.700 -0.009 0.000 1.019 73 T CA -0.401 61.743 62.100 0.073 0.000 1.010 73 T CB 0.944 69.939 68.868 0.212 0.000 1.022 73 T HN 0.434 nan 8.240 nan 0.000 0.466 74 C N 2.414 121.668 119.300 -0.076 0.000 2.712 74 C HA 0.780 5.240 4.460 -0.001 0.000 0.308 74 C C -0.926 173.795 174.990 -0.448 0.000 1.201 74 C CA -0.884 57.988 59.018 -0.243 0.000 1.554 74 C CB 1.310 28.906 27.740 -0.239 0.000 2.117 74 C HN 0.827 nan 8.230 nan 0.000 0.480 75 L N 2.488 123.326 121.223 -0.641 0.000 2.372 75 L HA 0.676 5.016 4.340 -0.001 0.000 0.274 75 L C -1.024 175.417 176.870 -0.715 0.000 0.988 75 L CA 0.082 54.395 54.840 -0.878 0.000 0.833 75 L CB 0.663 41.947 42.059 -1.291 0.000 1.236 75 L HN 0.848 nan 8.230 nan 0.000 0.410 76 C N 5.686 124.558 119.300 -0.714 0.000 2.301 76 C HA 0.584 5.044 4.460 -0.001 0.000 0.323 76 C C -0.561 174.215 174.990 -0.357 0.000 1.265 76 C CA -0.885 57.711 59.018 -0.703 0.000 1.503 76 C CB 0.180 27.142 27.740 -1.296 0.000 2.195 76 C HN 0.517 nan 8.230 nan 0.000 0.477 77 F N 2.762 122.464 119.950 -0.414 0.000 2.411 77 F HA 0.271 4.797 4.527 -0.001 0.000 0.355 77 F C 1.276 176.946 175.800 -0.217 0.000 1.117 77 F CA -0.935 56.897 58.000 -0.281 0.000 1.139 77 F CB 0.223 39.054 39.000 -0.282 0.000 1.120 77 F HN 0.639 nan 8.300 nan 0.000 0.493 78 N N 1.886 120.612 118.700 0.043 0.000 2.244 78 N HA -0.117 4.623 4.740 -0.001 0.000 0.183 78 N C 1.834 177.326 175.510 -0.029 0.000 1.016 78 N CA 0.976 54.045 53.050 0.033 0.000 0.866 78 N CB 0.112 38.643 38.487 0.074 0.000 0.980 78 N HN 0.663 nan 8.380 nan 0.000 0.430 79 A N 0.743 123.507 122.820 -0.093 0.000 2.067 79 A HA -0.003 4.317 4.320 -0.001 0.000 0.219 79 A C 1.560 178.932 177.584 -0.353 0.000 1.158 79 A CA 0.837 52.751 52.037 -0.205 0.000 0.661 79 A CB -0.271 18.549 19.000 -0.300 0.000 0.801 79 A HN 0.221 nan 8.150 nan 0.000 0.452 80 L N -0.945 120.099 121.223 -0.298 0.000 2.791 80 L HA 0.278 4.618 4.340 -0.001 0.000 0.239 80 L C 1.393 178.169 176.870 -0.156 0.000 1.203 80 L CA 0.265 54.939 54.840 -0.277 0.000 1.002 80 L CB -0.456 41.427 42.059 -0.293 0.000 1.295 80 L HN 0.483 nan 8.230 nan 0.000 0.504 81 G N 0.566 109.308 108.800 -0.097 0.000 2.203 81 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.263 81 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.263 81 G C 0.961 175.827 174.900 -0.056 0.000 1.012 81 G CA 0.462 45.533 45.100 -0.049 0.000 0.749 81 G HN 0.736 nan 8.290 nan 0.000 0.512 82 G N -2.073 106.668 108.800 -0.098 0.000 2.195 82 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.224 82 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.224 82 G C 0.493 175.212 174.900 -0.302 0.000 0.990 82 G CA 0.328 45.326 45.100 -0.170 0.000 0.639 82 G HN 1.207 nan 8.290 nan 0.000 0.514 83 L N 0.607 121.647 121.223 -0.305 0.000 2.466 83 L HA 0.347 4.686 4.340 -0.001 0.000 0.257 83 L C -0.760 175.653 176.870 -0.762 0.000 1.189 83 L CA -1.799 52.783 54.840 -0.430 0.000 0.813 83 L CB 0.759 42.631 42.059 -0.312 0.000 1.118 83 L HN -0.146 nan 8.230 nan 0.000 0.471 84 P HA -0.074 nan 4.420 nan 0.000 0.225 84 P C 0.927 177.911 177.300 -0.527 0.000 1.148 84 P CA 1.168 63.787 63.100 -0.802 0.000 0.779 84 P CB 0.142 31.201 31.700 -1.069 0.000 0.780 85 G N 0.453 108.907 108.800 -0.578 0.000 2.629 85 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.313 85 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.313 85 G C -1.443 173.170 174.900 -0.479 0.000 1.217 85 G CA 0.778 45.579 45.100 -0.499 0.000 0.994 85 G HN 0.142 nan 8.290 nan 0.000 0.549 86 P HA 0.047 nan 4.420 nan 0.000 0.230 86 P C 0.678 177.753 177.300 -0.374 0.000 1.158 86 P CA 1.464 64.262 63.100 -0.503 0.000 0.769 86 P CB -0.129 31.237 31.700 -0.557 0.000 0.807 87 Y N -1.404 118.939 120.300 0.072 0.000 2.493 87 Y HA 0.181 4.730 4.550 -0.001 0.000 0.275 87 Y C 2.011 178.076 175.900 0.274 0.000 1.183 87 Y CA -1.213 57.073 58.100 0.311 0.000 1.258 87 Y CB -1.214 37.499 38.460 0.421 0.000 1.108 87 Y HN -0.139 nan 8.280 nan 0.000 0.521 88 I N 1.161 121.759 120.570 0.047 0.000 2.264 88 I HA -0.284 3.885 4.170 -0.001 0.000 0.248 88 I C 2.475 178.633 176.117 0.068 0.000 1.111 88 I CA 1.585 62.873 61.300 -0.021 0.000 1.382 88 I CB -0.270 37.571 38.000 -0.266 0.000 1.060 88 I HN 0.180 nan 8.210 nan 0.000 0.418 89 K N -0.082 120.265 120.400 -0.088 0.000 2.044 89 K HA -0.252 4.067 4.320 -0.001 0.000 0.210 89 K C 2.131 178.599 176.600 -0.219 0.000 1.049 89 K CA 2.410 58.543 56.287 -0.256 0.000 0.927 89 K CB -0.624 31.496 32.500 -0.633 0.000 0.713 89 K HN 0.502 nan 8.250 nan 0.000 0.443 90 W N -0.079 121.306 121.300 0.141 0.000 2.381 90 W HA -0.036 4.623 4.660 -0.001 0.000 0.301 90 W C 2.041 178.540 176.519 -0.034 0.000 1.205 90 W CA 0.289 57.649 57.345 0.025 0.000 1.285 90 W CB -0.605 28.826 29.460 -0.047 0.000 1.133 90 W HN -0.016 nan 8.180 nan 0.000 0.521 91 F N -0.111 119.969 119.950 0.217 0.000 2.146 91 F HA -0.181 4.346 4.527 -0.001 0.000 0.298 91 F C 2.343 178.202 175.800 0.099 0.000 1.096 91 F CA 1.146 59.218 58.000 0.121 0.000 1.275 91 F CB -1.116 37.908 39.000 0.040 0.000 1.008 91 F HN -0.184 nan 8.300 nan 0.000 0.480 92 L N 0.334 121.711 121.223 0.256 0.000 2.046 92 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 92 L C 2.363 179.319 176.870 0.144 0.000 1.077 92 L CA 1.829 56.793 54.840 0.206 0.000 0.747 92 L CB -0.819 41.377 42.059 0.228 0.000 0.896 92 L HN 0.134 nan 8.230 nan 0.000 0.432 93 E N -0.118 120.146 120.200 0.106 0.000 2.077 93 E HA -0.226 4.123 4.350 -0.001 0.000 0.193 93 E C 1.895 178.541 176.600 0.077 0.000 0.989 93 E CA 1.270 57.716 56.400 0.078 0.000 0.800 93 E CB 0.075 29.818 29.700 0.072 0.000 0.746 93 E HN 0.507 nan 8.360 nan 0.000 0.452 94 K N -0.062 120.380 120.400 0.071 0.000 2.167 94 K HA 0.012 4.332 4.320 -0.001 0.000 0.203 94 K C 2.266 178.903 176.600 0.061 0.000 1.052 94 K CA 0.501 56.812 56.287 0.040 0.000 0.956 94 K CB 0.108 32.592 32.500 -0.026 0.000 0.735 94 K HN 0.238 nan 8.250 nan 0.000 0.451 95 L N 0.265 121.550 121.223 0.103 0.000 2.537 95 L HA 0.056 4.395 4.340 -0.001 0.000 0.224 95 L C -0.408 176.542 176.870 0.133 0.000 1.065 95 L CA -0.067 54.850 54.840 0.128 0.000 0.860 95 L CB 0.278 42.451 42.059 0.190 0.000 1.086 95 L HN -0.007 nan 8.230 nan 0.000 0.482 96 K N -2.090 118.393 120.400 0.138 0.000 2.778 96 K HA -0.177 4.142 4.320 -0.001 0.000 0.687 96 K C -2.257 174.445 176.600 0.170 0.000 2.569 96 K CA 0.095 56.462 56.287 0.133 0.000 1.843 96 K CB -1.875 30.684 32.500 0.099 0.000 2.761 96 K HN -0.217 nan 8.250 nan 0.000 0.161 97 P HA -0.185 nan 4.420 nan 0.000 0.216 97 P C 0.982 178.395 177.300 0.189 0.000 1.153 97 P CA 1.927 65.142 63.100 0.193 0.000 0.858 97 P CB 0.178 31.974 31.700 0.160 0.000 0.789 98 E N -0.776 119.516 120.200 0.154 0.000 2.049 98 E HA -0.153 4.196 4.350 -0.001 0.000 0.198 98 E C 2.271 178.982 176.600 0.184 0.000 1.007 98 E CA 1.877 58.371 56.400 0.157 0.000 0.809 98 E CB -1.554 28.215 29.700 0.115 0.000 0.749 98 E HN 0.249 nan 8.360 nan 0.000 0.450 99 G N -0.086 108.813 108.800 0.166 0.000 2.448 99 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.218 99 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.218 99 G C 1.500 176.528 174.900 0.212 0.000 1.135 99 G CA 0.303 45.502 45.100 0.166 0.000 0.784 99 G HN 0.145 nan 8.290 nan 0.000 0.543 100 L N -0.406 120.970 121.223 0.255 0.000 2.046 100 L HA -0.116 4.224 4.340 -0.001 0.000 0.208 100 L C 2.627 179.684 176.870 0.313 0.000 1.077 100 L CA 1.431 56.471 54.840 0.332 0.000 0.747 100 L CB -0.504 41.778 42.059 0.371 0.000 0.896 100 L HN 0.356 nan 8.230 nan 0.000 0.432 101 H N -0.013 119.136 119.070 0.132 0.000 2.357 101 H HA -0.189 4.366 4.556 -0.001 0.000 0.301 101 H C 2.207 177.577 175.328 0.069 0.000 1.082 101 H CA 1.592 57.666 56.048 0.043 0.000 1.342 101 H CB 0.290 30.072 29.762 0.033 0.000 1.389 101 H HN 0.384 nan 8.280 nan 0.000 0.511 102 Q N 0.327 120.115 119.800 -0.020 0.000 2.226 102 Q HA -0.119 4.221 4.340 -0.001 0.000 0.204 102 Q C 2.317 178.325 176.000 0.014 0.000 0.975 102 Q CA 0.764 56.529 55.803 -0.062 0.000 0.866 102 Q CB 0.056 28.820 28.738 0.045 0.000 0.915 102 Q HN 0.366 nan 8.270 nan 0.000 0.440 103 L N 0.220 121.509 121.223 0.109 0.000 2.265 103 L HA -0.114 4.226 4.340 -0.001 0.000 0.215 103 L C 1.487 178.478 176.870 0.203 0.000 1.117 103 L CA 1.408 56.358 54.840 0.182 0.000 0.782 103 L CB -0.003 42.211 42.059 0.259 0.000 0.914 103 L HN 0.267 nan 8.230 nan 0.000 0.441 104 L N -1.381 119.908 121.223 0.110 0.000 2.592 104 L HA 0.152 4.491 4.340 -0.001 0.000 0.227 104 L C 2.311 179.272 176.870 0.153 0.000 1.127 104 L CA 0.397 55.330 54.840 0.155 0.000 0.884 104 L CB -0.490 41.545 42.059 -0.039 0.000 1.065 104 L HN 0.236 nan 8.230 nan 0.000 0.457 105 A N 0.506 123.350 122.820 0.040 0.000 1.978 105 A HA -0.152 4.167 4.320 -0.001 0.000 0.220 105 A C 2.191 179.765 177.584 -0.017 0.000 1.170 105 A CA 1.751 53.774 52.037 -0.023 0.000 0.636 105 A CB -0.814 18.163 19.000 -0.038 0.000 0.810 105 A HN 0.431 nan 8.150 nan 0.000 0.448 106 G N -2.075 106.702 108.800 -0.038 0.000 2.920 106 G HA2 0.340 4.300 3.960 -0.001 0.000 0.208 106 G HA3 0.340 4.300 3.960 -0.001 0.000 0.208 106 G C 0.016 174.599 174.900 -0.528 0.000 1.159 106 G CA -0.117 44.797 45.100 -0.310 0.000 0.784 106 G HN 0.312 nan 8.290 nan 0.000 0.535 107 F N -0.699 119.240 119.950 -0.017 0.000 2.529 107 F HA 0.439 4.965 4.527 -0.001 0.000 0.320 107 F C 0.742 176.531 175.800 -0.019 0.000 1.118 107 F CA -1.066 56.927 58.000 -0.011 0.000 0.915 107 F CB 2.268 41.267 39.000 -0.003 0.000 1.161 107 F HN -0.111 nan 8.300 nan 0.000 0.445 108 E N -0.295 119.985 120.200 0.133 0.000 2.152 108 E HA -0.119 4.230 4.350 -0.001 0.000 0.192 108 E C 0.137 176.782 176.600 0.075 0.000 0.983 108 E CA 0.767 57.213 56.400 0.076 0.000 0.818 108 E CB -0.107 29.621 29.700 0.046 0.000 0.758 108 E HN 0.365 nan 8.360 nan 0.000 0.467 109 D N 0.629 121.086 120.400 0.096 0.000 2.352 109 D HA 0.020 4.659 4.640 -0.001 0.000 0.245 109 D C 0.085 176.393 176.300 0.013 0.000 1.224 109 D CA -0.042 53.988 54.000 0.050 0.000 0.879 109 D CB 0.481 41.312 40.800 0.052 0.000 1.057 109 D HN -0.230 nan 8.370 nan 0.000 0.491 110 K N 1.711 122.103 120.400 -0.013 0.000 2.387 110 K HA 0.074 4.394 4.320 -0.001 0.000 0.198 110 K C 0.589 177.129 176.600 -0.101 0.000 1.022 110 K CA -0.147 56.100 56.287 -0.067 0.000 1.128 110 K CB -0.242 32.238 32.500 -0.034 0.000 0.853 110 K HN 0.445 nan 8.250 nan 0.000 0.523 111 S N 0.475 116.145 115.700 -0.050 0.000 2.593 111 S HA 0.648 5.117 4.470 -0.001 0.000 0.269 111 S C 0.184 174.783 174.600 -0.002 0.000 1.334 111 S CA -0.497 57.693 58.200 -0.018 0.000 1.015 111 S CB 1.624 64.837 63.200 0.021 0.000 0.912 111 S HN 0.235 nan 8.310 nan 0.000 0.541 112 A N 0.886 123.757 122.820 0.085 0.000 2.581 112 A HA 0.757 5.076 4.320 -0.001 0.000 0.290 112 A C -1.577 176.183 177.584 0.293 0.000 1.119 112 A CA -1.023 51.090 52.037 0.127 0.000 0.670 112 A CB 0.747 19.798 19.000 0.085 0.000 1.280 112 A HN 1.677 nan 8.150 nan 0.000 0.425 113 Y N -2.049 118.289 120.300 0.065 0.000 2.534 113 Y HA 0.843 5.392 4.550 -0.001 0.000 0.345 113 Y C -0.188 175.546 175.900 -0.277 0.000 1.031 113 Y CA -0.888 57.218 58.100 0.010 0.000 1.022 113 Y CB 1.291 39.765 38.460 0.024 0.000 1.292 113 Y HN 1.215 nan 8.280 nan 0.000 0.459 114 A N 3.160 125.801 122.820 -0.298 0.000 2.306 114 A HA 0.734 5.053 4.320 -0.001 0.000 0.314 114 A C -1.597 175.909 177.584 -0.131 0.000 1.164 114 A CA -0.639 51.050 52.037 -0.580 0.000 0.822 114 A CB 1.150 19.562 19.000 -0.980 0.000 1.130 114 A HN 0.926 nan 8.150 nan 0.000 0.496 115 L N 2.738 123.906 121.223 -0.091 0.000 2.409 115 L HA 0.645 4.984 4.340 -0.001 0.000 0.272 115 L C -0.854 176.145 176.870 0.215 0.000 0.980 115 L CA -0.295 54.637 54.840 0.154 0.000 0.826 115 L CB 1.427 43.584 42.059 0.164 0.000 1.268 115 L HN 0.853 nan 8.230 nan 0.000 0.407 116 C N 3.385 122.878 119.300 0.321 0.000 2.417 116 C HA 0.906 5.365 4.460 -0.001 0.000 0.324 116 C C -0.225 174.867 174.990 0.170 0.000 1.240 116 C CA 0.033 59.200 59.018 0.248 0.000 1.632 116 C CB 1.016 28.934 27.740 0.297 0.000 2.241 116 C HN 0.957 nan 8.230 nan 0.000 0.499 117 T N 5.662 120.253 114.554 0.061 0.000 2.841 117 T HA 0.531 4.881 4.350 -0.001 0.000 0.285 117 T C -0.924 173.771 174.700 -0.009 0.000 0.991 117 T CA 0.032 62.186 62.100 0.091 0.000 0.966 117 T CB 0.713 69.612 68.868 0.052 0.000 0.962 117 T HN 0.509 nan 8.240 nan 0.000 0.438 118 F N 1.813 121.858 119.950 0.157 0.000 2.422 118 F HA 0.703 5.229 4.527 -0.001 0.000 0.333 118 F C 0.539 176.467 175.800 0.213 0.000 1.095 118 F CA -0.710 57.402 58.000 0.186 0.000 1.038 118 F CB 1.371 40.476 39.000 0.175 0.000 1.156 118 F HN 0.637 nan 8.300 nan 0.000 0.483 119 A N 3.666 126.689 122.820 0.338 0.000 2.371 119 A HA 0.790 5.110 4.320 -0.001 0.000 0.311 119 A C -1.982 175.765 177.584 0.272 0.000 1.068 119 A CA -0.619 51.553 52.037 0.225 0.000 0.744 119 A CB 1.464 20.529 19.000 0.108 0.000 1.239 119 A HN 0.698 nan 8.150 nan 0.000 0.435 120 L N 1.832 123.210 121.223 0.259 0.000 2.381 120 L HA 0.882 5.221 4.340 -0.001 0.000 0.268 120 L C -0.247 176.728 176.870 0.174 0.000 0.997 120 L CA 0.141 55.144 54.840 0.272 0.000 0.818 120 L CB 2.155 44.460 42.059 0.410 0.000 1.310 120 L HN 0.794 nan 8.230 nan 0.000 0.416 121 S N 0.663 116.463 115.700 0.166 0.000 2.556 121 S HA 0.487 4.956 4.470 -0.001 0.000 0.271 121 S C 0.573 175.254 174.600 0.135 0.000 1.135 121 S CA 0.139 58.414 58.200 0.126 0.000 0.858 121 S CB 1.521 64.776 63.200 0.092 0.000 1.114 121 S HN 0.868 nan 8.310 nan 0.000 0.468 122 T N 0.428 115.052 114.554 0.116 0.000 3.113 122 T HA 0.333 4.682 4.350 -0.001 0.000 0.256 122 T C 1.547 176.299 174.700 0.086 0.000 1.131 122 T CA 0.886 63.052 62.100 0.110 0.000 1.074 122 T CB -0.375 68.548 68.868 0.092 0.000 0.944 122 T HN 1.907 nan 8.240 nan 0.000 0.516 123 G N 0.813 109.659 108.800 0.077 0.000 2.179 123 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.260 123 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.260 123 G C -0.105 174.825 174.900 0.049 0.000 0.977 123 G CA 0.092 45.230 45.100 0.062 0.000 0.641 123 G HN 0.780 nan 8.290 nan 0.000 0.533 124 D N -1.828 118.602 120.400 0.049 0.000 10.523 124 D HA -0.082 4.558 4.640 -0.001 0.000 0.327 124 D C -0.599 175.723 176.300 0.036 0.000 3.161 124 D CA 0.297 54.320 54.000 0.040 0.000 2.723 124 D CB -1.031 39.789 40.800 0.033 0.000 1.275 124 D HN 0.188 nan 8.370 nan 0.000 0.957 125 P HA -0.153 nan 4.420 nan 0.000 0.202 125 P C 0.604 177.917 177.300 0.022 0.000 1.149 125 P CA 3.357 66.471 63.100 0.024 0.000 0.931 125 P CB -0.084 31.629 31.700 0.021 0.000 0.762 126 S N -4.157 111.555 115.700 0.020 0.000 2.314 126 S HA -0.122 4.348 4.470 -0.001 0.000 0.258 126 S C 0.064 174.674 174.600 0.017 0.000 1.410 126 S CA 0.502 58.711 58.200 0.016 0.000 1.108 126 S CB -2.549 60.660 63.200 0.014 0.000 1.401 126 S HN 0.525 nan 8.310 nan 0.000 0.688 127 Q N 3.691 123.505 119.800 0.023 0.000 2.331 127 Q HA 0.647 4.986 4.340 -0.001 0.000 0.257 127 Q C -2.438 173.575 176.000 0.022 0.000 0.957 127 Q CA -1.811 54.010 55.803 0.029 0.000 0.923 127 Q CB 1.280 30.044 28.738 0.043 0.000 1.212 127 Q HN 0.469 nan 8.270 nan 0.000 0.443 128 P HA 0.047 nan 4.420 nan 0.000 0.274 128 P C -0.630 176.669 177.300 -0.002 0.000 1.231 128 P CA -0.349 62.751 63.100 -0.001 0.000 0.790 128 P CB 0.791 32.484 31.700 -0.011 0.000 0.951 129 V N 3.886 123.792 119.914 -0.013 0.000 2.763 129 V HA 0.046 4.166 4.120 -0.001 0.000 0.306 129 V C 1.243 177.289 176.094 -0.079 0.000 1.059 129 V CA 0.359 62.648 62.300 -0.020 0.000 1.138 129 V CB -0.392 31.420 31.823 -0.018 0.000 0.940 129 V HN 0.477 nan 8.190 nan 0.000 0.489 130 R N 4.580 125.005 120.500 -0.124 0.000 2.494 130 R HA 0.615 4.954 4.340 -0.001 0.000 0.305 130 R C -1.085 174.901 176.300 -0.524 0.000 0.959 130 R CA -0.662 55.227 56.100 -0.351 0.000 0.864 130 R CB 1.833 31.858 30.300 -0.460 0.000 1.159 130 R HN 0.561 nan 8.270 nan 0.000 0.446 131 L N 3.252 124.087 121.223 -0.646 0.000 2.331 131 L HA 0.597 4.937 4.340 -0.001 0.000 0.275 131 L C -0.806 175.556 176.870 -0.847 0.000 1.022 131 L CA -0.750 53.794 54.840 -0.494 0.000 0.812 131 L CB 1.008 42.938 42.059 -0.216 0.000 1.257 131 L HN 0.403 nan 8.230 nan 0.000 0.435 132 F N 1.920 121.900 119.950 0.049 0.000 2.539 132 F HA 0.541 5.068 4.527 -0.001 0.000 0.328 132 F C -0.006 175.873 175.800 0.132 0.000 1.148 132 F CA -0.736 57.304 58.000 0.067 0.000 0.940 132 F CB 1.482 40.516 39.000 0.056 0.000 1.194 132 F HN 0.401 nan 8.300 nan 0.000 0.438 133 R N 1.425 122.066 120.500 0.234 0.000 2.854 133 R HA 0.981 5.320 4.340 -0.001 0.000 0.271 133 R C -1.059 175.358 176.300 0.196 0.000 0.994 133 R CA -1.256 54.963 56.100 0.198 0.000 0.945 133 R CB 2.301 32.671 30.300 0.116 0.000 1.194 133 R HN 0.767 nan 8.270 nan 0.000 0.476 134 G N 1.609 110.537 108.800 0.214 0.000 2.701 134 G HA2 0.581 4.540 3.960 -0.001 0.000 0.300 134 G HA3 0.581 4.540 3.960 -0.001 0.000 0.300 134 G C -1.321 173.730 174.900 0.253 0.000 1.410 134 G CA -0.904 44.329 45.100 0.221 0.000 1.014 134 G HN 0.455 nan 8.290 nan 0.000 0.509 135 R N 0.338 120.971 120.500 0.222 0.000 2.673 135 R HA 0.713 5.052 4.340 -0.001 0.000 0.281 135 R C -1.196 175.258 176.300 0.258 0.000 0.991 135 R CA -0.746 55.491 56.100 0.229 0.000 0.896 135 R CB 2.718 33.067 30.300 0.081 0.000 1.201 135 R HN 0.495 nan 8.270 nan 0.000 0.457 136 T N 1.235 115.978 114.554 0.315 0.000 2.840 136 T HA 0.221 4.570 4.350 -0.001 0.000 0.287 136 T C -0.309 174.638 174.700 0.412 0.000 0.991 136 T CA -0.771 61.547 62.100 0.363 0.000 0.964 136 T CB 1.491 70.670 68.868 0.517 0.000 0.954 136 T HN 0.647 nan 8.240 nan 0.000 0.438 137 S N 2.198 118.089 115.700 0.318 0.000 2.565 137 S HA 0.849 5.319 4.470 -0.001 0.000 0.276 137 S C 0.554 175.292 174.600 0.231 0.000 1.326 137 S CA -0.299 58.073 58.200 0.286 0.000 1.045 137 S CB 1.382 64.672 63.200 0.151 0.000 0.918 137 S HN 1.127 nan 8.310 nan 0.000 0.505 138 G N 1.665 110.553 108.800 0.146 0.000 2.510 138 G HA2 0.574 4.534 3.960 -0.001 0.000 0.277 138 G HA3 0.574 4.534 3.960 -0.001 0.000 0.277 138 G C -1.614 173.163 174.900 -0.205 0.000 1.223 138 G CA -1.015 43.924 45.100 -0.268 0.000 0.887 138 G HN 0.742 nan 8.290 nan 0.000 0.485 139 R N -0.693 119.572 120.500 -0.391 0.000 2.771 139 R HA 0.516 4.855 4.340 -0.001 0.000 0.274 139 R C -1.102 175.065 176.300 -0.222 0.000 0.987 139 R CA -0.903 55.069 56.100 -0.213 0.000 0.908 139 R CB 2.088 32.290 30.300 -0.164 0.000 1.213 139 R HN 0.328 nan 8.270 nan 0.000 0.468 140 I N 3.744 124.210 120.570 -0.172 0.000 2.342 140 I HA 0.263 4.433 4.170 -0.001 0.000 0.291 140 I C 0.380 176.451 176.117 -0.076 0.000 1.010 140 I CA -0.312 60.898 61.300 -0.151 0.000 1.308 140 I CB 1.065 38.825 38.000 -0.399 0.000 1.400 140 I HN 0.374 nan 8.210 nan 0.000 0.488 141 V N 3.072 122.893 119.914 -0.155 0.000 3.102 141 V HA 0.899 5.019 4.120 -0.001 0.000 0.312 141 V C 0.161 175.832 176.094 -0.705 0.000 1.135 141 V CA -1.191 60.886 62.300 -0.372 0.000 1.022 141 V CB 1.536 33.228 31.823 -0.217 0.000 1.056 141 V HN 0.808 nan 8.190 nan 0.000 0.436 142 A N 3.463 125.689 122.820 -0.990 0.000 2.540 142 A HA 0.547 4.867 4.320 -0.001 0.000 0.239 142 A C -2.021 175.444 177.584 -0.199 0.000 1.061 142 A CA -0.715 50.985 52.037 -0.562 0.000 0.758 142 A CB -0.746 18.098 19.000 -0.261 0.000 0.991 142 A HN 0.846 nan 8.150 nan 0.000 0.502 143 P HA 0.216 nan 4.420 nan 0.000 0.268 143 P C -0.666 176.633 177.300 -0.001 0.000 1.205 143 P CA 0.328 63.428 63.100 -0.000 0.000 0.771 143 P CB 0.532 32.262 31.700 0.050 0.000 0.858 144 R N 1.288 121.799 120.500 0.019 0.000 2.673 144 R HA 0.701 5.041 4.340 -0.001 0.000 0.281 144 R C 0.011 176.340 176.300 0.049 0.000 0.991 144 R CA -0.538 55.575 56.100 0.023 0.000 0.896 144 R CB 2.284 32.590 30.300 0.011 0.000 1.201 144 R HN 0.834 nan 8.270 nan 0.000 0.457 145 G N 0.701 109.525 108.800 0.040 0.000 2.655 145 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.680 145 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.680 145 G C -0.676 174.232 174.900 0.014 0.000 1.302 145 G CA -0.575 44.559 45.100 0.055 0.000 0.872 145 G HN 0.827 nan 8.290 nan 0.000 0.540 146 C N 0.737 120.025 119.300 -0.021 0.000 2.648 146 C HA 0.483 4.942 4.460 -0.001 0.000 0.415 146 C C 1.924 176.765 174.990 -0.248 0.000 1.366 146 C CA 0.197 59.091 59.018 -0.206 0.000 1.756 146 C CB 0.036 27.520 27.740 -0.427 0.000 2.549 146 C HN 0.642 nan 8.230 nan 0.000 0.597 147 Q N 2.526 122.217 119.800 -0.183 0.000 2.482 147 Q HA -0.037 4.302 4.340 -0.001 0.000 0.209 147 Q C 1.153 177.064 176.000 -0.148 0.000 0.961 147 Q CA 0.895 56.638 55.803 -0.100 0.000 0.945 147 Q CB 0.013 28.723 28.738 -0.047 0.000 1.012 147 Q HN 0.795 nan 8.270 nan 0.000 0.515 148 D N -0.323 119.871 120.400 -0.344 0.000 2.347 148 D HA -0.049 4.590 4.640 -0.001 0.000 0.215 148 D C 0.022 176.268 176.300 -0.089 0.000 0.976 148 D CA 0.402 54.242 54.000 -0.268 0.000 0.884 148 D CB 0.113 40.695 40.800 -0.364 0.000 0.915 148 D HN 0.159 nan 8.370 nan 0.000 0.526 149 F N 1.280 121.210 119.950 -0.034 0.000 2.871 149 F HA 0.341 4.867 4.527 -0.001 0.000 0.317 149 F C 1.819 177.547 175.800 -0.120 0.000 1.193 149 F CA -0.827 57.127 58.000 -0.077 0.000 1.311 149 F CB -0.348 38.611 39.000 -0.070 0.000 1.380 149 F HN -0.103 nan 8.300 nan 0.000 0.557 150 G N 1.491 110.325 108.800 0.056 0.000 2.611 150 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.301 150 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.301 150 G C 1.086 176.019 174.900 0.055 0.000 1.233 150 G CA 0.344 45.429 45.100 -0.024 0.000 0.993 150 G HN 0.566 nan 8.290 nan 0.000 0.553 151 W N 0.402 121.780 121.300 0.129 0.000 3.256 151 W HA 0.308 4.967 4.660 -0.001 0.000 0.269 151 W C 1.237 177.869 176.519 0.188 0.000 1.310 151 W CA 0.762 58.191 57.345 0.139 0.000 1.673 151 W CB -0.430 29.094 29.460 0.107 0.000 1.115 151 W HN 0.332 nan 8.180 nan 0.000 0.686 152 D N 2.427 122.852 120.400 0.041 0.000 2.158 152 D HA -0.168 4.472 4.640 -0.001 0.000 0.197 152 D C -0.775 175.709 176.300 0.306 0.000 0.995 152 D CA 1.836 55.959 54.000 0.206 0.000 0.846 152 D CB -1.572 39.281 40.800 0.088 0.000 0.941 152 D HN 0.129 nan 8.370 nan 0.000 0.456 153 P HA -0.035 nan 4.420 nan 0.000 0.226 153 P C 0.695 178.094 177.300 0.165 0.000 1.146 153 P CA 0.794 64.003 63.100 0.182 0.000 0.773 153 P CB 0.043 31.822 31.700 0.132 0.000 0.772 154 C N -3.519 115.926 119.300 0.240 0.000 2.912 154 C HA 0.297 4.756 4.460 -0.001 0.000 0.274 154 C C 0.766 175.866 174.990 0.182 0.000 1.248 154 C CA -0.340 58.790 59.018 0.185 0.000 1.694 154 C CB -1.248 26.638 27.740 0.244 0.000 2.024 154 C HN 0.101 nan 8.230 nan 0.000 0.605 155 F N 2.530 122.537 119.950 0.095 0.000 2.388 155 F HA 0.445 4.972 4.527 -0.001 0.000 0.358 155 F C 0.015 175.745 175.800 -0.116 0.000 1.122 155 F CA -0.548 57.443 58.000 -0.015 0.000 1.056 155 F CB 0.362 39.394 39.000 0.053 0.000 1.155 155 F HN 0.110 nan 8.300 nan 0.000 0.461 156 Q N 9.071 128.439 119.800 -0.720 0.000 2.372 156 Q HA 0.409 4.748 4.340 -0.001 0.000 0.259 156 Q C -2.659 172.833 176.000 -0.846 0.000 0.993 156 Q CA -2.465 53.005 55.803 -0.555 0.000 0.854 156 Q CB 1.533 30.102 28.738 -0.280 0.000 1.231 156 Q HN 0.320 nan 8.270 nan 0.000 0.462 157 P HA 0.060 nan 4.420 nan 0.000 0.275 157 P C -0.882 176.391 177.300 -0.045 0.000 1.227 157 P CA -0.268 62.615 63.100 -0.362 0.000 0.781 157 P CB 0.783 32.504 31.700 0.036 0.000 0.906 158 D N 1.578 121.964 120.400 -0.023 0.000 2.525 158 D HA 0.204 4.843 4.640 -0.001 0.000 0.235 158 D C 1.676 178.047 176.300 0.117 0.000 1.137 158 D CA 1.778 55.799 54.000 0.034 0.000 0.868 158 D CB -0.096 40.724 40.800 0.033 0.000 1.180 158 D HN 0.731 nan 8.370 nan 0.000 0.465 159 G N 0.785 109.583 108.800 -0.003 0.000 2.278 159 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.210 159 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.210 159 G C -0.228 174.393 174.900 -0.465 0.000 1.000 159 G CA -0.293 44.675 45.100 -0.221 0.000 0.635 159 G HN 0.442 nan 8.290 nan 0.000 0.495 160 Y N -0.079 120.205 120.300 -0.028 0.000 2.605 160 Y HA 0.691 5.240 4.550 -0.001 0.000 0.343 160 Y C 0.556 176.429 175.900 -0.044 0.000 1.036 160 Y CA -0.995 57.090 58.100 -0.024 0.000 1.065 160 Y CB 1.402 39.859 38.460 -0.005 0.000 1.288 160 Y HN -0.069 nan 8.280 nan 0.000 0.481 161 E N 0.545 120.829 120.200 0.141 0.000 2.624 161 E HA 0.166 4.515 4.350 -0.001 0.000 0.210 161 E C -0.884 175.751 176.600 0.058 0.000 0.997 161 E CA -0.045 56.390 56.400 0.059 0.000 0.999 161 E CB 0.834 30.552 29.700 0.029 0.000 1.040 161 E HN 0.693 nan 8.360 nan 0.000 0.469 162 Q N 0.544 120.399 119.800 0.092 0.000 2.387 162 Q HA 0.327 4.666 4.340 -0.001 0.000 0.273 162 Q C -0.079 175.937 176.000 0.026 0.000 1.089 162 Q CA -0.609 55.228 55.803 0.056 0.000 0.824 162 Q CB 2.015 30.793 28.738 0.066 0.000 1.367 162 Q HN 0.066 nan 8.270 nan 0.000 0.443 163 T N -1.711 112.862 114.554 0.031 0.000 2.828 163 T HA 0.111 4.461 4.350 -0.001 0.000 0.290 163 T C 0.779 175.573 174.700 0.155 0.000 1.019 163 T CA -0.319 61.811 62.100 0.051 0.000 1.031 163 T CB 0.330 69.245 68.868 0.080 0.000 1.001 163 T HN 0.431 nan 8.240 nan 0.000 0.531 164 Y N 1.098 121.453 120.300 0.092 0.000 2.193 164 Y HA -0.090 4.459 4.550 -0.001 0.000 0.285 164 Y C 2.943 178.860 175.900 0.028 0.000 1.166 164 Y CA 1.091 59.232 58.100 0.067 0.000 1.181 164 Y CB -1.464 37.095 38.460 0.164 0.000 0.976 164 Y HN 0.873 nan 8.280 nan 0.000 0.520 165 A N -0.254 122.720 122.820 0.257 0.000 1.930 165 A HA -0.176 4.144 4.320 -0.001 0.000 0.217 165 A C 2.176 179.883 177.584 0.206 0.000 1.175 165 A CA 1.631 53.827 52.037 0.265 0.000 0.627 165 A CB -0.542 18.636 19.000 0.296 0.000 0.815 165 A HN 0.507 nan 8.150 nan 0.000 0.443 166 E N -0.596 119.687 120.200 0.137 0.000 2.152 166 E HA -0.027 4.323 4.350 -0.001 0.000 0.192 166 E C 0.306 176.941 176.600 0.059 0.000 0.983 166 E CA 0.202 56.659 56.400 0.094 0.000 0.818 166 E CB -0.167 29.575 29.700 0.068 0.000 0.758 166 E HN 0.636 nan 8.360 nan 0.000 0.467 167 M N 2.367 121.986 119.600 0.031 0.000 2.248 167 M HA 0.099 4.578 4.480 -0.001 0.000 0.337 167 M C -2.071 174.200 176.300 -0.049 0.000 1.121 167 M CA -1.479 53.805 55.300 -0.027 0.000 1.155 167 M CB 0.030 32.570 32.600 -0.099 0.000 1.514 167 M HN -0.141 nan 8.290 nan 0.000 0.452 168 P HA 0.063 nan 4.420 nan 0.000 0.274 168 P C -0.334 176.896 177.300 -0.117 0.000 1.231 168 P CA -0.164 62.898 63.100 -0.062 0.000 0.790 168 P CB 0.875 32.554 31.700 -0.034 0.000 0.951 169 K N 1.797 122.118 120.400 -0.132 0.000 2.097 169 K HA -0.153 4.167 4.320 -0.001 0.000 0.206 169 K C 1.917 178.403 176.600 -0.189 0.000 1.049 169 K CA 1.646 57.824 56.287 -0.182 0.000 0.933 169 K CB -0.520 31.881 32.500 -0.164 0.000 0.717 169 K HN 0.517 nan 8.250 nan 0.000 0.442 170 A N 0.683 123.420 122.820 -0.138 0.000 1.969 170 A HA -0.164 4.156 4.320 -0.001 0.000 0.218 170 A C 1.883 179.369 177.584 -0.164 0.000 1.169 170 A CA 1.641 53.593 52.037 -0.143 0.000 0.635 170 A CB -0.329 18.623 19.000 -0.081 0.000 0.810 170 A HN 0.344 nan 8.150 nan 0.000 0.445 171 E N -0.001 120.117 120.200 -0.136 0.000 2.112 171 E HA -0.090 4.260 4.350 -0.001 0.000 0.190 171 E C 1.979 178.437 176.600 -0.237 0.000 0.979 171 E CA 1.270 57.593 56.400 -0.128 0.000 0.814 171 E CB -0.171 29.488 29.700 -0.068 0.000 0.762 171 E HN 0.589 nan 8.360 nan 0.000 0.460 172 K N 0.230 120.461 120.400 -0.281 0.000 2.103 172 K HA -0.170 4.149 4.320 -0.001 0.000 0.207 172 K C 1.500 177.852 176.600 -0.413 0.000 1.048 172 K CA 1.469 57.548 56.287 -0.347 0.000 0.930 172 K CB -0.059 32.195 32.500 -0.410 0.000 0.716 172 K HN 0.073 nan 8.250 nan 0.000 0.444 173 N N 0.941 119.320 118.700 -0.536 0.000 2.149 173 N HA -0.165 4.574 4.740 -0.001 0.000 0.188 173 N C 1.578 176.625 175.510 -0.771 0.000 1.019 173 N CA 1.395 53.816 53.050 -1.048 0.000 0.857 173 N CB -0.433 37.321 38.487 -1.222 0.000 0.997 173 N HN 0.296 nan 8.380 nan 0.000 0.426 174 A N 0.302 122.892 122.820 -0.383 0.000 2.067 174 A HA -0.035 4.285 4.320 -0.001 0.000 0.219 174 A C 1.838 179.398 177.584 -0.040 0.000 1.158 174 A CA 1.504 53.443 52.037 -0.163 0.000 0.661 174 A CB -0.198 18.782 19.000 -0.034 0.000 0.801 174 A HN 0.238 nan 8.150 nan 0.000 0.452 175 V N -3.340 116.560 119.914 -0.024 0.000 3.346 175 V HA 0.323 4.442 4.120 -0.001 0.000 0.309 175 V C 0.594 176.801 176.094 0.187 0.000 1.457 175 V CA 0.237 62.619 62.300 0.137 0.000 1.069 175 V CB -0.658 31.318 31.823 0.255 0.000 0.944 175 V HN 0.338 nan 8.190 nan 0.000 0.449 176 S N 1.821 117.536 115.700 0.026 0.000 2.549 176 S HA 0.136 4.606 4.470 -0.001 0.000 0.283 176 S C 1.519 176.228 174.600 0.182 0.000 1.320 176 S CA 0.410 58.648 58.200 0.063 0.000 1.058 176 S CB 0.341 63.463 63.200 -0.130 0.000 0.882 176 S HN 0.778 nan 8.310 nan 0.000 0.498 177 H N 5.034 124.268 119.070 0.273 0.000 2.423 177 H HA -0.039 4.516 4.556 -0.001 0.000 0.297 177 H C 2.077 177.554 175.328 0.249 0.000 1.075 177 H CA 1.458 57.662 56.048 0.260 0.000 1.342 177 H CB -0.397 29.528 29.762 0.271 0.000 1.395 177 H HN 0.708 nan 8.280 nan 0.000 0.530 178 R N 0.079 120.395 120.500 -0.307 0.000 2.073 178 R HA -0.074 4.265 4.340 -0.001 0.000 0.229 178 R C 2.011 178.357 176.300 0.077 0.000 1.120 178 R CA 0.909 56.986 56.100 -0.037 0.000 0.967 178 R CB -0.170 30.052 30.300 -0.129 0.000 0.862 178 R HN 0.128 nan 8.270 nan 0.000 0.436 179 F N 0.982 120.876 119.950 -0.094 0.000 2.126 179 F HA -0.140 4.386 4.527 -0.001 0.000 0.299 179 F C 2.494 178.281 175.800 -0.021 0.000 1.096 179 F CA 1.522 59.481 58.000 -0.068 0.000 1.255 179 F CB -0.296 38.664 39.000 -0.066 0.000 0.997 179 F HN -0.010 nan 8.300 nan 0.000 0.479 180 R N -0.271 120.357 120.500 0.213 0.000 2.092 180 R HA -0.077 4.263 4.340 -0.001 0.000 0.231 180 R C 2.450 178.833 176.300 0.138 0.000 1.119 180 R CA 1.108 57.308 56.100 0.167 0.000 0.970 180 R CB -0.764 29.649 30.300 0.189 0.000 0.864 180 R HN 0.268 nan 8.270 nan 0.000 0.440 181 A N 1.256 124.178 122.820 0.170 0.000 1.877 181 A HA -0.136 4.183 4.320 -0.001 0.000 0.216 181 A C 2.146 179.747 177.584 0.027 0.000 1.186 181 A CA 1.216 53.379 52.037 0.210 0.000 0.620 181 A CB -0.538 18.707 19.000 0.409 0.000 0.822 181 A HN 0.183 nan 8.150 nan 0.000 0.443 182 L N -1.124 120.011 121.223 -0.146 0.000 2.141 182 L HA -0.131 4.209 4.340 -0.001 0.000 0.209 182 L C 2.475 179.186 176.870 -0.266 0.000 1.094 182 L CA 0.729 55.315 54.840 -0.424 0.000 0.763 182 L CB -0.412 41.315 42.059 -0.553 0.000 0.908 182 L HN 0.431 nan 8.230 nan 0.000 0.437 183 L N -0.264 120.895 121.223 -0.106 0.000 2.046 183 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 183 L C 2.560 179.429 176.870 -0.001 0.000 1.077 183 L CA 1.717 56.534 54.840 -0.038 0.000 0.747 183 L CB -0.498 41.580 42.059 0.031 0.000 0.896 183 L HN 0.154 nan 8.230 nan 0.000 0.432 184 E N -0.472 119.755 120.200 0.045 0.000 2.085 184 E HA -0.240 4.109 4.350 -0.001 0.000 0.194 184 E C 2.162 178.774 176.600 0.019 0.000 0.994 184 E CA 1.384 57.865 56.400 0.135 0.000 0.801 184 E CB -0.753 29.106 29.700 0.265 0.000 0.743 184 E HN 0.408 nan 8.360 nan 0.000 0.453 185 L N 1.421 122.455 121.223 -0.315 0.000 2.012 185 L HA -0.206 4.134 4.340 -0.001 0.000 0.210 185 L C 2.449 179.239 176.870 -0.133 0.000 1.073 185 L CA 1.955 56.366 54.840 -0.715 0.000 0.748 185 L CB -0.700 40.896 42.059 -0.771 0.000 0.891 185 L HN 0.136 nan 8.230 nan 0.000 0.431 186 Q N -0.871 118.878 119.800 -0.084 0.000 2.061 186 Q HA -0.267 4.072 4.340 -0.001 0.000 0.204 186 Q C 2.221 178.322 176.000 0.168 0.000 0.984 186 Q CA 1.964 57.817 55.803 0.083 0.000 0.846 186 Q CB -0.284 28.449 28.738 -0.008 0.000 0.902 186 Q HN 0.584 nan 8.270 nan 0.000 0.421 187 E N -0.298 119.970 120.200 0.114 0.000 2.153 187 E HA -0.209 4.140 4.350 -0.001 0.000 0.194 187 E C 1.726 178.424 176.600 0.163 0.000 0.988 187 E CA 0.956 57.430 56.400 0.125 0.000 0.811 187 E CB -0.287 29.480 29.700 0.113 0.000 0.746 187 E HN 0.490 nan 8.360 nan 0.000 0.466 188 Y N -0.027 120.310 120.300 0.062 0.000 2.165 188 Y HA -0.231 4.319 4.550 -0.001 0.000 0.286 188 Y C 1.853 177.697 175.900 -0.094 0.000 1.155 188 Y CA 1.945 60.054 58.100 0.015 0.000 1.164 188 Y CB -0.547 37.926 38.460 0.022 0.000 0.978 188 Y HN -0.011 nan 8.280 nan 0.000 0.513 189 F N 0.067 120.028 119.950 0.019 0.000 2.416 189 F HA 0.251 4.778 4.527 -0.001 0.000 0.296 189 F C 1.663 177.401 175.800 -0.104 0.000 1.099 189 F CA 0.923 58.861 58.000 -0.104 0.000 1.427 189 F CB -0.529 38.410 39.000 -0.102 0.000 1.079 189 F HN 0.188 nan 8.300 nan 0.000 0.536 190 G N 0.153 109.019 108.800 0.110 0.000 2.829 190 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.628 190 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.628 190 G C 0.200 175.133 174.900 0.054 0.000 1.412 190 G CA -0.217 44.914 45.100 0.052 0.000 0.864 190 G HN 0.598 nan 8.290 nan 0.000 0.544 191 S N -0.763 114.953 115.700 0.027 0.000 2.525 191 S HA 0.554 5.024 4.470 -0.001 0.000 0.242 191 S C 1.012 175.611 174.600 -0.001 0.000 1.164 191 S CA 0.104 58.313 58.200 0.014 0.000 1.154 191 S CB 0.036 63.246 63.200 0.018 0.000 0.875 191 S HN 0.850 nan 8.310 nan 0.000 0.482 192 L N -0.181 121.038 121.223 -0.007 0.000 2.858 192 L HA 0.521 4.860 4.340 -0.001 0.000 0.251 192 L C 1.900 178.757 176.870 -0.021 0.000 1.149 192 L CA 0.401 55.233 54.840 -0.014 0.000 0.955 192 L CB 0.263 42.313 42.059 -0.014 0.000 1.289 192 L HN 0.540 nan 8.230 nan 0.000 0.542 193 A N -0.183 122.621 122.820 -0.027 0.000 2.343 193 A HA 0.740 5.059 4.320 -0.001 0.000 0.223 193 A C 0.801 178.357 177.584 -0.048 0.000 1.214 193 A CA 0.608 52.623 52.037 -0.036 0.000 0.900 193 A CB 0.312 19.290 19.000 -0.037 0.000 0.942 193 A HN 0.244 nan 8.150 nan 0.000 0.507 194 A N 0.000 122.792 122.820 -0.047 0.000 2.254 194 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 194 A CA 0.000 52.007 52.037 -0.050 0.000 0.836 194 A CB 0.000 18.952 19.000 -0.080 0.000 0.831 194 A HN 0.000 nan 8.150 nan 0.000 0.486