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 3gnd_1_M DATA FIRST_RESID 10 DATA SEQUENCE GKDFRTDQPQ KNIPFTLKGC GALDWGMQSR LSRIFNPKTG KTVMLAFDHG DATA SEQUENCE YFQGPTTGLE RIDINIAPLF EHADVLMCTR GILRSVVPPA TNRPVVLRAS DATA SEQUENCE GANSILAELS NEAVALSMDD AVRLNSCAVA AQVYIGSEYE HQSIKNIIQL DATA SEQUENCE VDAGMKVGMP TMAVTGVXXX XVRDQRYFSL ATRIAAEMGA QIIKTYYVEK DATA SEQUENCE GFERIVAGCP VPIVIAGGKK LPEREALEMC WQAIDQGASG VDMGRNIFQS DATA SEQUENCE DHPVAMMKAV QAVVHHNETA DRAYELYLSE 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 10 G C 0.000 174.894 174.900 -0.011 0.000 0.946 10 G CA 0.000 45.105 45.100 0.008 0.000 0.502 11 K N 0.476 120.877 120.400 0.002 0.000 2.318 11 K HA 0.543 4.863 4.320 0.001 0.000 0.249 11 K C -1.758 174.804 176.600 -0.064 0.000 0.942 11 K CA -0.957 55.284 56.287 -0.077 0.000 0.808 11 K CB 2.493 34.941 32.500 -0.087 0.000 1.189 11 K HN 0.042 nan 8.250 nan 0.000 0.428 12 D N 2.085 122.377 120.400 -0.181 0.000 2.454 12 D HA 0.221 4.862 4.640 0.001 0.000 0.247 12 D C -0.531 175.661 176.300 -0.180 0.000 1.129 12 D CA -0.506 53.440 54.000 -0.091 0.000 0.877 12 D CB 0.334 41.101 40.800 -0.054 0.000 1.082 12 D HN 0.343 nan 8.370 nan 0.000 0.537 13 F N 1.799 121.750 119.950 0.002 0.000 2.797 13 F HA 0.230 4.757 4.527 0.000 0.000 0.302 13 F C 1.452 177.253 175.800 0.003 0.000 1.130 13 F CA -0.276 57.725 58.000 0.002 0.000 1.387 13 F CB -0.132 38.869 39.000 0.001 0.000 1.107 13 F HN 0.296 nan 8.300 nan 0.000 0.577 14 R N 1.233 121.808 120.500 0.126 0.000 2.955 14 R HA -0.237 4.103 4.340 0.001 0.000 0.239 14 R C 1.112 177.468 176.300 0.094 0.000 0.848 14 R CA 0.726 56.875 56.100 0.083 0.000 0.586 14 R CB -1.213 29.114 30.300 0.045 0.000 1.098 14 R HN 0.440 nan 8.270 nan 0.000 0.499 15 T N -2.808 111.807 114.554 0.102 0.000 3.118 15 T HA -0.077 4.273 4.350 0.001 0.000 0.260 15 T C 0.997 175.722 174.700 0.043 0.000 1.139 15 T CA 0.833 62.975 62.100 0.070 0.000 1.085 15 T CB 0.002 68.900 68.868 0.050 0.000 0.934 15 T HN 0.582 nan 8.240 nan 0.000 0.518 16 D N 0.195 120.620 120.400 0.040 0.000 2.349 16 D HA 0.027 4.667 4.640 0.001 0.000 0.224 16 D C 0.900 177.216 176.300 0.026 0.000 1.029 16 D CA 0.190 54.207 54.000 0.028 0.000 0.879 16 D CB -0.157 40.658 40.800 0.025 0.000 0.906 16 D HN 0.554 nan 8.370 nan 0.000 0.528 17 Q N 0.818 120.637 119.800 0.032 0.000 2.490 17 Q HA 0.335 4.675 4.340 0.001 0.000 0.255 17 Q C -2.690 173.329 176.000 0.032 0.000 0.997 17 Q CA -1.958 53.863 55.803 0.029 0.000 0.709 17 Q CB 1.510 30.265 28.738 0.028 0.000 1.255 17 Q HN -0.051 nan 8.270 nan 0.000 0.486 18 P HA -0.034 nan 4.420 nan 0.000 0.271 18 P C -1.050 176.267 177.300 0.029 0.000 1.218 18 P CA -0.232 62.885 63.100 0.027 0.000 0.780 18 P CB 0.572 32.284 31.700 0.021 0.000 0.901 19 Q N 2.144 121.963 119.800 0.031 0.000 2.313 19 Q HA 0.128 4.468 4.340 0.001 0.000 0.266 19 Q C -0.727 175.290 176.000 0.030 0.000 0.989 19 Q CA 0.271 56.094 55.803 0.032 0.000 0.890 19 Q CB 0.360 29.119 28.738 0.035 0.000 1.200 19 Q HN 0.295 nan 8.270 nan 0.000 0.396 20 K N 3.138 123.557 120.400 0.031 0.000 2.378 20 K HA 0.366 4.687 4.320 0.001 0.000 0.252 20 K C -1.113 175.510 176.600 0.038 0.000 0.931 20 K CA -0.977 55.329 56.287 0.031 0.000 0.794 20 K CB 1.373 33.889 32.500 0.028 0.000 1.181 20 K HN 0.612 nan 8.250 nan 0.000 0.425 21 N N 2.223 120.946 118.700 0.040 0.000 2.497 21 N HA 0.153 4.893 4.740 0.001 0.000 0.268 21 N C -0.287 175.256 175.510 0.054 0.000 1.171 21 N CA 0.050 53.130 53.050 0.050 0.000 0.948 21 N CB 0.489 39.005 38.487 0.048 0.000 1.069 21 N HN 0.414 nan 8.380 nan 0.000 0.460 22 I N 3.460 124.071 120.570 0.068 0.000 2.396 22 I HA 0.144 4.315 4.170 0.001 0.000 0.289 22 I C -1.554 174.616 176.117 0.089 0.000 1.056 22 I CA -1.532 59.811 61.300 0.072 0.000 1.365 22 I CB 0.391 38.438 38.000 0.080 0.000 1.407 22 I HN 0.252 nan 8.210 nan 0.000 0.509 23 P HA 0.100 nan 4.420 nan 0.000 0.271 23 P C -0.890 176.485 177.300 0.126 0.000 1.218 23 P CA -0.196 62.954 63.100 0.084 0.000 0.780 23 P CB 0.389 32.114 31.700 0.041 0.000 0.901 24 F N 2.150 122.087 119.950 -0.021 0.000 2.361 24 F HA 0.244 4.772 4.527 0.001 0.000 0.364 24 F C 1.334 177.107 175.800 -0.045 0.000 1.120 24 F CA -0.277 57.700 58.000 -0.039 0.000 1.102 24 F CB 0.851 39.819 39.000 -0.052 0.000 1.183 24 F HN 0.323 nan 8.300 nan 0.000 0.476 25 T N 2.872 117.189 114.554 -0.395 0.000 3.081 25 T HA 0.103 4.453 4.350 0.001 0.000 0.250 25 T C 0.650 175.146 174.700 -0.339 0.000 1.100 25 T CA -0.174 61.762 62.100 -0.273 0.000 1.038 25 T CB -0.270 68.480 68.868 -0.196 0.000 0.962 25 T HN 0.366 nan 8.240 nan 0.000 0.516 26 L N 3.012 123.884 121.223 -0.586 0.000 2.584 26 L HA 0.196 4.536 4.340 0.001 0.000 0.272 26 L C 0.575 177.293 176.870 -0.254 0.000 1.195 26 L CA -0.108 54.468 54.840 -0.440 0.000 0.920 26 L CB -0.112 41.647 42.059 -0.501 0.000 1.173 26 L HN 0.214 nan 8.230 nan 0.000 0.489 27 K N 5.180 125.435 120.400 -0.242 0.000 2.441 27 K HA 0.053 4.374 4.320 0.001 0.000 0.273 27 K C 1.081 177.604 176.600 -0.128 0.000 1.090 27 K CA 0.988 57.172 56.287 -0.171 0.000 1.158 27 K CB -0.396 31.996 32.500 -0.181 0.000 0.847 27 K HN 1.031 nan 8.250 nan 0.000 0.483 28 G N 3.088 111.842 108.800 -0.077 0.000 2.155 28 G HA2 -0.285 3.676 3.960 0.001 0.000 0.257 28 G HA3 -0.285 3.676 3.960 0.001 0.000 0.257 28 G C 0.342 175.234 174.900 -0.014 0.000 0.983 28 G CA 0.228 45.300 45.100 -0.046 0.000 0.676 28 G HN 0.686 nan 8.290 nan 0.000 0.528 29 C N 0.505 119.821 119.300 0.026 0.000 2.742 29 C HA 0.612 5.072 4.460 0.001 0.000 0.283 29 C C 2.114 177.224 174.990 0.199 0.000 1.451 29 C CA 0.052 59.135 59.018 0.108 0.000 1.785 29 C CB -0.191 27.660 27.740 0.185 0.000 2.664 29 C HN 0.774 nan 8.230 nan 0.000 0.544 30 G N 0.234 109.117 108.800 0.138 0.000 3.141 30 G HA2 0.391 4.351 3.960 0.001 0.000 0.218 30 G HA3 0.391 4.351 3.960 0.001 0.000 0.218 30 G C 0.776 175.713 174.900 0.061 0.000 1.170 30 G CA 0.835 46.029 45.100 0.158 0.000 0.769 30 G HN 0.606 nan 8.290 nan 0.000 0.546 31 A N 0.444 123.279 122.820 0.024 0.000 2.795 31 A HA 0.688 5.008 4.320 0.001 0.000 0.282 31 A C -0.153 177.417 177.584 -0.023 0.000 0.964 31 A CA -0.359 51.677 52.037 -0.001 0.000 1.045 31 A CB 0.073 19.075 19.000 0.003 0.000 1.174 31 A HN 0.197 nan 8.150 nan 0.000 0.493 32 L N -0.528 120.660 121.223 -0.058 0.000 2.319 32 L HA 0.486 4.826 4.340 0.001 0.000 0.267 32 L C -0.029 176.784 176.870 -0.096 0.000 1.011 32 L CA -1.105 53.690 54.840 -0.074 0.000 0.818 32 L CB 1.557 43.562 42.059 -0.090 0.000 1.316 32 L HN 0.327 nan 8.230 nan 0.000 0.432 33 D N -0.251 120.117 120.400 -0.054 0.000 2.361 33 D HA -0.080 4.560 4.640 0.001 0.000 0.239 33 D C 0.548 176.836 176.300 -0.019 0.000 1.200 33 D CA 0.273 54.268 54.000 -0.009 0.000 0.915 33 D CB 0.870 41.686 40.800 0.025 0.000 1.170 33 D HN 0.415 nan 8.370 nan 0.000 0.444 34 W N 2.149 123.380 121.300 -0.115 0.000 2.315 34 W HA -0.139 4.521 4.660 0.001 0.000 0.323 34 W C 2.180 178.629 176.519 -0.117 0.000 1.233 34 W CA 2.121 59.388 57.345 -0.130 0.000 1.267 34 W CB -0.663 28.745 29.460 -0.085 0.000 1.160 34 W HN 0.564 nan 8.180 nan 0.000 0.474 35 G N 0.215 109.217 108.800 0.338 0.000 2.469 35 G HA2 -0.370 3.590 3.960 0.001 0.000 0.219 35 G HA3 -0.370 3.590 3.960 0.001 0.000 0.219 35 G C 1.472 176.347 174.900 -0.041 0.000 1.150 35 G CA 1.251 46.477 45.100 0.211 0.000 0.763 35 G HN 0.406 nan 8.290 nan 0.000 0.561 36 M N -0.182 119.380 119.600 -0.064 0.000 2.200 36 M HA -0.014 4.466 4.480 0.001 0.000 0.265 36 M C 2.702 178.902 176.300 -0.168 0.000 1.066 36 M CA 1.339 56.589 55.300 -0.085 0.000 1.127 36 M CB -0.061 32.504 32.600 -0.058 0.000 1.379 36 M HN 0.249 nan 8.290 nan 0.000 0.420 37 Q N -1.000 118.596 119.800 -0.340 0.000 2.170 37 Q HA -0.169 4.171 4.340 0.001 0.000 0.203 37 Q C 2.149 177.893 176.000 -0.427 0.000 0.976 37 Q CA 1.739 57.216 55.803 -0.544 0.000 0.858 37 Q CB -0.158 27.890 28.738 -1.150 0.000 0.907 37 Q HN 0.565 nan 8.270 nan 0.000 0.433 38 S N 0.516 115.879 115.700 -0.561 0.000 2.355 38 S HA -0.125 4.345 4.470 0.001 0.000 0.222 38 S C 1.843 176.329 174.600 -0.191 0.000 1.031 38 S CA 0.884 58.773 58.200 -0.518 0.000 0.993 38 S CB 0.056 62.818 63.200 -0.730 0.000 0.859 38 S HN 0.280 nan 8.310 nan 0.000 0.453 39 R N 0.446 120.875 120.500 -0.117 0.000 2.081 39 R HA 0.005 4.345 4.340 0.001 0.000 0.235 39 R C 2.377 178.682 176.300 0.008 0.000 1.131 39 R CA 1.594 57.672 56.100 -0.037 0.000 0.960 39 R CB -0.643 29.645 30.300 -0.020 0.000 0.856 39 R HN 0.412 nan 8.270 nan 0.000 0.436 40 L N 0.283 121.536 121.223 0.050 0.000 2.131 40 L HA -0.164 4.176 4.340 0.001 0.000 0.210 40 L C 2.152 179.158 176.870 0.226 0.000 1.092 40 L CA 1.108 56.061 54.840 0.187 0.000 0.759 40 L CB -0.247 41.954 42.059 0.237 0.000 0.903 40 L HN 0.140 nan 8.230 nan 0.000 0.435 41 S N -0.906 114.881 115.700 0.145 0.000 2.489 41 S HA -0.005 4.465 4.470 0.001 0.000 0.228 41 S C 1.932 176.572 174.600 0.067 0.000 0.995 41 S CA 0.425 58.708 58.200 0.139 0.000 0.934 41 S CB -0.041 63.225 63.200 0.110 0.000 0.771 41 S HN 0.359 nan 8.310 nan 0.000 0.522 42 R N 0.542 121.058 120.500 0.026 0.000 2.148 42 R HA 0.124 4.464 4.340 0.001 0.000 0.223 42 R C 1.730 178.009 176.300 -0.034 0.000 1.088 42 R CA 0.967 57.065 56.100 -0.003 0.000 0.985 42 R CB -0.264 30.027 30.300 -0.015 0.000 0.880 42 R HN 0.415 nan 8.270 nan 0.000 0.451 43 I N -0.746 119.785 120.570 -0.064 0.000 2.429 43 I HA -0.065 4.105 4.170 0.001 0.000 0.247 43 I C 0.128 176.042 176.117 -0.339 0.000 1.099 43 I CA 0.623 61.772 61.300 -0.251 0.000 1.422 43 I CB 0.229 37.995 38.000 -0.389 0.000 1.112 43 I HN -0.105 nan 8.210 nan 0.000 0.430 44 F N 2.006 121.964 119.950 0.014 0.000 2.332 44 F HA 0.270 4.797 4.527 0.001 0.000 0.368 44 F C 0.526 176.332 175.800 0.009 0.000 1.110 44 F CA -1.041 56.965 58.000 0.010 0.000 1.087 44 F CB 0.040 39.027 39.000 -0.022 0.000 1.235 44 F HN -0.053 nan 8.300 nan 0.000 0.470 45 N N 5.643 124.447 118.700 0.172 0.000 2.236 45 N HA -0.093 4.647 4.740 0.001 0.000 0.274 45 N C -1.722 173.835 175.510 0.078 0.000 1.339 45 N CA -0.739 52.374 53.050 0.105 0.000 0.845 45 N CB 0.925 39.475 38.487 0.106 0.000 1.091 45 N HN 0.234 nan 8.380 nan 0.000 0.489 46 P HA -0.155 nan 4.420 nan 0.000 0.218 46 P C 1.051 178.339 177.300 -0.021 0.000 1.148 46 P CA 1.358 64.450 63.100 -0.014 0.000 0.822 46 P CB 0.336 32.039 31.700 0.005 0.000 0.784 47 K N -0.606 119.799 120.400 0.008 0.000 1.973 47 K HA -0.073 4.248 4.320 0.001 0.000 0.210 47 K C 2.143 178.755 176.600 0.020 0.000 1.045 47 K CA 2.320 58.614 56.287 0.013 0.000 0.937 47 K CB -1.785 30.730 32.500 0.026 0.000 0.721 47 K HN 0.292 nan 8.250 nan 0.000 0.438 48 T N -2.405 112.184 114.554 0.058 0.000 3.067 48 T HA 0.120 4.470 4.350 0.001 0.000 0.261 48 T C 1.424 176.146 174.700 0.036 0.000 1.110 48 T CA 0.983 63.125 62.100 0.070 0.000 1.113 48 T CB -0.060 68.912 68.868 0.172 0.000 0.917 48 T HN 0.431 nan 8.240 nan 0.000 0.499 49 G N 1.308 110.132 108.800 0.040 0.000 2.153 49 G HA2 -0.251 3.710 3.960 0.001 0.000 0.252 49 G HA3 -0.251 3.710 3.960 0.001 0.000 0.252 49 G C -0.060 174.892 174.900 0.088 0.000 0.994 49 G CA 0.646 45.750 45.100 0.006 0.000 0.698 49 G HN 0.731 nan 8.290 nan 0.000 0.521 50 K N -1.235 119.258 120.400 0.155 0.000 2.378 50 K HA 0.819 5.139 4.320 0.001 0.000 0.244 50 K C -0.591 176.112 176.600 0.172 0.000 1.039 50 K CA -0.464 55.908 56.287 0.142 0.000 0.863 50 K CB 2.135 34.559 32.500 -0.127 0.000 1.326 50 K HN 0.109 nan 8.250 nan 0.000 0.460 51 T N 0.003 114.566 114.554 0.015 0.000 2.956 51 T HA 0.383 4.733 4.350 0.001 0.000 0.312 51 T C -1.792 172.861 174.700 -0.078 0.000 1.151 51 T CA -0.599 61.468 62.100 -0.054 0.000 1.024 51 T CB 1.317 69.982 68.868 -0.338 0.000 1.140 51 T HN 0.175 nan 8.240 nan 0.000 0.473 52 V N 5.765 125.694 119.914 0.025 0.000 2.313 52 V HA 0.496 4.616 4.120 0.001 0.000 0.278 52 V C 0.065 176.182 176.094 0.039 0.000 1.017 52 V CA -0.626 61.690 62.300 0.027 0.000 0.823 52 V CB 1.122 32.999 31.823 0.091 0.000 1.010 52 V HN 0.891 nan 8.190 nan 0.000 0.443 53 M N 5.586 125.195 119.600 0.015 0.000 2.129 53 M HA 0.527 5.007 4.480 0.001 0.000 0.348 53 M C -1.043 175.322 176.300 0.107 0.000 1.116 53 M CA -0.944 54.375 55.300 0.032 0.000 1.022 53 M CB 1.422 34.006 32.600 -0.027 0.000 1.599 53 M HN 0.577 nan 8.290 nan 0.000 0.449 54 L N 5.757 127.092 121.223 0.187 0.000 2.261 54 L HA 0.608 4.948 4.340 0.001 0.000 0.289 54 L C -0.725 176.397 176.870 0.420 0.000 1.059 54 L CA 0.132 55.159 54.840 0.312 0.000 0.816 54 L CB 0.686 42.974 42.059 0.381 0.000 1.191 54 L HN 0.726 nan 8.230 nan 0.000 0.431 55 A N 5.784 128.852 122.820 0.413 0.000 2.260 55 A HA 0.620 4.940 4.320 0.001 0.000 0.314 55 A C -0.483 177.508 177.584 0.678 0.000 1.257 55 A CA -0.481 51.772 52.037 0.359 0.000 0.871 55 A CB -0.191 18.938 19.000 0.215 0.000 1.166 55 A HN 0.802 nan 8.150 nan 0.000 0.522 56 F N 1.247 121.389 119.950 0.320 0.000 2.677 56 F HA 0.300 4.827 4.527 0.000 0.000 0.388 56 F C 0.312 176.278 175.800 0.277 0.000 1.400 56 F CA -0.841 57.370 58.000 0.352 0.000 1.162 56 F CB 0.537 39.628 39.000 0.152 0.000 1.135 56 F HN 0.425 nan 8.300 nan 0.000 0.516 57 D N -1.020 119.447 120.400 0.111 0.000 2.349 57 D HA -0.086 4.554 4.640 0.001 0.000 0.214 57 D C 1.349 177.811 176.300 0.270 0.000 1.063 57 D CA 0.201 54.255 54.000 0.090 0.000 0.847 57 D CB -0.779 40.015 40.800 -0.009 0.000 0.933 57 D HN 0.517 nan 8.370 nan 0.000 0.513 58 H N 1.096 120.293 119.070 0.210 0.000 2.431 58 H HA -0.108 4.449 4.556 0.000 0.000 0.297 58 H C 2.086 177.330 175.328 -0.140 0.000 1.115 58 H CA 1.474 57.565 56.048 0.072 0.000 1.277 58 H CB -0.331 29.475 29.762 0.073 0.000 1.372 58 H HN 0.375 nan 8.280 nan 0.000 0.516 59 G N 1.157 110.021 108.800 0.106 0.000 2.498 59 G HA2 -0.271 3.689 3.960 0.001 0.000 0.219 59 G HA3 -0.271 3.689 3.960 0.001 0.000 0.219 59 G C 1.501 176.404 174.900 0.006 0.000 1.119 59 G CA 0.646 45.748 45.100 0.002 0.000 0.766 59 G HN 0.668 nan 8.290 nan 0.000 0.552 60 Y N 0.621 120.962 120.300 0.068 0.000 2.403 60 Y HA 0.052 4.603 4.550 0.000 0.000 0.291 60 Y C 1.688 177.725 175.900 0.228 0.000 1.143 60 Y CA 1.030 59.213 58.100 0.138 0.000 1.257 60 Y CB -0.471 38.085 38.460 0.161 0.000 0.984 60 Y HN 0.295 nan 8.280 nan 0.000 0.550 61 F N -1.753 117.928 119.950 -0.448 0.000 2.915 61 F HA 0.438 4.965 4.527 0.001 0.000 0.347 61 F C 1.029 176.727 175.800 -0.169 0.000 1.104 61 F CA -0.526 57.292 58.000 -0.303 0.000 1.126 61 F CB -0.101 38.628 39.000 -0.452 0.000 1.145 61 F HN -0.039 nan 8.300 nan 0.000 0.541 62 Q N 1.405 120.788 119.800 -0.695 0.000 2.246 62 Q HA 0.439 4.780 4.340 0.001 0.000 0.222 62 Q C 1.224 177.093 176.000 -0.219 0.000 0.851 62 Q CA 0.205 55.703 55.803 -0.509 0.000 0.945 62 Q CB 1.395 29.757 28.738 -0.626 0.000 1.122 62 Q HN 0.581 nan 8.270 nan 0.000 0.508 63 G N 2.280 110.993 108.800 -0.145 0.000 2.562 63 G HA2 -0.238 3.722 3.960 0.001 0.000 0.250 63 G HA3 -0.238 3.722 3.960 0.001 0.000 0.250 63 G C -2.526 172.338 174.900 -0.060 0.000 1.269 63 G CA -0.767 44.293 45.100 -0.066 0.000 0.919 63 G HN 0.113 nan 8.290 nan 0.000 0.574 64 P HA 0.348 nan 4.420 nan 0.000 0.256 64 P C 0.343 177.612 177.300 -0.052 0.000 1.688 64 P CA 0.495 63.570 63.100 -0.041 0.000 1.162 64 P CB 0.514 32.196 31.700 -0.029 0.000 1.870 65 T N 2.209 116.724 114.554 -0.065 0.000 2.898 65 T HA 0.108 4.459 4.350 0.001 0.000 0.301 65 T C 0.275 174.946 174.700 -0.049 0.000 1.049 65 T CA -0.011 62.053 62.100 -0.059 0.000 1.095 65 T CB -0.031 68.799 68.868 -0.063 0.000 0.976 65 T HN 0.157 nan 8.240 nan 0.000 0.539 66 T N 3.491 118.039 114.554 -0.011 0.000 2.871 66 T HA 0.403 4.754 4.350 0.001 0.000 0.296 66 T C 1.458 176.187 174.700 0.049 0.000 0.998 66 T CA 0.827 62.934 62.100 0.013 0.000 1.162 66 T CB 0.055 68.942 68.868 0.032 0.000 0.947 66 T HN 1.108 nan 8.240 nan 0.000 0.536 67 G N 2.654 111.459 108.800 0.008 0.000 2.234 67 G HA2 -0.216 3.744 3.960 0.001 0.000 0.235 67 G HA3 -0.216 3.744 3.960 0.001 0.000 0.235 67 G C 0.541 175.288 174.900 -0.255 0.000 0.997 67 G CA 0.005 45.112 45.100 0.012 0.000 0.623 67 G HN 0.660 nan 8.290 nan 0.000 0.514 68 L N 0.467 121.513 121.223 -0.295 0.000 3.014 68 L HA 0.360 4.701 4.340 0.001 0.000 0.263 68 L C 1.856 178.637 176.870 -0.149 0.000 1.207 68 L CA 0.049 54.696 54.840 -0.323 0.000 1.017 68 L CB 0.524 42.356 42.059 -0.377 0.000 1.360 68 L HN 0.113 nan 8.230 nan 0.000 0.560 69 E N 0.852 120.988 120.200 -0.107 0.000 2.058 69 E HA -0.082 4.268 4.350 0.001 0.000 0.194 69 E C 0.609 177.175 176.600 -0.057 0.000 0.997 69 E CA 1.116 57.477 56.400 -0.064 0.000 0.801 69 E CB 0.136 29.807 29.700 -0.048 0.000 0.746 69 E HN 0.127 nan 8.360 nan 0.000 0.450 70 R N 0.914 121.370 120.500 -0.074 0.000 2.587 70 R HA 0.209 4.549 4.340 0.001 0.000 0.283 70 R C 0.528 176.774 176.300 -0.090 0.000 1.472 70 R CA -0.183 55.880 56.100 -0.062 0.000 1.578 70 R CB 0.354 30.622 30.300 -0.053 0.000 1.130 70 R HN 0.137 nan 8.270 nan 0.000 0.602 71 I N 1.338 121.861 120.570 -0.079 0.000 2.194 71 I HA -0.336 3.834 4.170 0.001 0.000 0.246 71 I C 1.911 177.961 176.117 -0.112 0.000 1.093 71 I CA 1.733 62.967 61.300 -0.111 0.000 1.355 71 I CB -0.604 37.405 38.000 0.015 0.000 1.046 71 I HN 0.425 nan 8.210 nan 0.000 0.413 72 D N 0.701 121.077 120.400 -0.040 0.000 2.263 72 D HA -0.191 4.449 4.640 0.001 0.000 0.208 72 D C 1.993 178.250 176.300 -0.072 0.000 0.971 72 D CA 1.350 55.336 54.000 -0.023 0.000 0.867 72 D CB -0.251 40.553 40.800 0.007 0.000 0.929 72 D HN 0.423 nan 8.370 nan 0.000 0.492 73 I N -0.301 120.213 120.570 -0.093 0.000 3.136 73 I HA -0.037 4.133 4.170 0.001 0.000 0.262 73 I C 1.730 177.767 176.117 -0.134 0.000 1.132 73 I CA 0.046 61.289 61.300 -0.095 0.000 1.450 73 I CB 0.002 37.962 38.000 -0.066 0.000 1.315 73 I HN -0.182 nan 8.210 nan 0.000 0.460 74 N N 1.039 119.652 118.700 -0.146 0.000 2.250 74 N HA 0.001 4.741 4.740 0.001 0.000 0.181 74 N C 1.649 177.021 175.510 -0.230 0.000 1.017 74 N CA 1.231 54.190 53.050 -0.153 0.000 0.866 74 N CB 0.081 38.495 38.487 -0.123 0.000 0.985 74 N HN 0.190 nan 8.380 nan 0.000 0.429 75 I N 0.445 120.808 120.570 -0.345 0.000 3.030 75 I HA 0.152 4.323 4.170 0.001 0.000 0.270 75 I C 2.071 177.604 176.117 -0.974 0.000 1.211 75 I CA 0.169 61.136 61.300 -0.555 0.000 1.479 75 I CB -1.441 36.165 38.000 -0.656 0.000 1.105 75 I HN -0.059 nan 8.210 nan 0.000 0.447 76 A N 2.481 124.823 122.820 -0.796 0.000 1.892 76 A HA -0.124 4.197 4.320 0.001 0.000 0.218 76 A C -0.072 177.052 177.584 -0.766 0.000 1.188 76 A CA 1.823 53.284 52.037 -0.960 0.000 0.631 76 A CB -2.030 16.791 19.000 -0.298 0.000 0.822 76 A HN 0.293 nan 8.150 nan 0.000 0.447 77 P HA -0.003 nan 4.420 nan 0.000 0.234 77 P C 0.975 178.218 177.300 -0.096 0.000 1.167 77 P CA 0.603 63.597 63.100 -0.177 0.000 0.763 77 P CB -0.030 31.611 31.700 -0.098 0.000 0.835 78 L N -3.274 117.800 121.223 -0.247 0.000 2.375 78 L HA 0.037 4.377 4.340 0.001 0.000 0.215 78 L C 1.884 178.803 176.870 0.081 0.000 1.108 78 L CA 0.375 55.200 54.840 -0.025 0.000 0.830 78 L CB -0.727 41.285 42.059 -0.077 0.000 0.959 78 L HN -0.101 nan 8.230 nan 0.000 0.457 79 F N 1.730 121.694 119.950 0.023 0.000 2.065 79 F HA -0.293 4.235 4.527 0.000 0.000 0.298 79 F C 2.621 178.423 175.800 0.002 0.000 1.112 79 F CA 1.690 59.701 58.000 0.019 0.000 1.212 79 F CB -1.131 37.870 39.000 0.000 0.000 0.975 79 F HN 0.287 nan 8.300 nan 0.000 0.476 80 E N -0.737 119.530 120.200 0.113 0.000 2.209 80 E HA -0.238 4.112 4.350 0.001 0.000 0.196 80 E C 1.320 177.825 176.600 -0.159 0.000 0.993 80 E CA 1.811 58.159 56.400 -0.087 0.000 0.819 80 E CB -0.822 28.729 29.700 -0.249 0.000 0.745 80 E HN 0.537 nan 8.360 nan 0.000 0.477 81 H N 0.535 119.663 119.070 0.096 0.000 2.533 81 H HA 0.418 4.974 4.556 0.001 0.000 0.271 81 H C 0.304 175.692 175.328 0.100 0.000 1.000 81 H CA 0.527 56.624 56.048 0.083 0.000 1.149 81 H CB 0.251 30.054 29.762 0.069 0.000 1.375 81 H HN 0.226 nan 8.280 nan 0.000 0.582 82 A N 0.504 123.437 122.820 0.189 0.000 2.337 82 A HA 0.281 4.602 4.320 0.001 0.000 0.331 82 A C 0.363 178.015 177.584 0.113 0.000 1.137 82 A CA -0.686 51.453 52.037 0.170 0.000 0.807 82 A CB 1.320 20.449 19.000 0.214 0.000 1.250 82 A HN -0.021 nan 8.150 nan 0.000 0.468 83 D N -0.270 120.187 120.400 0.094 0.000 2.120 83 D HA 0.081 4.721 4.640 0.001 0.000 0.202 83 D C 0.559 176.871 176.300 0.022 0.000 0.972 83 D CA 1.919 55.948 54.000 0.049 0.000 0.837 83 D CB 0.222 41.056 40.800 0.056 0.000 0.989 83 D HN 0.384 nan 8.370 nan 0.000 0.469 84 V N 0.278 120.207 119.914 0.026 0.000 2.971 84 V HA 0.398 4.518 4.120 0.001 0.000 0.309 84 V C -1.639 174.490 176.094 0.058 0.000 1.130 84 V CA -0.906 61.395 62.300 0.002 0.000 0.964 84 V CB 2.028 33.808 31.823 -0.071 0.000 1.029 84 V HN -0.077 nan 8.190 nan 0.000 0.427 85 L N 6.029 127.282 121.223 0.050 0.000 2.307 85 L HA 0.651 4.992 4.340 0.001 0.000 0.282 85 L C -0.209 176.631 176.870 -0.049 0.000 1.051 85 L CA -0.450 54.462 54.840 0.120 0.000 0.804 85 L CB 1.642 43.772 42.059 0.119 0.000 1.197 85 L HN 0.782 nan 8.230 nan 0.000 0.431 86 M N 5.160 124.674 119.600 -0.143 0.000 2.134 86 M HA 0.617 5.097 4.480 0.001 0.000 0.310 86 M C -0.815 175.129 176.300 -0.592 0.000 0.966 86 M CA -0.174 54.963 55.300 -0.272 0.000 0.922 86 M CB 1.226 33.737 32.600 -0.149 0.000 1.537 86 M HN 0.927 nan 8.290 nan 0.000 0.424 87 C N 0.320 119.319 119.300 -0.501 0.000 3.272 87 C HA 0.868 5.328 4.460 0.001 0.000 0.363 87 C C 0.294 175.130 174.990 -0.256 0.000 1.514 87 C CA -0.135 58.569 59.018 -0.524 0.000 1.185 87 C CB 1.260 28.470 27.740 -0.884 0.000 1.716 87 C HN 0.963 nan 8.230 nan 0.000 0.440 88 T N -1.211 113.251 114.554 -0.154 0.000 2.847 88 T HA 0.429 4.780 4.350 0.001 0.000 0.279 88 T C 1.080 175.743 174.700 -0.061 0.000 0.984 88 T CA 0.077 62.126 62.100 -0.085 0.000 0.988 88 T CB 0.770 69.632 68.868 -0.010 0.000 1.040 88 T HN 1.145 nan 8.240 nan 0.000 0.528 89 R N 0.275 120.748 120.500 -0.045 0.000 2.189 89 R HA 0.112 4.452 4.340 0.001 0.000 0.223 89 R C 2.148 178.446 176.300 -0.003 0.000 1.092 89 R CA 1.130 57.212 56.100 -0.029 0.000 0.989 89 R CB -1.025 29.258 30.300 -0.028 0.000 0.876 89 R HN 0.701 nan 8.270 nan 0.000 0.457 90 G N 1.881 110.687 108.800 0.012 0.000 2.414 90 G HA2 -0.129 3.831 3.960 0.001 0.000 0.215 90 G HA3 -0.129 3.831 3.960 0.001 0.000 0.215 90 G C 1.429 176.355 174.900 0.043 0.000 1.188 90 G CA 0.482 45.599 45.100 0.030 0.000 0.783 90 G HN 0.128 nan 8.290 nan 0.000 0.537 91 I N 0.514 121.119 120.570 0.059 0.000 2.252 91 I HA -0.042 4.129 4.170 0.001 0.000 0.245 91 I C 2.680 178.855 176.117 0.097 0.000 1.102 91 I CA 0.591 61.952 61.300 0.102 0.000 1.385 91 I CB -0.993 37.103 38.000 0.160 0.000 1.064 91 I HN 0.106 nan 8.210 nan 0.000 0.414 92 L N 1.138 122.390 121.223 0.047 0.000 1.971 92 L HA -0.237 4.103 4.340 0.001 0.000 0.215 92 L C 2.772 179.654 176.870 0.020 0.000 1.072 92 L CA 1.998 56.849 54.840 0.018 0.000 0.758 92 L CB -0.607 41.435 42.059 -0.028 0.000 0.889 92 L HN 0.126 nan 8.230 nan 0.000 0.433 93 R N -0.955 119.555 120.500 0.017 0.000 2.075 93 R HA -0.112 4.228 4.340 0.001 0.000 0.232 93 R C 2.379 178.696 176.300 0.029 0.000 1.126 93 R CA 1.578 57.687 56.100 0.016 0.000 0.963 93 R CB -0.454 29.853 30.300 0.011 0.000 0.858 93 R HN 0.665 nan 8.270 nan 0.000 0.435 94 S N 0.032 115.757 115.700 0.041 0.000 2.371 94 S HA -0.075 4.395 4.470 0.001 0.000 0.224 94 S C 1.924 176.558 174.600 0.056 0.000 1.029 94 S CA 1.202 59.429 58.200 0.045 0.000 0.978 94 S CB -0.054 63.174 63.200 0.047 0.000 0.833 94 S HN 0.269 nan 8.310 nan 0.000 0.466 95 V N -2.220 117.742 119.914 0.081 0.000 3.411 95 V HA 0.522 4.642 4.120 0.001 0.000 0.287 95 V C 0.066 176.248 176.094 0.147 0.000 1.543 95 V CA -0.527 61.836 62.300 0.104 0.000 1.028 95 V CB 0.228 32.117 31.823 0.110 0.000 0.840 95 V HN 0.241 nan 8.190 nan 0.000 0.435 96 V N 4.099 124.083 119.914 0.116 0.000 2.368 96 V HA 0.429 4.549 4.120 0.001 0.000 0.266 96 V C -2.257 173.845 176.094 0.013 0.000 1.045 96 V CA -1.384 60.944 62.300 0.047 0.000 0.899 96 V CB 0.813 32.582 31.823 -0.090 0.000 1.006 96 V HN 0.361 nan 8.190 nan 0.000 0.470 97 P HA 0.218 nan 4.420 nan 0.000 0.271 97 P C -2.097 175.198 177.300 -0.009 0.000 1.220 97 P CA -1.456 61.664 63.100 0.033 0.000 0.768 97 P CB 0.371 32.111 31.700 0.068 0.000 0.848 98 P HA -0.151 nan 4.420 nan 0.000 0.219 98 P C 1.027 178.318 177.300 -0.015 0.000 1.146 98 P CA 1.297 64.385 63.100 -0.020 0.000 0.808 98 P CB -0.272 31.422 31.700 -0.009 0.000 0.779 99 A N -1.012 121.808 122.820 0.001 0.000 2.248 99 A HA -0.070 4.250 4.320 0.001 0.000 0.210 99 A C 1.925 179.514 177.584 0.009 0.000 1.174 99 A CA 1.316 53.357 52.037 0.006 0.000 0.750 99 A CB -1.612 17.396 19.000 0.014 0.000 0.780 99 A HN 0.143 nan 8.150 nan 0.000 0.478 100 T N 0.554 115.108 114.554 -0.000 0.000 2.929 100 T HA -0.123 4.228 4.350 0.001 0.000 0.271 100 T C 1.047 175.742 174.700 -0.009 0.000 1.085 100 T CA 1.071 63.173 62.100 0.004 0.000 1.125 100 T CB -0.441 68.386 68.868 -0.068 0.000 0.874 100 T HN 0.674 nan 8.240 nan 0.000 0.494 101 N N 1.132 119.821 118.700 -0.018 0.000 2.707 101 N HA -0.175 4.566 4.740 0.001 0.000 0.253 101 N C -0.515 174.985 175.510 -0.016 0.000 0.998 101 N CA 0.469 53.511 53.050 -0.014 0.000 0.751 101 N CB -0.649 37.836 38.487 -0.003 0.000 0.920 101 N HN 0.264 nan 8.380 nan 0.000 0.539 102 R N 0.286 120.767 120.500 -0.033 0.000 2.621 102 R HA 0.610 4.951 4.340 0.001 0.000 0.292 102 R C -2.409 173.867 176.300 -0.039 0.000 0.969 102 R CA -1.950 54.133 56.100 -0.027 0.000 0.887 102 R CB 1.026 31.312 30.300 -0.023 0.000 1.180 102 R HN 0.003 nan 8.270 nan 0.000 0.450 103 P HA 0.077 nan 4.420 nan 0.000 0.268 103 P C -0.860 176.409 177.300 -0.052 0.000 1.205 103 P CA -0.334 62.742 63.100 -0.040 0.000 0.771 103 P CB 0.649 32.324 31.700 -0.041 0.000 0.858 104 V N 0.711 120.588 119.914 -0.062 0.000 2.715 104 V HA 0.659 4.779 4.120 0.001 0.000 0.310 104 V C -0.531 175.513 176.094 -0.083 0.000 1.054 104 V CA -0.954 61.298 62.300 -0.079 0.000 0.928 104 V CB 2.217 33.986 31.823 -0.090 0.000 1.007 104 V HN 0.209 nan 8.190 nan 0.000 0.437 105 V N 5.059 124.913 119.914 -0.101 0.000 2.378 105 V HA 0.431 4.552 4.120 0.001 0.000 0.288 105 V C -0.065 175.955 176.094 -0.123 0.000 1.016 105 V CA -0.407 61.833 62.300 -0.101 0.000 0.840 105 V CB 1.368 33.130 31.823 -0.101 0.000 0.994 105 V HN 0.821 nan 8.190 nan 0.000 0.431 106 L N 4.605 125.762 121.223 -0.111 0.000 2.305 106 L HA 0.490 4.830 4.340 0.001 0.000 0.281 106 L C 0.688 177.473 176.870 -0.143 0.000 1.085 106 L CA -0.601 54.164 54.840 -0.125 0.000 0.813 106 L CB 0.904 42.904 42.059 -0.098 0.000 1.157 106 L HN 0.585 nan 8.230 nan 0.000 0.436 107 R N 3.696 124.088 120.500 -0.180 0.000 2.446 107 R HA 0.110 4.450 4.340 0.001 0.000 0.314 107 R C 0.092 176.262 176.300 -0.217 0.000 1.003 107 R CA 0.393 56.349 56.100 -0.241 0.000 1.018 107 R CB 0.417 30.524 30.300 -0.323 0.000 0.945 107 R HN 0.662 nan 8.270 nan 0.000 0.419 108 A N 3.452 126.154 122.820 -0.196 0.000 2.637 108 A HA 0.305 4.625 4.320 0.001 0.000 0.293 108 A C -0.482 177.015 177.584 -0.144 0.000 1.216 108 A CA 0.103 52.054 52.037 -0.143 0.000 0.956 108 A CB -0.176 18.765 19.000 -0.098 0.000 1.174 108 A HN 0.781 nan 8.150 nan 0.000 0.525 109 S N -2.032 113.533 115.700 -0.226 0.000 2.661 109 S HA 0.963 5.433 4.470 0.001 0.000 0.285 109 S C 0.014 174.511 174.600 -0.173 0.000 1.138 109 S CA -0.210 57.897 58.200 -0.156 0.000 0.855 109 S CB 1.807 64.946 63.200 -0.102 0.000 1.136 109 S HN 1.666 nan 8.310 nan 0.000 0.484 110 G N -0.619 108.199 108.800 0.031 0.000 2.404 110 G HA2 0.591 4.551 3.960 0.001 0.000 0.253 110 G HA3 0.591 4.551 3.960 0.001 0.000 0.253 110 G C 0.051 175.032 174.900 0.136 0.000 1.253 110 G CA 0.443 45.675 45.100 0.220 0.000 0.917 110 G HN 2.188 nan 8.290 nan 0.000 0.480 111 A N -1.078 121.823 122.820 0.135 0.000 3.080 111 A HA -0.081 4.240 4.320 0.001 0.000 0.254 111 A C 0.505 178.108 177.584 0.031 0.000 1.277 111 A CA 2.064 54.138 52.037 0.061 0.000 1.065 111 A CB -2.482 16.528 19.000 0.016 0.000 1.160 111 A HN 2.515 nan 8.150 nan 0.000 0.886 112 N N 0.035 118.776 118.700 0.069 0.000 2.525 112 N HA 0.827 5.567 4.740 0.001 0.000 0.288 112 N C -0.351 175.219 175.510 0.099 0.000 1.242 112 N CA 0.180 53.240 53.050 0.016 0.000 0.905 112 N CB 1.620 40.061 38.487 -0.078 0.000 1.258 112 N HN 1.345 nan 8.380 nan 0.000 0.551 113 S N -1.982 113.776 115.700 0.097 0.000 2.615 113 S HA 0.317 4.787 4.470 0.001 0.000 0.269 113 S C 0.814 175.526 174.600 0.188 0.000 1.161 113 S CA -0.809 57.496 58.200 0.175 0.000 0.817 113 S CB 0.041 63.297 63.200 0.094 0.000 1.131 113 S HN 0.652 nan 8.310 nan 0.000 0.467 114 I N -0.634 120.050 120.570 0.189 0.000 3.083 114 I HA 0.154 4.324 4.170 0.001 0.000 0.273 114 I C 1.042 177.206 176.117 0.078 0.000 1.297 114 I CA 0.816 62.203 61.300 0.144 0.000 1.452 114 I CB -0.583 37.465 38.000 0.080 0.000 1.078 114 I HN 0.534 nan 8.210 nan 0.000 0.484 115 L N 0.955 122.213 121.223 0.060 0.000 2.592 115 L HA 0.407 4.747 4.340 0.001 0.000 0.227 115 L C 1.207 178.097 176.870 0.033 0.000 1.127 115 L CA 0.107 54.970 54.840 0.039 0.000 0.884 115 L CB -0.194 41.883 42.059 0.029 0.000 1.065 115 L HN 0.445 nan 8.230 nan 0.000 0.457 116 A N -0.447 122.394 122.820 0.034 0.000 2.681 116 A HA 0.473 4.793 4.320 0.001 0.000 0.278 116 A C -0.860 176.730 177.584 0.011 0.000 1.272 116 A CA -0.444 51.605 52.037 0.020 0.000 0.750 116 A CB 0.625 19.630 19.000 0.008 0.000 1.351 116 A HN 0.007 nan 8.150 nan 0.000 0.514 117 E N -0.067 120.136 120.200 0.006 0.000 2.406 117 E HA 0.165 4.516 4.350 0.001 0.000 0.258 117 E C 0.558 177.104 176.600 -0.090 0.000 1.043 117 E CA -0.064 56.336 56.400 0.000 0.000 0.929 117 E CB 0.487 30.249 29.700 0.103 0.000 0.969 117 E HN 0.589 nan 8.360 nan 0.000 0.462 118 L N 4.006 125.158 121.223 -0.119 0.000 2.131 118 L HA -0.117 4.223 4.340 0.001 0.000 0.210 118 L C 1.739 178.292 176.870 -0.528 0.000 1.092 118 L CA 2.234 56.934 54.840 -0.235 0.000 0.759 118 L CB -0.413 41.558 42.059 -0.147 0.000 0.903 118 L HN 0.657 nan 8.230 nan 0.000 0.435 119 S N -1.327 114.001 115.700 -0.619 0.000 2.650 119 S HA 0.012 4.483 4.470 0.001 0.000 0.219 119 S C 1.042 175.356 174.600 -0.477 0.000 0.960 119 S CA 0.021 57.571 58.200 -1.083 0.000 0.925 119 S CB -0.981 61.819 63.200 -0.667 0.000 0.775 119 S HN 0.507 nan 8.310 nan 0.000 0.525 120 N N 2.879 121.319 118.700 -0.434 0.000 3.124 120 N HA 0.174 4.914 4.740 0.001 0.000 0.284 120 N C -0.878 174.430 175.510 -0.336 0.000 1.209 120 N CA -0.022 52.628 53.050 -0.666 0.000 1.149 120 N CB -0.169 37.807 38.487 -0.852 0.000 1.434 120 N HN 0.533 nan 8.380 nan 0.000 0.529 121 E N 0.178 120.281 120.200 -0.161 0.000 2.202 121 E HA 0.669 5.019 4.350 0.001 0.000 0.272 121 E C -0.834 175.757 176.600 -0.015 0.000 0.951 121 E CA -0.986 55.402 56.400 -0.021 0.000 0.813 121 E CB 1.704 31.477 29.700 0.121 0.000 1.151 121 E HN 0.456 nan 8.360 nan 0.000 0.398 122 A N 1.836 124.653 122.820 -0.006 0.000 2.346 122 A HA 0.518 4.838 4.320 0.001 0.000 0.313 122 A C -0.469 177.112 177.584 -0.004 0.000 1.140 122 A CA -0.681 51.353 52.037 -0.005 0.000 0.826 122 A CB 1.016 20.010 19.000 -0.011 0.000 1.332 122 A HN 0.402 nan 8.150 nan 0.000 0.457 123 V N 0.946 120.854 119.914 -0.010 0.000 2.540 123 V HA 0.268 4.388 4.120 0.001 0.000 0.297 123 V C 1.284 177.365 176.094 -0.022 0.000 1.024 123 V CA 1.112 63.398 62.300 -0.022 0.000 1.105 123 V CB 0.746 32.556 31.823 -0.021 0.000 0.938 123 V HN 1.107 nan 8.190 nan 0.000 0.482 124 A N 5.743 128.541 122.820 -0.038 0.000 2.348 124 A HA 0.588 4.908 4.320 0.001 0.000 0.224 124 A C 0.177 177.743 177.584 -0.031 0.000 1.227 124 A CA 0.215 52.234 52.037 -0.030 0.000 0.885 124 A CB 0.004 18.978 19.000 -0.043 0.000 0.933 124 A HN 0.955 nan 8.150 nan 0.000 0.506 125 L N -2.955 118.246 121.223 -0.037 0.000 2.545 125 L HA 0.659 4.999 4.340 0.001 0.000 0.258 125 L C -0.366 176.488 176.870 -0.028 0.000 0.942 125 L CA -0.731 54.091 54.840 -0.031 0.000 0.855 125 L CB 0.968 43.004 42.059 -0.038 0.000 1.374 125 L HN 0.081 nan 8.230 nan 0.000 0.411 126 S N 1.925 117.613 115.700 -0.020 0.000 2.576 126 S HA 0.326 4.797 4.470 0.001 0.000 0.276 126 S C 1.124 175.713 174.600 -0.019 0.000 1.339 126 S CA -0.084 58.106 58.200 -0.017 0.000 1.039 126 S CB 0.890 64.083 63.200 -0.011 0.000 0.902 126 S HN 0.923 nan 8.310 nan 0.000 0.516 127 M N 1.756 121.345 119.600 -0.018 0.000 2.144 127 M HA -0.117 4.363 4.480 0.001 0.000 0.260 127 M C 1.499 177.790 176.300 -0.014 0.000 1.067 127 M CA 2.107 57.397 55.300 -0.018 0.000 1.095 127 M CB -1.386 31.206 32.600 -0.015 0.000 1.365 127 M HN 0.987 nan 8.290 nan 0.000 0.406 128 D N -0.282 120.111 120.400 -0.011 0.000 2.154 128 D HA -0.268 4.373 4.640 0.001 0.000 0.190 128 D C 1.586 177.880 176.300 -0.010 0.000 1.003 128 D CA 2.176 56.170 54.000 -0.009 0.000 0.849 128 D CB -0.386 40.410 40.800 -0.007 0.000 0.942 128 D HN 0.548 nan 8.370 nan 0.000 0.446 129 D N -1.458 118.934 120.400 -0.013 0.000 2.317 129 D HA 0.108 4.748 4.640 0.001 0.000 0.211 129 D C 1.778 178.067 176.300 -0.019 0.000 0.966 129 D CA 1.013 55.004 54.000 -0.014 0.000 0.876 129 D CB -0.186 40.606 40.800 -0.014 0.000 0.927 129 D HN 0.294 nan 8.370 nan 0.000 0.519 130 A N -0.335 122.472 122.820 -0.022 0.000 1.897 130 A HA -0.059 4.261 4.320 0.001 0.000 0.215 130 A C 2.394 179.966 177.584 -0.020 0.000 1.181 130 A CA 1.064 53.085 52.037 -0.027 0.000 0.620 130 A CB -0.630 18.351 19.000 -0.031 0.000 0.821 130 A HN 0.163 nan 8.150 nan 0.000 0.443 131 V N 0.172 120.077 119.914 -0.014 0.000 2.343 131 V HA -0.253 3.867 4.120 0.001 0.000 0.247 131 V C 2.629 178.718 176.094 -0.008 0.000 1.051 131 V CA 2.253 64.548 62.300 -0.009 0.000 1.036 131 V CB -0.798 31.022 31.823 -0.004 0.000 0.654 131 V HN 0.660 nan 8.190 nan 0.000 0.451 132 R N -0.250 120.245 120.500 -0.009 0.000 2.127 132 R HA -0.118 4.222 4.340 0.001 0.000 0.238 132 R C 1.944 178.237 176.300 -0.010 0.000 1.134 132 R CA 1.459 57.555 56.100 -0.008 0.000 0.975 132 R CB -0.178 30.118 30.300 -0.008 0.000 0.865 132 R HN 0.457 nan 8.270 nan 0.000 0.447 133 L N 0.610 121.824 121.223 -0.015 0.000 2.591 133 L HA 0.055 4.395 4.340 0.001 0.000 0.228 133 L C 0.240 177.098 176.870 -0.021 0.000 1.133 133 L CA -0.047 54.781 54.840 -0.020 0.000 0.880 133 L CB -0.142 41.901 42.059 -0.027 0.000 1.033 133 L HN 0.323 nan 8.230 nan 0.000 0.450 134 N N 0.108 118.798 118.700 -0.015 0.000 2.758 134 N HA -0.179 4.561 4.740 0.001 0.000 0.248 134 N C -0.172 175.326 175.510 -0.019 0.000 1.076 134 N CA 0.577 53.620 53.050 -0.012 0.000 0.696 134 N CB -1.105 37.377 38.487 -0.009 0.000 0.979 134 N HN 0.161 nan 8.380 nan 0.000 0.550 135 S N -0.642 115.043 115.700 -0.025 0.000 2.584 135 S HA 0.136 4.606 4.470 0.001 0.000 0.270 135 S C 1.483 176.066 174.600 -0.027 0.000 1.346 135 S CA -0.089 58.091 58.200 -0.034 0.000 1.018 135 S CB 1.081 64.257 63.200 -0.040 0.000 0.899 135 S HN 0.488 nan 8.310 nan 0.000 0.542 136 C N 1.381 120.660 119.300 -0.035 0.000 2.551 136 C HA 0.602 5.062 4.460 0.001 0.000 0.277 136 C C 1.168 176.143 174.990 -0.026 0.000 1.349 136 C CA 0.233 59.233 59.018 -0.030 0.000 1.750 136 C CB -1.270 26.446 27.740 -0.040 0.000 2.058 136 C HN 0.899 nan 8.230 nan 0.000 0.518 137 A N -0.267 122.531 122.820 -0.037 0.000 2.601 137 A HA 0.635 4.955 4.320 0.001 0.000 0.291 137 A C -1.210 176.345 177.584 -0.049 0.000 1.075 137 A CA -0.160 51.857 52.037 -0.034 0.000 0.671 137 A CB 0.573 19.558 19.000 -0.025 0.000 1.277 137 A HN 0.627 nan 8.150 nan 0.000 0.417 138 V N -1.822 118.064 119.914 -0.047 0.000 2.628 138 V HA 0.979 5.099 4.120 0.001 0.000 0.306 138 V C 0.049 176.103 176.094 -0.068 0.000 1.045 138 V CA -0.206 62.057 62.300 -0.062 0.000 0.905 138 V CB 1.084 32.874 31.823 -0.054 0.000 0.997 138 V HN 2.249 nan 8.190 nan 0.000 0.436 139 A N 3.052 125.817 122.820 -0.092 0.000 2.365 139 A HA 1.062 5.383 4.320 0.001 0.000 0.318 139 A C -0.126 177.387 177.584 -0.119 0.000 1.091 139 A CA -0.157 51.822 52.037 -0.098 0.000 0.763 139 A CB 1.640 20.576 19.000 -0.107 0.000 1.248 139 A HN 2.400 nan 8.150 nan 0.000 0.442 140 A N 1.420 124.179 122.820 -0.102 0.000 2.587 140 A HA 0.724 5.044 4.320 0.001 0.000 0.293 140 A C -1.133 176.391 177.584 -0.101 0.000 1.087 140 A CA -0.633 51.342 52.037 -0.103 0.000 0.692 140 A CB 1.192 20.148 19.000 -0.074 0.000 1.291 140 A HN 0.717 nan 8.150 nan 0.000 0.407 141 Q N 0.297 120.034 119.800 -0.104 0.000 2.259 141 Q HA 0.452 4.792 4.340 0.001 0.000 0.249 141 Q C -0.672 175.194 176.000 -0.222 0.000 0.914 141 Q CA -0.375 55.297 55.803 -0.220 0.000 0.904 141 Q CB 2.039 30.565 28.738 -0.354 0.000 1.213 141 Q HN 0.713 nan 8.270 nan 0.000 0.428 142 V N 3.546 123.296 119.914 -0.273 0.000 2.459 142 V HA 0.348 4.469 4.120 0.001 0.000 0.295 142 V C -1.535 174.408 176.094 -0.251 0.000 1.029 142 V CA -0.500 61.708 62.300 -0.154 0.000 0.874 142 V CB 0.870 32.657 31.823 -0.061 0.000 0.985 142 V HN 0.694 nan 8.190 nan 0.000 0.438 143 Y N 6.932 127.291 120.300 0.099 0.000 2.902 143 Y HA 0.477 5.027 4.550 0.000 0.000 0.353 143 Y C 0.484 176.467 175.900 0.139 0.000 1.116 143 Y CA -1.031 57.148 58.100 0.132 0.000 1.222 143 Y CB 0.362 38.892 38.460 0.117 0.000 1.302 143 Y HN 0.392 nan 8.280 nan 0.000 0.590 144 I N 1.599 122.312 120.570 0.237 0.000 2.668 144 I HA 0.039 4.209 4.170 0.001 0.000 0.285 144 I C 1.398 177.685 176.117 0.284 0.000 1.168 144 I CA 0.863 62.282 61.300 0.198 0.000 1.424 144 I CB -0.032 38.008 38.000 0.065 0.000 1.377 144 I HN 0.860 nan 8.210 nan 0.000 0.560 145 G N 4.604 113.522 108.800 0.197 0.000 2.217 145 G HA2 -0.239 3.721 3.960 0.001 0.000 0.246 145 G HA3 -0.239 3.721 3.960 0.001 0.000 0.246 145 G C 0.501 175.465 174.900 0.108 0.000 0.990 145 G CA 0.301 45.493 45.100 0.153 0.000 0.627 145 G HN 0.583 nan 8.290 nan 0.000 0.522 146 S N -0.505 115.282 115.700 0.144 0.000 2.686 146 S HA 0.484 4.954 4.470 0.001 0.000 0.270 146 S C 1.208 175.831 174.600 0.038 0.000 1.194 146 S CA 0.262 58.516 58.200 0.090 0.000 0.990 146 S CB 1.757 65.022 63.200 0.109 0.000 1.029 146 S HN 0.412 nan 8.310 nan 0.000 0.560 147 E N -0.323 119.864 120.200 -0.022 0.000 2.077 147 E HA -0.161 4.189 4.350 0.001 0.000 0.193 147 E C -0.081 176.357 176.600 -0.270 0.000 0.989 147 E CA 1.296 57.594 56.400 -0.169 0.000 0.800 147 E CB -0.068 29.483 29.700 -0.247 0.000 0.746 147 E HN 0.699 nan 8.360 nan 0.000 0.452 148 Y N 0.796 121.094 120.300 -0.002 0.000 2.811 148 Y HA 0.135 4.685 4.550 0.001 0.000 0.330 148 Y C 1.514 177.473 175.900 0.098 0.000 1.081 148 Y CA -0.134 57.986 58.100 0.034 0.000 1.408 148 Y CB 0.089 38.542 38.460 -0.011 0.000 1.235 148 Y HN 0.162 nan 8.280 nan 0.000 0.529 149 E N 0.193 120.510 120.200 0.195 0.000 2.058 149 E HA -0.350 4.000 4.350 0.001 0.000 0.194 149 E C 1.719 178.436 176.600 0.195 0.000 0.997 149 E CA 1.922 58.446 56.400 0.206 0.000 0.801 149 E CB -0.079 29.714 29.700 0.155 0.000 0.746 149 E HN 0.715 nan 8.360 nan 0.000 0.450 150 H N 0.032 119.155 119.070 0.089 0.000 2.319 150 H HA -0.181 4.375 4.556 0.000 0.000 0.297 150 H C 2.199 177.582 175.328 0.091 0.000 1.097 150 H CA 2.475 58.566 56.048 0.072 0.000 1.285 150 H CB -0.120 29.670 29.762 0.047 0.000 1.368 150 H HN 0.136 nan 8.280 nan 0.000 0.495 151 Q N 0.388 120.289 119.800 0.168 0.000 2.079 151 Q HA -0.130 4.210 4.340 0.001 0.000 0.200 151 Q C 2.629 178.666 176.000 0.062 0.000 0.974 151 Q CA 2.098 57.964 55.803 0.106 0.000 0.840 151 Q CB -0.582 28.279 28.738 0.205 0.000 0.898 151 Q HN 0.596 nan 8.270 nan 0.000 0.430 152 S N -0.531 115.249 115.700 0.134 0.000 2.383 152 S HA -0.160 4.311 4.470 0.001 0.000 0.229 152 S C 1.988 176.613 174.600 0.042 0.000 1.030 152 S CA 1.406 59.687 58.200 0.134 0.000 1.002 152 S CB -0.663 62.699 63.200 0.271 0.000 0.829 152 S HN 0.465 nan 8.310 nan 0.000 0.467 153 I N 1.682 122.255 120.570 0.004 0.000 2.315 153 I HA -0.117 4.053 4.170 0.001 0.000 0.248 153 I C 2.670 178.738 176.117 -0.082 0.000 1.117 153 I CA 1.165 62.438 61.300 -0.045 0.000 1.404 153 I CB -0.296 37.671 38.000 -0.056 0.000 1.071 153 I HN 0.259 nan 8.210 nan 0.000 0.419 154 K N 0.769 121.088 120.400 -0.135 0.000 2.103 154 K HA -0.181 4.139 4.320 0.001 0.000 0.207 154 K C 1.865 178.433 176.600 -0.054 0.000 1.048 154 K CA 1.454 57.672 56.287 -0.115 0.000 0.930 154 K CB -0.308 32.109 32.500 -0.139 0.000 0.716 154 K HN 0.296 nan 8.250 nan 0.000 0.444 155 N N 1.149 119.830 118.700 -0.031 0.000 2.069 155 N HA -0.161 4.579 4.740 0.001 0.000 0.191 155 N C 1.702 177.194 175.510 -0.029 0.000 1.031 155 N CA 1.127 54.165 53.050 -0.020 0.000 0.852 155 N CB -0.255 38.230 38.487 -0.003 0.000 1.018 155 N HN 0.099 nan 8.380 nan 0.000 0.423 156 I N 1.265 121.816 120.570 -0.032 0.000 2.226 156 I HA -0.171 4.000 4.170 0.001 0.000 0.245 156 I C 2.209 178.306 176.117 -0.033 0.000 1.100 156 I CA 0.748 62.027 61.300 -0.034 0.000 1.374 156 I CB -1.033 36.946 38.000 -0.035 0.000 1.057 156 I HN 0.089 nan 8.210 nan 0.000 0.413 157 I N 0.442 120.990 120.570 -0.037 0.000 2.208 157 I HA -0.362 3.808 4.170 0.001 0.000 0.245 157 I C 2.731 178.832 176.117 -0.026 0.000 1.097 157 I CA 1.554 62.834 61.300 -0.033 0.000 1.363 157 I CB -0.416 37.560 38.000 -0.041 0.000 1.051 157 I HN 0.360 nan 8.210 nan 0.000 0.413 158 Q N 1.148 120.932 119.800 -0.027 0.000 2.079 158 Q HA -0.184 4.156 4.340 0.001 0.000 0.200 158 Q C 2.350 178.338 176.000 -0.020 0.000 0.974 158 Q CA 1.428 57.219 55.803 -0.021 0.000 0.840 158 Q CB 0.006 28.732 28.738 -0.019 0.000 0.898 158 Q HN 0.519 nan 8.270 nan 0.000 0.430 159 L N -0.169 121.040 121.223 -0.025 0.000 2.093 159 L HA -0.134 4.206 4.340 0.001 0.000 0.208 159 L C 2.373 179.229 176.870 -0.022 0.000 1.085 159 L CA 0.500 55.324 54.840 -0.026 0.000 0.755 159 L CB -0.246 41.793 42.059 -0.032 0.000 0.904 159 L HN 0.119 nan 8.230 nan 0.000 0.435 160 V N -0.395 119.506 119.914 -0.021 0.000 2.307 160 V HA -0.270 3.850 4.120 0.001 0.000 0.245 160 V C 2.137 178.222 176.094 -0.015 0.000 1.045 160 V CA 1.790 64.079 62.300 -0.018 0.000 1.024 160 V CB -0.467 31.345 31.823 -0.019 0.000 0.651 160 V HN 0.403 nan 8.190 nan 0.000 0.449 161 D N 0.539 120.931 120.400 -0.015 0.000 2.116 161 D HA -0.178 4.463 4.640 0.001 0.000 0.193 161 D C 2.188 178.482 176.300 -0.010 0.000 0.998 161 D CA 1.888 55.882 54.000 -0.011 0.000 0.836 161 D CB -0.284 40.510 40.800 -0.011 0.000 0.951 161 D HN 0.451 nan 8.370 nan 0.000 0.449 162 A N 0.415 123.228 122.820 -0.012 0.000 1.929 162 A HA 0.054 4.375 4.320 0.001 0.000 0.216 162 A C 2.352 179.930 177.584 -0.010 0.000 1.176 162 A CA 1.854 53.885 52.037 -0.010 0.000 0.628 162 A CB -0.836 18.157 19.000 -0.012 0.000 0.816 162 A HN 0.303 nan 8.150 nan 0.000 0.444 163 G N -1.086 107.707 108.800 -0.012 0.000 2.422 163 G HA2 -0.118 3.843 3.960 0.001 0.000 0.218 163 G HA3 -0.118 3.843 3.960 0.001 0.000 0.218 163 G C 1.411 176.307 174.900 -0.007 0.000 1.140 163 G CA 1.031 46.124 45.100 -0.011 0.000 0.775 163 G HN 0.323 nan 8.290 nan 0.000 0.545 164 M N 0.594 120.190 119.600 -0.007 0.000 2.296 164 M HA 0.073 4.553 4.480 0.001 0.000 0.265 164 M C 2.202 178.500 176.300 -0.002 0.000 1.064 164 M CA 0.830 56.127 55.300 -0.005 0.000 1.109 164 M CB -0.624 31.973 32.600 -0.007 0.000 1.396 164 M HN 0.224 nan 8.290 nan 0.000 0.430 165 K N -0.690 119.708 120.400 -0.003 0.000 2.283 165 K HA -0.017 4.304 4.320 0.001 0.000 0.202 165 K C 1.644 178.246 176.600 0.002 0.000 1.048 165 K CA 0.791 57.078 56.287 -0.001 0.000 0.948 165 K CB 0.311 32.810 32.500 -0.002 0.000 0.742 165 K HN 0.164 nan 8.250 nan 0.000 0.458 166 V N -0.749 119.166 119.914 0.002 0.000 3.485 166 V HA 0.138 4.259 4.120 0.001 0.000 0.280 166 V C 0.685 176.785 176.094 0.011 0.000 1.495 166 V CA 0.564 62.867 62.300 0.006 0.000 1.018 166 V CB 1.078 32.902 31.823 0.002 0.000 0.818 166 V HN 0.482 nan 8.190 nan 0.000 0.436 167 G N 1.396 110.200 108.800 0.007 0.000 2.149 167 G HA2 -0.282 3.678 3.960 0.001 0.000 0.235 167 G HA3 -0.282 3.678 3.960 0.001 0.000 0.235 167 G C -0.119 174.782 174.900 0.002 0.000 1.018 167 G CA 0.500 45.604 45.100 0.008 0.000 0.728 167 G HN 0.387 nan 8.290 nan 0.000 0.508 168 M N 1.461 121.060 119.600 -0.002 0.000 2.088 168 M HA 0.591 5.071 4.480 0.001 0.000 0.346 168 M C -2.228 174.068 176.300 -0.007 0.000 1.111 168 M CA -2.712 52.584 55.300 -0.006 0.000 1.017 168 M CB 1.190 33.784 32.600 -0.010 0.000 1.568 168 M HN -0.043 nan 8.290 nan 0.000 0.445 169 P HA 0.191 nan 4.420 nan 0.000 0.269 169 P C -1.069 176.229 177.300 -0.004 0.000 1.209 169 P CA -0.156 62.946 63.100 0.004 0.000 0.776 169 P CB 0.447 32.162 31.700 0.026 0.000 0.876 170 T N 2.834 117.385 114.554 -0.005 0.000 2.807 170 T HA 0.532 4.882 4.350 0.001 0.000 0.279 170 T C -0.182 174.511 174.700 -0.012 0.000 0.993 170 T CA -0.441 61.650 62.100 -0.016 0.000 0.970 170 T CB 0.652 69.507 68.868 -0.022 0.000 0.950 170 T HN 0.360 nan 8.240 nan 0.000 0.441 171 M N 3.494 123.080 119.600 -0.023 0.000 2.149 171 M HA 0.685 5.165 4.480 0.001 0.000 0.342 171 M C -0.688 175.588 176.300 -0.041 0.000 1.068 171 M CA -0.760 54.528 55.300 -0.021 0.000 0.991 171 M CB 0.580 33.166 32.600 -0.023 0.000 1.596 171 M HN 0.678 nan 8.290 nan 0.000 0.439 172 A N 5.347 128.144 122.820 -0.038 0.000 2.274 172 A HA 0.652 4.972 4.320 0.001 0.000 0.309 172 A C -0.931 176.617 177.584 -0.060 0.000 1.226 172 A CA -0.619 51.387 52.037 -0.051 0.000 0.853 172 A CB 0.654 19.628 19.000 -0.044 0.000 1.146 172 A HN 0.674 nan 8.150 nan 0.000 0.518 173 V N 2.777 122.643 119.914 -0.081 0.000 2.398 173 V HA 0.405 4.525 4.120 0.001 0.000 0.286 173 V C 0.694 176.734 176.094 -0.091 0.000 1.026 173 V CA -0.223 62.023 62.300 -0.090 0.000 0.868 173 V CB 1.598 33.364 31.823 -0.095 0.000 0.982 173 V HN 0.975 nan 8.190 nan 0.000 0.443 174 T N 1.563 116.101 114.554 -0.026 0.000 2.855 174 T HA 0.483 4.833 4.350 0.001 0.000 0.290 174 T C 0.469 175.285 174.700 0.193 0.000 0.941 174 T CA -0.219 61.934 62.100 0.088 0.000 1.030 174 T CB 0.303 69.311 68.868 0.233 0.000 0.935 174 T HN 0.864 nan 8.240 nan 0.000 0.564 175 G N 2.382 111.164 108.800 -0.030 0.000 2.420 175 G HA2 0.563 4.523 3.960 0.001 0.000 0.284 175 G HA3 0.563 4.523 3.960 0.001 0.000 0.284 175 G C -0.435 174.623 174.900 0.263 0.000 1.177 175 G CA -0.647 44.471 45.100 0.031 0.000 0.841 175 G HN 0.728 nan 8.290 nan 0.000 0.527 182 R N 4.668 125.043 120.500 -0.208 0.000 2.937 182 R HA 0.487 4.827 4.340 0.001 0.000 0.264 182 R C -0.560 175.741 176.300 0.001 0.000 1.334 182 R CA -0.555 55.434 56.100 -0.184 0.000 1.516 182 R CB 0.352 30.706 30.300 0.090 0.000 1.187 182 R HN 0.820 nan 8.270 nan 0.000 0.609 183 D N -0.665 119.698 120.400 -0.062 0.000 2.506 183 D HA -0.021 4.619 4.640 0.001 0.000 0.254 183 D C 0.630 177.023 176.300 0.155 0.000 1.089 183 D CA -0.771 53.269 54.000 0.066 0.000 1.050 183 D CB 0.736 41.551 40.800 0.025 0.000 1.221 183 D HN 0.035 nan 8.370 nan 0.000 0.589 184 Q N 0.273 120.161 119.800 0.146 0.000 2.050 184 Q HA -0.206 4.134 4.340 0.001 0.000 0.202 184 Q C 2.020 178.083 176.000 0.105 0.000 0.980 184 Q CA 1.736 57.631 55.803 0.154 0.000 0.840 184 Q CB -0.122 28.669 28.738 0.089 0.000 0.898 184 Q HN 0.699 nan 8.270 nan 0.000 0.424 185 R N -0.952 119.586 120.500 0.062 0.000 2.120 185 R HA -0.186 4.155 4.340 0.001 0.000 0.234 185 R C 2.214 178.525 176.300 0.019 0.000 1.123 185 R CA 1.524 57.644 56.100 0.033 0.000 0.975 185 R CB -1.078 29.238 30.300 0.026 0.000 0.866 185 R HN 0.305 nan 8.270 nan 0.000 0.446 186 Y N 1.284 121.520 120.300 -0.106 0.000 2.109 186 Y HA -0.117 4.433 4.550 0.000 0.000 0.285 186 Y C 1.781 177.589 175.900 -0.153 0.000 1.131 186 Y CA 1.368 59.351 58.100 -0.196 0.000 1.121 186 Y CB -0.413 37.815 38.460 -0.387 0.000 0.987 186 Y HN -0.095 nan 8.280 nan 0.000 0.495 187 F N 0.146 120.074 119.950 -0.036 0.000 2.216 187 F HA -0.184 4.344 4.527 0.001 0.000 0.300 187 F C 2.693 178.400 175.800 -0.155 0.000 1.085 187 F CA 1.539 59.473 58.000 -0.111 0.000 1.326 187 F CB -1.205 37.854 39.000 0.099 0.000 1.027 187 F HN 0.008 nan 8.300 nan 0.000 0.497 188 S N 0.335 116.061 115.700 0.043 0.000 2.359 188 S HA -0.206 4.264 4.470 0.001 0.000 0.224 188 S C 2.068 176.620 174.600 -0.080 0.000 1.035 188 S CA 1.341 59.524 58.200 -0.028 0.000 1.018 188 S CB -0.689 62.495 63.200 -0.026 0.000 0.876 188 S HN 0.293 nan 8.310 nan 0.000 0.448 189 L N 1.786 122.928 121.223 -0.136 0.000 1.989 189 L HA -0.074 4.266 4.340 0.001 0.000 0.211 189 L C 2.370 179.134 176.870 -0.176 0.000 1.071 189 L CA 2.178 56.925 54.840 -0.155 0.000 0.749 189 L CB -1.167 40.780 42.059 -0.186 0.000 0.890 189 L HN 0.246 nan 8.230 nan 0.000 0.431 190 A N -1.128 121.519 122.820 -0.289 0.000 1.858 190 A HA -0.239 4.081 4.320 0.001 0.000 0.216 190 A C 2.374 179.908 177.584 -0.085 0.000 1.190 190 A CA 2.790 54.704 52.037 -0.206 0.000 0.617 190 A CB -1.507 17.338 19.000 -0.258 0.000 0.827 190 A HN 0.648 nan 8.150 nan 0.000 0.443 191 T N -1.922 112.602 114.554 -0.049 0.000 2.746 191 T HA -0.212 4.138 4.350 0.001 0.000 0.267 191 T C 1.976 176.645 174.700 -0.052 0.000 1.039 191 T CA 1.691 63.768 62.100 -0.038 0.000 1.142 191 T CB -0.310 68.536 68.868 -0.036 0.000 0.866 191 T HN 0.383 nan 8.240 nan 0.000 0.444 192 R N 1.298 121.762 120.500 -0.059 0.000 2.092 192 R HA 0.201 4.541 4.340 0.001 0.000 0.231 192 R C 2.372 178.644 176.300 -0.047 0.000 1.119 192 R CA 1.241 57.309 56.100 -0.054 0.000 0.970 192 R CB -1.002 29.266 30.300 -0.054 0.000 0.864 192 R HN 0.589 nan 8.270 nan 0.000 0.440 193 I N 0.271 120.811 120.570 -0.050 0.000 2.226 193 I HA -0.235 3.935 4.170 0.001 0.000 0.245 193 I C 2.257 178.353 176.117 -0.035 0.000 1.100 193 I CA 1.340 62.617 61.300 -0.039 0.000 1.374 193 I CB -0.478 37.499 38.000 -0.039 0.000 1.057 193 I HN 0.320 nan 8.210 nan 0.000 0.413 194 A N 0.773 123.570 122.820 -0.038 0.000 1.902 194 A HA -0.170 4.150 4.320 0.001 0.000 0.217 194 A C 2.539 180.103 177.584 -0.033 0.000 1.181 194 A CA 1.904 53.920 52.037 -0.035 0.000 0.623 194 A CB -0.802 18.176 19.000 -0.037 0.000 0.818 194 A HN 0.437 nan 8.150 nan 0.000 0.443 195 A N -0.501 122.298 122.820 -0.036 0.000 1.898 195 A HA -0.136 4.184 4.320 0.001 0.000 0.216 195 A C 1.953 179.518 177.584 -0.031 0.000 1.181 195 A CA 1.999 54.015 52.037 -0.035 0.000 0.620 195 A CB -0.507 18.468 19.000 -0.042 0.000 0.819 195 A HN 0.559 nan 8.150 nan 0.000 0.442 196 E N -0.776 119.405 120.200 -0.031 0.000 2.118 196 E HA -0.168 4.182 4.350 0.001 0.000 0.195 196 E C 1.943 178.530 176.600 -0.023 0.000 0.992 196 E CA 1.495 57.879 56.400 -0.026 0.000 0.804 196 E CB -0.168 29.516 29.700 -0.026 0.000 0.741 196 E HN 0.446 nan 8.360 nan 0.000 0.458 197 M N -1.700 117.886 119.600 -0.024 0.000 2.394 197 M HA 0.112 4.593 4.480 0.001 0.000 0.264 197 M C 1.516 177.803 176.300 -0.022 0.000 1.073 197 M CA 1.516 56.802 55.300 -0.023 0.000 1.111 197 M CB 0.124 32.708 32.600 -0.027 0.000 1.401 197 M HN 0.380 nan 8.290 nan 0.000 0.448 198 G N -0.977 107.810 108.800 -0.023 0.000 2.370 198 G HA2 0.012 3.972 3.960 0.001 0.000 0.174 198 G HA3 0.012 3.972 3.960 0.001 0.000 0.174 198 G C 0.242 175.130 174.900 -0.020 0.000 1.002 198 G CA -0.125 44.963 45.100 -0.020 0.000 0.730 198 G HN 0.692 nan 8.290 nan 0.000 0.497 199 A N 0.183 122.990 122.820 -0.022 0.000 2.546 199 A HA 0.545 4.865 4.320 0.001 0.000 0.243 199 A C 1.207 178.782 177.584 -0.015 0.000 1.063 199 A CA 1.190 53.215 52.037 -0.019 0.000 0.757 199 A CB 0.383 19.369 19.000 -0.024 0.000 0.991 199 A HN 0.364 nan 8.150 nan 0.000 0.503 200 Q N 0.973 120.771 119.800 -0.004 0.000 2.354 200 Q HA 0.289 4.629 4.340 0.001 0.000 0.203 200 Q C -0.185 175.823 176.000 0.014 0.000 0.933 200 Q CA 0.950 56.754 55.803 0.002 0.000 0.901 200 Q CB 0.199 28.946 28.738 0.016 0.000 1.007 200 Q HN 0.794 nan 8.270 nan 0.000 0.495 201 I N 0.512 121.102 120.570 0.033 0.000 2.569 201 I HA 0.354 4.524 4.170 0.001 0.000 0.296 201 I C -0.852 175.278 176.117 0.022 0.000 1.028 201 I CA -1.018 60.319 61.300 0.062 0.000 1.082 201 I CB 2.067 40.152 38.000 0.142 0.000 1.264 201 I HN -0.103 nan 8.210 nan 0.000 0.429 202 I N 4.712 125.290 120.570 0.014 0.000 2.465 202 I HA 0.388 4.559 4.170 0.001 0.000 0.291 202 I C -0.356 175.753 176.117 -0.013 0.000 1.014 202 I CA -0.646 60.646 61.300 -0.013 0.000 1.093 202 I CB 1.828 39.809 38.000 -0.032 0.000 1.267 202 I HN 0.600 nan 8.210 nan 0.000 0.431 203 K N 4.305 124.680 120.400 -0.042 0.000 2.323 203 K HA 0.655 4.975 4.320 0.001 0.000 0.259 203 K C -0.883 175.635 176.600 -0.137 0.000 0.947 203 K CA -0.136 56.105 56.287 -0.076 0.000 0.819 203 K CB 2.186 34.633 32.500 -0.088 0.000 1.109 203 K HN 0.769 nan 8.250 nan 0.000 0.429 204 T N 1.925 116.371 114.554 -0.180 0.000 2.654 204 T HA 0.440 4.790 4.350 0.001 0.000 0.289 204 T C -1.529 172.912 174.700 -0.432 0.000 1.062 204 T CA -0.499 61.430 62.100 -0.286 0.000 1.041 204 T CB 0.409 69.155 68.868 -0.203 0.000 1.417 204 T HN 0.412 nan 8.240 nan 0.000 0.510 205 Y N 0.423 120.464 120.300 -0.431 0.000 2.419 205 Y HA 0.554 5.105 4.550 0.000 0.000 0.328 205 Y C -0.202 175.599 175.900 -0.164 0.000 1.162 205 Y CA -0.630 57.303 58.100 -0.278 0.000 1.174 205 Y CB 0.808 39.099 38.460 -0.283 0.000 1.228 205 Y HN 0.613 nan 8.280 nan 0.000 0.473 206 Y N 1.427 121.707 120.300 -0.033 0.000 2.346 206 Y HA 0.484 5.035 4.550 0.001 0.000 0.330 206 Y C -0.798 175.102 175.900 0.000 0.000 1.178 206 Y CA -0.562 57.397 58.100 -0.235 0.000 1.331 206 Y CB 0.549 38.779 38.460 -0.383 0.000 1.253 206 Y HN 0.334 nan 8.280 nan 0.000 0.529 207 V N 6.453 125.863 119.914 -0.839 0.000 2.680 207 V HA 0.169 4.289 4.120 0.001 0.000 0.309 207 V C 0.674 176.350 176.094 -0.696 0.000 1.052 207 V CA -0.820 61.208 62.300 -0.453 0.000 0.908 207 V CB 1.871 33.703 31.823 0.014 0.000 1.001 207 V HN 0.875 nan 8.190 nan 0.000 0.431 208 E N 2.648 122.690 120.200 -0.262 0.000 2.086 208 E HA -0.184 4.166 4.350 0.001 0.000 0.200 208 E C 0.454 177.026 176.600 -0.048 0.000 1.012 208 E CA 1.464 57.812 56.400 -0.088 0.000 0.812 208 E CB 0.028 29.733 29.700 0.009 0.000 0.743 208 E HN 0.769 nan 8.360 nan 0.000 0.453 209 K N -2.551 117.831 120.400 -0.030 0.000 2.464 209 K HA 0.558 4.878 4.320 0.001 0.000 0.253 209 K C 0.462 177.086 176.600 0.040 0.000 0.933 209 K CA -0.252 56.049 56.287 0.023 0.000 0.801 209 K CB 2.340 34.863 32.500 0.037 0.000 1.271 209 K HN 0.021 nan 8.250 nan 0.000 0.430 210 G N 1.594 110.433 108.800 0.066 0.000 2.195 210 G HA2 -0.321 3.639 3.960 0.001 0.000 0.224 210 G HA3 -0.321 3.639 3.960 0.001 0.000 0.224 210 G C 0.394 175.338 174.900 0.075 0.000 0.990 210 G CA 0.160 45.297 45.100 0.062 0.000 0.639 210 G HN 0.639 nan 8.290 nan 0.000 0.514 211 F N 1.731 121.650 119.950 -0.052 0.000 2.120 211 F HA -0.059 4.468 4.527 0.000 0.000 0.300 211 F C 2.393 178.198 175.800 0.009 0.000 1.095 211 F CA 2.712 60.686 58.000 -0.043 0.000 1.249 211 F CB -0.073 38.877 39.000 -0.083 0.000 0.995 211 F HN 0.421 nan 8.300 nan 0.000 0.480 212 E N -0.358 119.882 120.200 0.067 0.000 2.171 212 E HA -0.266 4.084 4.350 0.001 0.000 0.197 212 E C 2.218 178.750 176.600 -0.114 0.000 0.997 212 E CA 1.453 57.843 56.400 -0.017 0.000 0.810 212 E CB -0.166 29.563 29.700 0.049 0.000 0.738 212 E HN 0.489 nan 8.360 nan 0.000 0.467 213 R N 0.187 120.631 120.500 -0.093 0.000 2.115 213 R HA -0.015 4.325 4.340 0.001 0.000 0.226 213 R C 2.351 178.567 176.300 -0.141 0.000 1.100 213 R CA 0.740 56.787 56.100 -0.088 0.000 0.980 213 R CB -0.131 30.144 30.300 -0.041 0.000 0.875 213 R HN 0.186 nan 8.270 nan 0.000 0.445 214 I N 0.120 120.554 120.570 -0.226 0.000 2.179 214 I HA -0.272 3.898 4.170 0.001 0.000 0.242 214 I C 2.127 178.055 176.117 -0.314 0.000 1.088 214 I CA 1.247 62.381 61.300 -0.276 0.000 1.357 214 I CB -0.375 37.390 38.000 -0.393 0.000 1.051 214 I HN -0.029 nan 8.210 nan 0.000 0.409 215 V N 1.234 120.885 119.914 -0.437 0.000 2.261 215 V HA -0.301 3.820 4.120 0.001 0.000 0.246 215 V C 2.768 178.757 176.094 -0.175 0.000 1.047 215 V CA 2.108 64.227 62.300 -0.301 0.000 1.015 215 V CB -1.074 30.581 31.823 -0.280 0.000 0.642 215 V HN 0.507 nan 8.190 nan 0.000 0.446 216 A N 0.392 123.124 122.820 -0.145 0.000 1.972 216 A HA -0.089 4.231 4.320 0.001 0.000 0.219 216 A C 2.267 179.799 177.584 -0.087 0.000 1.169 216 A CA 1.883 53.862 52.037 -0.097 0.000 0.635 216 A CB -0.975 17.980 19.000 -0.074 0.000 0.810 216 A HN 0.578 nan 8.150 nan 0.000 0.446 217 G N -2.056 106.687 108.800 -0.095 0.000 2.813 217 G HA2 0.157 4.118 3.960 0.001 0.000 0.209 217 G HA3 0.157 4.118 3.960 0.001 0.000 0.209 217 G C 0.485 175.338 174.900 -0.077 0.000 1.150 217 G CA 0.730 45.785 45.100 -0.076 0.000 0.785 217 G HN 0.531 nan 8.290 nan 0.000 0.535 218 C N 1.495 120.739 119.300 -0.094 0.000 2.273 218 C HA 0.606 5.066 4.460 0.001 0.000 0.328 218 C C -1.145 173.796 174.990 -0.081 0.000 1.275 218 C CA -2.036 56.931 59.018 -0.086 0.000 1.704 218 C CB 1.566 29.244 27.740 -0.102 0.000 2.326 218 C HN 0.178 nan 8.230 nan 0.000 0.517 219 P HA 0.012 nan 4.420 nan 0.000 0.233 219 P C 0.211 177.467 177.300 -0.073 0.000 1.167 219 P CA 0.919 63.980 63.100 -0.064 0.000 0.770 219 P CB -0.196 31.474 31.700 -0.050 0.000 0.837 220 V N -6.244 113.623 119.914 -0.079 0.000 3.158 220 V HA 0.712 4.832 4.120 0.001 0.000 0.315 220 V C -2.951 173.071 176.094 -0.120 0.000 1.148 220 V CA -3.361 58.882 62.300 -0.095 0.000 1.042 220 V CB 0.985 32.766 31.823 -0.070 0.000 1.101 220 V HN -0.363 nan 8.190 nan 0.000 0.448 221 P HA 0.340 nan 4.420 nan 0.000 0.265 221 P C -0.699 176.555 177.300 -0.077 0.000 1.193 221 P CA 0.474 63.446 63.100 -0.213 0.000 0.765 221 P CB 0.218 31.616 31.700 -0.503 0.000 0.823 222 I N 2.775 123.321 120.570 -0.040 0.000 2.441 222 I HA 0.357 4.528 4.170 0.001 0.000 0.295 222 I C -0.348 175.817 176.117 0.081 0.000 0.994 222 I CA -0.938 60.369 61.300 0.012 0.000 1.144 222 I CB 2.035 40.020 38.000 -0.024 0.000 1.314 222 I HN -0.020 nan 8.210 nan 0.000 0.445 223 V N 6.483 126.444 119.914 0.078 0.000 2.604 223 V HA 0.469 4.589 4.120 0.001 0.000 0.305 223 V C -0.175 175.933 176.094 0.023 0.000 1.043 223 V CA -0.675 61.667 62.300 0.070 0.000 0.888 223 V CB 2.293 34.154 31.823 0.064 0.000 0.995 223 V HN 0.549 nan 8.190 nan 0.000 0.429 224 I N 2.094 122.670 120.570 0.010 0.000 2.488 224 I HA 0.909 5.079 4.170 0.001 0.000 0.299 224 I C 0.329 176.385 176.117 -0.103 0.000 0.984 224 I CA -0.408 60.865 61.300 -0.045 0.000 1.250 224 I CB 1.638 39.615 38.000 -0.039 0.000 1.389 224 I HN 0.620 nan 8.210 nan 0.000 0.488 225 A N 4.090 126.786 122.820 -0.207 0.000 2.371 225 A HA 0.530 4.850 4.320 0.001 0.000 0.257 225 A C 1.294 178.856 177.584 -0.036 0.000 1.089 225 A CA 0.091 52.021 52.037 -0.178 0.000 0.794 225 A CB 0.589 19.330 19.000 -0.431 0.000 1.029 225 A HN 1.073 nan 8.150 nan 0.000 0.488 226 G N 0.866 109.676 108.800 0.016 0.000 2.422 226 G HA2 0.378 4.338 3.960 0.001 0.000 0.218 226 G HA3 0.378 4.338 3.960 0.001 0.000 0.218 226 G C 1.184 176.135 174.900 0.086 0.000 1.146 226 G CA 0.999 46.117 45.100 0.030 0.000 0.769 226 G HN 2.369 nan 8.290 nan 0.000 0.547 227 G N -0.199 108.706 108.800 0.175 0.000 2.782 227 G HA2 -0.137 3.823 3.960 0.001 0.000 0.228 227 G HA3 -0.137 3.823 3.960 0.001 0.000 0.228 227 G C 0.113 175.087 174.900 0.123 0.000 1.372 227 G CA 0.020 45.258 45.100 0.230 0.000 0.862 227 G HN 1.071 nan 8.290 nan 0.000 0.547 228 K N -0.130 120.330 120.400 0.100 0.000 2.344 228 K HA 0.460 4.780 4.320 0.001 0.000 0.260 228 K C 0.526 177.132 176.600 0.009 0.000 0.988 228 K CA 0.184 56.502 56.287 0.051 0.000 0.909 228 K CB 0.474 33.000 32.500 0.045 0.000 0.968 228 K HN 0.588 nan 8.250 nan 0.000 0.505 229 K N 1.761 122.150 120.400 -0.018 0.000 2.484 229 K HA 0.080 4.401 4.320 0.001 0.000 0.280 229 K C -0.940 175.644 176.600 -0.027 0.000 1.013 229 K CA 0.388 56.649 56.287 -0.042 0.000 1.029 229 K CB 0.093 32.567 32.500 -0.044 0.000 0.902 229 K HN 0.600 nan 8.250 nan 0.000 0.481 230 L N 5.501 126.701 121.223 -0.039 0.000 2.309 230 L HA 0.538 4.879 4.340 0.001 0.000 0.261 230 L C -2.151 174.690 176.870 -0.047 0.000 1.021 230 L CA -2.849 51.969 54.840 -0.037 0.000 0.823 230 L CB 2.025 44.060 42.059 -0.040 0.000 1.366 230 L HN 0.571 nan 8.230 nan 0.000 0.423 231 P HA 0.022 nan 4.420 nan 0.000 0.264 231 P C -0.096 177.144 177.300 -0.100 0.000 1.193 231 P CA 0.097 63.164 63.100 -0.055 0.000 0.763 231 P CB 0.639 32.300 31.700 -0.065 0.000 0.810 232 E N 2.289 122.427 120.200 -0.104 0.000 2.136 232 E HA -0.261 4.089 4.350 0.001 0.000 0.202 232 E C 1.902 178.373 176.600 -0.215 0.000 1.019 232 E CA 1.492 57.769 56.400 -0.204 0.000 0.819 232 E CB -0.307 29.136 29.700 -0.429 0.000 0.739 232 E HN 0.367 nan 8.360 nan 0.000 0.458 233 R N 0.415 120.728 120.500 -0.312 0.000 2.096 233 R HA -0.146 4.195 4.340 0.001 0.000 0.235 233 R C 1.918 178.053 176.300 -0.276 0.000 1.127 233 R CA 1.495 57.293 56.100 -0.504 0.000 0.968 233 R CB -0.027 29.729 30.300 -0.906 0.000 0.861 233 R HN 0.315 nan 8.270 nan 0.000 0.440 234 E N -0.440 119.639 120.200 -0.203 0.000 2.107 234 E HA -0.105 4.246 4.350 0.001 0.000 0.191 234 E C 1.926 178.460 176.600 -0.111 0.000 0.982 234 E CA 0.841 57.160 56.400 -0.136 0.000 0.809 234 E CB -0.026 29.615 29.700 -0.099 0.000 0.756 234 E HN 0.347 nan 8.360 nan 0.000 0.459 235 A N 1.416 124.170 122.820 -0.110 0.000 1.908 235 A HA -0.174 4.146 4.320 0.001 0.000 0.218 235 A C 2.188 179.716 177.584 -0.094 0.000 1.181 235 A CA 1.118 53.098 52.037 -0.095 0.000 0.627 235 A CB -0.640 18.302 19.000 -0.096 0.000 0.818 235 A HN 0.132 nan 8.150 nan 0.000 0.445 236 L N -0.959 120.209 121.223 -0.092 0.000 2.093 236 L HA -0.136 4.204 4.340 0.001 0.000 0.208 236 L C 2.671 179.526 176.870 -0.025 0.000 1.085 236 L CA 1.103 55.914 54.840 -0.048 0.000 0.755 236 L CB -0.513 41.530 42.059 -0.026 0.000 0.904 236 L HN 0.351 nan 8.230 nan 0.000 0.435 237 E N 0.079 120.239 120.200 -0.067 0.000 2.077 237 E HA -0.267 4.083 4.350 0.001 0.000 0.193 237 E C 2.127 178.688 176.600 -0.065 0.000 0.989 237 E CA 1.342 57.711 56.400 -0.051 0.000 0.800 237 E CB -0.142 29.501 29.700 -0.094 0.000 0.746 237 E HN 0.438 nan 8.360 nan 0.000 0.452 238 M N -0.027 119.483 119.600 -0.149 0.000 2.080 238 M HA -0.218 4.262 4.480 0.001 0.000 0.260 238 M C 2.413 178.473 176.300 -0.400 0.000 1.068 238 M CA 1.604 56.704 55.300 -0.334 0.000 1.109 238 M CB -0.200 32.260 32.600 -0.233 0.000 1.342 238 M HN 0.181 nan 8.290 nan 0.000 0.405 239 C N -0.618 118.557 119.300 -0.207 0.000 2.413 239 C HA -0.213 4.247 4.460 0.001 0.000 0.276 239 C C 2.267 177.171 174.990 -0.143 0.000 1.248 239 C CA 0.892 59.806 59.018 -0.174 0.000 1.742 239 C CB -1.680 26.009 27.740 -0.085 0.000 2.017 239 C HN 0.887 nan 8.230 nan 0.000 0.481 240 W N 1.263 122.443 121.300 -0.199 0.000 2.335 240 W HA -0.183 4.477 4.660 0.000 0.000 0.311 240 W C 2.544 178.962 176.519 -0.168 0.000 1.213 240 W CA 1.589 58.847 57.345 -0.145 0.000 1.274 240 W CB -0.309 29.090 29.460 -0.102 0.000 1.148 240 W HN 0.281 nan 8.180 nan 0.000 0.498 241 Q N 0.307 120.148 119.800 0.068 0.000 2.030 241 Q HA -0.207 4.133 4.340 0.001 0.000 0.204 241 Q C 2.395 178.211 176.000 -0.308 0.000 0.986 241 Q CA 2.105 57.856 55.803 -0.087 0.000 0.843 241 Q CB -1.541 27.074 28.738 -0.205 0.000 0.904 241 Q HN 0.440 nan 8.270 nan 0.000 0.420 242 A N 1.307 123.800 122.820 -0.543 0.000 1.865 242 A HA -0.193 4.128 4.320 0.001 0.000 0.217 242 A C 2.114 179.602 177.584 -0.159 0.000 1.191 242 A CA 1.540 53.318 52.037 -0.432 0.000 0.623 242 A CB -0.631 18.063 19.000 -0.510 0.000 0.826 242 A HN 0.286 nan 8.150 nan 0.000 0.444 243 I N 0.211 120.628 120.570 -0.255 0.000 2.179 243 I HA -0.212 3.959 4.170 0.001 0.000 0.242 243 I C 2.187 178.123 176.117 -0.301 0.000 1.088 243 I CA 2.173 63.327 61.300 -0.243 0.000 1.357 243 I CB -1.521 36.303 38.000 -0.293 0.000 1.051 243 I HN 0.430 nan 8.210 nan 0.000 0.409 244 D N 0.748 120.827 120.400 -0.534 0.000 2.182 244 D HA -0.225 4.415 4.640 0.001 0.000 0.201 244 D C 1.940 178.103 176.300 -0.229 0.000 0.986 244 D CA 1.284 54.938 54.000 -0.576 0.000 0.847 244 D CB 0.067 40.202 40.800 -1.109 0.000 0.942 244 D HN 0.407 nan 8.370 nan 0.000 0.467 245 Q N -1.522 118.235 119.800 -0.072 0.000 2.320 245 Q HA 0.307 4.648 4.340 0.001 0.000 0.201 245 Q C 0.961 177.028 176.000 0.112 0.000 0.910 245 Q CA 0.438 56.300 55.803 0.097 0.000 0.946 245 Q CB 1.044 29.966 28.738 0.306 0.000 1.062 245 Q HN 0.361 nan 8.270 nan 0.000 0.503 246 G N 0.061 108.893 108.800 0.054 0.000 2.205 246 G HA2 -0.157 3.803 3.960 0.001 0.000 0.180 246 G HA3 -0.157 3.803 3.960 0.001 0.000 0.180 246 G C 0.211 175.133 174.900 0.036 0.000 1.004 246 G CA -0.325 44.783 45.100 0.013 0.000 0.670 246 G HN 0.446 nan 8.290 nan 0.000 0.496 247 A N 0.403 123.306 122.820 0.139 0.000 2.466 247 A HA 0.644 4.964 4.320 0.001 0.000 0.238 247 A C 1.364 178.964 177.584 0.027 0.000 1.074 247 A CA 1.183 53.302 52.037 0.137 0.000 0.774 247 A CB 0.432 19.552 19.000 0.200 0.000 1.015 247 A HN 0.929 nan 8.150 nan 0.000 0.498 248 S N 0.268 115.991 115.700 0.038 0.000 2.597 248 S HA 0.483 4.953 4.470 0.001 0.000 0.224 248 S C 0.666 175.344 174.600 0.130 0.000 0.955 248 S CA 0.521 58.749 58.200 0.047 0.000 0.933 248 S CB -0.478 62.710 63.200 -0.020 0.000 0.788 248 S HN 1.815 nan 8.310 nan 0.000 0.488 249 G N 0.652 109.482 108.800 0.050 0.000 2.369 249 G HA2 0.267 4.228 3.960 0.001 0.000 0.307 249 G HA3 0.267 4.228 3.960 0.001 0.000 0.307 249 G C -1.338 173.552 174.900 -0.016 0.000 1.327 249 G CA -0.336 44.758 45.100 -0.011 0.000 0.963 249 G HN 0.726 nan 8.290 nan 0.000 0.590 250 V N -2.599 117.288 119.914 -0.045 0.000 2.914 250 V HA 0.898 5.019 4.120 0.001 0.000 0.314 250 V C -1.122 174.957 176.094 -0.026 0.000 1.084 250 V CA -0.631 61.646 62.300 -0.039 0.000 0.963 250 V CB 2.308 34.099 31.823 -0.053 0.000 1.025 250 V HN 0.817 nan 8.190 nan 0.000 0.432 251 D N 3.854 124.241 120.400 -0.021 0.000 2.551 251 D HA 0.373 5.013 4.640 0.001 0.000 0.294 251 D C -0.022 176.299 176.300 0.036 0.000 1.201 251 D CA -0.317 53.683 54.000 0.001 0.000 0.941 251 D CB 0.377 41.161 40.800 -0.025 0.000 0.995 251 D HN 0.583 nan 8.370 nan 0.000 0.502 252 M N 0.808 120.438 119.600 0.051 0.000 2.238 252 M HA 0.339 4.819 4.480 0.001 0.000 0.347 252 M C 1.160 177.538 176.300 0.130 0.000 1.173 252 M CA 0.099 55.432 55.300 0.055 0.000 1.147 252 M CB 1.573 34.190 32.600 0.028 0.000 1.547 252 M HN 0.377 nan 8.290 nan 0.000 0.455 253 G N 2.493 111.343 108.800 0.084 0.000 2.443 253 G HA2 0.130 4.090 3.960 0.001 0.000 0.188 253 G HA3 0.130 4.090 3.960 0.001 0.000 0.188 253 G C 1.226 175.609 174.900 -0.863 0.000 1.654 253 G CA -0.227 44.940 45.100 0.113 0.000 0.685 253 G HN 0.646 nan 8.290 nan 0.000 0.694 254 R N 0.906 120.911 120.500 -0.824 0.000 2.096 254 R HA 0.031 4.371 4.340 0.001 0.000 0.235 254 R C 1.845 177.783 176.300 -0.603 0.000 1.127 254 R CA 1.162 56.643 56.100 -1.031 0.000 0.968 254 R CB -0.228 29.832 30.300 -0.399 0.000 0.861 254 R HN 0.209 nan 8.270 nan 0.000 0.440 255 N N 0.480 118.983 118.700 -0.329 0.000 2.571 255 N HA -0.030 4.711 4.740 0.001 0.000 0.189 255 N C 1.352 176.761 175.510 -0.168 0.000 1.154 255 N CA 0.902 53.838 53.050 -0.191 0.000 0.907 255 N CB 0.287 38.705 38.487 -0.115 0.000 0.977 255 N HN 0.337 nan 8.380 nan 0.000 0.449 256 I N -0.693 119.736 120.570 -0.234 0.000 3.393 256 I HA -0.043 4.128 4.170 0.001 0.000 0.250 256 I C 1.501 177.579 176.117 -0.064 0.000 1.122 256 I CA 0.176 61.418 61.300 -0.097 0.000 1.484 256 I CB -0.253 37.742 38.000 -0.008 0.000 1.468 256 I HN -0.092 nan 8.210 nan 0.000 0.461 257 F N 1.114 121.072 119.950 0.012 0.000 2.604 257 F HA 0.078 4.605 4.527 0.001 0.000 0.298 257 F C 1.831 177.613 175.800 -0.031 0.000 1.131 257 F CA 0.543 58.531 58.000 -0.020 0.000 1.457 257 F CB -1.081 37.900 39.000 -0.032 0.000 1.095 257 F HN 0.046 nan 8.300 nan 0.000 0.574 258 Q N 0.482 120.251 119.800 -0.053 0.000 2.246 258 Q HA 0.164 4.504 4.340 0.001 0.000 0.202 258 Q C 0.563 176.558 176.000 -0.008 0.000 0.883 258 Q CA -0.202 55.608 55.803 0.012 0.000 0.952 258 Q CB 0.327 29.031 28.738 -0.057 0.000 1.078 258 Q HN 0.390 nan 8.270 nan 0.000 0.493 259 S N -0.119 115.580 115.700 -0.001 0.000 2.646 259 S HA 0.074 4.544 4.470 0.001 0.000 0.276 259 S C 0.500 175.108 174.600 0.013 0.000 1.222 259 S CA -0.650 57.569 58.200 0.032 0.000 1.014 259 S CB 0.915 64.158 63.200 0.071 0.000 0.991 259 S HN 0.114 nan 8.310 nan 0.000 0.533 260 D N 0.784 121.179 120.400 -0.009 0.000 2.347 260 D HA 0.041 4.681 4.640 0.001 0.000 0.215 260 D C -0.047 175.957 176.300 -0.493 0.000 0.976 260 D CA 0.964 54.823 54.000 -0.235 0.000 0.884 260 D CB -0.049 40.579 40.800 -0.287 0.000 0.915 260 D HN 0.572 nan 8.370 nan 0.000 0.526 261 H N -0.901 118.225 119.070 0.094 0.000 2.490 261 H HA 0.177 4.733 4.556 0.000 0.000 0.230 261 H C -1.857 173.531 175.328 0.101 0.000 1.417 261 H CA -1.242 54.840 56.048 0.057 0.000 1.449 261 H CB 1.654 31.399 29.762 -0.028 0.000 1.649 261 H HN -0.057 nan 8.280 nan 0.000 0.519 262 P HA -0.179 nan 4.420 nan 0.000 0.214 262 P C 1.868 179.201 177.300 0.055 0.000 1.163 262 P CA 0.797 63.947 63.100 0.082 0.000 0.889 262 P CB 0.488 32.215 31.700 0.044 0.000 0.790 263 V N 0.199 120.105 119.914 -0.013 0.000 2.287 263 V HA -0.290 3.830 4.120 0.001 0.000 0.248 263 V C 2.521 178.557 176.094 -0.097 0.000 1.053 263 V CA 2.320 64.524 62.300 -0.159 0.000 1.027 263 V CB -1.846 29.810 31.823 -0.278 0.000 0.646 263 V HN 0.111 nan 8.190 nan 0.000 0.447 264 A N -0.332 122.489 122.820 0.002 0.000 1.865 264 A HA -0.323 3.997 4.320 0.001 0.000 0.217 264 A C 2.198 179.905 177.584 0.206 0.000 1.191 264 A CA 2.636 54.704 52.037 0.052 0.000 0.623 264 A CB -0.639 18.334 19.000 -0.045 0.000 0.826 264 A HN 0.479 nan 8.150 nan 0.000 0.444 265 M N -0.288 119.489 119.600 0.295 0.000 2.106 265 M HA -0.162 4.319 4.480 0.001 0.000 0.259 265 M C 2.095 178.453 176.300 0.097 0.000 1.068 265 M CA 1.997 57.410 55.300 0.189 0.000 1.100 265 M CB -0.626 32.039 32.600 0.110 0.000 1.351 265 M HN 0.461 nan 8.290 nan 0.000 0.404 266 M N -0.786 118.860 119.600 0.076 0.000 2.117 266 M HA -0.232 4.249 4.480 0.001 0.000 0.262 266 M C 2.030 178.382 176.300 0.087 0.000 1.065 266 M CA 1.700 57.044 55.300 0.074 0.000 1.114 266 M CB -0.561 32.085 32.600 0.077 0.000 1.361 266 M HN 0.221 nan 8.290 nan 0.000 0.408 267 K N 0.459 120.901 120.400 0.070 0.000 2.097 267 K HA -0.078 4.242 4.320 0.001 0.000 0.206 267 K C 2.151 178.818 176.600 0.113 0.000 1.049 267 K CA 1.361 57.702 56.287 0.090 0.000 0.933 267 K CB -0.262 32.270 32.500 0.053 0.000 0.717 267 K HN 0.286 nan 8.250 nan 0.000 0.442 268 A N 1.172 124.060 122.820 0.113 0.000 1.845 268 A HA -0.139 4.181 4.320 0.001 0.000 0.215 268 A C 2.396 180.038 177.584 0.098 0.000 1.195 268 A CA 1.569 53.675 52.037 0.115 0.000 0.616 268 A CB -0.861 18.211 19.000 0.119 0.000 0.832 268 A HN 0.059 nan 8.150 nan 0.000 0.443 269 V N 0.505 120.463 119.914 0.072 0.000 2.324 269 V HA -0.339 3.781 4.120 0.001 0.000 0.250 269 V C 2.735 178.864 176.094 0.058 0.000 1.060 269 V CA 2.220 64.549 62.300 0.048 0.000 1.042 269 V CB -0.956 30.886 31.823 0.031 0.000 0.650 269 V HN 0.579 nan 8.190 nan 0.000 0.450 270 Q N -0.168 119.695 119.800 0.106 0.000 2.050 270 Q HA -0.203 4.137 4.340 0.001 0.000 0.202 270 Q C 2.524 178.608 176.000 0.140 0.000 0.980 270 Q CA 1.966 57.863 55.803 0.158 0.000 0.840 270 Q CB -0.587 28.272 28.738 0.202 0.000 0.898 270 Q HN 0.670 nan 8.270 nan 0.000 0.424 271 A N 0.581 123.514 122.820 0.188 0.000 1.908 271 A HA -0.146 4.174 4.320 0.001 0.000 0.218 271 A C 2.421 180.108 177.584 0.172 0.000 1.181 271 A CA 1.697 53.890 52.037 0.260 0.000 0.627 271 A CB -0.664 18.459 19.000 0.206 0.000 0.818 271 A HN 0.216 nan 8.150 nan 0.000 0.445 272 V N -0.808 119.172 119.914 0.111 0.000 2.379 272 V HA -0.165 3.955 4.120 0.001 0.000 0.245 272 V C 2.527 178.611 176.094 -0.016 0.000 1.044 272 V CA 1.781 64.138 62.300 0.095 0.000 1.036 272 V CB -0.482 31.402 31.823 0.103 0.000 0.664 272 V HN 0.366 nan 8.190 nan 0.000 0.453 273 V N -0.598 119.258 119.914 -0.096 0.000 2.323 273 V HA -0.172 3.949 4.120 0.001 0.000 0.244 273 V C 2.329 178.215 176.094 -0.346 0.000 1.041 273 V CA 1.821 63.971 62.300 -0.251 0.000 1.025 273 V CB -0.714 30.900 31.823 -0.347 0.000 0.656 273 V HN 0.593 nan 8.190 nan 0.000 0.451 274 H N -1.160 117.771 119.070 -0.231 0.000 2.497 274 H HA 0.117 4.673 4.556 0.001 0.000 0.282 274 H C 1.354 176.466 175.328 -0.360 0.000 1.003 274 H CA 1.135 56.952 56.048 -0.386 0.000 1.307 274 H CB 0.270 29.643 29.762 -0.650 0.000 1.437 274 H HN 0.513 nan 8.280 nan 0.000 0.544 275 H N 0.086 119.235 119.070 0.132 0.000 2.674 275 H HA 0.132 4.689 4.556 0.001 0.000 0.274 275 H C 0.240 175.614 175.328 0.078 0.000 1.121 275 H CA -0.344 55.763 56.048 0.098 0.000 1.132 275 H CB 0.416 30.236 29.762 0.097 0.000 1.606 275 H HN 0.146 nan 8.280 nan 0.000 0.558 276 N N 1.533 120.309 118.700 0.126 0.000 2.714 276 N HA -0.173 4.567 4.740 0.001 0.000 0.250 276 N C 0.092 175.720 175.510 0.196 0.000 1.117 276 N CA 0.703 53.819 53.050 0.111 0.000 0.719 276 N CB -0.616 37.926 38.487 0.092 0.000 1.081 276 N HN 0.473 nan 8.380 nan 0.000 0.557 277 E N 0.315 120.642 120.200 0.212 0.000 2.422 277 E HA 0.065 4.416 4.350 0.001 0.000 0.260 277 E C 0.970 177.758 176.600 0.313 0.000 1.108 277 E CA 0.411 56.941 56.400 0.216 0.000 0.943 277 E CB 0.472 30.282 29.700 0.183 0.000 0.961 277 E HN 0.430 nan 8.360 nan 0.000 0.443 278 T N -2.035 112.632 114.554 0.188 0.000 2.874 278 T HA 0.461 4.811 4.350 0.001 0.000 0.281 278 T C 1.213 175.890 174.700 -0.037 0.000 0.994 278 T CA -0.232 61.873 62.100 0.009 0.000 1.015 278 T CB 1.472 70.264 68.868 -0.128 0.000 1.028 278 T HN 0.377 nan 8.240 nan 0.000 0.523 279 A N 1.378 124.045 122.820 -0.256 0.000 1.883 279 A HA -0.112 4.208 4.320 0.001 0.000 0.217 279 A C 1.991 179.550 177.584 -0.041 0.000 1.186 279 A CA 1.913 53.879 52.037 -0.119 0.000 0.624 279 A CB -1.059 17.810 19.000 -0.218 0.000 0.822 279 A HN 0.909 nan 8.150 nan 0.000 0.444 280 D N -0.757 119.595 120.400 -0.079 0.000 2.084 280 D HA -0.106 4.535 4.640 0.001 0.000 0.196 280 D C 2.181 178.525 176.300 0.072 0.000 0.985 280 D CA 0.865 54.870 54.000 0.008 0.000 0.826 280 D CB -0.387 40.391 40.800 -0.037 0.000 0.978 280 D HN 0.124 nan 8.370 nan 0.000 0.456 281 R N 0.814 121.334 120.500 0.034 0.000 2.096 281 R HA -0.094 4.246 4.340 0.001 0.000 0.240 281 R C 2.146 178.493 176.300 0.078 0.000 1.139 281 R CA 1.328 57.458 56.100 0.050 0.000 0.952 281 R CB -0.999 29.328 30.300 0.045 0.000 0.854 281 R HN 0.197 nan 8.270 nan 0.000 0.436 282 A N -0.225 122.654 122.820 0.098 0.000 1.877 282 A HA -0.217 4.104 4.320 0.001 0.000 0.216 282 A C 2.111 179.789 177.584 0.156 0.000 1.186 282 A CA 1.396 53.505 52.037 0.121 0.000 0.620 282 A CB -0.861 18.214 19.000 0.125 0.000 0.822 282 A HN 0.430 nan 8.150 nan 0.000 0.443 283 Y N 1.071 121.392 120.300 0.036 0.000 2.256 283 Y HA -0.209 4.342 4.550 0.001 0.000 0.288 283 Y C 2.152 178.125 175.900 0.121 0.000 1.155 283 Y CA 2.124 60.264 58.100 0.067 0.000 1.203 283 Y CB -0.296 38.171 38.460 0.013 0.000 0.980 283 Y HN 0.521 nan 8.280 nan 0.000 0.530 284 E N -0.557 119.663 120.200 0.033 0.000 2.152 284 E HA -0.172 4.178 4.350 0.001 0.000 0.192 284 E C 2.161 178.720 176.600 -0.068 0.000 0.983 284 E CA 0.685 57.048 56.400 -0.061 0.000 0.818 284 E CB -0.264 29.433 29.700 -0.005 0.000 0.758 284 E HN 0.340 nan 8.360 nan 0.000 0.467 285 L N 0.606 121.827 121.223 -0.004 0.000 2.127 285 L HA -0.199 4.141 4.340 0.001 0.000 0.211 285 L C 2.097 178.954 176.870 -0.021 0.000 1.089 285 L CA 1.809 56.649 54.840 -0.001 0.000 0.757 285 L CB -0.530 41.559 42.059 0.050 0.000 0.899 285 L HN 0.234 nan 8.230 nan 0.000 0.434 286 Y N 0.076 120.279 120.300 -0.162 0.000 2.337 286 Y HA -0.098 4.452 4.550 0.001 0.000 0.293 286 Y C 2.332 178.041 175.900 -0.318 0.000 1.123 286 Y CA 1.231 59.207 58.100 -0.208 0.000 1.201 286 Y CB -0.102 38.248 38.460 -0.183 0.000 1.011 286 Y HN 0.104 nan 8.280 nan 0.000 0.545 287 L N -0.024 120.932 121.223 -0.445 0.000 2.313 287 L HA -0.098 4.242 4.340 0.001 0.000 0.214 287 L C 2.463 179.113 176.870 -0.365 0.000 1.119 287 L CA 1.157 55.700 54.840 -0.495 0.000 0.809 287 L CB -0.618 41.210 42.059 -0.385 0.000 0.933 287 L HN 0.328 nan 8.230 nan 0.000 0.449 288 S N -1.543 113.996 115.700 -0.268 0.000 2.461 288 S HA -0.002 4.468 4.470 0.001 0.000 0.228 288 S C 0.764 175.234 174.600 -0.218 0.000 1.005 288 S CA 0.118 58.200 58.200 -0.196 0.000 0.942 288 S CB 0.060 63.185 63.200 -0.123 0.000 0.776 288 S HN 0.359 nan 8.310 nan 0.000 0.514 289 E N 0.000 120.025 120.200 -0.292 0.000 2.725 289 E HA 0.000 4.350 4.350 0.001 0.000 0.291 289 E CA 0.000 56.221 56.400 -0.298 0.000 0.976 289 E CB 0.000 29.576 29.700 -0.206 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440