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 3dm2_1_B DATA FIRST_RESID 7 DATA SEQUENCE TVPVKLKPGM DGPKVKQWPL TEEKIKALVE ICTEMEKEGK ISKIGPENPY DATA SEQUENCE NTPVFAIKXX XXTKWRKLVD FRELNKRTQD FXXXXXXXPH PAGLKKNKSV DATA SEQUENCE TVLDVGDAYF SVPLDEDFRK YTAFTIPSIN NETPGIRYQY NVLPQGWKGS DATA SEQUENCE PAIFQSSMTK ILEPFRKQNP DIVIYQYMDD LYVGSDLEIG QHRTKIEELR DATA SEQUENCE QHLLRWXXXX XXXXXXXXXX XXXXXXELHP DKWTVQPIVL PEKDSWTVND DATA SEQUENCE IQKLVGKLNW ASQIYPGIKV RQLCKLLRGT KALTEVIPLT EEAELELAEN DATA SEQUENCE REILKEPVHG VYYDPSKDLI AEIQKQGQGQ WTYQIYQEPF KNLKTGKYAR DATA SEQUENCE MRGAHTNDVK QLTEAVQKIT TESIVIWGKT PKFKLPIQKE TWETWWTEYW DATA SEQUENCE QATWIPEWEF VNTPPLVKLW YQLEKEPIVG A 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.732 174.700 0.053 0.000 1.109 7 T CA 0.000 62.136 62.100 0.060 0.000 1.349 7 T CB 0.000 68.910 68.868 0.070 0.000 0.612 8 V N 3.927 123.871 119.914 0.050 0.000 2.509 8 V HA 0.689 4.812 4.120 0.004 0.000 0.284 8 V C -2.049 174.078 176.094 0.055 0.000 1.047 8 V CA -2.038 60.288 62.300 0.045 0.000 0.952 8 V CB 0.950 32.791 31.823 0.031 0.000 0.988 8 V HN 0.923 nan 8.190 nan 0.000 0.469 9 P HA 0.200 nan 4.420 nan 0.000 0.276 9 P C -0.830 176.505 177.300 0.057 0.000 1.264 9 P CA 0.155 63.294 63.100 0.064 0.000 0.769 9 P CB 0.992 32.730 31.700 0.063 0.000 0.840 10 V N 5.046 124.977 119.914 0.029 0.000 2.630 10 V HA 0.504 4.626 4.120 0.004 0.000 0.305 10 V C 0.508 176.599 176.094 -0.005 0.000 1.046 10 V CA -0.473 61.797 62.300 -0.051 0.000 0.934 10 V CB 2.010 33.690 31.823 -0.239 0.000 1.003 10 V HN 0.522 nan 8.190 nan 0.000 0.451 11 K N 2.821 123.239 120.400 0.029 0.000 2.495 11 K HA 0.646 4.969 4.320 0.004 0.000 0.268 11 K C -1.499 175.216 176.600 0.191 0.000 1.008 11 K CA -0.950 55.460 56.287 0.206 0.000 0.882 11 K CB 2.506 35.090 32.500 0.139 0.000 1.443 11 K HN 0.349 nan 8.250 nan 0.000 0.447 12 L N 1.745 123.096 121.223 0.213 0.000 2.418 12 L HA 0.304 4.647 4.340 0.004 0.000 0.265 12 L C 0.418 177.293 176.870 0.008 0.000 1.143 12 L CA -0.647 54.241 54.840 0.080 0.000 0.809 12 L CB 0.421 42.427 42.059 -0.089 0.000 1.124 12 L HN 0.397 nan 8.230 nan 0.000 0.456 13 K N 1.789 122.173 120.400 -0.027 0.000 2.518 13 K HA 0.030 4.352 4.320 0.004 0.000 0.276 13 K C -2.259 174.326 176.600 -0.025 0.000 0.974 13 K CA -1.217 55.045 56.287 -0.043 0.000 0.986 13 K CB -0.270 32.201 32.500 -0.049 0.000 0.901 13 K HN 0.277 nan 8.250 nan 0.000 0.497 14 P HA -0.140 nan 4.420 nan 0.000 0.261 14 P C 0.618 177.914 177.300 -0.007 0.000 1.173 14 P CA 1.275 64.371 63.100 -0.008 0.000 0.760 14 P CB 0.391 32.085 31.700 -0.010 0.000 0.783 15 G N 2.308 111.109 108.800 0.002 0.000 2.212 15 G HA2 -0.262 3.700 3.960 0.004 0.000 0.266 15 G HA3 -0.262 3.700 3.960 0.004 0.000 0.266 15 G C 0.221 175.118 174.900 -0.005 0.000 0.978 15 G CA -0.219 44.883 45.100 0.004 0.000 0.632 15 G HN 0.423 nan 8.290 nan 0.000 0.537 16 M N 1.160 120.746 119.600 -0.023 0.000 2.185 16 M HA 0.456 4.938 4.480 0.004 0.000 0.357 16 M C 0.185 176.435 176.300 -0.084 0.000 1.260 16 M CA -0.544 54.727 55.300 -0.048 0.000 1.124 16 M CB 0.941 33.503 32.600 -0.063 0.000 1.600 16 M HN 0.316 nan 8.290 nan 0.000 0.467 17 D N 1.365 121.723 120.400 -0.071 0.000 2.385 17 D HA 0.581 5.223 4.640 0.004 0.000 0.254 17 D C 0.250 176.408 176.300 -0.237 0.000 1.053 17 D CA -0.183 53.772 54.000 -0.074 0.000 0.992 17 D CB 1.215 42.059 40.800 0.073 0.000 1.145 17 D HN 0.684 nan 8.370 nan 0.000 0.523 18 G N 0.637 109.181 108.800 -0.426 0.000 2.614 18 G HA2 0.303 4.265 3.960 0.004 0.000 0.239 18 G HA3 0.303 4.265 3.960 0.004 0.000 0.239 18 G C -2.181 172.627 174.900 -0.153 0.000 1.240 18 G CA -0.854 43.749 45.100 -0.828 0.000 0.842 18 G HN 0.495 nan 8.290 nan 0.000 0.584 19 P HA 0.240 nan 4.420 nan 0.000 0.275 19 P C -0.795 176.636 177.300 0.218 0.000 1.227 19 P CA -0.139 63.011 63.100 0.084 0.000 0.781 19 P CB 1.198 32.946 31.700 0.079 0.000 0.906 20 K N 1.652 122.158 120.400 0.176 0.000 3.271 20 K HA 0.279 4.602 4.320 0.004 0.000 0.192 20 K C -0.549 176.119 176.600 0.115 0.000 1.108 20 K CA -0.505 55.877 56.287 0.159 0.000 0.902 20 K CB 0.955 33.536 32.500 0.136 0.000 0.889 20 K HN 0.203 nan 8.250 nan 0.000 0.520 21 V N 2.648 122.632 119.914 0.117 0.000 2.530 21 V HA 0.063 4.186 4.120 0.004 0.000 0.282 21 V C 0.484 176.630 176.094 0.086 0.000 1.048 21 V CA -0.581 61.788 62.300 0.115 0.000 0.997 21 V CB 0.457 32.362 31.823 0.135 0.000 0.987 21 V HN 0.438 nan 8.190 nan 0.000 0.477 22 K N 3.525 123.983 120.400 0.098 0.000 2.298 22 K HA 0.409 4.731 4.320 0.004 0.000 0.280 22 K C -0.203 176.407 176.600 0.017 0.000 1.032 22 K CA -0.678 55.647 56.287 0.063 0.000 0.958 22 K CB 0.826 33.376 32.500 0.083 0.000 0.978 22 K HN 0.510 nan 8.250 nan 0.000 0.472 23 Q N 3.693 123.441 119.800 -0.087 0.000 2.313 23 Q HA 0.055 4.397 4.340 0.004 0.000 0.266 23 Q C -0.976 174.927 176.000 -0.162 0.000 0.989 23 Q CA -0.087 55.544 55.803 -0.286 0.000 0.890 23 Q CB 0.517 29.133 28.738 -0.204 0.000 1.200 23 Q HN 0.625 nan 8.270 nan 0.000 0.396 24 W N 4.324 125.624 121.300 0.000 0.000 2.183 24 W HA 0.437 5.099 4.660 0.004 0.000 0.348 24 W C -2.109 174.377 176.519 -0.055 0.000 1.257 24 W CA -2.451 54.873 57.345 -0.036 0.000 1.324 24 W CB -0.936 28.484 29.460 -0.066 0.000 1.144 24 W HN 0.536 nan 8.180 nan 0.000 0.622 25 P HA 0.276 nan 4.420 nan 0.000 0.272 25 P C -0.598 176.740 177.300 0.063 0.000 1.223 25 P CA 0.216 63.352 63.100 0.059 0.000 0.784 25 P CB 1.376 33.090 31.700 0.023 0.000 0.923 26 L N 0.907 122.135 121.223 0.008 0.000 2.333 26 L HA 0.451 4.794 4.340 0.004 0.000 0.263 26 L C 1.093 177.939 176.870 -0.039 0.000 1.014 26 L CA -0.916 53.918 54.840 -0.010 0.000 0.820 26 L CB 2.115 44.153 42.059 -0.036 0.000 1.352 26 L HN 0.391 nan 8.230 nan 0.000 0.421 27 T N -3.347 111.174 114.554 -0.055 0.000 2.860 27 T HA 0.067 4.419 4.350 0.004 0.000 0.299 27 T C 0.885 175.531 174.700 -0.091 0.000 1.045 27 T CA -0.294 61.772 62.100 -0.056 0.000 1.071 27 T CB 1.385 70.229 68.868 -0.040 0.000 0.985 27 T HN 0.810 nan 8.240 nan 0.000 0.537 28 E N 0.720 120.879 120.200 -0.067 0.000 2.070 28 E HA -0.283 4.069 4.350 0.004 0.000 0.197 28 E C 1.910 178.434 176.600 -0.126 0.000 1.004 28 E CA 1.787 58.142 56.400 -0.076 0.000 0.805 28 E CB -0.164 29.509 29.700 -0.045 0.000 0.744 28 E HN 0.906 nan 8.360 nan 0.000 0.451 29 E N 0.382 120.506 120.200 -0.128 0.000 2.048 29 E HA -0.281 4.071 4.350 0.004 0.000 0.202 29 E C 2.073 178.394 176.600 -0.466 0.000 1.021 29 E CA 1.941 58.222 56.400 -0.199 0.000 0.825 29 E CB 0.019 29.668 29.700 -0.084 0.000 0.756 29 E HN 0.195 nan 8.360 nan 0.000 0.454 30 K N 0.030 120.111 120.400 -0.533 0.000 2.097 30 K HA -0.135 4.188 4.320 0.004 0.000 0.206 30 K C 2.259 178.618 176.600 -0.401 0.000 1.049 30 K CA 1.402 57.286 56.287 -0.671 0.000 0.933 30 K CB -0.153 32.099 32.500 -0.414 0.000 0.717 30 K HN 0.294 nan 8.250 nan 0.000 0.442 31 I N 1.293 121.717 120.570 -0.244 0.000 2.179 31 I HA -0.298 3.874 4.170 0.004 0.000 0.242 31 I C 2.211 178.237 176.117 -0.151 0.000 1.088 31 I CA 1.378 62.586 61.300 -0.153 0.000 1.357 31 I CB -0.371 37.569 38.000 -0.100 0.000 1.051 31 I HN 0.147 nan 8.210 nan 0.000 0.409 32 K N 1.104 121.406 120.400 -0.165 0.000 2.044 32 K HA -0.227 4.095 4.320 0.004 0.000 0.210 32 K C 2.303 178.814 176.600 -0.148 0.000 1.049 32 K CA 1.807 58.017 56.287 -0.128 0.000 0.927 32 K CB -0.361 32.071 32.500 -0.113 0.000 0.713 32 K HN 0.341 nan 8.250 nan 0.000 0.443 33 A N 1.533 124.190 122.820 -0.272 0.000 1.859 33 A HA -0.199 4.123 4.320 0.004 0.000 0.217 33 A C 2.185 179.684 177.584 -0.141 0.000 1.198 33 A CA 1.564 53.442 52.037 -0.265 0.000 0.629 33 A CB -0.860 17.751 19.000 -0.648 0.000 0.830 33 A HN 0.205 nan 8.150 nan 0.000 0.446 34 L N -0.489 120.643 121.223 -0.150 0.000 2.079 34 L HA -0.183 4.159 4.340 0.004 0.000 0.210 34 L C 2.547 179.408 176.870 -0.015 0.000 1.081 34 L CA 1.136 55.937 54.840 -0.065 0.000 0.752 34 L CB -0.546 41.485 42.059 -0.046 0.000 0.896 34 L HN 0.275 nan 8.230 nan 0.000 0.433 35 V N -0.106 119.798 119.914 -0.018 0.000 2.332 35 V HA -0.324 3.799 4.120 0.004 0.000 0.248 35 V C 2.458 178.556 176.094 0.006 0.000 1.055 35 V CA 2.158 64.470 62.300 0.019 0.000 1.038 35 V CB -0.473 31.349 31.823 -0.002 0.000 0.651 35 V HN 0.523 nan 8.190 nan 0.000 0.450 36 E N 0.157 120.345 120.200 -0.019 0.000 2.028 36 E HA -0.195 4.158 4.350 0.004 0.000 0.191 36 E C 2.222 178.806 176.600 -0.027 0.000 0.988 36 E CA 1.603 57.992 56.400 -0.017 0.000 0.799 36 E CB -0.194 29.497 29.700 -0.014 0.000 0.755 36 E HN 0.573 nan 8.360 nan 0.000 0.447 37 I N 0.768 121.319 120.570 -0.033 0.000 2.118 37 I HA -0.404 3.768 4.170 0.004 0.000 0.241 37 I C 2.609 178.673 176.117 -0.088 0.000 1.070 37 I CA 1.160 62.429 61.300 -0.051 0.000 1.327 37 I CB -0.403 37.572 38.000 -0.041 0.000 1.034 37 I HN 0.387 nan 8.210 nan 0.000 0.405 38 C N 0.085 119.329 119.300 -0.093 0.000 2.425 38 C HA -0.147 4.316 4.460 0.004 0.000 0.277 38 C C 3.021 177.885 174.990 -0.211 0.000 1.280 38 C CA 1.397 60.284 59.018 -0.219 0.000 1.744 38 C CB -1.182 26.408 27.740 -0.249 0.000 1.989 38 C HN 0.527 nan 8.230 nan 0.000 0.491 39 T N 0.514 115.030 114.554 -0.064 0.000 2.684 39 T HA -0.201 4.151 4.350 0.004 0.000 0.267 39 T C 1.742 176.411 174.700 -0.050 0.000 1.036 39 T CA 1.982 64.074 62.100 -0.014 0.000 1.148 39 T CB -0.321 68.557 68.868 0.015 0.000 0.863 39 T HN 0.563 nan 8.240 nan 0.000 0.436 40 E N 1.057 121.219 120.200 -0.063 0.000 2.058 40 E HA -0.087 4.266 4.350 0.004 0.000 0.194 40 E C 2.121 178.665 176.600 -0.093 0.000 0.997 40 E CA 1.461 57.820 56.400 -0.069 0.000 0.801 40 E CB -0.371 29.286 29.700 -0.072 0.000 0.746 40 E HN 0.488 nan 8.360 nan 0.000 0.450 41 M N -0.014 119.506 119.600 -0.134 0.000 2.117 41 M HA -0.156 4.327 4.480 0.004 0.000 0.262 41 M C 2.365 178.591 176.300 -0.123 0.000 1.065 41 M CA 1.775 56.986 55.300 -0.149 0.000 1.114 41 M CB -0.300 32.182 32.600 -0.195 0.000 1.361 41 M HN 0.188 nan 8.290 nan 0.000 0.408 42 E N 0.876 120.991 120.200 -0.141 0.000 2.049 42 E HA -0.254 4.098 4.350 0.004 0.000 0.198 42 E C 1.865 178.449 176.600 -0.026 0.000 1.007 42 E CA 1.584 57.941 56.400 -0.071 0.000 0.809 42 E CB 0.075 29.775 29.700 0.001 0.000 0.749 42 E HN 0.423 nan 8.360 nan 0.000 0.450 43 K N 0.227 120.611 120.400 -0.027 0.000 2.032 43 K HA -0.178 4.145 4.320 0.004 0.000 0.209 43 K C 1.827 178.419 176.600 -0.014 0.000 1.048 43 K CA 1.759 58.037 56.287 -0.015 0.000 0.927 43 K CB -0.127 32.362 32.500 -0.019 0.000 0.712 43 K HN 0.255 nan 8.250 nan 0.000 0.441 44 E N -0.099 120.085 120.200 -0.026 0.000 2.505 44 E HA -0.007 4.346 4.350 0.004 0.000 0.197 44 E C 0.668 177.273 176.600 0.009 0.000 1.111 44 E CA 0.273 56.665 56.400 -0.015 0.000 0.887 44 E CB -0.011 29.666 29.700 -0.038 0.000 0.913 44 E HN 0.495 nan 8.360 nan 0.000 0.517 45 G N 2.220 111.023 108.800 0.006 0.000 2.258 45 G HA2 -0.369 3.593 3.960 0.004 0.000 0.274 45 G HA3 -0.369 3.593 3.960 0.004 0.000 0.274 45 G C 0.784 175.709 174.900 0.042 0.000 1.021 45 G CA 0.959 46.074 45.100 0.024 0.000 0.798 45 G HN 0.322 nan 8.290 nan 0.000 0.507 46 K N -0.663 119.754 120.400 0.028 0.000 2.243 46 K HA 0.319 4.641 4.320 0.004 0.000 0.201 46 K C 1.435 178.024 176.600 -0.017 0.000 1.051 46 K CA 1.334 57.669 56.287 0.079 0.000 0.970 46 K CB 0.185 32.759 32.500 0.125 0.000 0.755 46 K HN 0.828 nan 8.250 nan 0.000 0.465 47 I N -3.896 116.618 120.570 -0.094 0.000 3.195 47 I HA 0.422 4.594 4.170 0.004 0.000 0.313 47 I C -1.351 174.754 176.117 -0.019 0.000 1.237 47 I CA -1.033 60.189 61.300 -0.131 0.000 0.963 47 I CB 2.600 40.395 38.000 -0.341 0.000 1.278 47 I HN -0.319 nan 8.210 nan 0.000 0.460 48 S N 1.172 116.919 115.700 0.080 0.000 2.541 48 S HA 0.457 4.929 4.470 0.004 0.000 0.271 48 S C -0.919 173.792 174.600 0.184 0.000 1.133 48 S CA -1.021 57.260 58.200 0.135 0.000 0.876 48 S CB 2.022 65.257 63.200 0.057 0.000 1.105 48 S HN 0.560 nan 8.310 nan 0.000 0.470 49 K N 1.703 122.155 120.400 0.087 0.000 2.380 49 K HA 0.406 4.728 4.320 0.004 0.000 0.267 49 K C -0.007 176.513 176.600 -0.133 0.000 0.990 49 K CA 0.021 56.195 56.287 -0.189 0.000 0.946 49 K CB 0.211 32.552 32.500 -0.266 0.000 0.937 49 K HN 0.650 nan 8.250 nan 0.000 0.491 50 I N -2.520 117.936 120.570 -0.190 0.000 2.934 50 I HA 0.565 4.737 4.170 0.004 0.000 0.306 50 I C 0.200 176.238 176.117 -0.132 0.000 1.110 50 I CA -1.117 60.107 61.300 -0.127 0.000 1.019 50 I CB 1.953 39.891 38.000 -0.103 0.000 1.227 50 I HN 0.571 nan 8.210 nan 0.000 0.434 51 G N 1.761 110.502 108.800 -0.099 0.000 2.563 51 G HA2 0.475 4.437 3.960 0.004 0.000 0.283 51 G HA3 0.475 4.437 3.960 0.004 0.000 0.283 51 G C -1.781 173.061 174.900 -0.097 0.000 1.309 51 G CA -1.032 44.013 45.100 -0.093 0.000 1.022 51 G HN 0.647 nan 8.290 nan 0.000 0.501 52 P HA 0.014 nan 4.420 nan 0.000 0.240 52 P C 1.258 178.502 177.300 -0.094 0.000 1.190 52 P CA 0.630 63.676 63.100 -0.089 0.000 0.781 52 P CB 0.320 31.974 31.700 -0.077 0.000 0.931 53 E N 0.124 120.272 120.200 -0.088 0.000 2.265 53 E HA -0.135 4.218 4.350 0.004 0.000 0.196 53 E C 0.544 177.068 176.600 -0.126 0.000 0.996 53 E CA 0.546 56.891 56.400 -0.092 0.000 0.832 53 E CB -0.815 28.842 29.700 -0.071 0.000 0.756 53 E HN 0.147 nan 8.360 nan 0.000 0.491 54 N N 2.378 121.002 118.700 -0.127 0.000 2.420 54 N HA 0.061 4.803 4.740 0.004 0.000 0.249 54 N C -1.698 173.681 175.510 -0.218 0.000 1.033 54 N CA -1.734 51.220 53.050 -0.160 0.000 0.944 54 N CB 1.511 39.954 38.487 -0.074 0.000 1.113 54 N HN -0.049 nan 8.380 nan 0.000 0.502 55 P HA 0.041 nan 4.420 nan 0.000 0.251 55 P C -0.245 176.881 177.300 -0.291 0.000 1.223 55 P CA 0.278 63.167 63.100 -0.353 0.000 0.796 55 P CB 0.235 31.698 31.700 -0.394 0.000 1.068 56 Y N 0.786 121.106 120.300 0.033 0.000 2.240 56 Y HA 0.459 5.011 4.550 0.004 0.000 0.341 56 Y C 1.330 177.257 175.900 0.046 0.000 1.326 56 Y CA -0.268 57.865 58.100 0.056 0.000 1.569 56 Y CB 0.092 38.614 38.460 0.104 0.000 1.426 56 Y HN -0.057 nan 8.280 nan 0.000 0.587 57 N N -1.598 117.256 118.700 0.257 0.000 3.452 57 N HA 0.176 4.918 4.740 0.004 0.000 0.231 57 N C -2.083 173.514 175.510 0.145 0.000 1.264 57 N CA -0.308 52.841 53.050 0.165 0.000 0.928 57 N CB 1.700 40.241 38.487 0.090 0.000 1.547 57 N HN 0.645 nan 8.380 nan 0.000 0.509 58 T N 2.227 116.852 114.554 0.118 0.000 2.916 58 T HA 0.506 4.858 4.350 0.004 0.000 0.298 58 T C -2.830 171.833 174.700 -0.060 0.000 1.031 58 T CA -0.741 61.375 62.100 0.027 0.000 0.993 58 T CB 2.202 71.034 68.868 -0.061 0.000 1.045 58 T HN 0.285 nan 8.240 nan 0.000 0.454 59 P HA 0.350 nan 4.420 nan 0.000 0.269 59 P C -1.069 176.060 177.300 -0.285 0.000 1.209 59 P CA -0.344 62.559 63.100 -0.329 0.000 0.776 59 P CB 0.653 32.243 31.700 -0.182 0.000 0.876 60 V N 4.267 123.949 119.914 -0.386 0.000 3.049 60 V HA 0.864 4.987 4.120 0.004 0.000 0.309 60 V C -1.406 174.656 176.094 -0.053 0.000 1.148 60 V CA -0.603 61.576 62.300 -0.202 0.000 0.990 60 V CB 1.301 32.978 31.823 -0.242 0.000 1.039 60 V HN 0.616 nan 8.190 nan 0.000 0.430 61 F N 2.833 122.648 119.950 -0.225 0.000 3.122 61 F HA 0.971 5.501 4.527 0.004 0.000 0.325 61 F C -0.771 175.008 175.800 -0.035 0.000 1.162 61 F CA -0.612 57.316 58.000 -0.119 0.000 0.876 61 F CB 1.034 40.047 39.000 0.022 0.000 1.429 61 F HN 0.806 nan 8.300 nan 0.000 0.484 62 A N 1.078 123.955 122.820 0.095 0.000 2.374 62 A HA 0.922 5.244 4.320 0.004 0.000 0.317 62 A C -0.750 177.044 177.584 0.349 0.000 1.094 62 A CA -0.574 51.519 52.037 0.093 0.000 0.765 62 A CB 1.302 20.329 19.000 0.044 0.000 1.268 62 A HN 1.185 nan 8.150 nan 0.000 0.438 63 I N -2.190 118.560 120.570 0.299 0.000 3.767 63 I HA 0.761 4.934 4.170 0.004 0.000 0.276 63 I C -0.823 175.326 176.117 0.053 0.000 1.128 63 I CA -1.195 60.246 61.300 0.236 0.000 1.212 63 I CB 1.395 39.475 38.000 0.133 0.000 1.369 63 I HN 0.376 nan 8.210 nan 0.000 0.459 70 K N 0.718 120.999 120.400 -0.198 0.000 2.480 70 K HA 0.652 4.975 4.320 0.004 0.000 0.258 70 K C -1.188 175.293 176.600 -0.198 0.000 0.990 70 K CA -0.964 55.240 56.287 -0.138 0.000 0.857 70 K CB 1.948 34.436 32.500 -0.020 0.000 1.384 70 K HN 0.316 nan 8.250 nan 0.000 0.446 71 W N 1.623 122.904 121.300 -0.031 0.000 2.316 71 W HA 0.394 5.055 4.660 0.003 0.000 0.321 71 W C 0.463 176.953 176.519 -0.049 0.000 1.203 71 W CA -0.301 57.022 57.345 -0.037 0.000 1.214 71 W CB 0.645 30.085 29.460 -0.033 0.000 1.169 71 W HN 0.254 nan 8.180 nan 0.000 0.561 72 R N 3.000 123.605 120.500 0.175 0.000 2.589 72 R HA 0.330 4.672 4.340 0.004 0.000 0.293 72 R C -0.528 175.795 176.300 0.037 0.000 0.963 72 R CA -0.926 55.215 56.100 0.069 0.000 0.905 72 R CB 1.152 31.462 30.300 0.017 0.000 1.144 72 R HN 0.499 nan 8.270 nan 0.000 0.459 73 K N 4.264 124.662 120.400 -0.004 0.000 2.297 73 K HA 0.173 4.495 4.320 0.004 0.000 0.286 73 K C -1.275 175.234 176.600 -0.152 0.000 1.053 73 K CA -0.505 55.732 56.287 -0.084 0.000 0.940 73 K CB 0.708 33.165 32.500 -0.071 0.000 1.019 73 K HN 0.306 nan 8.250 nan 0.000 0.475 74 L N 5.821 126.826 121.223 -0.363 0.000 2.349 74 L HA 0.370 4.713 4.340 0.004 0.000 0.278 74 L C -1.402 175.155 176.870 -0.522 0.000 0.996 74 L CA -0.621 53.929 54.840 -0.482 0.000 0.825 74 L CB 1.737 43.309 42.059 -0.812 0.000 1.243 74 L HN 0.351 nan 8.230 nan 0.000 0.412 75 V N 3.624 123.369 119.914 -0.282 0.000 2.547 75 V HA 0.371 4.493 4.120 0.004 0.000 0.299 75 V C -0.436 175.543 176.094 -0.193 0.000 1.040 75 V CA -0.663 61.422 62.300 -0.359 0.000 0.913 75 V CB 1.694 33.125 31.823 -0.653 0.000 0.992 75 V HN 0.708 nan 8.190 nan 0.000 0.449 76 D N 2.873 123.223 120.400 -0.085 0.000 2.522 76 D HA 0.254 4.896 4.640 0.004 0.000 0.218 76 D C 0.351 176.642 176.300 -0.015 0.000 1.149 76 D CA -0.180 53.906 54.000 0.143 0.000 0.981 76 D CB -0.029 41.028 40.800 0.427 0.000 1.041 76 D HN 0.448 nan 8.370 nan 0.000 0.518 77 F N 1.343 121.396 119.950 0.172 0.000 2.769 77 F HA 0.175 4.705 4.527 0.004 0.000 0.304 77 F C 2.185 178.078 175.800 0.154 0.000 1.158 77 F CA -0.332 57.761 58.000 0.155 0.000 1.398 77 F CB 0.227 39.333 39.000 0.177 0.000 1.094 77 F HN 0.154 nan 8.300 nan 0.000 0.553 78 R N 0.395 121.047 120.500 0.254 0.000 2.119 78 R HA -0.191 4.151 4.340 0.004 0.000 0.246 78 R C 1.979 178.363 176.300 0.140 0.000 1.146 78 R CA 1.577 57.769 56.100 0.153 0.000 0.962 78 R CB -0.222 30.094 30.300 0.027 0.000 0.863 78 R HN 0.265 nan 8.270 nan 0.000 0.442 79 E N 0.454 120.742 120.200 0.146 0.000 2.106 79 E HA -0.160 4.192 4.350 0.004 0.000 0.192 79 E C 1.970 178.654 176.600 0.140 0.000 0.984 79 E CA 0.757 57.227 56.400 0.118 0.000 0.806 79 E CB -0.185 29.581 29.700 0.109 0.000 0.750 79 E HN 0.163 nan 8.360 nan 0.000 0.458 80 L N 1.870 123.233 121.223 0.232 0.000 2.072 80 L HA -0.076 4.267 4.340 0.004 0.000 0.205 80 L C 1.577 178.631 176.870 0.306 0.000 1.079 80 L CA 1.528 56.519 54.840 0.251 0.000 0.752 80 L CB -0.672 41.601 42.059 0.356 0.000 0.906 80 L HN -0.051 nan 8.230 nan 0.000 0.436 81 N N 0.428 119.326 118.700 0.330 0.000 2.061 81 N HA -0.229 4.513 4.740 0.004 0.000 0.193 81 N C 1.746 177.329 175.510 0.122 0.000 1.030 81 N CA 1.741 54.926 53.050 0.224 0.000 0.856 81 N CB -0.299 38.288 38.487 0.167 0.000 1.023 81 N HN 0.440 nan 8.380 nan 0.000 0.424 82 K N 0.642 121.101 120.400 0.100 0.000 2.063 82 K HA -0.064 4.258 4.320 0.004 0.000 0.208 82 K C 1.798 178.415 176.600 0.028 0.000 1.048 82 K CA 1.154 57.468 56.287 0.046 0.000 0.928 82 K CB -0.091 32.430 32.500 0.035 0.000 0.713 82 K HN 0.272 nan 8.250 nan 0.000 0.442 83 R N 0.374 120.902 120.500 0.047 0.000 2.310 83 R HA 0.061 4.404 4.340 0.004 0.000 0.202 83 R C 0.226 176.547 176.300 0.036 0.000 0.933 83 R CA 0.275 56.381 56.100 0.010 0.000 1.054 83 R CB 0.153 30.431 30.300 -0.037 0.000 0.985 83 R HN -0.016 nan 8.270 nan 0.000 0.489 84 T N 3.107 117.724 114.554 0.105 0.000 2.814 84 T HA 0.011 4.364 4.350 0.004 0.000 0.297 84 T C 0.228 174.864 174.700 -0.108 0.000 0.956 84 T CA -0.331 61.849 62.100 0.134 0.000 1.123 84 T CB 1.092 70.128 68.868 0.279 0.000 0.902 84 T HN 0.273 nan 8.240 nan 0.000 0.528 85 Q N 3.113 122.811 119.800 -0.170 0.000 2.379 85 Q HA -0.049 4.293 4.340 0.004 0.000 0.320 85 Q C -0.759 174.832 176.000 -0.681 0.000 1.153 85 Q CA 0.084 55.688 55.803 -0.332 0.000 0.993 85 Q CB 0.455 29.008 28.738 -0.308 0.000 1.265 85 Q HN 0.437 nan 8.270 nan 0.000 0.423 86 D N 0.929 120.992 120.400 -0.562 0.000 2.387 86 D HA 0.437 5.080 4.640 0.004 0.000 0.251 86 D C -0.699 175.093 176.300 -0.847 0.000 1.141 86 D CA -0.096 53.537 54.000 -0.611 0.000 0.987 86 D CB 0.452 41.097 40.800 -0.258 0.000 1.116 86 D HN 0.409 nan 8.370 nan 0.000 0.491 96 H N 1.766 120.794 119.070 -0.069 0.000 2.473 96 H HA 0.570 5.128 4.556 0.004 0.000 0.327 96 H C -1.943 173.241 175.328 -0.239 0.000 1.105 96 H CA -0.961 54.913 56.048 -0.289 0.000 1.280 96 H CB 1.159 30.775 29.762 -0.243 0.000 1.450 96 H HN 0.161 nan 8.280 nan 0.000 0.492 97 P HA 0.230 nan 4.420 nan 0.000 0.270 97 P C -0.110 176.811 177.300 -0.632 0.000 1.551 97 P CA -0.481 62.276 63.100 -0.571 0.000 1.049 97 P CB 1.170 32.622 31.700 -0.413 0.000 1.397 98 A N 3.330 125.954 122.820 -0.327 0.000 2.245 98 A HA -0.054 4.268 4.320 0.004 0.000 0.217 98 A C 2.026 179.508 177.584 -0.171 0.000 1.171 98 A CA 1.724 53.657 52.037 -0.173 0.000 0.688 98 A CB -0.983 17.987 19.000 -0.050 0.000 0.781 98 A HN 0.564 nan 8.150 nan 0.000 0.479 99 G N -0.709 107.977 108.800 -0.191 0.000 2.494 99 G HA2 0.041 4.003 3.960 0.004 0.000 0.216 99 G HA3 0.041 4.003 3.960 0.004 0.000 0.216 99 G C 1.318 176.128 174.900 -0.150 0.000 1.140 99 G CA 0.768 45.785 45.100 -0.139 0.000 0.801 99 G HN 0.432 nan 8.290 nan 0.000 0.536 100 L N 1.942 123.047 121.223 -0.198 0.000 1.990 100 L HA -0.128 4.214 4.340 0.004 0.000 0.213 100 L C 2.964 179.725 176.870 -0.182 0.000 1.072 100 L CA 2.689 57.432 54.840 -0.162 0.000 0.755 100 L CB -0.521 41.430 42.059 -0.181 0.000 0.889 100 L HN 0.439 nan 8.230 nan 0.000 0.432 101 K N -0.842 119.436 120.400 -0.203 0.000 2.362 101 K HA -0.224 4.098 4.320 0.004 0.000 0.202 101 K C 1.727 178.178 176.600 -0.249 0.000 1.045 101 K CA 1.786 57.923 56.287 -0.251 0.000 0.936 101 K CB -0.342 32.024 32.500 -0.222 0.000 0.747 101 K HN 0.418 nan 8.250 nan 0.000 0.467 102 K N 0.362 120.653 120.400 -0.182 0.000 2.242 102 K HA 0.081 4.403 4.320 0.004 0.000 0.200 102 K C 0.440 176.952 176.600 -0.148 0.000 1.050 102 K CA -0.314 55.884 56.287 -0.148 0.000 0.981 102 K CB -0.047 32.394 32.500 -0.099 0.000 0.795 102 K HN 0.089 nan 8.250 nan 0.000 0.477 103 N N 2.255 120.869 118.700 -0.142 0.000 2.236 103 N HA -0.113 4.630 4.740 0.004 0.000 0.238 103 N C 0.711 176.130 175.510 -0.152 0.000 1.244 103 N CA 0.678 53.657 53.050 -0.119 0.000 0.848 103 N CB 0.612 39.042 38.487 -0.096 0.000 1.094 103 N HN 0.106 nan 8.380 nan 0.000 0.448 104 K N 0.330 120.661 120.400 -0.116 0.000 2.062 104 K HA 0.025 4.347 4.320 0.004 0.000 0.205 104 K C 0.084 176.588 176.600 -0.161 0.000 1.051 104 K CA 0.857 57.081 56.287 -0.106 0.000 0.941 104 K CB 0.138 32.602 32.500 -0.060 0.000 0.719 104 K HN 0.354 nan 8.250 nan 0.000 0.440 105 S N 0.018 115.554 115.700 -0.272 0.000 2.540 105 S HA 0.424 4.897 4.470 0.004 0.000 0.275 105 S C -1.179 173.188 174.600 -0.389 0.000 1.123 105 S CA -0.888 57.019 58.200 -0.488 0.000 0.907 105 S CB 2.718 65.505 63.200 -0.690 0.000 1.081 105 S HN -0.139 nan 8.310 nan 0.000 0.476 106 V N 2.239 121.984 119.914 -0.281 0.000 2.638 106 V HA 0.620 4.742 4.120 0.004 0.000 0.306 106 V C -0.362 175.775 176.094 0.071 0.000 1.052 106 V CA -0.507 61.786 62.300 -0.011 0.000 0.885 106 V CB 2.215 34.064 31.823 0.044 0.000 0.999 106 V HN 0.913 nan 8.190 nan 0.000 0.424 107 T N 3.753 118.419 114.554 0.188 0.000 2.855 107 T HA 0.646 4.999 4.350 0.004 0.000 0.281 107 T C -0.404 174.324 174.700 0.047 0.000 1.007 107 T CA -0.409 61.768 62.100 0.128 0.000 1.009 107 T CB 1.806 70.761 68.868 0.146 0.000 0.983 107 T HN 0.392 nan 8.240 nan 0.000 0.455 108 V N 4.262 124.160 119.914 -0.026 0.000 2.532 108 V HA 0.599 4.721 4.120 0.004 0.000 0.295 108 V C -0.352 175.636 176.094 -0.177 0.000 1.041 108 V CA -0.847 61.320 62.300 -0.221 0.000 0.926 108 V CB 1.241 32.905 31.823 -0.266 0.000 0.992 108 V HN 0.678 nan 8.190 nan 0.000 0.457 109 L N 2.657 123.746 121.223 -0.224 0.000 2.408 109 L HA 0.563 4.905 4.340 0.004 0.000 0.268 109 L C -0.867 175.924 176.870 -0.131 0.000 0.986 109 L CA -0.633 54.120 54.840 -0.145 0.000 0.820 109 L CB 2.270 44.252 42.059 -0.129 0.000 1.303 109 L HN 0.517 nan 8.230 nan 0.000 0.411 110 D N 2.190 122.537 120.400 -0.088 0.000 2.365 110 D HA 0.243 4.886 4.640 0.004 0.000 0.237 110 D C 0.255 176.521 176.300 -0.058 0.000 1.190 110 D CA -0.137 53.830 54.000 -0.056 0.000 0.867 110 D CB 1.645 42.423 40.800 -0.037 0.000 1.050 110 D HN 0.315 nan 8.370 nan 0.000 0.491 111 V N 2.197 122.067 119.914 -0.075 0.000 2.982 111 V HA 0.489 4.611 4.120 0.004 0.000 0.368 111 V C 1.380 177.328 176.094 -0.244 0.000 1.350 111 V CA 0.152 62.361 62.300 -0.151 0.000 1.251 111 V CB 0.486 32.198 31.823 -0.186 0.000 1.284 111 V HN 0.419 nan 8.190 nan 0.000 0.533 112 G N 0.607 109.375 108.800 -0.054 0.000 2.484 112 G HA2 -0.125 3.838 3.960 0.004 0.000 0.218 112 G HA3 -0.125 3.838 3.960 0.004 0.000 0.218 112 G C 0.982 175.904 174.900 0.036 0.000 1.130 112 G CA 0.945 46.092 45.100 0.078 0.000 0.784 112 G HN 0.597 nan 8.290 nan 0.000 0.543 113 D N 1.569 122.024 120.400 0.092 0.000 2.178 113 D HA -0.125 4.518 4.640 0.004 0.000 0.201 113 D C 2.747 179.102 176.300 0.091 0.000 0.980 113 D CA 0.986 55.162 54.000 0.295 0.000 0.842 113 D CB -0.139 40.740 40.800 0.131 0.000 0.948 113 D HN 0.350 nan 8.370 nan 0.000 0.472 114 A N 1.271 123.878 122.820 -0.355 0.000 1.927 114 A HA -0.260 4.063 4.320 0.004 0.000 0.220 114 A C 1.955 179.106 177.584 -0.721 0.000 1.185 114 A CA 1.461 53.090 52.037 -0.678 0.000 0.639 114 A CB -1.190 17.042 19.000 -1.279 0.000 0.820 114 A HN 0.227 nan 8.150 nan 0.000 0.451 115 Y N -1.041 118.943 120.300 -0.527 0.000 2.128 115 Y HA -0.214 4.338 4.550 0.004 0.000 0.284 115 Y C 2.149 177.917 175.900 -0.219 0.000 1.154 115 Y CA 1.325 59.168 58.100 -0.428 0.000 1.149 115 Y CB -1.344 36.832 38.460 -0.473 0.000 0.976 115 Y HN 0.317 nan 8.280 nan 0.000 0.505 116 F N 0.531 120.570 119.950 0.148 0.000 2.135 116 F HA -0.387 4.142 4.527 0.004 0.000 0.300 116 F C 2.644 178.518 175.800 0.122 0.000 1.074 116 F CA 1.731 59.817 58.000 0.143 0.000 1.262 116 F CB -1.093 37.968 39.000 0.102 0.000 1.013 116 F HN 0.146 nan 8.300 nan 0.000 0.489 117 S N -0.056 115.798 115.700 0.257 0.000 2.343 117 S HA -0.122 4.351 4.470 0.004 0.000 0.219 117 S C 0.961 175.678 174.600 0.195 0.000 1.033 117 S CA 0.756 59.082 58.200 0.210 0.000 1.014 117 S CB -1.312 62.012 63.200 0.207 0.000 0.915 117 S HN 0.020 nan 8.310 nan 0.000 0.435 118 V N 5.510 125.549 119.914 0.208 0.000 2.673 118 V HA 0.214 4.337 4.120 0.004 0.000 0.303 118 V C -1.921 174.272 176.094 0.166 0.000 1.046 118 V CA -1.339 61.081 62.300 0.201 0.000 1.126 118 V CB -0.122 31.857 31.823 0.259 0.000 0.934 118 V HN 0.434 nan 8.190 nan 0.000 0.487 119 P HA 0.297 nan 4.420 nan 0.000 0.284 119 P C -0.844 176.528 177.300 0.120 0.000 1.253 119 P CA -0.622 62.554 63.100 0.126 0.000 0.800 119 P CB 1.672 33.436 31.700 0.106 0.000 0.961 120 L N 2.789 124.082 121.223 0.116 0.000 2.312 120 L HA 0.352 4.694 4.340 0.004 0.000 0.281 120 L C 0.161 177.094 176.870 0.105 0.000 1.070 120 L CA -0.327 54.576 54.840 0.104 0.000 0.805 120 L CB 0.042 42.147 42.059 0.077 0.000 1.174 120 L HN 0.316 nan 8.230 nan 0.000 0.434 121 D N 2.479 122.944 120.400 0.108 0.000 2.648 121 D HA -0.135 4.508 4.640 0.004 0.000 0.229 121 D C 1.222 177.590 176.300 0.114 0.000 1.119 121 D CA 1.233 55.298 54.000 0.109 0.000 0.850 121 D CB 0.857 41.726 40.800 0.116 0.000 1.169 121 D HN 0.772 nan 8.370 nan 0.000 0.489 122 E N 2.360 122.610 120.200 0.083 0.000 2.118 122 E HA -0.266 4.087 4.350 0.004 0.000 0.195 122 E C 0.662 177.286 176.600 0.040 0.000 0.992 122 E CA 1.277 57.712 56.400 0.058 0.000 0.804 122 E CB -0.096 29.631 29.700 0.044 0.000 0.741 122 E HN 0.541 nan 8.360 nan 0.000 0.458 123 D N -0.493 119.945 120.400 0.062 0.000 2.347 123 D HA -0.063 4.579 4.640 0.004 0.000 0.215 123 D C 1.092 177.391 176.300 -0.002 0.000 0.976 123 D CA 0.579 54.598 54.000 0.032 0.000 0.884 123 D CB 0.003 40.846 40.800 0.072 0.000 0.915 123 D HN 0.245 nan 8.370 nan 0.000 0.526 124 F N 1.347 121.235 119.950 -0.102 0.000 2.678 124 F HA 0.152 4.682 4.527 0.004 0.000 0.291 124 F C 2.076 177.743 175.800 -0.222 0.000 1.123 124 F CA -0.047 57.877 58.000 -0.126 0.000 1.395 124 F CB 0.254 39.264 39.000 0.016 0.000 1.121 124 F HN -0.297 nan 8.300 nan 0.000 0.592 125 R N 1.209 121.660 120.500 -0.082 0.000 2.119 125 R HA -0.247 4.095 4.340 0.004 0.000 0.246 125 R C 2.184 178.382 176.300 -0.170 0.000 1.146 125 R CA 2.195 58.243 56.100 -0.088 0.000 0.962 125 R CB -0.710 29.592 30.300 0.004 0.000 0.863 125 R HN 0.378 nan 8.270 nan 0.000 0.442 126 K N -0.061 120.172 120.400 -0.278 0.000 2.160 126 K HA -0.199 4.123 4.320 0.004 0.000 0.206 126 K C 1.214 177.752 176.600 -0.104 0.000 1.047 126 K CA 1.721 57.900 56.287 -0.180 0.000 0.930 126 K CB -0.399 31.980 32.500 -0.201 0.000 0.720 126 K HN 0.227 nan 8.250 nan 0.000 0.450 127 Y N 2.438 122.523 120.300 -0.359 0.000 2.571 127 Y HA -0.036 4.516 4.550 0.004 0.000 0.294 127 Y C 2.222 177.973 175.900 -0.249 0.000 1.141 127 Y CA 1.043 58.817 58.100 -0.543 0.000 1.308 127 Y CB -0.606 37.239 38.460 -1.025 0.000 1.002 127 Y HN 0.342 nan 8.280 nan 0.000 0.551 128 T N -2.751 111.812 114.554 0.015 0.000 3.107 128 T HA 0.461 4.813 4.350 0.004 0.000 0.249 128 T C 0.967 175.934 174.700 0.445 0.000 1.096 128 T CA 0.063 62.318 62.100 0.259 0.000 1.012 128 T CB -0.524 68.451 68.868 0.179 0.000 0.977 128 T HN 0.203 nan 8.240 nan 0.000 0.527 129 A N 1.957 124.947 122.820 0.284 0.000 2.584 129 A HA 0.466 4.789 4.320 0.004 0.000 0.239 129 A C 0.035 177.791 177.584 0.286 0.000 1.043 129 A CA -0.191 51.977 52.037 0.218 0.000 0.756 129 A CB -0.789 18.301 19.000 0.150 0.000 0.963 129 A HN 0.781 nan 8.150 nan 0.000 0.511 130 F N -0.202 119.825 119.950 0.129 0.000 2.650 130 F HA 0.861 5.390 4.527 0.004 0.000 0.320 130 F C -0.263 175.562 175.800 0.042 0.000 1.091 130 F CA -0.853 57.184 58.000 0.061 0.000 0.962 130 F CB 1.442 40.469 39.000 0.046 0.000 1.363 130 F HN 0.322 nan 8.300 nan 0.000 0.482 131 T N 2.396 117.048 114.554 0.164 0.000 2.861 131 T HA 0.581 4.934 4.350 0.004 0.000 0.287 131 T C -0.650 174.101 174.700 0.085 0.000 1.003 131 T CA -0.463 61.653 62.100 0.025 0.000 0.977 131 T CB 1.517 70.367 68.868 -0.030 0.000 0.996 131 T HN 0.557 nan 8.240 nan 0.000 0.448 132 I N 5.467 126.067 120.570 0.051 0.000 2.321 132 I HA 0.315 4.487 4.170 0.004 0.000 0.291 132 I C -1.955 174.151 176.117 -0.018 0.000 0.998 132 I CA -2.449 58.881 61.300 0.050 0.000 1.227 132 I CB 1.519 39.572 38.000 0.088 0.000 1.368 132 I HN 0.311 nan 8.210 nan 0.000 0.466 133 P HA 0.046 nan 4.420 nan 0.000 0.275 133 P C -0.604 176.672 177.300 -0.040 0.000 1.227 133 P CA -0.279 62.795 63.100 -0.044 0.000 0.781 133 P CB 1.459 33.129 31.700 -0.050 0.000 0.906 134 S N 3.232 118.908 115.700 -0.039 0.000 2.433 134 S HA 0.365 4.838 4.470 0.004 0.000 0.310 134 S C 0.390 174.971 174.600 -0.032 0.000 1.097 134 S CA -0.854 57.324 58.200 -0.037 0.000 1.103 134 S CB -0.371 62.806 63.200 -0.039 0.000 0.992 134 S HN 0.259 nan 8.310 nan 0.000 0.469 135 I N 4.958 125.509 120.570 -0.031 0.000 2.906 135 I HA -0.101 4.072 4.170 0.004 0.000 0.302 135 I C 1.194 177.298 176.117 -0.022 0.000 1.220 135 I CA 0.416 61.701 61.300 -0.026 0.000 1.441 135 I CB -0.098 37.886 38.000 -0.026 0.000 1.336 135 I HN 0.868 nan 8.210 nan 0.000 0.565 136 N N 6.080 124.769 118.700 -0.018 0.000 2.735 136 N HA -0.271 4.472 4.740 0.004 0.000 0.248 136 N C 0.142 175.641 175.510 -0.017 0.000 1.083 136 N CA 1.073 54.114 53.050 -0.015 0.000 0.703 136 N CB -1.081 37.398 38.487 -0.013 0.000 1.005 136 N HN 0.827 nan 8.380 nan 0.000 0.550 137 N N -0.816 117.872 118.700 -0.019 0.000 2.686 137 N HA -0.247 4.495 4.740 0.004 0.000 0.249 137 N C 0.458 175.954 175.510 -0.023 0.000 1.082 137 N CA 1.366 54.403 53.050 -0.022 0.000 0.725 137 N CB -0.719 37.757 38.487 -0.018 0.000 1.009 137 N HN 0.738 nan 8.380 nan 0.000 0.545 138 E N -0.532 119.654 120.200 -0.024 0.000 2.150 138 E HA -0.044 4.308 4.350 0.004 0.000 0.193 138 E C 0.201 176.784 176.600 -0.028 0.000 0.985 138 E CA 0.977 57.362 56.400 -0.024 0.000 0.814 138 E CB 0.177 29.864 29.700 -0.023 0.000 0.752 138 E HN 0.268 nan 8.360 nan 0.000 0.466 139 T N 1.194 115.729 114.554 -0.033 0.000 2.933 139 T HA 0.257 4.610 4.350 0.004 0.000 0.305 139 T C -2.671 172.001 174.700 -0.047 0.000 1.092 139 T CA -1.386 60.690 62.100 -0.040 0.000 1.008 139 T CB 2.121 70.963 68.868 -0.042 0.000 1.102 139 T HN -0.091 nan 8.240 nan 0.000 0.469 140 P HA 0.229 nan 4.420 nan 0.000 0.269 140 P C 0.423 177.678 177.300 -0.074 0.000 1.209 140 P CA -0.162 62.902 63.100 -0.061 0.000 0.776 140 P CB 0.319 31.980 31.700 -0.066 0.000 0.876 141 G N 1.761 110.515 108.800 -0.075 0.000 2.664 141 G HA2 0.302 4.264 3.960 0.004 0.000 0.242 141 G HA3 0.302 4.264 3.960 0.004 0.000 0.242 141 G C -0.234 174.587 174.900 -0.133 0.000 1.225 141 G CA -0.544 44.505 45.100 -0.085 0.000 0.849 141 G HN 0.376 nan 8.290 nan 0.000 0.581 142 I N 1.106 121.582 120.570 -0.156 0.000 2.352 142 I HA 0.229 4.401 4.170 0.004 0.000 0.290 142 I C 0.698 176.564 176.117 -0.418 0.000 1.036 142 I CA -0.112 61.009 61.300 -0.298 0.000 1.336 142 I CB 0.950 38.770 38.000 -0.300 0.000 1.407 142 I HN 0.196 nan 8.210 nan 0.000 0.497 143 R N 6.125 126.336 120.500 -0.481 0.000 2.297 143 R HA 0.535 4.878 4.340 0.004 0.000 0.308 143 R C -1.212 174.688 176.300 -0.667 0.000 1.029 143 R CA -0.615 55.209 56.100 -0.460 0.000 0.929 143 R CB 1.206 31.336 30.300 -0.283 0.000 1.046 143 R HN 0.423 nan 8.270 nan 0.000 0.461 144 Y N -0.002 119.954 120.300 -0.573 0.000 2.609 144 Y HA 0.282 4.834 4.550 0.004 0.000 0.342 144 Y C 0.070 175.677 175.900 -0.487 0.000 1.058 144 Y CA -0.875 56.868 58.100 -0.595 0.000 1.055 144 Y CB 2.073 39.988 38.460 -0.908 0.000 1.292 144 Y HN 0.482 nan 8.280 nan 0.000 0.476 145 Q N -0.388 119.413 119.800 0.001 0.000 2.462 145 Q HA 0.548 4.890 4.340 0.004 0.000 0.285 145 Q C -2.193 173.933 176.000 0.209 0.000 1.035 145 Q CA -1.104 54.791 55.803 0.153 0.000 0.799 145 Q CB 2.235 31.026 28.738 0.088 0.000 1.452 145 Q HN 0.593 nan 8.270 nan 0.000 0.404 146 Y N 1.028 121.427 120.300 0.165 0.000 2.301 146 Y HA 0.311 4.863 4.550 0.004 0.000 0.325 146 Y C 0.885 176.828 175.900 0.071 0.000 1.203 146 Y CA -0.024 58.158 58.100 0.136 0.000 1.255 146 Y CB 1.218 39.742 38.460 0.105 0.000 1.232 146 Y HN 0.726 nan 8.280 nan 0.000 0.501 147 N N 0.304 119.136 118.700 0.221 0.000 2.460 147 N HA 0.064 4.807 4.740 0.004 0.000 0.193 147 N C -0.302 175.309 175.510 0.169 0.000 1.080 147 N CA 0.544 53.684 53.050 0.150 0.000 0.869 147 N CB 0.779 39.330 38.487 0.107 0.000 1.201 147 N HN 0.378 nan 8.380 nan 0.000 0.457 148 V N -1.059 118.996 119.914 0.235 0.000 3.177 148 V HA 0.507 4.629 4.120 0.004 0.000 0.319 148 V C 0.418 176.612 176.094 0.168 0.000 1.125 148 V CA -1.128 61.297 62.300 0.207 0.000 1.029 148 V CB 1.249 33.214 31.823 0.237 0.000 1.119 148 V HN -0.098 nan 8.190 nan 0.000 0.452 149 L N 2.248 123.516 121.223 0.075 0.000 2.628 149 L HA 0.241 4.583 4.340 0.004 0.000 0.274 149 L C -2.219 174.487 176.870 -0.274 0.000 1.209 149 L CA -0.777 54.035 54.840 -0.046 0.000 0.930 149 L CB -0.018 42.060 42.059 0.031 0.000 1.183 149 L HN 0.518 nan 8.230 nan 0.000 0.492 150 P HA 0.201 nan 4.420 nan 0.000 0.288 150 P C -1.253 175.726 177.300 -0.535 0.000 1.267 150 P CA -0.713 61.893 63.100 -0.823 0.000 0.815 150 P CB 0.820 31.700 31.700 -1.368 0.000 0.989 151 Q N 1.172 120.781 119.800 -0.318 0.000 2.327 151 Q HA 0.451 4.793 4.340 0.004 0.000 0.254 151 Q C 1.087 177.094 176.000 0.012 0.000 0.952 151 Q CA 0.094 55.810 55.803 -0.144 0.000 0.884 151 Q CB 0.135 28.924 28.738 0.085 0.000 1.224 151 Q HN 0.821 nan 8.270 nan 0.000 0.422 152 G N 1.122 109.936 108.800 0.023 0.000 2.195 152 G HA2 -0.258 3.705 3.960 0.004 0.000 0.246 152 G HA3 -0.258 3.705 3.960 0.004 0.000 0.246 152 G C -0.688 174.348 174.900 0.228 0.000 0.984 152 G CA -0.151 45.074 45.100 0.209 0.000 0.633 152 G HN 0.665 nan 8.290 nan 0.000 0.525 153 W N 2.088 123.215 121.300 -0.290 0.000 2.376 153 W HA 0.673 5.335 4.660 0.004 0.000 0.322 153 W C 1.236 177.584 176.519 -0.286 0.000 1.160 153 W CA -0.739 56.349 57.345 -0.428 0.000 1.218 153 W CB 1.097 30.077 29.460 -0.800 0.000 1.205 153 W HN 0.068 nan 8.180 nan 0.000 0.559 154 K N 2.846 122.898 120.400 -0.579 0.000 2.044 154 K HA -0.170 4.152 4.320 0.004 0.000 0.210 154 K C 1.904 177.966 176.600 -0.896 0.000 1.049 154 K CA 2.223 58.160 56.287 -0.583 0.000 0.927 154 K CB -0.706 31.584 32.500 -0.350 0.000 0.713 154 K HN 0.784 nan 8.250 nan 0.000 0.443 155 G N -0.058 107.633 108.800 -1.849 0.000 2.448 155 G HA2 -0.208 3.755 3.960 0.004 0.000 0.219 155 G HA3 -0.208 3.755 3.960 0.004 0.000 0.219 155 G C 1.409 175.619 174.900 -1.149 0.000 1.127 155 G CA 0.915 44.928 45.100 -1.813 0.000 0.766 155 G HN 0.332 nan 8.290 nan 0.000 0.552 156 S N 1.691 116.889 115.700 -0.837 0.000 2.354 156 S HA -0.099 4.373 4.470 0.004 0.000 0.219 156 S C 0.391 174.802 174.600 -0.314 0.000 1.035 156 S CA 1.664 59.527 58.200 -0.562 0.000 1.037 156 S CB -0.973 61.577 63.200 -1.084 0.000 0.956 156 S HN 0.412 nan 8.310 nan 0.000 0.428 157 P HA -0.089 nan 4.420 nan 0.000 0.218 157 P C 1.245 178.504 177.300 -0.069 0.000 1.148 157 P CA 1.601 64.743 63.100 0.070 0.000 0.822 157 P CB -0.103 31.566 31.700 -0.052 0.000 0.784 158 A N 0.120 122.732 122.820 -0.348 0.000 1.832 158 A HA -0.161 4.161 4.320 0.004 0.000 0.214 158 A C 2.261 179.614 177.584 -0.385 0.000 1.200 158 A CA 1.615 53.354 52.037 -0.497 0.000 0.610 158 A CB -1.624 16.707 19.000 -1.115 0.000 0.842 158 A HN 0.043 nan 8.150 nan 0.000 0.444 159 I N -1.552 118.770 120.570 -0.413 0.000 2.113 159 I HA -0.218 3.954 4.170 0.004 0.000 0.242 159 I C 1.436 177.532 176.117 -0.035 0.000 1.064 159 I CA 1.172 62.351 61.300 -0.201 0.000 1.320 159 I CB -0.467 37.472 38.000 -0.103 0.000 1.028 159 I HN 0.379 nan 8.210 nan 0.000 0.406 160 F N 0.831 120.741 119.950 -0.067 0.000 2.669 160 F HA 0.144 4.673 4.527 0.004 0.000 0.353 160 F C 1.528 177.285 175.800 -0.071 0.000 1.192 160 F CA -0.110 57.876 58.000 -0.023 0.000 1.317 160 F CB -0.247 38.800 39.000 0.077 0.000 1.652 160 F HN 0.053 nan 8.300 nan 0.000 0.608 161 Q N 0.256 119.961 119.800 -0.159 0.000 2.481 161 Q HA -0.004 4.339 4.340 0.004 0.000 0.219 161 Q C 2.258 178.117 176.000 -0.235 0.000 0.920 161 Q CA 1.572 57.283 55.803 -0.153 0.000 0.915 161 Q CB -0.097 28.569 28.738 -0.119 0.000 1.057 161 Q HN 0.401 nan 8.270 nan 0.000 0.581 162 S N -0.377 115.182 115.700 -0.236 0.000 2.370 162 S HA -0.147 4.326 4.470 0.004 0.000 0.226 162 S C 2.022 176.435 174.600 -0.313 0.000 1.033 162 S CA 1.576 59.647 58.200 -0.214 0.000 1.011 162 S CB -0.686 62.416 63.200 -0.164 0.000 0.852 162 S HN 0.322 nan 8.310 nan 0.000 0.457 163 S N 1.573 116.958 115.700 -0.526 0.000 2.383 163 S HA 0.040 4.513 4.470 0.004 0.000 0.227 163 S C 1.802 175.962 174.600 -0.734 0.000 1.026 163 S CA 1.400 59.161 58.200 -0.731 0.000 0.981 163 S CB -0.465 61.983 63.200 -1.252 0.000 0.818 163 S HN 0.491 nan 8.310 nan 0.000 0.472 164 M N 2.250 121.441 119.600 -0.681 0.000 2.200 164 M HA -0.016 4.466 4.480 0.004 0.000 0.265 164 M C 1.922 178.084 176.300 -0.230 0.000 1.066 164 M CA 1.511 56.624 55.300 -0.311 0.000 1.127 164 M CB -1.395 31.163 32.600 -0.070 0.000 1.379 164 M HN 0.194 nan 8.290 nan 0.000 0.420 165 T N 0.734 115.168 114.554 -0.200 0.000 2.652 165 T HA -0.173 4.180 4.350 0.004 0.000 0.267 165 T C 1.785 176.399 174.700 -0.143 0.000 1.039 165 T CA 1.812 63.833 62.100 -0.133 0.000 1.153 165 T CB -0.295 68.511 68.868 -0.104 0.000 0.863 165 T HN 0.411 nan 8.240 nan 0.000 0.428 166 K N 1.104 121.400 120.400 -0.173 0.000 2.032 166 K HA -0.151 4.171 4.320 0.004 0.000 0.218 166 K C 2.325 178.828 176.600 -0.161 0.000 1.054 166 K CA 1.977 58.178 56.287 -0.143 0.000 0.941 166 K CB -0.670 31.734 32.500 -0.160 0.000 0.720 166 K HN 0.548 nan 8.250 nan 0.000 0.449 167 I N -1.209 119.162 120.570 -0.331 0.000 2.830 167 I HA -0.143 4.030 4.170 0.004 0.000 0.263 167 I C 1.784 177.715 176.117 -0.310 0.000 1.230 167 I CA 1.112 62.154 61.300 -0.430 0.000 1.480 167 I CB -0.317 37.158 38.000 -0.875 0.000 1.095 167 I HN 0.060 nan 8.210 nan 0.000 0.455 168 L N 0.233 121.318 121.223 -0.230 0.000 2.357 168 L HA 0.067 4.409 4.340 0.004 0.000 0.211 168 L C 2.621 179.446 176.870 -0.074 0.000 1.075 168 L CA 0.285 55.018 54.840 -0.178 0.000 0.830 168 L CB -0.393 41.594 42.059 -0.121 0.000 0.996 168 L HN 0.085 nan 8.230 nan 0.000 0.467 169 E N 0.664 120.836 120.200 -0.047 0.000 2.082 169 E HA -0.250 4.103 4.350 0.004 0.000 0.215 169 E C -0.365 176.255 176.600 0.032 0.000 1.048 169 E CA 2.000 58.398 56.400 -0.002 0.000 0.869 169 E CB -1.696 28.006 29.700 0.003 0.000 0.773 169 E HN 0.307 nan 8.360 nan 0.000 0.466 170 P HA -0.200 nan 4.420 nan 0.000 0.206 170 P C 1.562 178.917 177.300 0.092 0.000 1.142 170 P CA 1.402 64.580 63.100 0.130 0.000 0.946 170 P CB -0.429 31.464 31.700 0.322 0.000 0.777 171 F N 0.057 119.969 119.950 -0.063 0.000 2.111 171 F HA -0.316 4.213 4.527 0.004 0.000 0.300 171 F C 2.354 178.123 175.800 -0.052 0.000 1.088 171 F CA 1.789 59.746 58.000 -0.072 0.000 1.243 171 F CB -0.427 38.459 39.000 -0.190 0.000 0.996 171 F HN -0.217 nan 8.300 nan 0.000 0.483 172 R N 0.172 120.740 120.500 0.115 0.000 2.075 172 R HA -0.163 4.179 4.340 0.004 0.000 0.230 172 R C 2.267 178.543 176.300 -0.041 0.000 1.140 172 R CA 1.939 58.068 56.100 0.048 0.000 0.928 172 R CB -0.490 29.841 30.300 0.051 0.000 0.834 172 R HN 0.230 nan 8.270 nan 0.000 0.429 173 K N 0.641 121.027 120.400 -0.024 0.000 2.160 173 K HA -0.226 4.096 4.320 0.004 0.000 0.206 173 K C 2.201 178.759 176.600 -0.069 0.000 1.047 173 K CA 1.555 57.822 56.287 -0.034 0.000 0.930 173 K CB -0.062 32.432 32.500 -0.009 0.000 0.720 173 K HN 0.333 nan 8.250 nan 0.000 0.450 174 Q N 0.320 120.053 119.800 -0.113 0.000 2.119 174 Q HA -0.083 4.259 4.340 0.004 0.000 0.201 174 Q C -0.136 175.737 176.000 -0.213 0.000 0.972 174 Q CA 0.941 56.649 55.803 -0.158 0.000 0.847 174 Q CB 0.048 28.663 28.738 -0.204 0.000 0.903 174 Q HN 0.279 nan 8.270 nan 0.000 0.433 175 N N 0.379 118.905 118.700 -0.289 0.000 2.776 175 N HA 0.166 4.908 4.740 0.004 0.000 0.245 175 N C -2.447 172.986 175.510 -0.128 0.000 1.121 175 N CA -1.217 51.685 53.050 -0.248 0.000 0.852 175 N CB 1.553 39.793 38.487 -0.411 0.000 1.142 175 N HN -0.079 nan 8.380 nan 0.000 0.514 176 P HA 0.001 nan 4.420 nan 0.000 0.245 176 P C 0.281 177.564 177.300 -0.028 0.000 1.212 176 P CA 0.647 63.721 63.100 -0.042 0.000 0.774 176 P CB 0.442 32.120 31.700 -0.036 0.000 0.999 177 D N -1.047 119.334 120.400 -0.033 0.000 2.323 177 D HA 0.048 4.690 4.640 0.004 0.000 0.209 177 D C 0.413 176.717 176.300 0.008 0.000 0.973 177 D CA 0.364 54.355 54.000 -0.015 0.000 0.874 177 D CB 0.022 40.812 40.800 -0.016 0.000 0.930 177 D HN 0.076 nan 8.370 nan 0.000 0.521 178 I N 1.013 121.595 120.570 0.020 0.000 2.359 178 I HA 0.214 4.386 4.170 0.004 0.000 0.294 178 I C -0.505 175.656 176.117 0.074 0.000 0.987 178 I CA -0.893 60.450 61.300 0.071 0.000 1.225 178 I CB 2.049 40.132 38.000 0.138 0.000 1.366 178 I HN -0.287 nan 8.210 nan 0.000 0.466 179 V N 7.504 127.459 119.914 0.068 0.000 2.472 179 V HA 0.458 4.581 4.120 0.004 0.000 0.290 179 V C 0.038 176.190 176.094 0.097 0.000 1.037 179 V CA -0.467 61.866 62.300 0.055 0.000 0.908 179 V CB 1.790 33.616 31.823 0.006 0.000 0.985 179 V HN 0.456 nan 8.190 nan 0.000 0.454 180 I N 4.753 125.388 120.570 0.108 0.000 2.466 180 I HA 0.448 4.621 4.170 0.004 0.000 0.289 180 I C -1.311 174.940 176.117 0.223 0.000 1.026 180 I CA -0.619 60.765 61.300 0.140 0.000 1.078 180 I CB 1.870 39.922 38.000 0.087 0.000 1.249 180 I HN 0.651 nan 8.210 nan 0.000 0.429 181 Y N 6.142 126.513 120.300 0.118 0.000 2.391 181 Y HA 0.380 4.932 4.550 0.004 0.000 0.341 181 Y C -0.618 175.442 175.900 0.266 0.000 0.965 181 Y CA -0.680 57.510 58.100 0.149 0.000 1.067 181 Y CB 1.743 40.271 38.460 0.114 0.000 1.199 181 Y HN 0.510 nan 8.280 nan 0.000 0.450 182 Q N 6.130 125.767 119.800 -0.271 0.000 2.314 182 Q HA 0.230 4.572 4.340 0.004 0.000 0.259 182 Q C -2.216 173.525 176.000 -0.432 0.000 0.951 182 Q CA -0.792 54.871 55.803 -0.232 0.000 0.909 182 Q CB 1.261 29.954 28.738 -0.074 0.000 1.236 182 Q HN 0.813 nan 8.270 nan 0.000 0.444 183 Y N 6.759 126.936 120.300 -0.205 0.000 2.326 183 Y HA 0.228 4.780 4.550 0.004 0.000 0.331 183 Y C 0.355 176.339 175.900 0.139 0.000 0.962 183 Y CA -0.483 57.570 58.100 -0.078 0.000 1.167 183 Y CB 0.754 39.226 38.460 0.020 0.000 1.148 183 Y HN 0.890 nan 8.280 nan 0.000 0.463 184 M N 1.783 121.104 119.600 -0.465 0.000 7.319 184 M HA -0.427 4.055 4.480 0.004 0.000 0.304 184 M C 0.524 176.876 176.300 0.086 0.000 0.480 184 M CA 2.341 57.531 55.300 -0.182 0.000 1.311 184 M CB -1.430 31.163 32.600 -0.012 0.000 0.421 184 M HN 0.740 nan 8.290 nan 0.000 0.665 185 D N 0.601 121.121 120.400 0.200 0.000 2.333 185 D HA 0.115 4.757 4.640 0.004 0.000 0.208 185 D C 0.034 176.411 176.300 0.128 0.000 0.984 185 D CA 0.595 54.725 54.000 0.217 0.000 0.873 185 D CB -0.030 40.890 40.800 0.200 0.000 0.935 185 D HN 0.360 nan 8.370 nan 0.000 0.521 186 D N 0.428 120.943 120.400 0.193 0.000 2.264 186 D HA 0.306 4.948 4.640 0.004 0.000 0.249 186 D C -0.291 175.999 176.300 -0.016 0.000 1.070 186 D CA -0.397 53.643 54.000 0.067 0.000 0.912 186 D CB 2.016 42.909 40.800 0.155 0.000 1.193 186 D HN -0.098 nan 8.370 nan 0.000 0.427 187 L N 2.377 123.480 121.223 -0.200 0.000 2.376 187 L HA 0.291 4.633 4.340 0.004 0.000 0.275 187 L C -1.583 175.150 176.870 -0.228 0.000 0.987 187 L CA -0.648 54.124 54.840 -0.113 0.000 0.828 187 L CB 1.079 43.078 42.059 -0.100 0.000 1.249 187 L HN 0.224 nan 8.230 nan 0.000 0.409 188 Y N 4.340 124.685 120.300 0.074 0.000 2.369 188 Y HA 0.563 5.115 4.550 0.004 0.000 0.337 188 Y C -0.145 175.814 175.900 0.099 0.000 0.961 188 Y CA -0.947 57.220 58.100 0.112 0.000 1.186 188 Y CB 1.430 39.998 38.460 0.178 0.000 1.139 188 Y HN 0.213 nan 8.280 nan 0.000 0.494 189 V N 2.939 122.951 119.914 0.163 0.000 2.370 189 V HA 0.829 4.951 4.120 0.004 0.000 0.283 189 V C 0.360 176.564 176.094 0.182 0.000 1.023 189 V CA -0.753 61.623 62.300 0.126 0.000 0.857 189 V CB 1.255 33.089 31.823 0.019 0.000 0.985 189 V HN 0.908 nan 8.190 nan 0.000 0.443 190 G N 2.752 111.652 108.800 0.167 0.000 2.643 190 G HA2 0.732 4.695 3.960 0.004 0.000 0.305 190 G HA3 0.732 4.695 3.960 0.004 0.000 0.305 190 G C -0.503 174.486 174.900 0.148 0.000 1.387 190 G CA 0.013 45.205 45.100 0.154 0.000 0.982 190 G HN 0.967 nan 8.290 nan 0.000 0.501 191 S N 0.215 116.028 115.700 0.189 0.000 2.903 191 S HA 0.638 5.110 4.470 0.004 0.000 0.314 191 S C -0.462 174.174 174.600 0.061 0.000 1.177 191 S CA -0.554 57.733 58.200 0.147 0.000 0.859 191 S CB 1.998 65.342 63.200 0.241 0.000 1.265 191 S HN 0.293 nan 8.310 nan 0.000 0.584 192 D N 0.112 120.549 120.400 0.060 0.000 2.500 192 D HA 0.362 5.004 4.640 0.004 0.000 0.217 192 D C 0.174 176.495 176.300 0.036 0.000 1.159 192 D CA -0.252 53.759 54.000 0.017 0.000 0.828 192 D CB -0.035 40.768 40.800 0.004 0.000 1.039 192 D HN 0.410 nan 8.370 nan 0.000 0.512 193 L N 1.464 122.739 121.223 0.087 0.000 2.473 193 L HA 0.116 4.458 4.340 0.004 0.000 0.280 193 L C 1.046 177.961 176.870 0.075 0.000 1.266 193 L CA -0.262 54.631 54.840 0.087 0.000 0.824 193 L CB -0.055 42.079 42.059 0.125 0.000 1.091 193 L HN 0.076 nan 8.230 nan 0.000 0.534 194 E N 0.685 120.926 120.200 0.067 0.000 2.392 194 E HA 0.080 4.432 4.350 0.004 0.000 0.256 194 E C 0.985 177.638 176.600 0.088 0.000 1.145 194 E CA -0.215 56.220 56.400 0.058 0.000 0.929 194 E CB 0.456 30.184 29.700 0.047 0.000 0.998 194 E HN 0.544 nan 8.360 nan 0.000 0.442 195 I N -0.670 119.946 120.570 0.077 0.000 2.185 195 I HA -0.221 3.951 4.170 0.004 0.000 0.246 195 I C 1.785 177.979 176.117 0.128 0.000 1.088 195 I CA 2.092 63.453 61.300 0.101 0.000 1.347 195 I CB -0.931 37.122 38.000 0.088 0.000 1.041 195 I HN 0.605 nan 8.210 nan 0.000 0.415 196 G N 0.324 109.179 108.800 0.093 0.000 2.394 196 G HA2 -0.174 3.788 3.960 0.004 0.000 0.214 196 G HA3 -0.174 3.788 3.960 0.004 0.000 0.214 196 G C 1.590 176.541 174.900 0.085 0.000 1.176 196 G CA 0.670 45.819 45.100 0.080 0.000 0.786 196 G HN 0.570 nan 8.290 nan 0.000 0.533 197 Q N -0.823 119.030 119.800 0.088 0.000 2.291 197 Q HA -0.062 4.280 4.340 0.004 0.000 0.205 197 Q C 2.116 178.177 176.000 0.102 0.000 0.970 197 Q CA 1.197 57.048 55.803 0.080 0.000 0.876 197 Q CB -0.124 28.655 28.738 0.069 0.000 0.935 197 Q HN 0.741 nan 8.270 nan 0.000 0.455 198 H N 0.791 119.886 119.070 0.042 0.000 2.284 198 H HA 0.052 4.611 4.556 0.004 0.000 0.304 198 H C 1.827 177.184 175.328 0.049 0.000 1.069 198 H CA 1.456 57.531 56.048 0.045 0.000 1.327 198 H CB 0.267 30.048 29.762 0.031 0.000 1.387 198 H HN -0.015 nan 8.280 nan 0.000 0.498 199 R N -0.567 119.989 120.500 0.093 0.000 2.139 199 R HA -0.116 4.226 4.340 0.004 0.000 0.243 199 R C 2.115 178.410 176.300 -0.008 0.000 1.145 199 R CA 1.765 57.883 56.100 0.029 0.000 0.976 199 R CB -0.297 30.050 30.300 0.077 0.000 0.866 199 R HN 0.403 nan 8.270 nan 0.000 0.449 200 T N 0.711 115.275 114.554 0.016 0.000 2.777 200 T HA -0.088 4.265 4.350 0.004 0.000 0.266 200 T C 1.649 176.370 174.700 0.034 0.000 1.040 200 T CA 1.058 63.175 62.100 0.027 0.000 1.141 200 T CB -0.050 68.841 68.868 0.040 0.000 0.868 200 T HN 0.031 nan 8.240 nan 0.000 0.444 201 K N 0.816 121.233 120.400 0.027 0.000 2.209 201 K HA 0.063 4.385 4.320 0.004 0.000 0.204 201 K C 1.968 178.620 176.600 0.087 0.000 1.048 201 K CA 0.602 56.962 56.287 0.121 0.000 0.940 201 K CB -0.478 32.086 32.500 0.107 0.000 0.729 201 K HN 0.238 nan 8.250 nan 0.000 0.451 202 I N 0.910 121.426 120.570 -0.090 0.000 2.163 202 I HA -0.200 3.972 4.170 0.004 0.000 0.240 202 I C 2.067 178.117 176.117 -0.112 0.000 1.081 202 I CA 1.306 62.511 61.300 -0.159 0.000 1.353 202 I CB -0.943 36.958 38.000 -0.164 0.000 1.054 202 I HN 0.252 nan 8.210 nan 0.000 0.407 203 E N 0.789 120.963 120.200 -0.043 0.000 2.085 203 E HA -0.273 4.079 4.350 0.004 0.000 0.194 203 E C 2.041 178.650 176.600 0.015 0.000 0.994 203 E CA 1.170 57.561 56.400 -0.014 0.000 0.801 203 E CB -0.179 29.526 29.700 0.009 0.000 0.743 203 E HN 0.505 nan 8.360 nan 0.000 0.453 204 E N 0.079 120.321 120.200 0.071 0.000 2.209 204 E HA -0.207 4.146 4.350 0.004 0.000 0.196 204 E C 2.056 178.739 176.600 0.137 0.000 0.993 204 E CA 0.720 57.225 56.400 0.175 0.000 0.819 204 E CB 0.027 29.921 29.700 0.323 0.000 0.745 204 E HN 0.083 nan 8.360 nan 0.000 0.477 205 L N 0.512 121.640 121.223 -0.159 0.000 2.145 205 L HA 0.058 4.400 4.340 0.004 0.000 0.201 205 L C 2.412 179.181 176.870 -0.168 0.000 1.075 205 L CA 1.497 56.047 54.840 -0.483 0.000 0.773 205 L CB -0.473 41.014 42.059 -0.954 0.000 0.936 205 L HN -0.082 nan 8.230 nan 0.000 0.451 206 R N -0.805 119.625 120.500 -0.116 0.000 2.105 206 R HA -0.162 4.181 4.340 0.004 0.000 0.239 206 R C 2.275 178.597 176.300 0.037 0.000 1.135 206 R CA 1.512 57.586 56.100 -0.043 0.000 0.967 206 R CB -0.163 30.112 30.300 -0.041 0.000 0.861 206 R HN 0.451 nan 8.270 nan 0.000 0.442 207 Q N -0.438 119.395 119.800 0.056 0.000 2.020 207 Q HA -0.227 4.115 4.340 0.004 0.000 0.202 207 Q C 2.050 178.143 176.000 0.156 0.000 0.982 207 Q CA 1.556 57.409 55.803 0.084 0.000 0.838 207 Q CB -0.680 28.104 28.738 0.076 0.000 0.899 207 Q HN 0.555 nan 8.270 nan 0.000 0.423 208 H N 0.635 119.762 119.070 0.094 0.000 2.426 208 H HA -0.070 4.488 4.556 0.004 0.000 0.298 208 H C 1.965 177.478 175.328 0.310 0.000 1.107 208 H CA 1.227 57.389 56.048 0.190 0.000 1.298 208 H CB 0.057 29.907 29.762 0.146 0.000 1.377 208 H HN 0.153 nan 8.280 nan 0.000 0.519 209 L N -0.620 120.816 121.223 0.355 0.000 2.202 209 L HA -0.075 4.268 4.340 0.004 0.000 0.205 209 L C 2.255 179.337 176.870 0.352 0.000 1.083 209 L CA 0.017 55.042 54.840 0.309 0.000 0.790 209 L CB -0.143 41.952 42.059 0.060 0.000 0.942 209 L HN 0.114 nan 8.230 nan 0.000 0.452 210 L N 1.129 122.471 121.223 0.199 0.000 2.651 210 L HA -0.140 4.203 4.340 0.004 0.000 0.236 210 L C 1.745 178.686 176.870 0.118 0.000 1.173 210 L CA 1.375 56.290 54.840 0.125 0.000 0.843 210 L CB -0.675 41.423 42.059 0.065 0.000 0.964 210 L HN 0.294 nan 8.230 nan 0.000 0.454 211 R N -3.165 117.445 120.500 0.183 0.000 2.865 211 R HA 0.332 4.674 4.340 0.004 0.000 0.370 211 R C -1.119 174.992 176.300 -0.314 0.000 1.168 211 R CA -0.479 55.574 56.100 -0.078 0.000 1.058 211 R CB -0.192 29.977 30.300 -0.218 0.000 1.419 211 R HN 0.072 nan 8.270 nan 0.000 0.580 234 L N 0.874 122.051 121.223 -0.075 0.000 2.352 234 L HA 0.570 4.912 4.340 0.004 0.000 0.269 234 L C -0.188 176.445 176.870 -0.395 0.000 1.034 234 L CA -0.870 53.992 54.840 0.036 0.000 0.806 234 L CB 0.887 43.076 42.059 0.215 0.000 1.244 234 L HN 0.280 nan 8.230 nan 0.000 0.447 235 H N 0.101 119.173 119.070 0.003 0.000 2.808 235 H HA 0.206 4.764 4.556 0.004 0.000 0.268 235 H C -2.218 172.670 175.328 -0.732 0.000 1.306 235 H CA -1.205 54.709 56.048 -0.224 0.000 1.565 235 H CB 0.995 30.721 29.762 -0.059 0.000 1.632 235 H HN 0.263 nan 8.280 nan 0.000 0.525 236 P HA -0.192 nan 4.420 nan 0.000 0.215 236 P C 1.582 178.485 177.300 -0.661 0.000 1.157 236 P CA 1.458 63.680 63.100 -1.464 0.000 0.868 236 P CB 0.376 31.483 31.700 -0.988 0.000 0.788 237 D N 0.947 121.138 120.400 -0.349 0.000 2.265 237 D HA -0.210 4.432 4.640 0.004 0.000 0.208 237 D C 1.200 177.460 176.300 -0.066 0.000 0.977 237 D CA 1.281 55.188 54.000 -0.156 0.000 0.871 237 D CB -0.441 40.298 40.800 -0.101 0.000 0.925 237 D HN 0.345 nan 8.370 nan 0.000 0.485 238 K N -1.093 119.275 120.400 -0.053 0.000 2.361 238 K HA 0.023 4.345 4.320 0.004 0.000 0.194 238 K C 0.210 176.959 176.600 0.248 0.000 1.032 238 K CA -0.493 55.844 56.287 0.082 0.000 1.048 238 K CB -0.222 32.328 32.500 0.084 0.000 0.842 238 K HN -0.038 nan 8.250 nan 0.000 0.526 239 W N 4.976 126.306 121.300 0.051 0.000 2.229 239 W HA 0.072 4.734 4.660 0.005 0.000 0.475 239 W C 0.113 176.659 176.519 0.046 0.000 0.936 239 W CA -0.551 56.829 57.345 0.058 0.000 1.783 239 W CB -1.311 28.181 29.460 0.052 0.000 1.760 239 W HN 0.024 nan 8.180 nan 0.000 0.318 240 T N -1.700 112.996 114.554 0.237 0.000 2.856 240 T HA 0.412 4.764 4.350 0.004 0.000 0.292 240 T C 0.011 174.786 174.700 0.126 0.000 0.980 240 T CA -0.859 61.332 62.100 0.151 0.000 1.091 240 T CB 1.878 70.810 68.868 0.107 0.000 0.936 240 T HN -0.044 nan 8.240 nan 0.000 0.503 241 V N 4.577 124.557 119.914 0.110 0.000 2.403 241 V HA 0.122 4.245 4.120 0.004 0.000 0.265 241 V C 0.620 176.761 176.094 0.077 0.000 1.034 241 V CA -0.339 62.016 62.300 0.093 0.000 1.036 241 V CB -0.241 31.643 31.823 0.102 0.000 1.032 241 V HN 0.815 nan 8.190 nan 0.000 0.478 242 Q N 7.018 126.854 119.800 0.061 0.000 2.261 242 Q HA 0.394 4.737 4.340 0.004 0.000 0.252 242 Q C -2.100 173.932 176.000 0.054 0.000 0.915 242 Q CA -1.545 54.288 55.803 0.049 0.000 0.915 242 Q CB 1.919 30.678 28.738 0.036 0.000 1.204 242 Q HN 0.491 nan 8.270 nan 0.000 0.421 243 P HA 0.311 nan 4.420 nan 0.000 0.280 243 P C -0.421 176.868 177.300 -0.019 0.000 1.272 243 P CA -0.606 62.517 63.100 0.038 0.000 0.819 243 P CB 1.155 32.870 31.700 0.026 0.000 1.122 244 I N 0.843 121.379 120.570 -0.056 0.000 2.474 244 I HA 0.179 4.351 4.170 0.004 0.000 0.287 244 I C 0.295 176.312 176.117 -0.166 0.000 1.048 244 I CA -0.541 60.627 61.300 -0.219 0.000 1.383 244 I CB 0.933 38.683 38.000 -0.417 0.000 1.412 244 I HN 0.059 nan 8.210 nan 0.000 0.531 245 V N 7.292 127.100 119.914 -0.176 0.000 2.444 245 V HA 0.377 4.500 4.120 0.004 0.000 0.294 245 V C 0.206 176.249 176.094 -0.085 0.000 1.022 245 V CA -0.704 61.537 62.300 -0.097 0.000 0.850 245 V CB 1.937 33.723 31.823 -0.061 0.000 0.992 245 V HN 0.435 nan 8.190 nan 0.000 0.426 246 L N 7.531 128.738 121.223 -0.026 0.000 2.371 246 L HA 0.422 4.764 4.340 0.004 0.000 0.272 246 L C -1.638 175.287 176.870 0.092 0.000 1.124 246 L CA -1.515 53.351 54.840 0.044 0.000 0.816 246 L CB 0.994 43.103 42.059 0.082 0.000 1.129 246 L HN 0.437 nan 8.230 nan 0.000 0.448 247 P HA 0.078 nan 4.420 nan 0.000 0.271 247 P C -1.107 176.327 177.300 0.223 0.000 1.233 247 P CA -0.163 62.997 63.100 0.100 0.000 0.789 247 P CB 0.758 32.468 31.700 0.017 0.000 0.951 248 E N 0.874 121.123 120.200 0.083 0.000 2.263 248 E HA 0.404 4.756 4.350 0.004 0.000 0.268 248 E C -0.709 175.849 176.600 -0.070 0.000 0.884 248 E CA -0.754 55.748 56.400 0.170 0.000 0.766 248 E CB 2.335 32.104 29.700 0.115 0.000 1.196 248 E HN 0.362 nan 8.360 nan 0.000 0.416 249 K N 1.586 121.903 120.400 -0.139 0.000 2.426 249 K HA 0.232 4.554 4.320 0.004 0.000 0.251 249 K C -0.147 176.375 176.600 -0.130 0.000 0.941 249 K CA -0.835 55.223 56.287 -0.382 0.000 0.808 249 K CB 1.945 33.830 32.500 -1.024 0.000 1.265 249 K HN 0.275 nan 8.250 nan 0.000 0.432 250 D N 0.764 121.099 120.400 -0.109 0.000 2.103 250 D HA -0.135 4.507 4.640 0.004 0.000 0.190 250 D C 0.480 176.796 176.300 0.026 0.000 0.997 250 D CA 1.664 55.651 54.000 -0.021 0.000 0.833 250 D CB 0.132 40.910 40.800 -0.037 0.000 0.961 250 D HN 0.549 nan 8.370 nan 0.000 0.447 251 S N -1.609 114.066 115.700 -0.041 0.000 2.548 251 S HA 0.554 5.026 4.470 0.004 0.000 0.286 251 S C -1.246 173.324 174.600 -0.049 0.000 1.098 251 S CA -1.045 57.185 58.200 0.049 0.000 0.930 251 S CB 1.461 64.682 63.200 0.034 0.000 1.070 251 S HN 0.114 nan 8.310 nan 0.000 0.480 252 W N 1.606 122.905 121.300 -0.002 0.000 2.570 252 W HA 0.620 5.282 4.660 0.004 0.000 0.337 252 W C 0.592 177.111 176.519 -0.000 0.000 1.067 252 W CA -0.322 57.023 57.345 -0.001 0.000 1.229 252 W CB 1.808 31.268 29.460 0.000 0.000 1.355 252 W HN 0.884 nan 8.180 nan 0.000 0.555 253 T N -2.050 112.614 114.554 0.184 0.000 2.952 253 T HA 0.342 4.694 4.350 0.004 0.000 0.286 253 T C 0.775 175.559 174.700 0.140 0.000 1.024 253 T CA -0.809 61.361 62.100 0.116 0.000 1.029 253 T CB 1.259 70.155 68.868 0.046 0.000 1.094 253 T HN 0.210 nan 8.240 nan 0.000 0.515 254 V N 1.661 121.630 119.914 0.092 0.000 2.278 254 V HA -0.272 3.850 4.120 0.004 0.000 0.251 254 V C 2.818 178.964 176.094 0.086 0.000 1.062 254 V CA 2.483 64.829 62.300 0.078 0.000 1.038 254 V CB -1.198 30.654 31.823 0.049 0.000 0.646 254 V HN 1.036 nan 8.190 nan 0.000 0.447 255 N N -0.172 118.572 118.700 0.072 0.000 2.058 255 N HA -0.234 4.509 4.740 0.004 0.000 0.191 255 N C 1.634 177.206 175.510 0.103 0.000 1.037 255 N CA 1.740 54.830 53.050 0.066 0.000 0.848 255 N CB -0.149 38.361 38.487 0.038 0.000 1.021 255 N HN 0.462 nan 8.380 nan 0.000 0.422 256 D N 1.034 121.510 120.400 0.126 0.000 2.157 256 D HA -0.188 4.454 4.640 0.004 0.000 0.191 256 D C 2.041 178.565 176.300 0.373 0.000 1.004 256 D CA 1.063 55.184 54.000 0.203 0.000 0.854 256 D CB -0.332 40.577 40.800 0.182 0.000 0.936 256 D HN 0.453 nan 8.370 nan 0.000 0.446 257 I N 0.562 121.332 120.570 0.334 0.000 2.202 257 I HA -0.255 3.917 4.170 0.004 0.000 0.242 257 I C 2.579 178.772 176.117 0.126 0.000 1.091 257 I CA 0.879 62.300 61.300 0.202 0.000 1.368 257 I CB -0.334 37.723 38.000 0.096 0.000 1.058 257 I HN -0.002 nan 8.210 nan 0.000 0.410 258 Q N 1.004 120.867 119.800 0.104 0.000 2.045 258 Q HA -0.266 4.077 4.340 0.004 0.000 0.206 258 Q C 2.282 178.330 176.000 0.080 0.000 0.991 258 Q CA 1.817 57.663 55.803 0.072 0.000 0.851 258 Q CB -0.158 28.615 28.738 0.058 0.000 0.911 258 Q HN 0.455 nan 8.270 nan 0.000 0.418 259 K N 0.181 120.638 120.400 0.095 0.000 2.057 259 K HA -0.167 4.155 4.320 0.004 0.000 0.207 259 K C 2.126 178.798 176.600 0.120 0.000 1.049 259 K CA 0.938 57.279 56.287 0.090 0.000 0.931 259 K CB -0.262 32.286 32.500 0.079 0.000 0.714 259 K HN 0.093 nan 8.250 nan 0.000 0.440 260 L N 1.213 122.534 121.223 0.164 0.000 1.989 260 L HA -0.166 4.176 4.340 0.004 0.000 0.211 260 L C 2.055 178.998 176.870 0.122 0.000 1.071 260 L CA 1.572 56.520 54.840 0.179 0.000 0.749 260 L CB -0.500 41.702 42.059 0.239 0.000 0.890 260 L HN -0.111 nan 8.230 nan 0.000 0.431 261 V N 0.238 120.199 119.914 0.079 0.000 2.490 261 V HA -0.200 3.922 4.120 0.004 0.000 0.250 261 V C 2.596 178.727 176.094 0.061 0.000 1.061 261 V CA 1.653 63.981 62.300 0.047 0.000 1.064 261 V CB -1.524 30.312 31.823 0.022 0.000 0.670 261 V HN 0.662 nan 8.190 nan 0.000 0.461 262 G N -0.141 108.703 108.800 0.073 0.000 2.402 262 G HA2 -0.223 3.739 3.960 0.004 0.000 0.216 262 G HA3 -0.223 3.739 3.960 0.004 0.000 0.216 262 G C 1.663 176.628 174.900 0.108 0.000 1.162 262 G CA 0.760 45.904 45.100 0.074 0.000 0.777 262 G HN 0.486 nan 8.290 nan 0.000 0.539 263 K N -0.065 120.424 120.400 0.147 0.000 2.057 263 K HA 0.131 4.453 4.320 0.004 0.000 0.206 263 K C 2.481 179.206 176.600 0.209 0.000 1.050 263 K CA 0.616 57.048 56.287 0.241 0.000 0.935 263 K CB -0.277 32.435 32.500 0.355 0.000 0.715 263 K HN 0.240 nan 8.250 nan 0.000 0.439 264 L N 1.208 122.534 121.223 0.173 0.000 2.083 264 L HA -0.208 4.134 4.340 0.004 0.000 0.209 264 L C 2.331 179.184 176.870 -0.027 0.000 1.083 264 L CA 1.138 56.029 54.840 0.086 0.000 0.752 264 L CB -0.599 41.507 42.059 0.078 0.000 0.899 264 L HN 0.259 nan 8.230 nan 0.000 0.433 265 N N -0.232 118.472 118.700 0.006 0.000 2.069 265 N HA -0.288 4.454 4.740 0.004 0.000 0.191 265 N C 1.707 177.175 175.510 -0.069 0.000 1.031 265 N CA 1.741 54.775 53.050 -0.027 0.000 0.852 265 N CB -0.364 38.130 38.487 0.012 0.000 1.018 265 N HN 0.378 nan 8.380 nan 0.000 0.423 266 W N 1.118 122.290 121.300 -0.212 0.000 2.354 266 W HA 0.022 4.685 4.660 0.005 0.000 0.315 266 W C 2.273 178.523 176.519 -0.448 0.000 1.206 266 W CA 2.270 59.450 57.345 -0.275 0.000 1.290 266 W CB -0.827 28.497 29.460 -0.228 0.000 1.152 266 W HN 0.159 nan 8.180 nan 0.000 0.489 267 A N -0.229 122.281 122.820 -0.517 0.000 2.139 267 A HA -0.253 4.069 4.320 0.004 0.000 0.221 267 A C 2.005 179.217 177.584 -0.620 0.000 1.159 267 A CA 2.029 53.481 52.037 -0.975 0.000 0.662 267 A CB -1.412 16.816 19.000 -1.287 0.000 0.796 267 A HN 0.348 nan 8.150 nan 0.000 0.463 268 S N -0.686 114.745 115.700 -0.449 0.000 2.465 268 S HA -0.216 4.256 4.470 0.004 0.000 0.241 268 S C 1.875 176.205 174.600 -0.450 0.000 1.000 268 S CA 1.586 59.590 58.200 -0.326 0.000 0.964 268 S CB -0.391 62.665 63.200 -0.241 0.000 0.763 268 S HN 0.746 nan 8.310 nan 0.000 0.512 269 Q N -0.401 118.956 119.800 -0.739 0.000 2.378 269 Q HA 0.179 4.521 4.340 0.004 0.000 0.205 269 Q C 1.700 177.176 176.000 -0.875 0.000 0.954 269 Q CA 0.933 56.169 55.803 -0.945 0.000 0.901 269 Q CB 0.058 27.864 28.738 -1.554 0.000 0.981 269 Q HN 0.605 nan 8.270 nan 0.000 0.483 270 I N -1.591 118.559 120.570 -0.699 0.000 3.172 270 I HA -0.022 4.150 4.170 0.004 0.000 0.278 270 I C -0.227 175.534 176.117 -0.593 0.000 1.174 270 I CA 0.346 61.311 61.300 -0.558 0.000 1.445 270 I CB 0.679 38.413 38.000 -0.443 0.000 1.175 270 I HN 0.028 nan 8.210 nan 0.000 0.447 271 Y N 0.814 120.963 120.300 -0.252 0.000 2.526 271 Y HA 0.318 4.870 4.550 0.004 0.000 0.328 271 Y C -2.006 173.784 175.900 -0.184 0.000 0.995 271 Y CA -2.093 55.904 58.100 -0.171 0.000 1.304 271 Y CB 0.653 39.048 38.460 -0.109 0.000 1.096 271 Y HN -0.113 nan 8.280 nan 0.000 0.499 272 P HA -0.104 nan 4.420 nan 0.000 0.228 272 P C 1.467 178.737 177.300 -0.049 0.000 1.151 272 P CA 1.279 64.326 63.100 -0.089 0.000 0.770 272 P CB 0.417 32.058 31.700 -0.098 0.000 0.786 273 G N -1.075 107.720 108.800 -0.008 0.000 2.813 273 G HA2 0.018 3.981 3.960 0.004 0.000 0.209 273 G HA3 0.018 3.981 3.960 0.004 0.000 0.209 273 G C 0.532 175.417 174.900 -0.026 0.000 1.150 273 G CA -0.175 44.917 45.100 -0.014 0.000 0.785 273 G HN 0.233 nan 8.290 nan 0.000 0.535 274 I N 1.492 122.047 120.570 -0.025 0.000 2.556 274 I HA 0.191 4.364 4.170 0.004 0.000 0.284 274 I C -0.209 175.880 176.117 -0.048 0.000 1.114 274 I CA 0.035 61.312 61.300 -0.038 0.000 1.418 274 I CB 1.027 39.006 38.000 -0.036 0.000 1.394 274 I HN -0.142 nan 8.210 nan 0.000 0.552 275 K N 5.748 126.122 120.400 -0.045 0.000 2.316 275 K HA 0.414 4.736 4.320 0.004 0.000 0.251 275 K C 0.101 176.673 176.600 -0.046 0.000 0.934 275 K CA -0.534 55.726 56.287 -0.046 0.000 0.802 275 K CB 2.609 35.083 32.500 -0.044 0.000 1.171 275 K HN 0.474 nan 8.250 nan 0.000 0.426 276 V N -0.922 118.966 119.914 -0.044 0.000 3.330 276 V HA 0.239 4.361 4.120 0.004 0.000 0.309 276 V C 1.540 177.608 176.094 -0.043 0.000 1.481 276 V CA -0.165 62.109 62.300 -0.043 0.000 1.068 276 V CB 0.205 32.009 31.823 -0.032 0.000 0.935 276 V HN 0.597 nan 8.190 nan 0.000 0.453 277 R N 0.577 121.052 120.500 -0.042 0.000 2.148 277 R HA -0.171 4.171 4.340 0.004 0.000 0.230 277 R C 2.363 178.638 176.300 -0.042 0.000 1.120 277 R CA 2.666 58.743 56.100 -0.038 0.000 0.902 277 R CB -0.430 29.849 30.300 -0.036 0.000 0.839 277 R HN 0.502 nan 8.270 nan 0.000 0.431 278 Q N 0.545 120.317 119.800 -0.048 0.000 2.197 278 Q HA -0.168 4.174 4.340 0.004 0.000 0.207 278 Q C 2.251 178.212 176.000 -0.065 0.000 0.984 278 Q CA 1.400 57.171 55.803 -0.054 0.000 0.869 278 Q CB -0.367 28.335 28.738 -0.060 0.000 0.906 278 Q HN 0.454 nan 8.270 nan 0.000 0.426 279 L N -0.747 120.431 121.223 -0.074 0.000 2.109 279 L HA -0.146 4.196 4.340 0.004 0.000 0.207 279 L C 2.352 179.189 176.870 -0.055 0.000 1.086 279 L CA 0.694 55.482 54.840 -0.087 0.000 0.760 279 L CB -0.274 41.725 42.059 -0.100 0.000 0.910 279 L HN 0.218 nan 8.230 nan 0.000 0.437 280 C N -0.312 118.964 119.300 -0.040 0.000 2.472 280 C HA -0.071 4.391 4.460 0.004 0.000 0.278 280 C C 2.583 177.560 174.990 -0.022 0.000 1.447 280 C CA 0.373 59.376 59.018 -0.025 0.000 1.773 280 C CB -0.852 26.875 27.740 -0.021 0.000 1.793 280 C HN 0.408 nan 8.230 nan 0.000 0.544 281 K N 0.785 121.168 120.400 -0.028 0.000 2.116 281 K HA 0.066 4.388 4.320 0.004 0.000 0.203 281 K C 1.674 178.263 176.600 -0.020 0.000 1.052 281 K CA 0.928 57.201 56.287 -0.023 0.000 0.952 281 K CB -0.150 32.334 32.500 -0.026 0.000 0.729 281 K HN 0.459 nan 8.250 nan 0.000 0.446 282 L N 0.655 121.862 121.223 -0.026 0.000 2.275 282 L HA -0.125 4.218 4.340 0.004 0.000 0.215 282 L C 1.363 178.229 176.870 -0.006 0.000 1.119 282 L CA 0.391 55.219 54.840 -0.019 0.000 0.790 282 L CB -0.197 41.843 42.059 -0.032 0.000 0.919 282 L HN 0.079 nan 8.230 nan 0.000 0.443 283 L N 0.052 121.271 121.223 -0.006 0.000 2.672 283 L HA 0.123 4.466 4.340 0.004 0.000 0.236 283 L C 0.875 177.747 176.870 0.003 0.000 1.186 283 L CA 0.609 55.452 54.840 0.004 0.000 0.977 283 L CB -0.773 41.289 42.059 0.005 0.000 1.203 283 L HN 0.050 nan 8.230 nan 0.000 0.448 284 R N -0.650 119.850 120.500 -0.000 0.000 2.410 284 R HA 0.588 4.930 4.340 0.004 0.000 0.288 284 R C 0.635 176.937 176.300 0.003 0.000 1.051 284 R CA 0.399 56.499 56.100 -0.001 0.000 1.021 284 R CB 0.903 31.201 30.300 -0.004 0.000 1.032 284 R HN 0.294 nan 8.270 nan 0.000 0.481 285 G N 0.346 109.147 108.800 0.003 0.000 2.526 285 G HA2 -0.223 3.740 3.960 0.004 0.000 0.250 285 G HA3 -0.223 3.740 3.960 0.004 0.000 0.250 285 G C -0.463 174.441 174.900 0.006 0.000 1.289 285 G CA -0.271 44.832 45.100 0.004 0.000 0.947 285 G HN 0.647 nan 8.290 nan 0.000 0.517 286 T N -1.627 112.932 114.554 0.007 0.000 3.585 286 T HA 0.629 4.982 4.350 0.004 0.000 0.252 286 T C 0.116 174.821 174.700 0.009 0.000 1.382 286 T CA -0.099 62.005 62.100 0.008 0.000 1.584 286 T CB 0.241 69.113 68.868 0.006 0.000 0.892 286 T HN 0.714 nan 8.240 nan 0.000 0.671 287 K N 1.274 121.681 120.400 0.012 0.000 2.102 287 K HA 0.722 5.044 4.320 0.004 0.000 0.244 287 K C 0.641 177.250 176.600 0.014 0.000 1.021 287 K CA -0.767 55.528 56.287 0.014 0.000 0.913 287 K CB 0.658 33.168 32.500 0.017 0.000 1.062 287 K HN 0.545 nan 8.250 nan 0.000 0.485 288 A N 1.243 124.072 122.820 0.014 0.000 2.425 288 A HA 0.039 4.361 4.320 0.004 0.000 0.249 288 A C 0.950 178.545 177.584 0.017 0.000 1.084 288 A CA -0.316 51.729 52.037 0.013 0.000 0.781 288 A CB 0.084 19.091 19.000 0.011 0.000 1.019 288 A HN 0.685 nan 8.150 nan 0.000 0.490 289 L N 2.307 123.540 121.223 0.016 0.000 2.261 289 L HA -0.144 4.198 4.340 0.004 0.000 0.216 289 L C 2.643 179.526 176.870 0.022 0.000 1.114 289 L CA 2.764 57.616 54.840 0.020 0.000 0.777 289 L CB -0.565 41.504 42.059 0.016 0.000 0.910 289 L HN 0.948 nan 8.230 nan 0.000 0.440 290 T N -4.691 109.873 114.554 0.016 0.000 3.065 290 T HA 0.010 4.362 4.350 0.004 0.000 0.252 290 T C 0.893 175.603 174.700 0.018 0.000 1.099 290 T CA -0.357 61.751 62.100 0.013 0.000 1.063 290 T CB -0.255 68.617 68.868 0.005 0.000 0.948 290 T HN 0.314 nan 8.240 nan 0.000 0.506 291 E N 1.589 121.802 120.200 0.022 0.000 2.414 291 E HA 0.185 4.537 4.350 0.004 0.000 0.263 291 E C -0.750 175.873 176.600 0.038 0.000 1.000 291 E CA -0.290 56.126 56.400 0.025 0.000 0.914 291 E CB 0.699 30.413 29.700 0.024 0.000 0.948 291 E HN 0.122 nan 8.360 nan 0.000 0.444 292 V N 6.072 126.009 119.914 0.038 0.000 2.530 292 V HA 0.113 4.235 4.120 0.004 0.000 0.282 292 V C 0.275 176.407 176.094 0.064 0.000 1.048 292 V CA -0.275 62.059 62.300 0.057 0.000 0.997 292 V CB 0.918 32.769 31.823 0.046 0.000 0.987 292 V HN 0.522 nan 8.190 nan 0.000 0.477 293 I N 7.361 127.986 120.570 0.091 0.000 2.362 293 I HA 0.404 4.577 4.170 0.004 0.000 0.289 293 I C -2.027 174.136 176.117 0.077 0.000 0.994 293 I CA -2.506 58.837 61.300 0.072 0.000 1.158 293 I CB 1.689 39.728 38.000 0.065 0.000 1.315 293 I HN 0.456 nan 8.210 nan 0.000 0.451 294 P HA 0.286 nan 4.420 nan 0.000 0.275 294 P C -0.708 176.600 177.300 0.013 0.000 1.227 294 P CA -0.419 62.706 63.100 0.043 0.000 0.781 294 P CB 1.360 33.078 31.700 0.029 0.000 0.906 295 L N 2.746 123.967 121.223 -0.004 0.000 2.305 295 L HA 0.226 4.568 4.340 0.004 0.000 0.281 295 L C 1.564 178.407 176.870 -0.045 0.000 1.085 295 L CA -0.465 54.340 54.840 -0.059 0.000 0.813 295 L CB 0.875 42.860 42.059 -0.123 0.000 1.157 295 L HN 0.492 nan 8.230 nan 0.000 0.436 296 T N -1.513 113.010 114.554 -0.052 0.000 2.748 296 T HA 0.061 4.414 4.350 0.004 0.000 0.304 296 T C 0.956 175.629 174.700 -0.046 0.000 1.041 296 T CA -0.681 61.395 62.100 -0.040 0.000 1.033 296 T CB 1.261 70.105 68.868 -0.040 0.000 0.995 296 T HN 0.516 nan 8.240 nan 0.000 0.536 297 E N 0.526 120.705 120.200 -0.034 0.000 2.208 297 E HA -0.081 4.271 4.350 0.004 0.000 0.193 297 E C 2.016 178.591 176.600 -0.041 0.000 0.988 297 E CA 0.895 57.275 56.400 -0.033 0.000 0.828 297 E CB -0.054 29.633 29.700 -0.023 0.000 0.763 297 E HN 0.711 nan 8.360 nan 0.000 0.478 298 E N 1.052 121.227 120.200 -0.042 0.000 2.072 298 E HA -0.100 4.252 4.350 0.004 0.000 0.191 298 E C 1.940 178.504 176.600 -0.061 0.000 0.985 298 E CA 1.187 57.561 56.400 -0.044 0.000 0.801 298 E CB -0.403 29.273 29.700 -0.040 0.000 0.750 298 E HN 0.226 nan 8.360 nan 0.000 0.452 299 A N 0.746 123.521 122.820 -0.075 0.000 1.933 299 A HA -0.234 4.088 4.320 0.004 0.000 0.218 299 A C 2.115 179.624 177.584 -0.126 0.000 1.175 299 A CA 1.761 53.733 52.037 -0.108 0.000 0.628 299 A CB -0.492 18.430 19.000 -0.130 0.000 0.814 299 A HN 0.194 nan 8.150 nan 0.000 0.444 300 E N -0.697 119.440 120.200 -0.104 0.000 2.077 300 E HA -0.161 4.191 4.350 0.004 0.000 0.193 300 E C 1.868 178.425 176.600 -0.072 0.000 0.989 300 E CA 1.253 57.597 56.400 -0.094 0.000 0.800 300 E CB -0.222 29.442 29.700 -0.060 0.000 0.746 300 E HN 0.513 nan 8.360 nan 0.000 0.452 301 L N 1.113 122.302 121.223 -0.058 0.000 2.027 301 L HA -0.126 4.217 4.340 0.004 0.000 0.206 301 L C 2.137 178.976 176.870 -0.052 0.000 1.074 301 L CA 2.167 56.980 54.840 -0.045 0.000 0.745 301 L CB -0.661 41.376 42.059 -0.037 0.000 0.898 301 L HN 0.187 nan 8.230 nan 0.000 0.433 302 E N -0.683 119.479 120.200 -0.063 0.000 2.097 302 E HA -0.296 4.057 4.350 0.004 0.000 0.196 302 E C 2.171 178.728 176.600 -0.072 0.000 1.000 302 E CA 1.803 58.164 56.400 -0.065 0.000 0.804 302 E CB -0.315 29.341 29.700 -0.073 0.000 0.740 302 E HN 0.451 nan 8.360 nan 0.000 0.454 303 L N 0.581 121.748 121.223 -0.094 0.000 2.093 303 L HA -0.032 4.310 4.340 0.004 0.000 0.208 303 L C 2.229 179.063 176.870 -0.059 0.000 1.085 303 L CA 2.047 56.829 54.840 -0.097 0.000 0.755 303 L CB -0.752 41.215 42.059 -0.154 0.000 0.904 303 L HN 0.234 nan 8.230 nan 0.000 0.435 304 A N -0.938 121.851 122.820 -0.051 0.000 1.877 304 A HA -0.213 4.109 4.320 0.004 0.000 0.216 304 A C 2.205 179.768 177.584 -0.035 0.000 1.186 304 A CA 1.702 53.719 52.037 -0.034 0.000 0.620 304 A CB -0.632 18.351 19.000 -0.028 0.000 0.822 304 A HN 0.544 nan 8.150 nan 0.000 0.443 305 E N -0.104 120.073 120.200 -0.039 0.000 2.085 305 E HA -0.198 4.154 4.350 0.004 0.000 0.194 305 E C 1.772 178.341 176.600 -0.051 0.000 0.994 305 E CA 1.205 57.581 56.400 -0.040 0.000 0.801 305 E CB -0.208 29.469 29.700 -0.037 0.000 0.743 305 E HN 0.553 nan 8.360 nan 0.000 0.453 306 N N 0.693 119.362 118.700 -0.052 0.000 2.166 306 N HA -0.126 4.616 4.740 0.004 0.000 0.186 306 N C 1.753 177.222 175.510 -0.068 0.000 1.019 306 N CA 0.893 53.907 53.050 -0.059 0.000 0.856 306 N CB -0.201 38.264 38.487 -0.036 0.000 0.993 306 N HN 0.165 nan 8.380 nan 0.000 0.426 307 R N 0.901 121.373 120.500 -0.047 0.000 2.081 307 R HA -0.033 4.309 4.340 0.004 0.000 0.235 307 R C 1.800 178.064 176.300 -0.060 0.000 1.131 307 R CA 0.819 56.894 56.100 -0.042 0.000 0.960 307 R CB -0.061 30.227 30.300 -0.019 0.000 0.856 307 R HN 0.198 nan 8.270 nan 0.000 0.436 308 E N 0.805 120.973 120.200 -0.054 0.000 2.106 308 E HA -0.130 4.222 4.350 0.004 0.000 0.192 308 E C 2.007 178.558 176.600 -0.083 0.000 0.984 308 E CA 0.982 57.352 56.400 -0.050 0.000 0.806 308 E CB -0.055 29.626 29.700 -0.032 0.000 0.750 308 E HN 0.393 nan 8.360 nan 0.000 0.458 309 I N 0.572 121.065 120.570 -0.129 0.000 2.315 309 I HA -0.228 3.944 4.170 0.004 0.000 0.248 309 I C 2.046 177.912 176.117 -0.418 0.000 1.117 309 I CA 0.772 61.942 61.300 -0.217 0.000 1.404 309 I CB -0.126 37.739 38.000 -0.225 0.000 1.071 309 I HN 0.028 nan 8.210 nan 0.000 0.419 310 L N 0.258 121.253 121.223 -0.381 0.000 2.599 310 L HA -0.021 4.321 4.340 0.004 0.000 0.230 310 L C 2.216 178.998 176.870 -0.146 0.000 1.141 310 L CA 0.179 54.789 54.840 -0.384 0.000 0.877 310 L CB -0.487 41.449 42.059 -0.204 0.000 1.009 310 L HN 0.122 nan 8.230 nan 0.000 0.447 311 K N 0.995 121.337 120.400 -0.097 0.000 2.152 311 K HA -0.050 4.272 4.320 0.004 0.000 0.206 311 K C 0.282 176.896 176.600 0.023 0.000 1.048 311 K CA 1.132 57.405 56.287 -0.024 0.000 0.933 311 K CB 0.056 32.549 32.500 -0.011 0.000 0.721 311 K HN 0.493 nan 8.250 nan 0.000 0.447 312 E N -0.468 119.757 120.200 0.041 0.000 2.369 312 E HA 0.311 4.664 4.350 0.004 0.000 0.270 312 E C -2.718 174.014 176.600 0.219 0.000 0.909 312 E CA -2.301 54.170 56.400 0.118 0.000 0.775 312 E CB 1.812 31.590 29.700 0.131 0.000 1.270 312 E HN -0.176 nan 8.360 nan 0.000 0.445 313 P HA -0.016 nan 4.420 nan 0.000 0.271 313 P C -0.525 176.886 177.300 0.185 0.000 1.216 313 P CA -0.247 62.998 63.100 0.242 0.000 0.776 313 P CB 0.508 32.309 31.700 0.168 0.000 0.881 314 V N 4.721 124.654 119.914 0.031 0.000 2.720 314 V HA -0.116 4.006 4.120 0.004 0.000 0.307 314 V C 0.563 176.652 176.094 -0.010 0.000 1.071 314 V CA 0.588 62.779 62.300 -0.181 0.000 1.199 314 V CB -0.514 31.038 31.823 -0.452 0.000 0.900 314 V HN 0.520 nan 8.190 nan 0.000 0.494 315 H N 4.304 123.347 119.070 -0.046 0.000 2.660 315 H HA 0.382 4.940 4.556 0.004 0.000 0.374 315 H C 1.344 176.602 175.328 -0.116 0.000 1.291 315 H CA -0.032 55.982 56.048 -0.056 0.000 1.437 315 H CB 0.487 30.246 29.762 -0.006 0.000 1.509 315 H HN 1.083 nan 8.280 nan 0.000 0.614 316 G N 0.469 109.249 108.800 -0.034 0.000 2.203 316 G HA2 -0.274 3.688 3.960 0.004 0.000 0.263 316 G HA3 -0.274 3.688 3.960 0.004 0.000 0.263 316 G C -0.130 174.566 174.900 -0.340 0.000 1.012 316 G CA 0.399 45.416 45.100 -0.138 0.000 0.749 316 G HN 0.402 nan 8.290 nan 0.000 0.512 317 V N 0.460 120.088 119.914 -0.476 0.000 2.383 317 V HA 0.667 4.790 4.120 0.004 0.000 0.275 317 V C -0.182 175.578 176.094 -0.557 0.000 1.036 317 V CA -0.531 61.572 62.300 -0.329 0.000 0.889 317 V CB 0.742 32.484 31.823 -0.135 0.000 0.985 317 V HN 0.253 nan 8.190 nan 0.000 0.459 318 Y N 2.984 123.331 120.300 0.078 0.000 2.492 318 Y HA 0.417 4.969 4.550 0.004 0.000 0.346 318 Y C -0.336 175.621 175.900 0.096 0.000 0.997 318 Y CA -1.290 56.873 58.100 0.105 0.000 1.025 318 Y CB 1.538 40.039 38.460 0.069 0.000 1.263 318 Y HN 0.654 nan 8.280 nan 0.000 0.454 319 Y N 3.132 123.557 120.300 0.207 0.000 2.425 319 Y HA 0.240 4.792 4.550 0.004 0.000 0.331 319 Y C -0.244 175.674 175.900 0.031 0.000 1.157 319 Y CA 0.236 58.363 58.100 0.045 0.000 1.372 319 Y CB 0.585 39.091 38.460 0.076 0.000 1.253 319 Y HN 0.602 nan 8.280 nan 0.000 0.536 320 D N 7.838 127.693 120.400 -0.909 0.000 2.425 320 D HA 0.273 4.915 4.640 0.004 0.000 0.240 320 D C -2.317 173.356 176.300 -1.044 0.000 1.080 320 D CA -2.353 51.225 54.000 -0.704 0.000 0.836 320 D CB 2.338 42.924 40.800 -0.356 0.000 1.125 320 D HN 0.337 nan 8.370 nan 0.000 0.525 321 P HA -0.100 nan 4.420 nan 0.000 0.219 321 P C 1.320 178.504 177.300 -0.194 0.000 1.150 321 P CA 0.919 63.832 63.100 -0.312 0.000 0.814 321 P CB 0.227 31.916 31.700 -0.019 0.000 0.787 322 S N -1.872 113.716 115.700 -0.187 0.000 2.515 322 S HA 0.001 4.473 4.470 0.004 0.000 0.231 322 S C 0.812 175.331 174.600 -0.135 0.000 0.987 322 S CA 0.481 58.607 58.200 -0.123 0.000 0.936 322 S CB -0.663 62.478 63.200 -0.099 0.000 0.766 322 S HN 0.077 nan 8.310 nan 0.000 0.528 323 K N 1.390 121.667 120.400 -0.204 0.000 2.208 323 K HA 0.402 4.724 4.320 0.004 0.000 0.247 323 K C -1.182 175.309 176.600 -0.181 0.000 0.953 323 K CA -0.841 55.338 56.287 -0.180 0.000 0.837 323 K CB 0.833 33.216 32.500 -0.194 0.000 1.131 323 K HN 0.170 nan 8.250 nan 0.000 0.431 324 D N 1.477 121.793 120.400 -0.140 0.000 2.341 324 D HA 0.113 4.756 4.640 0.004 0.000 0.245 324 D C -0.074 176.112 176.300 -0.190 0.000 1.106 324 D CA -0.339 53.579 54.000 -0.136 0.000 0.905 324 D CB 0.822 41.553 40.800 -0.116 0.000 1.202 324 D HN 0.016 nan 8.370 nan 0.000 0.426 325 L N 1.647 122.745 121.223 -0.208 0.000 2.375 325 L HA 0.402 4.744 4.340 0.004 0.000 0.271 325 L C 0.030 176.673 176.870 -0.378 0.000 1.107 325 L CA -0.161 54.486 54.840 -0.321 0.000 0.806 325 L CB 0.705 42.562 42.059 -0.337 0.000 1.146 325 L HN 0.275 nan 8.230 nan 0.000 0.447 326 I N 2.409 122.654 120.570 -0.541 0.000 2.582 326 I HA 0.616 4.788 4.170 0.004 0.000 0.292 326 I C -0.624 174.991 176.117 -0.837 0.000 1.066 326 I CA -0.759 60.129 61.300 -0.686 0.000 1.053 326 I CB 2.059 39.582 38.000 -0.795 0.000 1.241 326 I HN 0.632 nan 8.210 nan 0.000 0.421 327 A N 5.178 127.538 122.820 -0.768 0.000 2.332 327 A HA 0.574 4.896 4.320 0.004 0.000 0.300 327 A C -0.833 176.476 177.584 -0.457 0.000 1.153 327 A CA -0.478 51.146 52.037 -0.688 0.000 0.764 327 A CB 1.230 19.590 19.000 -1.066 0.000 1.174 327 A HN 0.761 nan 8.150 nan 0.000 0.467 328 E N 2.680 122.767 120.200 -0.188 0.000 2.166 328 E HA 0.643 4.996 4.350 0.004 0.000 0.275 328 E C -1.263 175.403 176.600 0.109 0.000 0.941 328 E CA -0.463 55.938 56.400 0.002 0.000 0.784 328 E CB 1.083 30.858 29.700 0.125 0.000 1.115 328 E HN 0.649 nan 8.360 nan 0.000 0.399 329 I N 3.334 123.998 120.570 0.156 0.000 2.474 329 I HA 0.256 4.428 4.170 0.004 0.000 0.294 329 I C -0.725 175.547 176.117 0.259 0.000 1.005 329 I CA -0.885 60.565 61.300 0.249 0.000 1.113 329 I CB 1.920 40.080 38.000 0.268 0.000 1.289 329 I HN 0.415 nan 8.210 nan 0.000 0.436 330 Q N 4.496 124.465 119.800 0.282 0.000 2.342 330 Q HA 0.397 4.739 4.340 0.004 0.000 0.267 330 Q C -0.718 175.376 176.000 0.155 0.000 1.038 330 Q CA -0.810 55.111 55.803 0.198 0.000 0.832 330 Q CB 2.404 31.232 28.738 0.150 0.000 1.323 330 Q HN 0.345 nan 8.270 nan 0.000 0.448 331 K N 2.033 122.397 120.400 -0.059 0.000 2.285 331 K HA 0.114 4.436 4.320 0.004 0.000 0.286 331 K C 0.084 176.456 176.600 -0.379 0.000 1.072 331 K CA -0.104 55.837 56.287 -0.575 0.000 0.913 331 K CB 0.671 32.768 32.500 -0.671 0.000 1.067 331 K HN 0.559 nan 8.250 nan 0.000 0.479 332 Q N 2.383 121.946 119.800 -0.394 0.000 2.354 332 Q HA 0.112 4.455 4.340 0.004 0.000 0.203 332 Q C 0.524 176.379 176.000 -0.242 0.000 0.933 332 Q CA 0.819 56.496 55.803 -0.209 0.000 0.901 332 Q CB 0.607 29.281 28.738 -0.106 0.000 1.007 332 Q HN 1.000 nan 8.270 nan 0.000 0.495 333 G N 0.999 109.563 108.800 -0.394 0.000 2.663 333 G HA2 -0.204 3.759 3.960 0.004 0.000 0.686 333 G HA3 -0.204 3.759 3.960 0.004 0.000 0.686 333 G C -0.742 174.057 174.900 -0.169 0.000 1.246 333 G CA -0.312 44.624 45.100 -0.274 0.000 0.795 333 G HN 0.215 nan 8.290 nan 0.000 0.627 334 Q N -1.252 118.493 119.800 -0.092 0.000 2.463 334 Q HA -0.118 4.225 4.340 0.004 0.000 0.299 334 Q C 1.619 177.634 176.000 0.024 0.000 1.353 334 Q CA 2.094 57.892 55.803 -0.009 0.000 0.828 334 Q CB -1.657 27.074 28.738 -0.012 0.000 1.157 334 Q HN 2.919 nan 8.270 nan 0.000 0.436 335 G N -0.938 107.897 108.800 0.060 0.000 2.189 335 G HA2 -0.318 3.645 3.960 0.004 0.000 0.267 335 G HA3 -0.318 3.645 3.960 0.004 0.000 0.267 335 G C 0.005 175.043 174.900 0.231 0.000 0.975 335 G CA 0.712 45.935 45.100 0.206 0.000 0.644 335 G HN 0.323 nan 8.290 nan 0.000 0.537 336 Q N -0.889 118.911 119.800 0.001 0.000 2.241 336 Q HA 0.692 5.034 4.340 0.004 0.000 0.254 336 Q C -0.530 175.400 176.000 -0.116 0.000 0.917 336 Q CA -0.271 55.566 55.803 0.057 0.000 0.919 336 Q CB 1.222 29.960 28.738 0.001 0.000 1.237 336 Q HN 0.455 nan 8.270 nan 0.000 0.434 337 W N 0.191 121.589 121.300 0.162 0.000 3.127 337 W HA 0.504 5.166 4.660 0.004 0.000 0.330 337 W C -0.388 176.267 176.519 0.227 0.000 1.187 337 W CA -0.649 56.813 57.345 0.195 0.000 1.198 337 W CB 1.424 31.030 29.460 0.243 0.000 1.408 337 W HN 0.482 nan 8.180 nan 0.000 0.529 338 T N -0.260 114.539 114.554 0.408 0.000 2.887 338 T HA 0.815 5.167 4.350 0.004 0.000 0.288 338 T C -1.249 173.648 174.700 0.329 0.000 1.021 338 T CA -0.703 61.578 62.100 0.300 0.000 1.000 338 T CB 1.725 70.697 68.868 0.173 0.000 1.034 338 T HN 0.456 nan 8.240 nan 0.000 0.467 339 Y N -0.353 119.971 120.300 0.039 0.000 2.562 339 Y HA 0.823 5.376 4.550 0.004 0.000 0.345 339 Y C -1.461 174.376 175.900 -0.104 0.000 1.045 339 Y CA -1.505 56.587 58.100 -0.012 0.000 1.028 339 Y CB 1.554 40.030 38.460 0.027 0.000 1.297 339 Y HN 0.611 nan 8.280 nan 0.000 0.463 340 Q N 2.681 122.454 119.800 -0.045 0.000 2.305 340 Q HA 0.629 4.971 4.340 0.004 0.000 0.271 340 Q C -1.505 174.502 176.000 0.012 0.000 1.046 340 Q CA -0.507 55.247 55.803 -0.082 0.000 0.798 340 Q CB 3.066 31.757 28.738 -0.078 0.000 1.286 340 Q HN 0.774 nan 8.270 nan 0.000 0.435 341 I N 3.949 124.526 120.570 0.011 0.000 2.339 341 I HA 0.592 4.765 4.170 0.004 0.000 0.290 341 I C -0.937 175.125 176.117 -0.092 0.000 0.994 341 I CA -0.983 60.235 61.300 -0.138 0.000 1.191 341 I CB 0.423 38.426 38.000 0.005 0.000 1.343 341 I HN 0.650 nan 8.210 nan 0.000 0.458 342 Y N 3.167 123.368 120.300 -0.165 0.000 2.689 342 Y HA 0.438 4.990 4.550 0.004 0.000 0.333 342 Y C -0.344 175.444 175.900 -0.186 0.000 1.208 342 Y CA -1.026 56.981 58.100 -0.155 0.000 1.055 342 Y CB 0.978 39.368 38.460 -0.116 0.000 1.304 342 Y HN 0.438 nan 8.280 nan 0.000 0.455 343 Q N -0.401 119.457 119.800 0.097 0.000 2.369 343 Q HA 0.270 4.612 4.340 0.004 0.000 0.254 343 Q C -0.685 175.390 176.000 0.124 0.000 0.858 343 Q CA 0.128 55.929 55.803 -0.002 0.000 0.961 343 Q CB 1.313 29.980 28.738 -0.118 0.000 1.119 343 Q HN 0.564 nan 8.270 nan 0.000 0.538 344 E N 2.066 122.353 120.200 0.145 0.000 2.222 344 E HA 0.297 4.649 4.350 0.004 0.000 0.267 344 E C -2.583 173.947 176.600 -0.116 0.000 0.884 344 E CA -2.332 54.088 56.400 0.033 0.000 0.764 344 E CB 1.848 31.547 29.700 -0.002 0.000 1.169 344 E HN -0.026 nan 8.360 nan 0.000 0.413 345 P HA -0.042 nan 4.420 nan 0.000 0.262 345 P C -0.136 176.873 177.300 -0.486 0.000 1.182 345 P CA 0.422 63.103 63.100 -0.699 0.000 0.761 345 P CB 0.156 31.531 31.700 -0.541 0.000 0.795 346 F N -0.024 119.666 119.950 -0.433 0.000 2.590 346 F HA -0.222 4.308 4.527 0.004 0.000 0.471 346 F C 0.794 176.465 175.800 -0.215 0.000 0.551 346 F CA 1.035 58.859 58.000 -0.295 0.000 1.228 346 F CB -1.652 37.149 39.000 -0.331 0.000 1.862 346 F HN 0.328 nan 8.300 nan 0.000 0.271 347 K N 1.795 122.153 120.400 -0.069 0.000 2.559 347 K HA 0.219 4.541 4.320 0.004 0.000 0.236 347 K C -0.243 176.380 176.600 0.039 0.000 1.185 347 K CA -0.428 55.845 56.287 -0.022 0.000 1.157 347 K CB 0.064 32.553 32.500 -0.019 0.000 1.782 347 K HN 0.082 nan 8.250 nan 0.000 0.419 348 N N 2.042 120.783 118.700 0.069 0.000 2.454 348 N HA -0.016 4.726 4.740 0.004 0.000 0.260 348 N C 0.879 176.465 175.510 0.126 0.000 1.218 348 N CA 0.237 53.372 53.050 0.143 0.000 0.904 348 N CB 0.958 39.535 38.487 0.149 0.000 1.065 348 N HN 0.328 nan 8.380 nan 0.000 0.462 349 L N 1.287 122.596 121.223 0.143 0.000 2.249 349 L HA 0.113 4.456 4.340 0.004 0.000 0.207 349 L C 0.953 177.979 176.870 0.261 0.000 1.090 349 L CA 0.799 55.754 54.840 0.192 0.000 0.802 349 L CB 0.093 42.229 42.059 0.128 0.000 0.947 349 L HN 0.522 nan 8.230 nan 0.000 0.453 350 K N -0.557 119.967 120.400 0.207 0.000 2.578 350 K HA 0.337 4.660 4.320 0.004 0.000 0.269 350 K C -1.307 175.298 176.600 0.008 0.000 0.941 350 K CA -0.457 55.925 56.287 0.158 0.000 0.847 350 K CB 1.901 34.556 32.500 0.259 0.000 1.397 350 K HN -0.074 nan 8.250 nan 0.000 0.422 351 T N -0.673 113.811 114.554 -0.117 0.000 2.896 351 T HA 0.906 5.258 4.350 0.004 0.000 0.297 351 T C -0.181 174.177 174.700 -0.569 0.000 1.108 351 T CA -0.380 61.505 62.100 -0.358 0.000 1.004 351 T CB 1.966 70.733 68.868 -0.168 0.000 1.159 351 T HN 0.794 nan 8.240 nan 0.000 0.499 352 G N 0.716 108.918 108.800 -0.998 0.000 2.548 352 G HA2 0.617 4.579 3.960 0.004 0.000 0.301 352 G HA3 0.617 4.579 3.960 0.004 0.000 0.301 352 G C -2.118 172.636 174.900 -0.243 0.000 1.349 352 G CA -1.080 43.605 45.100 -0.691 0.000 0.792 352 G HN 0.793 nan 8.290 nan 0.000 0.481 353 K N -0.583 119.925 120.400 0.179 0.000 2.371 353 K HA 0.514 4.837 4.320 0.004 0.000 0.251 353 K C -2.054 174.804 176.600 0.429 0.000 0.934 353 K CA -0.829 55.643 56.287 0.308 0.000 0.798 353 K CB 3.029 35.629 32.500 0.166 0.000 1.204 353 K HN 0.537 nan 8.250 nan 0.000 0.427 354 Y N 0.944 121.422 120.300 0.298 0.000 2.329 354 Y HA 0.497 5.049 4.550 0.004 0.000 0.328 354 Y C -1.392 174.646 175.900 0.230 0.000 0.992 354 Y CA -0.659 57.558 58.100 0.196 0.000 1.151 354 Y CB 1.416 39.930 38.460 0.090 0.000 1.150 354 Y HN 0.712 nan 8.280 nan 0.000 0.450 355 A N 7.181 129.777 122.820 -0.373 0.000 2.301 355 A HA 0.570 4.893 4.320 0.004 0.000 0.312 355 A C -0.189 177.065 177.584 -0.551 0.000 1.182 355 A CA -0.867 51.022 52.037 -0.247 0.000 0.826 355 A CB 0.350 19.271 19.000 -0.131 0.000 1.134 355 A HN 0.975 nan 8.150 nan 0.000 0.501 356 R N 2.152 122.560 120.500 -0.153 0.000 2.873 356 R HA 0.247 4.589 4.340 0.004 0.000 0.267 356 R C -0.499 175.725 176.300 -0.127 0.000 1.009 356 R CA 0.372 56.432 56.100 -0.066 0.000 1.152 356 R CB 0.148 30.536 30.300 0.147 0.000 1.047 356 R HN 0.615 nan 8.270 nan 0.000 0.470 357 M N 1.254 120.834 119.600 -0.033 0.000 2.423 357 M HA 0.306 4.788 4.480 0.004 0.000 0.335 357 M C 0.303 176.612 176.300 0.015 0.000 1.177 357 M CA -0.923 54.367 55.300 -0.016 0.000 1.038 357 M CB 1.775 34.393 32.600 0.030 0.000 1.641 357 M HN 0.605 nan 8.290 nan 0.000 0.455 358 R N 1.042 121.547 120.500 0.008 0.000 2.500 358 R HA 0.039 4.381 4.340 0.004 0.000 0.281 358 R C 0.596 176.913 176.300 0.027 0.000 0.953 358 R CA 1.610 57.719 56.100 0.015 0.000 1.108 358 R CB -0.093 30.212 30.300 0.008 0.000 0.901 358 R HN 0.991 nan 8.270 nan 0.000 0.410 359 G N 2.283 111.105 108.800 0.037 0.000 2.248 359 G HA2 -0.181 3.782 3.960 0.004 0.000 0.263 359 G HA3 -0.181 3.782 3.960 0.004 0.000 0.263 359 G C 0.178 175.104 174.900 0.043 0.000 1.082 359 G CA 0.108 45.233 45.100 0.042 0.000 0.863 359 G HN 0.906 nan 8.290 nan 0.000 0.495 360 A N -1.221 121.633 122.820 0.057 0.000 2.733 360 A HA 0.548 4.870 4.320 0.004 0.000 0.232 360 A C 1.098 178.716 177.584 0.056 0.000 1.251 360 A CA 1.312 53.364 52.037 0.027 0.000 1.015 360 A CB -0.112 18.900 19.000 0.020 0.000 1.291 360 A HN 1.085 nan 8.150 nan 0.000 0.595 361 H N 2.281 121.354 119.070 0.004 0.000 2.296 361 H HA -0.207 4.351 4.556 0.004 0.000 0.291 361 H C 2.042 177.375 175.328 0.007 0.000 1.074 361 H CA 3.241 59.297 56.048 0.013 0.000 1.176 361 H CB -0.452 29.314 29.762 0.005 0.000 1.357 361 H HN 0.389 nan 8.280 nan 0.000 0.520 362 T N -1.970 112.390 114.554 -0.323 0.000 3.308 362 T HA -0.031 4.321 4.350 0.004 0.000 0.255 362 T C 0.625 175.195 174.700 -0.215 0.000 1.162 362 T CA 0.356 62.239 62.100 -0.361 0.000 1.031 362 T CB -0.430 68.322 68.868 -0.193 0.000 0.973 362 T HN 0.308 nan 8.240 nan 0.000 0.544 363 N N 0.828 119.430 118.700 -0.164 0.000 2.531 363 N HA 0.205 4.947 4.740 0.004 0.000 0.268 363 N C -0.423 175.033 175.510 -0.090 0.000 1.023 363 N CA -0.298 52.650 53.050 -0.170 0.000 0.896 363 N CB 1.959 40.298 38.487 -0.247 0.000 1.233 363 N HN -0.052 nan 8.380 nan 0.000 0.512 364 D N 2.203 122.592 120.400 -0.017 0.000 2.084 364 D HA -0.096 4.547 4.640 0.004 0.000 0.196 364 D C 1.876 178.238 176.300 0.103 0.000 0.985 364 D CA 1.179 55.278 54.000 0.165 0.000 0.826 364 D CB 0.334 41.257 40.800 0.204 0.000 0.978 364 D HN 0.338 nan 8.370 nan 0.000 0.456 365 V N 0.940 120.870 119.914 0.027 0.000 2.380 365 V HA -0.265 3.858 4.120 0.004 0.000 0.251 365 V C 2.425 178.437 176.094 -0.137 0.000 1.063 365 V CA 1.706 64.039 62.300 0.056 0.000 1.055 365 V CB -0.459 31.421 31.823 0.096 0.000 0.657 365 V HN 0.196 nan 8.190 nan 0.000 0.455 366 K N -0.182 119.949 120.400 -0.449 0.000 1.985 366 K HA -0.246 4.076 4.320 0.004 0.000 0.210 366 K C 2.359 178.821 176.600 -0.230 0.000 1.047 366 K CA 1.910 57.824 56.287 -0.622 0.000 0.932 366 K CB -0.184 31.902 32.500 -0.690 0.000 0.716 366 K HN 0.537 nan 8.250 nan 0.000 0.439 367 Q N 0.449 120.165 119.800 -0.141 0.000 2.045 367 Q HA -0.225 4.117 4.340 0.004 0.000 0.206 367 Q C 2.164 177.941 176.000 -0.372 0.000 0.991 367 Q CA 1.806 57.547 55.803 -0.103 0.000 0.851 367 Q CB -0.275 28.492 28.738 0.048 0.000 0.911 367 Q HN 0.235 nan 8.270 nan 0.000 0.418 368 L N 0.824 121.751 121.223 -0.493 0.000 1.989 368 L HA -0.217 4.126 4.340 0.004 0.000 0.211 368 L C 2.547 179.322 176.870 -0.157 0.000 1.071 368 L CA 2.602 57.105 54.840 -0.563 0.000 0.749 368 L CB -1.157 40.721 42.059 -0.302 0.000 0.890 368 L HN 0.471 nan 8.230 nan 0.000 0.431 369 T N -3.757 110.903 114.554 0.177 0.000 2.759 369 T HA -0.235 4.117 4.350 0.004 0.000 0.269 369 T C 1.756 176.506 174.700 0.083 0.000 1.042 369 T CA 1.547 63.887 62.100 0.400 0.000 1.140 369 T CB -0.601 68.530 68.868 0.438 0.000 0.864 369 T HN 0.477 nan 8.240 nan 0.000 0.455 370 E N 1.379 121.531 120.200 -0.080 0.000 2.038 370 E HA -0.038 4.315 4.350 0.004 0.000 0.195 370 E C 2.644 178.964 176.600 -0.467 0.000 1.000 370 E CA 1.193 57.489 56.400 -0.173 0.000 0.803 370 E CB -0.448 29.236 29.700 -0.025 0.000 0.750 370 E HN 0.683 nan 8.360 nan 0.000 0.448 371 A N 0.497 122.809 122.820 -0.847 0.000 1.933 371 A HA -0.154 4.169 4.320 0.004 0.000 0.218 371 A C 2.439 179.680 177.584 -0.571 0.000 1.175 371 A CA 1.170 52.489 52.037 -1.197 0.000 0.628 371 A CB -0.626 17.668 19.000 -1.177 0.000 0.814 371 A HN 0.161 nan 8.150 nan 0.000 0.444 372 V N 0.115 119.819 119.914 -0.350 0.000 2.407 372 V HA -0.318 3.804 4.120 0.004 0.000 0.248 372 V C 2.663 178.691 176.094 -0.110 0.000 1.055 372 V CA 2.323 64.447 62.300 -0.293 0.000 1.049 372 V CB -0.773 30.901 31.823 -0.249 0.000 0.662 372 V HN 0.676 nan 8.190 nan 0.000 0.455 373 Q N -0.322 119.430 119.800 -0.080 0.000 2.079 373 Q HA -0.245 4.097 4.340 0.004 0.000 0.200 373 Q C 2.284 178.322 176.000 0.064 0.000 0.974 373 Q CA 1.693 57.511 55.803 0.026 0.000 0.840 373 Q CB -0.214 28.356 28.738 -0.280 0.000 0.898 373 Q HN 0.606 nan 8.270 nan 0.000 0.430 374 K N 1.375 121.706 120.400 -0.115 0.000 2.002 374 K HA -0.161 4.161 4.320 0.004 0.000 0.209 374 K C 1.959 178.466 176.600 -0.156 0.000 1.048 374 K CA 1.312 57.525 56.287 -0.123 0.000 0.930 374 K CB -0.151 32.216 32.500 -0.222 0.000 0.714 374 K HN 0.097 nan 8.250 nan 0.000 0.438 375 I N 0.858 121.290 120.570 -0.231 0.000 2.163 375 I HA -0.289 3.884 4.170 0.004 0.000 0.243 375 I C 2.167 178.290 176.117 0.009 0.000 1.085 375 I CA 1.652 62.837 61.300 -0.192 0.000 1.347 375 I CB -0.610 37.290 38.000 -0.166 0.000 1.044 375 I HN 0.297 nan 8.210 nan 0.000 0.408 376 T N 0.019 114.650 114.554 0.128 0.000 2.759 376 T HA -0.172 4.181 4.350 0.004 0.000 0.269 376 T C 1.908 176.486 174.700 -0.203 0.000 1.042 376 T CA 1.992 64.098 62.100 0.010 0.000 1.140 376 T CB -0.372 68.442 68.868 -0.091 0.000 0.864 376 T HN 0.393 nan 8.240 nan 0.000 0.455 377 T N 2.071 116.581 114.554 -0.072 0.000 2.674 377 T HA -0.093 4.260 4.350 0.004 0.000 0.265 377 T C 1.966 176.652 174.700 -0.023 0.000 1.039 377 T CA 1.213 63.318 62.100 0.009 0.000 1.150 377 T CB -0.279 68.719 68.868 0.217 0.000 0.864 377 T HN 0.548 nan 8.240 nan 0.000 0.427 378 E N 0.964 121.132 120.200 -0.054 0.000 2.085 378 E HA -0.139 4.213 4.350 0.004 0.000 0.194 378 E C 2.466 179.040 176.600 -0.043 0.000 0.994 378 E CA 1.234 57.599 56.400 -0.057 0.000 0.801 378 E CB -0.244 29.167 29.700 -0.483 0.000 0.743 378 E HN 0.366 nan 8.360 nan 0.000 0.453 379 S N 0.761 116.444 115.700 -0.028 0.000 2.359 379 S HA -0.174 4.298 4.470 0.004 0.000 0.224 379 S C 2.013 176.581 174.600 -0.052 0.000 1.035 379 S CA 1.045 59.312 58.200 0.111 0.000 1.018 379 S CB -0.237 63.016 63.200 0.088 0.000 0.876 379 S HN 0.195 nan 8.310 nan 0.000 0.448 380 I N 0.946 121.361 120.570 -0.258 0.000 2.163 380 I HA -0.118 4.054 4.170 0.004 0.000 0.240 380 I C 2.382 178.340 176.117 -0.265 0.000 1.081 380 I CA 1.066 62.125 61.300 -0.402 0.000 1.353 380 I CB -0.770 36.784 38.000 -0.743 0.000 1.054 380 I HN 0.179 nan 8.210 nan 0.000 0.407 381 V N 1.604 121.370 119.914 -0.248 0.000 2.278 381 V HA -0.316 3.806 4.120 0.004 0.000 0.251 381 V C 2.290 178.302 176.094 -0.137 0.000 1.062 381 V CA 2.179 64.399 62.300 -0.133 0.000 1.038 381 V CB -0.487 31.352 31.823 0.027 0.000 0.646 381 V HN 0.367 nan 8.190 nan 0.000 0.447 382 I N -2.362 117.998 120.570 -0.350 0.000 2.480 382 I HA -0.111 4.061 4.170 0.004 0.000 0.251 382 I C 1.907 177.394 176.117 -1.051 0.000 1.124 382 I CA 1.235 62.080 61.300 -0.759 0.000 1.444 382 I CB -0.156 37.007 38.000 -1.395 0.000 1.098 382 I HN 0.413 nan 8.210 nan 0.000 0.428 383 W N 0.209 121.159 121.300 -0.584 0.000 2.555 383 W HA 0.369 5.031 4.660 0.004 0.000 0.324 383 W C 1.154 177.089 176.519 -0.972 0.000 0.973 383 W CA 0.423 57.221 57.345 -0.912 0.000 1.481 383 W CB -0.034 28.920 29.460 -0.842 0.000 1.064 383 W HN 0.211 nan 8.180 nan 0.000 0.543 384 G N 3.202 111.660 108.800 -0.570 0.000 2.272 384 G HA2 -0.286 3.677 3.960 0.004 0.000 0.280 384 G HA3 -0.286 3.677 3.960 0.004 0.000 0.280 384 G C 0.034 174.977 174.900 0.071 0.000 1.067 384 G CA 1.013 46.058 45.100 -0.092 0.000 0.902 384 G HN 0.339 nan 8.290 nan 0.000 0.500 385 K N -2.065 118.284 120.400 -0.085 0.000 2.642 385 K HA 0.658 4.981 4.320 0.004 0.000 0.290 385 K C -0.441 176.058 176.600 -0.169 0.000 1.006 385 K CA -0.460 55.812 56.287 -0.025 0.000 0.869 385 K CB 0.550 33.096 32.500 0.077 0.000 1.499 385 K HN 0.565 nan 8.250 nan 0.000 0.403 386 T N -0.133 114.347 114.554 -0.123 0.000 2.875 386 T HA 0.532 4.884 4.350 0.004 0.000 0.284 386 T C -2.214 172.456 174.700 -0.050 0.000 0.995 386 T CA -1.580 60.446 62.100 -0.124 0.000 1.060 386 T CB 1.158 69.981 68.868 -0.075 0.000 0.967 386 T HN 0.478 nan 8.240 nan 0.000 0.476 387 P HA 0.327 nan 4.420 nan 0.000 0.279 387 P C -0.779 176.435 177.300 -0.145 0.000 1.252 387 P CA -0.817 62.158 63.100 -0.209 0.000 0.811 387 P CB 1.086 32.536 31.700 -0.417 0.000 1.035 388 K N 1.451 121.725 120.400 -0.209 0.000 2.205 388 K HA 0.352 4.674 4.320 0.004 0.000 0.279 388 K C -0.907 175.574 176.600 -0.199 0.000 1.027 388 K CA -0.463 55.768 56.287 -0.094 0.000 0.932 388 K CB 0.230 32.661 32.500 -0.115 0.000 1.032 388 K HN 0.239 nan 8.250 nan 0.000 0.466 389 F N 2.449 122.338 119.950 -0.101 0.000 2.422 389 F HA 0.337 4.867 4.527 0.004 0.000 0.333 389 F C 0.347 176.051 175.800 -0.160 0.000 1.095 389 F CA -0.477 57.454 58.000 -0.115 0.000 1.038 389 F CB 1.537 40.489 39.000 -0.081 0.000 1.156 389 F HN 0.267 nan 8.300 nan 0.000 0.483 390 K N 4.490 124.886 120.400 -0.007 0.000 2.414 390 K HA 0.452 4.774 4.320 0.004 0.000 0.251 390 K C -1.251 175.345 176.600 -0.007 0.000 1.037 390 K CA -0.310 55.953 56.287 -0.039 0.000 0.980 390 K CB 0.867 33.356 32.500 -0.020 0.000 1.280 390 K HN 0.488 nan 8.250 nan 0.000 0.451 391 L N 5.005 126.167 121.223 -0.102 0.000 2.275 391 L HA 0.320 4.662 4.340 0.004 0.000 0.288 391 L C -1.747 175.148 176.870 0.042 0.000 1.046 391 L CA -1.981 52.799 54.840 -0.100 0.000 0.805 391 L CB 0.990 42.802 42.059 -0.411 0.000 1.193 391 L HN 0.349 nan 8.230 nan 0.000 0.426 392 P HA 0.195 nan 4.420 nan 0.000 0.226 392 P C -0.550 176.846 177.300 0.160 0.000 1.783 392 P CA 0.431 63.619 63.100 0.147 0.000 0.980 392 P CB 0.412 32.223 31.700 0.186 0.000 1.967 393 I N -0.637 120.022 120.570 0.148 0.000 3.004 393 I HA 0.238 4.410 4.170 0.004 0.000 0.305 393 I C -0.960 175.181 176.117 0.040 0.000 1.312 393 I CA -1.237 60.138 61.300 0.125 0.000 0.992 393 I CB 3.249 41.333 38.000 0.140 0.000 1.282 393 I HN -0.112 nan 8.210 nan 0.000 0.449 394 Q N 5.434 125.214 119.800 -0.034 0.000 2.296 394 Q HA 0.106 4.449 4.340 0.004 0.000 0.262 394 Q C 0.877 176.590 176.000 -0.479 0.000 0.981 394 Q CA 0.055 55.757 55.803 -0.169 0.000 0.905 394 Q CB 1.379 30.076 28.738 -0.068 0.000 1.186 394 Q HN 0.639 nan 8.270 nan 0.000 0.399 395 K N 3.358 123.225 120.400 -0.887 0.000 2.071 395 K HA -0.327 3.995 4.320 0.004 0.000 0.217 395 K C 1.008 177.264 176.600 -0.573 0.000 1.054 395 K CA 2.496 57.981 56.287 -1.336 0.000 0.937 395 K CB 0.170 32.258 32.500 -0.687 0.000 0.719 395 K HN 0.667 nan 8.250 nan 0.000 0.454 396 E N -0.181 119.830 120.200 -0.315 0.000 2.058 396 E HA -0.135 4.217 4.350 0.004 0.000 0.194 396 E C 2.026 178.511 176.600 -0.191 0.000 0.997 396 E CA 2.017 58.292 56.400 -0.208 0.000 0.801 396 E CB -0.481 29.131 29.700 -0.147 0.000 0.746 396 E HN 0.397 nan 8.360 nan 0.000 0.450 397 T N 0.438 114.931 114.554 -0.100 0.000 2.720 397 T HA -0.194 4.159 4.350 0.004 0.000 0.268 397 T C 1.348 176.149 174.700 0.168 0.000 1.037 397 T CA 1.297 63.443 62.100 0.078 0.000 1.144 397 T CB -0.400 68.585 68.868 0.194 0.000 0.864 397 T HN 0.408 nan 8.240 nan 0.000 0.444 398 W N 1.991 123.210 121.300 -0.135 0.000 2.408 398 W HA -0.060 4.602 4.660 0.003 0.000 0.311 398 W C 1.741 178.262 176.519 0.002 0.000 1.190 398 W CA 1.021 58.320 57.345 -0.077 0.000 1.321 398 W CB -0.158 29.166 29.460 -0.226 0.000 1.143 398 W HN 0.348 nan 8.180 nan 0.000 0.501 399 E N -0.356 119.835 120.200 -0.015 0.000 2.401 399 E HA -0.154 4.199 4.350 0.004 0.000 0.199 399 E C 1.842 178.251 176.600 -0.318 0.000 1.023 399 E CA 1.419 57.757 56.400 -0.104 0.000 0.859 399 E CB -0.054 29.586 29.700 -0.100 0.000 0.780 399 E HN 0.134 nan 8.360 nan 0.000 0.523 400 T N -0.864 113.450 114.554 -0.399 0.000 3.044 400 T HA -0.008 4.344 4.350 0.004 0.000 0.255 400 T C 0.622 174.881 174.700 -0.735 0.000 1.073 400 T CA 0.454 62.130 62.100 -0.707 0.000 1.125 400 T CB 0.148 68.309 68.868 -1.179 0.000 0.908 400 T HN 0.324 nan 8.240 nan 0.000 0.480 401 W N -0.243 120.925 121.300 -0.221 0.000 2.355 401 W HA 0.283 4.945 4.660 0.003 0.000 0.303 401 W C 1.598 177.957 176.519 -0.267 0.000 0.939 401 W CA -1.025 56.207 57.345 -0.189 0.000 1.377 401 W CB -0.528 28.962 29.460 0.050 0.000 1.048 401 W HN 0.368 nan 8.180 nan 0.000 0.542 402 W N 2.038 123.041 121.300 -0.495 0.000 2.350 402 W HA -0.208 4.454 4.660 0.003 0.000 0.289 402 W C 1.480 177.817 176.519 -0.305 0.000 1.215 402 W CA 2.280 59.172 57.345 -0.756 0.000 1.236 402 W CB -1.790 26.432 29.460 -2.063 0.000 1.130 402 W HN -0.168 nan 8.180 nan 0.000 0.541 403 T N -0.852 112.860 114.554 -1.404 0.000 2.915 403 T HA -0.177 4.175 4.350 0.004 0.000 0.269 403 T C 1.427 175.918 174.700 -0.347 0.000 1.071 403 T CA 1.399 62.834 62.100 -1.108 0.000 1.132 403 T CB -0.537 67.471 68.868 -1.434 0.000 0.878 403 T HN 0.033 nan 8.240 nan 0.000 0.479 404 E N 0.997 120.919 120.200 -0.463 0.000 2.333 404 E HA -0.065 4.287 4.350 0.004 0.000 0.198 404 E C 0.291 176.371 176.600 -0.867 0.000 1.007 404 E CA 0.944 56.948 56.400 -0.659 0.000 0.845 404 E CB -0.180 28.945 29.700 -0.958 0.000 0.766 404 E HN 0.872 nan 8.360 nan 0.000 0.507 405 Y N -2.671 117.675 120.300 0.077 0.000 2.767 405 Y HA 0.191 4.744 4.550 0.004 0.000 0.254 405 Y C 0.420 176.427 175.900 0.178 0.000 1.133 405 Y CA -0.965 57.193 58.100 0.096 0.000 1.225 405 Y CB -0.142 38.357 38.460 0.065 0.000 1.312 405 Y HN -0.003 nan 8.280 nan 0.000 0.560 406 W N 3.560 124.942 121.300 0.137 0.000 2.272 406 W HA 0.238 4.900 4.660 0.003 0.000 0.318 406 W C -0.094 176.492 176.519 0.112 0.000 1.255 406 W CA 0.370 57.843 57.345 0.213 0.000 1.200 406 W CB 1.138 30.825 29.460 0.378 0.000 1.170 406 W HN 0.271 nan 8.180 nan 0.000 0.549 407 Q N 3.243 122.756 119.800 -0.479 0.000 2.103 407 Q HA 0.237 4.579 4.340 0.004 0.000 0.219 407 Q C 0.178 175.887 176.000 -0.485 0.000 0.784 407 Q CA -0.259 55.341 55.803 -0.339 0.000 1.014 407 Q CB 1.451 30.047 28.738 -0.237 0.000 1.183 407 Q HN 0.356 nan 8.270 nan 0.000 0.469 408 A N 0.530 122.820 122.820 -0.883 0.000 2.269 408 A HA 0.438 4.760 4.320 0.004 0.000 0.327 408 A C 1.051 178.346 177.584 -0.482 0.000 1.112 408 A CA -0.112 51.349 52.037 -0.959 0.000 0.865 408 A CB 0.661 18.362 19.000 -2.164 0.000 1.227 408 A HN 0.184 nan 8.150 nan 0.000 0.498 409 T N -2.080 112.171 114.554 -0.506 0.000 3.067 409 T HA 0.093 4.445 4.350 0.004 0.000 0.257 409 T C 0.440 175.217 174.700 0.129 0.000 1.105 409 T CA 0.244 62.291 62.100 -0.088 0.000 1.104 409 T CB -0.315 68.559 68.868 0.010 0.000 0.925 409 T HN 0.664 nan 8.240 nan 0.000 0.498 410 W N 0.556 122.132 121.300 0.460 0.000 2.578 410 W HA 0.755 5.417 4.660 0.004 0.000 0.353 410 W C -1.119 175.773 176.519 0.622 0.000 1.088 410 W CA -1.832 55.797 57.345 0.475 0.000 1.235 410 W CB 0.663 30.425 29.460 0.503 0.000 1.362 410 W HN -0.086 nan 8.180 nan 0.000 0.592 411 I N 3.467 124.511 120.570 0.790 0.000 2.478 411 I HA 0.214 4.386 4.170 0.004 0.000 0.287 411 I C -1.915 174.347 176.117 0.242 0.000 1.042 411 I CA -2.280 59.298 61.300 0.462 0.000 1.067 411 I CB 2.330 40.375 38.000 0.075 0.000 1.233 411 I HN 0.002 nan 8.210 nan 0.000 0.431 412 P HA 0.195 nan 4.420 nan 0.000 0.274 412 P C -0.778 176.340 177.300 -0.303 0.000 1.256 412 P CA -0.362 62.795 63.100 0.095 0.000 0.795 412 P CB 1.052 32.923 31.700 0.285 0.000 1.038 413 E N 0.011 120.110 120.200 -0.168 0.000 2.319 413 E HA 0.362 4.714 4.350 0.004 0.000 0.268 413 E C -0.482 176.014 176.600 -0.173 0.000 1.050 413 E CA 0.165 56.360 56.400 -0.342 0.000 0.878 413 E CB 0.571 30.171 29.700 -0.166 0.000 1.066 413 E HN 0.483 nan 8.360 nan 0.000 0.406 414 W N 0.099 121.290 121.300 -0.182 0.000 3.074 414 W HA 0.544 5.207 4.660 0.005 0.000 0.332 414 W C -1.067 175.144 176.519 -0.513 0.000 1.253 414 W CA -1.046 56.098 57.345 -0.336 0.000 1.180 414 W CB 0.171 29.316 29.460 -0.525 0.000 1.445 414 W HN 0.476 nan 8.180 nan 0.000 0.573 415 E N 0.436 120.432 120.200 -0.341 0.000 2.392 415 E HA 0.667 5.019 4.350 0.004 0.000 0.279 415 E C -1.945 174.221 176.600 -0.723 0.000 0.964 415 E CA -0.969 55.119 56.400 -0.520 0.000 0.777 415 E CB 2.206 31.794 29.700 -0.187 0.000 1.249 415 E HN 0.299 nan 8.360 nan 0.000 0.449 416 F N 1.100 121.038 119.950 -0.020 0.000 2.422 416 F HA 0.602 5.132 4.527 0.005 0.000 0.333 416 F C 0.323 176.116 175.800 -0.011 0.000 1.095 416 F CA -0.714 57.253 58.000 -0.056 0.000 1.038 416 F CB 1.888 40.849 39.000 -0.065 0.000 1.156 416 F HN 0.470 nan 8.300 nan 0.000 0.483 417 V N -0.740 119.260 119.914 0.142 0.000 3.182 417 V HA 0.599 4.721 4.120 0.004 0.000 0.308 417 V C -1.247 174.903 176.094 0.094 0.000 1.240 417 V CA -1.139 61.220 62.300 0.098 0.000 1.063 417 V CB 2.320 34.181 31.823 0.064 0.000 1.076 417 V HN 0.675 nan 8.190 nan 0.000 0.446 418 N N 1.211 119.956 118.700 0.075 0.000 2.621 418 N HA 0.321 5.063 4.740 0.004 0.000 0.237 418 N C -0.338 175.206 175.510 0.057 0.000 0.997 418 N CA -0.275 52.813 53.050 0.063 0.000 0.918 418 N CB 1.359 39.878 38.487 0.053 0.000 1.122 418 N HN 0.872 nan 8.380 nan 0.000 0.510 419 T N 2.997 117.585 114.554 0.058 0.000 2.800 419 T HA 0.039 4.391 4.350 0.004 0.000 0.283 419 T C -2.121 172.597 174.700 0.031 0.000 0.999 419 T CA -0.133 61.999 62.100 0.053 0.000 1.176 419 T CB -0.046 68.852 68.868 0.050 0.000 0.973 419 T HN 0.201 nan 8.240 nan 0.000 0.519 420 P HA 0.227 nan 4.420 nan 0.000 0.276 420 P C -1.811 175.459 177.300 -0.050 0.000 1.243 420 P CA -1.587 61.513 63.100 -0.000 0.000 0.768 420 P CB 0.653 32.365 31.700 0.020 0.000 0.856 421 P HA -0.217 nan 4.420 nan 0.000 0.218 421 P C 1.244 178.464 177.300 -0.133 0.000 1.152 421 P CA 1.382 64.441 63.100 -0.069 0.000 0.857 421 P CB -0.040 31.631 31.700 -0.049 0.000 0.787 422 L N -1.513 119.568 121.223 -0.236 0.000 2.044 422 L HA -0.126 4.216 4.340 0.004 0.000 0.205 422 L C 2.364 178.866 176.870 -0.613 0.000 1.075 422 L CA 1.168 55.740 54.840 -0.447 0.000 0.747 422 L CB -1.046 40.596 42.059 -0.695 0.000 0.903 422 L HN -0.151 nan 8.230 nan 0.000 0.435 423 V N 0.275 119.823 119.914 -0.610 0.000 2.317 423 V HA -0.363 3.759 4.120 0.004 0.000 0.251 423 V C 2.651 178.731 176.094 -0.023 0.000 1.065 423 V CA 1.925 63.997 62.300 -0.380 0.000 1.049 423 V CB -0.750 31.084 31.823 0.018 0.000 0.651 423 V HN 0.453 nan 8.190 nan 0.000 0.450 424 K N 0.347 120.733 120.400 -0.024 0.000 2.002 424 K HA -0.129 4.194 4.320 0.004 0.000 0.209 424 K C 2.131 178.740 176.600 0.016 0.000 1.048 424 K CA 1.755 58.067 56.287 0.043 0.000 0.930 424 K CB -0.539 31.961 32.500 -0.001 0.000 0.714 424 K HN 0.465 nan 8.250 nan 0.000 0.438 425 L N -0.071 121.125 121.223 -0.045 0.000 2.081 425 L HA -0.217 4.126 4.340 0.004 0.000 0.212 425 L C 2.626 179.493 176.870 -0.005 0.000 1.080 425 L CA 1.554 56.377 54.840 -0.029 0.000 0.754 425 L CB -0.606 41.431 42.059 -0.036 0.000 0.893 425 L HN 0.449 nan 8.230 nan 0.000 0.433 426 W N 0.493 121.636 121.300 -0.261 0.000 2.380 426 W HA -0.258 4.404 4.660 0.004 0.000 0.317 426 W C 2.172 178.548 176.519 -0.239 0.000 1.196 426 W CA 1.364 58.534 57.345 -0.293 0.000 1.307 426 W CB -0.379 28.762 29.460 -0.532 0.000 1.157 426 W HN 0.106 nan 8.180 nan 0.000 0.483 427 Y N 1.141 121.407 120.300 -0.058 0.000 2.616 427 Y HA -0.112 4.440 4.550 0.004 0.000 0.296 427 Y C 2.588 178.412 175.900 -0.127 0.000 1.154 427 Y CA 1.492 59.512 58.100 -0.133 0.000 1.325 427 Y CB -1.052 37.441 38.460 0.055 0.000 1.007 427 Y HN 0.206 nan 8.280 nan 0.000 0.542 428 Q N -0.245 119.546 119.800 -0.014 0.000 2.297 428 Q HA -0.111 4.231 4.340 0.004 0.000 0.204 428 Q C 1.141 177.089 176.000 -0.087 0.000 0.962 428 Q CA 0.720 56.508 55.803 -0.025 0.000 0.879 428 Q CB -0.008 28.713 28.738 -0.028 0.000 0.947 428 Q HN 0.383 nan 8.270 nan 0.000 0.462 429 L N 1.362 122.465 121.223 -0.201 0.000 2.610 429 L HA 0.093 4.435 4.340 0.004 0.000 0.232 429 L C 0.550 177.284 176.870 -0.228 0.000 1.149 429 L CA 0.845 55.531 54.840 -0.257 0.000 0.872 429 L CB -0.428 41.356 42.059 -0.458 0.000 0.992 429 L HN 0.180 nan 8.230 nan 0.000 0.447 430 E N 1.011 121.118 120.200 -0.156 0.000 2.414 430 E HA -0.042 4.310 4.350 0.004 0.000 0.263 430 E C 0.431 177.000 176.600 -0.051 0.000 1.000 430 E CA -0.065 56.284 56.400 -0.084 0.000 0.914 430 E CB 0.532 30.228 29.700 -0.006 0.000 0.948 430 E HN 0.055 nan 8.360 nan 0.000 0.444 431 K N 3.138 123.515 120.400 -0.039 0.000 2.414 431 K HA 0.010 4.332 4.320 0.004 0.000 0.272 431 K C -0.561 176.038 176.600 -0.002 0.000 0.993 431 K CA 0.364 56.639 56.287 -0.020 0.000 0.964 431 K CB 0.546 33.040 32.500 -0.011 0.000 0.925 431 K HN 0.493 nan 8.250 nan 0.000 0.487 432 E N 2.832 123.032 120.200 -0.000 0.000 2.369 432 E HA 0.301 4.653 4.350 0.004 0.000 0.270 432 E C -2.445 174.161 176.600 0.009 0.000 0.909 432 E CA -2.256 54.149 56.400 0.008 0.000 0.775 432 E CB 1.453 31.156 29.700 0.005 0.000 1.270 432 E HN 0.535 nan 8.360 nan 0.000 0.445 433 P HA -0.074 nan 4.420 nan 0.000 0.266 433 P C 0.581 177.886 177.300 0.007 0.000 1.180 433 P CA 0.434 63.542 63.100 0.014 0.000 0.765 433 P CB 0.506 32.216 31.700 0.015 0.000 0.806 434 I N 1.640 122.214 120.570 0.007 0.000 2.118 434 I HA -0.257 3.916 4.170 0.004 0.000 0.241 434 I C 1.789 177.907 176.117 0.001 0.000 1.070 434 I CA 2.147 63.450 61.300 0.004 0.000 1.327 434 I CB -0.300 37.703 38.000 0.005 0.000 1.034 434 I HN 0.286 nan 8.210 nan 0.000 0.405 435 V N -4.040 115.875 119.914 0.002 0.000 3.350 435 V HA 0.674 4.797 4.120 0.004 0.000 0.246 435 V C 0.805 176.899 176.094 0.000 0.000 1.363 435 V CA 0.502 62.802 62.300 -0.000 0.000 1.162 435 V CB 0.240 32.062 31.823 -0.000 0.000 0.947 435 V HN 0.445 nan 8.190 nan 0.000 0.454 436 G N -0.020 108.782 108.800 0.003 0.000 2.591 436 G HA2 0.709 4.671 3.960 0.004 0.000 0.104 436 G HA3 0.709 4.671 3.960 0.004 0.000 0.104 436 G C -0.618 174.287 174.900 0.008 0.000 1.097 436 G CA 0.198 45.301 45.100 0.005 0.000 1.076 436 G HN 1.659 nan 8.290 nan 0.000 0.485 437 A N 0.000 122.823 122.820 0.005 0.000 2.254 437 A HA 0.000 4.322 4.320 0.004 0.000 0.244 437 A CA 0.000 52.040 52.037 0.005 0.000 0.836 437 A CB 0.000 19.008 19.000 0.014 0.000 0.831 437 A HN 0.000 nan 8.150 nan 0.000 0.486