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 1ono_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKQLTILGST GSIGCSTLDV VRHNPEHFRV VALVAGKNVT RMVEQCLEFS DATA SEQUENCE PRYAVMDDEA SAKLLKTMLQ QQGSRTEVLS GQQAACDMAA LEDVDQVMAA DATA SEQUENCE IVGAAGLLPT LAAIRAGKTI LLANKESLVT CGRLFMDAVK QSKAQLLPVD DATA SEQUENCE SEHNAIFQSL PQPIQHNLGY ADLEQNGVVS ILLTGSGGPF RETPLRDLAT DATA SEQUENCE MTPDQACXXX XXXXXRKISV DSATMMNKGL EYIEARWLFN ASASQMEVLI DATA SEQUENCE HPQSVIHSMV RYQDGSVLAQ LGEPDMRTPI AHTMAWPNRV NSGVKPLDFC DATA SEQUENCE KLSALTFAAP DYDRYPCLKL AMEAFEQGQA ATTALNAANE ITVAAFLAQQ DATA SEQUENCE IRFTDIAALN LSVLEKMDMR EPQCVDDVLS VDANAREVAR KEVMRLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.338 176.300 0.064 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 K N 3.333 123.792 120.400 0.098 0.000 2.339 2 K HA 0.390 4.701 4.320 -0.014 0.000 0.286 2 K C -0.672 176.062 176.600 0.222 0.000 1.050 2 K CA -0.158 56.249 56.287 0.201 0.000 0.956 2 K CB 0.938 33.665 32.500 0.379 0.000 0.990 2 K HN 0.702 nan 8.250 nan 0.000 0.475 3 Q N 3.248 123.140 119.800 0.154 0.000 2.322 3 Q HA 0.448 4.779 4.340 -0.014 0.000 0.265 3 Q C -0.314 175.743 176.000 0.096 0.000 0.985 3 Q CA -0.689 55.189 55.803 0.124 0.000 0.849 3 Q CB 1.364 30.157 28.738 0.092 0.000 1.274 3 Q HN 0.448 nan 8.270 nan 0.000 0.449 4 L N -1.254 120.013 121.223 0.074 0.000 2.309 4 L HA 0.826 5.158 4.340 -0.014 0.000 0.261 4 L C -0.356 176.515 176.870 0.001 0.000 1.021 4 L CA -0.951 53.901 54.840 0.021 0.000 0.823 4 L CB 2.106 44.150 42.059 -0.025 0.000 1.366 4 L HN 0.209 nan 8.230 nan 0.000 0.423 5 T N 1.709 116.252 114.554 -0.018 0.000 2.807 5 T HA 0.662 5.003 4.350 -0.014 0.000 0.279 5 T C -0.422 174.251 174.700 -0.046 0.000 0.993 5 T CA -0.172 61.914 62.100 -0.023 0.000 0.970 5 T CB 1.145 69.997 68.868 -0.026 0.000 0.950 5 T HN 0.419 nan 8.240 nan 0.000 0.441 6 I N 4.199 124.739 120.570 -0.050 0.000 2.382 6 I HA 0.360 4.521 4.170 -0.014 0.000 0.286 6 I C -0.497 175.595 176.117 -0.042 0.000 1.002 6 I CA -0.746 60.515 61.300 -0.064 0.000 1.135 6 I CB 1.374 39.316 38.000 -0.096 0.000 1.288 6 I HN 0.347 nan 8.210 nan 0.000 0.448 7 L N 6.544 127.744 121.223 -0.038 0.000 2.268 7 L HA 0.490 4.821 4.340 -0.014 0.000 0.289 7 L C 0.859 177.715 176.870 -0.023 0.000 1.064 7 L CA -0.270 54.555 54.840 -0.025 0.000 0.824 7 L CB 0.804 42.850 42.059 -0.021 0.000 1.202 7 L HN 0.981 nan 8.230 nan 0.000 0.433 8 G N 1.731 110.520 108.800 -0.017 0.000 2.356 8 G HA2 -0.259 3.692 3.960 -0.014 0.000 0.233 8 G HA3 -0.259 3.692 3.960 -0.014 0.000 0.233 8 G C 0.775 175.662 174.900 -0.021 0.000 1.105 8 G CA 0.257 45.348 45.100 -0.015 0.000 0.861 8 G HN 0.757 nan 8.290 nan 0.000 0.493 9 S N -1.079 114.608 115.700 -0.021 0.000 2.423 9 S HA -0.094 4.367 4.470 -0.014 0.000 0.231 9 S C 2.313 176.905 174.600 -0.014 0.000 1.014 9 S CA 2.099 60.281 58.200 -0.030 0.000 0.965 9 S CB -0.403 62.780 63.200 -0.029 0.000 0.785 9 S HN 1.461 nan 8.310 nan 0.000 0.495 10 T N -1.257 113.296 114.554 -0.001 0.000 3.113 10 T HA 0.360 4.701 4.350 -0.014 0.000 0.256 10 T C 1.113 175.814 174.700 0.002 0.000 1.131 10 T CA 0.214 62.318 62.100 0.007 0.000 1.074 10 T CB -0.486 68.390 68.868 0.012 0.000 0.944 10 T HN 0.467 nan 8.240 nan 0.000 0.516 11 G N 0.774 109.571 108.800 -0.005 0.000 2.588 11 G HA2 0.343 4.295 3.960 -0.014 0.000 0.278 11 G HA3 0.343 4.295 3.960 -0.014 0.000 0.278 11 G C 1.063 175.957 174.900 -0.009 0.000 1.307 11 G CA 0.009 45.105 45.100 -0.006 0.000 1.016 11 G HN 0.190 nan 8.290 nan 0.000 0.503 12 S N -1.055 114.639 115.700 -0.009 0.000 2.351 12 S HA -0.144 4.318 4.470 -0.014 0.000 0.220 12 S C 2.417 177.005 174.600 -0.019 0.000 1.035 12 S CA 1.517 59.711 58.200 -0.011 0.000 1.031 12 S CB -0.483 62.711 63.200 -0.011 0.000 0.928 12 S HN 0.426 nan 8.310 nan 0.000 0.433 13 I N 1.355 121.910 120.570 -0.024 0.000 2.361 13 I HA -0.102 4.060 4.170 -0.014 0.000 0.251 13 I C 2.599 178.688 176.117 -0.047 0.000 1.133 13 I CA 1.045 62.324 61.300 -0.035 0.000 1.413 13 I CB -0.812 37.167 38.000 -0.035 0.000 1.073 13 I HN 0.513 nan 8.210 nan 0.000 0.424 14 G N 0.046 108.820 108.800 -0.043 0.000 2.433 14 G HA2 -0.238 3.713 3.960 -0.014 0.000 0.216 14 G HA3 -0.238 3.713 3.960 -0.014 0.000 0.216 14 G C 1.698 176.559 174.900 -0.065 0.000 1.186 14 G CA 0.924 45.989 45.100 -0.059 0.000 0.779 14 G HN 0.409 nan 8.290 nan 0.000 0.543 15 C N 0.948 120.228 119.300 -0.034 0.000 2.413 15 C HA -0.021 4.431 4.460 -0.014 0.000 0.277 15 C C 3.410 178.383 174.990 -0.029 0.000 1.265 15 C CA 1.283 60.290 59.018 -0.017 0.000 1.752 15 C CB -0.900 26.843 27.740 0.006 0.000 1.998 15 C HN 0.408 nan 8.230 nan 0.000 0.489 16 S N 0.429 116.109 115.700 -0.033 0.000 2.368 16 S HA -0.154 4.307 4.470 -0.014 0.000 0.224 16 S C 1.890 176.454 174.600 -0.060 0.000 1.029 16 S CA 1.909 60.090 58.200 -0.031 0.000 0.988 16 S CB -0.566 62.621 63.200 -0.022 0.000 0.838 16 S HN 0.709 nan 8.310 nan 0.000 0.462 17 T N 2.819 117.316 114.554 -0.095 0.000 2.746 17 T HA 0.043 4.384 4.350 -0.014 0.000 0.267 17 T C 1.690 176.268 174.700 -0.203 0.000 1.039 17 T CA 0.926 62.935 62.100 -0.151 0.000 1.142 17 T CB -0.377 68.391 68.868 -0.168 0.000 0.866 17 T HN 0.247 nan 8.240 nan 0.000 0.444 18 L N 0.649 121.737 121.223 -0.224 0.000 2.217 18 L HA -0.044 4.288 4.340 -0.014 0.000 0.211 18 L C 2.367 179.173 176.870 -0.106 0.000 1.107 18 L CA 1.035 55.651 54.840 -0.373 0.000 0.783 18 L CB -0.349 41.479 42.059 -0.385 0.000 0.919 18 L HN 0.218 nan 8.230 nan 0.000 0.442 19 D N -0.700 119.669 120.400 -0.052 0.000 2.269 19 D HA -0.119 4.513 4.640 -0.014 0.000 0.208 19 D C 2.019 178.268 176.300 -0.085 0.000 0.963 19 D CA 0.619 54.580 54.000 -0.067 0.000 0.864 19 D CB 0.378 41.144 40.800 -0.056 0.000 0.936 19 D HN 0.022 nan 8.370 nan 0.000 0.505 20 V N -0.378 119.522 119.914 -0.024 0.000 2.535 20 V HA -0.109 4.002 4.120 -0.014 0.000 0.246 20 V C 2.439 178.623 176.094 0.150 0.000 1.045 20 V CA 0.846 63.187 62.300 0.068 0.000 1.058 20 V CB -0.017 31.806 31.823 -0.001 0.000 0.689 20 V HN 0.121 nan 8.190 nan 0.000 0.461 21 V N 0.346 120.291 119.914 0.052 0.000 2.515 21 V HA -0.208 3.904 4.120 -0.014 0.000 0.250 21 V C 2.519 178.783 176.094 0.283 0.000 1.058 21 V CA 2.119 64.525 62.300 0.177 0.000 1.064 21 V CB -0.843 30.934 31.823 -0.075 0.000 0.675 21 V HN 0.489 nan 8.190 nan 0.000 0.461 22 R N -0.759 119.891 120.500 0.250 0.000 2.092 22 R HA -0.149 4.183 4.340 -0.014 0.000 0.231 22 R C 2.307 178.702 176.300 0.158 0.000 1.119 22 R CA 1.417 57.656 56.100 0.232 0.000 0.970 22 R CB -0.157 30.212 30.300 0.114 0.000 0.864 22 R HN 0.536 nan 8.270 nan 0.000 0.440 23 H N -0.508 118.669 119.070 0.178 0.000 2.544 23 H HA 0.171 4.718 4.556 -0.015 0.000 0.269 23 H C 0.165 175.578 175.328 0.141 0.000 0.970 23 H CA 0.553 56.684 56.048 0.139 0.000 1.219 23 H CB 0.365 30.204 29.762 0.129 0.000 1.421 23 H HN 0.191 nan 8.280 nan 0.000 0.555 24 N N 1.433 120.317 118.700 0.308 0.000 2.644 24 N HA 0.071 4.802 4.740 -0.014 0.000 0.313 24 N C -2.053 173.525 175.510 0.114 0.000 1.863 24 N CA -0.894 52.287 53.050 0.218 0.000 0.918 24 N CB 1.463 40.184 38.487 0.391 0.000 1.320 24 N HN 0.244 nan 8.380 nan 0.000 0.490 25 P HA -0.094 nan 4.420 nan 0.000 0.228 25 P C 0.403 177.674 177.300 -0.048 0.000 1.151 25 P CA 1.144 64.289 63.100 0.076 0.000 0.770 25 P CB 0.520 32.268 31.700 0.080 0.000 0.786 26 E N -1.144 118.924 120.200 -0.220 0.000 2.230 26 E HA -0.088 4.253 4.350 -0.014 0.000 0.192 26 E C 1.817 178.155 176.600 -0.438 0.000 0.987 26 E CA 0.862 57.050 56.400 -0.352 0.000 0.841 26 E CB -0.483 28.919 29.700 -0.496 0.000 0.783 26 E HN 0.489 nan 8.360 nan 0.000 0.481 27 H N -1.286 117.609 119.070 -0.291 0.000 2.639 27 H HA 0.233 4.782 4.556 -0.012 0.000 0.267 27 H C -0.121 174.784 175.328 -0.706 0.000 0.958 27 H CA 0.365 56.060 56.048 -0.588 0.000 1.221 27 H CB 0.400 29.581 29.762 -0.969 0.000 1.446 27 H HN 0.054 nan 8.280 nan 0.000 0.512 28 F N 0.459 120.488 119.950 0.132 0.000 2.577 28 F HA 0.550 5.068 4.527 -0.016 0.000 0.318 28 F C 0.279 176.121 175.800 0.070 0.000 1.065 28 F CA -1.257 56.797 58.000 0.091 0.000 0.929 28 F CB 2.078 41.123 39.000 0.074 0.000 1.237 28 F HN -0.236 nan 8.300 nan 0.000 0.468 29 R N 1.065 121.723 120.500 0.264 0.000 2.522 29 R HA 0.701 5.032 4.340 -0.014 0.000 0.283 29 R C -2.296 174.082 176.300 0.129 0.000 1.074 29 R CA -0.546 55.657 56.100 0.173 0.000 0.925 29 R CB 1.789 32.166 30.300 0.129 0.000 1.205 29 R HN 0.548 nan 8.270 nan 0.000 0.436 30 V N 5.341 125.317 119.914 0.104 0.000 2.488 30 V HA 0.110 4.221 4.120 -0.014 0.000 0.277 30 V C 0.784 176.931 176.094 0.089 0.000 1.046 30 V CA -0.143 62.186 62.300 0.050 0.000 0.986 30 V CB 1.457 33.272 31.823 -0.014 0.000 0.989 30 V HN 0.759 nan 8.190 nan 0.000 0.475 31 V N 3.707 123.672 119.914 0.083 0.000 3.263 31 V HA 0.471 4.582 4.120 -0.014 0.000 0.248 31 V C 0.696 176.887 176.094 0.161 0.000 1.145 31 V CA 1.118 63.490 62.300 0.120 0.000 1.107 31 V CB 0.622 32.511 31.823 0.109 0.000 0.797 31 V HN 0.925 nan 8.190 nan 0.000 0.467 32 A N 0.055 122.941 122.820 0.109 0.000 2.547 32 A HA 0.779 5.090 4.320 -0.014 0.000 0.297 32 A C -1.522 176.098 177.584 0.060 0.000 1.056 32 A CA -0.349 51.763 52.037 0.124 0.000 0.688 32 A CB 1.463 20.519 19.000 0.093 0.000 1.282 32 A HN 0.154 nan 8.150 nan 0.000 0.400 33 L N 1.658 122.922 121.223 0.070 0.000 2.365 33 L HA 0.746 5.077 4.340 -0.014 0.000 0.273 33 L C -0.998 175.893 176.870 0.036 0.000 1.000 33 L CA -1.055 53.806 54.840 0.035 0.000 0.819 33 L CB 2.187 44.271 42.059 0.043 0.000 1.284 33 L HN 0.467 nan 8.230 nan 0.000 0.418 34 V N 2.031 121.953 119.914 0.014 0.000 2.525 34 V HA 0.855 4.966 4.120 -0.014 0.000 0.299 34 V C -0.142 175.956 176.094 0.007 0.000 1.034 34 V CA -0.353 61.954 62.300 0.012 0.000 0.863 34 V CB 1.493 33.316 31.823 0.000 0.000 0.999 34 V HN 0.913 nan 8.190 nan 0.000 0.423 35 A N 3.253 126.081 122.820 0.012 0.000 2.475 35 A HA 0.995 5.306 4.320 -0.014 0.000 0.281 35 A C 0.712 178.302 177.584 0.009 0.000 1.263 35 A CA 0.070 52.113 52.037 0.009 0.000 0.776 35 A CB 1.316 20.325 19.000 0.014 0.000 1.347 35 A HN 0.906 nan 8.150 nan 0.000 0.443 36 G N -0.528 108.277 108.800 0.008 0.000 2.672 36 G HA2 0.282 4.233 3.960 -0.014 0.000 0.200 36 G HA3 0.282 4.233 3.960 -0.014 0.000 0.200 36 G C 0.534 175.440 174.900 0.010 0.000 1.819 36 G CA 0.541 45.646 45.100 0.008 0.000 0.902 36 G HN 0.606 nan 8.290 nan 0.000 0.512 37 K N 0.239 120.644 120.400 0.009 0.000 2.413 37 K HA 0.163 4.475 4.320 -0.014 0.000 0.204 37 K C 0.283 176.889 176.600 0.010 0.000 1.041 37 K CA -0.354 55.939 56.287 0.010 0.000 1.082 37 K CB 0.583 33.088 32.500 0.008 0.000 0.871 37 K HN 0.140 nan 8.250 nan 0.000 0.535 38 N N 2.138 120.844 118.700 0.011 0.000 2.819 38 N HA -0.008 4.724 4.740 -0.014 0.000 0.284 38 N C 0.780 176.299 175.510 0.015 0.000 1.196 38 N CA 0.110 53.167 53.050 0.012 0.000 1.114 38 N CB 0.362 38.856 38.487 0.012 0.000 1.437 38 N HN -0.132 nan 8.380 nan 0.000 0.518 39 V N 2.057 121.979 119.914 0.014 0.000 2.343 39 V HA -0.251 3.861 4.120 -0.014 0.000 0.247 39 V C 2.111 178.215 176.094 0.016 0.000 1.051 39 V CA 2.120 64.430 62.300 0.015 0.000 1.036 39 V CB -0.915 30.916 31.823 0.013 0.000 0.654 39 V HN 0.574 nan 8.190 nan 0.000 0.451 40 T N 0.287 114.849 114.554 0.014 0.000 2.635 40 T HA -0.322 4.019 4.350 -0.014 0.000 0.267 40 T C 2.002 176.713 174.700 0.018 0.000 1.040 40 T CA 2.137 64.246 62.100 0.014 0.000 1.156 40 T CB -0.340 68.535 68.868 0.011 0.000 0.863 40 T HN 0.442 nan 8.240 nan 0.000 0.430 41 R N 0.302 120.814 120.500 0.020 0.000 2.115 41 R HA 0.078 4.410 4.340 -0.014 0.000 0.226 41 R C 2.402 178.725 176.300 0.037 0.000 1.100 41 R CA 1.044 57.160 56.100 0.027 0.000 0.980 41 R CB -0.357 29.958 30.300 0.025 0.000 0.875 41 R HN 0.289 nan 8.270 nan 0.000 0.445 42 M N -0.074 119.546 119.600 0.034 0.000 2.175 42 M HA -0.076 4.395 4.480 -0.014 0.000 0.264 42 M C 1.621 177.949 176.300 0.045 0.000 1.063 42 M CA 1.503 56.828 55.300 0.042 0.000 1.119 42 M CB 0.009 32.629 32.600 0.034 0.000 1.377 42 M HN 0.049 nan 8.290 nan 0.000 0.415 43 V N 0.289 120.222 119.914 0.032 0.000 2.295 43 V HA -0.279 3.832 4.120 -0.014 0.000 0.246 43 V C 2.407 178.517 176.094 0.026 0.000 1.049 43 V CA 2.311 64.626 62.300 0.025 0.000 1.024 43 V CB -1.013 30.819 31.823 0.015 0.000 0.648 43 V HN 0.603 nan 8.190 nan 0.000 0.447 44 E N -0.086 120.130 120.200 0.027 0.000 2.058 44 E HA -0.283 4.059 4.350 -0.014 0.000 0.194 44 E C 2.304 178.926 176.600 0.036 0.000 0.997 44 E CA 1.733 58.144 56.400 0.019 0.000 0.801 44 E CB -0.057 29.656 29.700 0.021 0.000 0.746 44 E HN 0.720 nan 8.360 nan 0.000 0.450 45 Q N -0.368 119.488 119.800 0.094 0.000 2.079 45 Q HA -0.146 4.186 4.340 -0.014 0.000 0.200 45 Q C 2.503 178.627 176.000 0.207 0.000 0.974 45 Q CA 1.524 57.456 55.803 0.215 0.000 0.840 45 Q CB -0.159 28.707 28.738 0.214 0.000 0.898 45 Q HN 0.388 nan 8.270 nan 0.000 0.430 46 C N 0.561 119.932 119.300 0.119 0.000 2.419 46 C HA -0.064 4.387 4.460 -0.014 0.000 0.281 46 C C 2.448 177.468 174.990 0.050 0.000 1.336 46 C CA 0.519 59.593 59.018 0.093 0.000 1.770 46 C CB -0.831 26.943 27.740 0.057 0.000 1.929 46 C HN 0.453 nan 8.230 nan 0.000 0.509 47 L N 0.212 121.444 121.223 0.015 0.000 2.270 47 L HA -0.057 4.275 4.340 -0.014 0.000 0.210 47 L C 2.604 179.426 176.870 -0.079 0.000 1.104 47 L CA 1.266 56.091 54.840 -0.024 0.000 0.804 47 L CB -0.533 41.511 42.059 -0.026 0.000 0.937 47 L HN 0.446 nan 8.230 nan 0.000 0.450 48 E N 0.317 120.428 120.200 -0.148 0.000 2.042 48 E HA -0.121 4.221 4.350 -0.014 0.000 0.189 48 E C 1.939 178.258 176.600 -0.469 0.000 0.974 48 E CA 0.982 57.153 56.400 -0.381 0.000 0.806 48 E CB 0.019 29.332 29.700 -0.645 0.000 0.769 48 E HN 0.395 nan 8.360 nan 0.000 0.451 49 F N 1.262 121.218 119.950 0.010 0.000 2.698 49 F HA 0.116 4.635 4.527 -0.014 0.000 0.295 49 F C 0.679 176.489 175.800 0.018 0.000 1.124 49 F CA 0.508 58.519 58.000 0.018 0.000 1.426 49 F CB 0.258 39.270 39.000 0.022 0.000 1.120 49 F HN -0.088 nan 8.300 nan 0.000 0.583 50 S N 0.268 116.050 115.700 0.136 0.000 3.436 50 S HA -0.152 4.310 4.470 -0.014 0.000 0.393 50 S C -2.109 172.544 174.600 0.088 0.000 0.914 50 S CA -0.401 57.846 58.200 0.079 0.000 1.317 50 S CB -2.415 60.804 63.200 0.033 0.000 0.920 50 S HN 0.252 nan 8.310 nan 0.000 0.564 51 P HA 0.188 nan 4.420 nan 0.000 0.275 51 P C 0.794 178.119 177.300 0.041 0.000 1.270 51 P CA -0.449 62.709 63.100 0.097 0.000 0.791 51 P CB 0.606 32.373 31.700 0.112 0.000 1.089 52 R N -1.457 119.076 120.500 0.054 0.000 2.173 52 R HA 0.099 4.430 4.340 -0.014 0.000 0.208 52 R C 0.166 176.194 176.300 -0.453 0.000 1.035 52 R CA 1.000 57.011 56.100 -0.147 0.000 1.004 52 R CB -0.037 30.242 30.300 -0.035 0.000 0.917 52 R HN 0.525 nan 8.270 nan 0.000 0.462 53 Y N -1.079 119.235 120.300 0.023 0.000 2.605 53 Y HA 0.633 5.175 4.550 -0.014 0.000 0.343 53 Y C -0.522 175.389 175.900 0.019 0.000 1.036 53 Y CA -1.442 56.668 58.100 0.017 0.000 1.065 53 Y CB 1.966 40.433 38.460 0.012 0.000 1.288 53 Y HN -0.161 nan 8.280 nan 0.000 0.481 54 A N 1.058 123.982 122.820 0.173 0.000 2.459 54 A HA 0.808 5.119 4.320 -0.014 0.000 0.296 54 A C -2.015 175.626 177.584 0.095 0.000 1.039 54 A CA -0.633 51.466 52.037 0.103 0.000 0.698 54 A CB 1.087 20.126 19.000 0.065 0.000 1.261 54 A HN 0.470 nan 8.150 nan 0.000 0.405 55 V N 3.531 123.486 119.914 0.068 0.000 2.735 55 V HA 0.712 4.824 4.120 -0.014 0.000 0.310 55 V C -0.414 175.700 176.094 0.033 0.000 1.061 55 V CA -0.639 61.691 62.300 0.050 0.000 0.913 55 V CB 1.892 33.737 31.823 0.036 0.000 1.005 55 V HN 0.945 nan 8.190 nan 0.000 0.428 56 M N 1.218 120.834 119.600 0.027 0.000 2.761 56 M HA 0.507 4.978 4.480 -0.014 0.000 0.305 56 M C 0.565 176.874 176.300 0.015 0.000 1.235 56 M CA -0.748 54.564 55.300 0.020 0.000 0.850 56 M CB 1.419 34.031 32.600 0.020 0.000 1.744 56 M HN 0.541 nan 8.290 nan 0.000 0.480 57 D N 1.224 121.631 120.400 0.011 0.000 2.088 57 D HA -0.114 4.518 4.640 -0.014 0.000 0.191 57 D C -0.052 176.253 176.300 0.008 0.000 0.992 57 D CA 1.878 55.883 54.000 0.008 0.000 0.831 57 D CB 0.083 40.887 40.800 0.007 0.000 0.973 57 D HN 0.688 nan 8.370 nan 0.000 0.447 58 D N -1.400 119.005 120.400 0.009 0.000 2.506 58 D HA 0.246 4.877 4.640 -0.014 0.000 0.254 58 D C 0.658 176.964 176.300 0.010 0.000 1.089 58 D CA -0.601 53.404 54.000 0.008 0.000 1.050 58 D CB 0.612 41.416 40.800 0.007 0.000 1.221 58 D HN -0.227 nan 8.370 nan 0.000 0.589 59 E N -0.444 119.762 120.200 0.009 0.000 2.299 59 E HA 0.061 4.402 4.350 -0.014 0.000 0.193 59 E C 1.734 178.340 176.600 0.009 0.000 0.998 59 E CA 1.011 57.417 56.400 0.010 0.000 0.851 59 E CB -0.403 29.302 29.700 0.009 0.000 0.795 59 E HN 0.492 nan 8.360 nan 0.000 0.492 60 A N -0.082 122.743 122.820 0.008 0.000 1.858 60 A HA -0.141 4.171 4.320 -0.014 0.000 0.216 60 A C 2.368 179.957 177.584 0.008 0.000 1.190 60 A CA 1.856 53.898 52.037 0.007 0.000 0.617 60 A CB -0.706 18.298 19.000 0.006 0.000 0.827 60 A HN 0.278 nan 8.150 nan 0.000 0.443 61 S N -0.078 115.628 115.700 0.009 0.000 2.423 61 S HA 0.089 4.550 4.470 -0.014 0.000 0.231 61 S C 2.158 176.766 174.600 0.013 0.000 1.014 61 S CA 0.931 59.137 58.200 0.011 0.000 0.965 61 S CB -0.309 62.898 63.200 0.011 0.000 0.785 61 S HN 0.761 nan 8.310 nan 0.000 0.495 62 A N 2.045 124.873 122.820 0.014 0.000 1.872 62 A HA -0.027 4.284 4.320 -0.014 0.000 0.214 62 A C 2.015 179.607 177.584 0.014 0.000 1.187 62 A CA 1.503 53.550 52.037 0.017 0.000 0.614 62 A CB -0.497 18.514 19.000 0.019 0.000 0.826 62 A HN 0.430 nan 8.150 nan 0.000 0.442 63 K N -0.354 120.053 120.400 0.012 0.000 2.103 63 K HA -0.065 4.247 4.320 -0.014 0.000 0.207 63 K C 1.905 178.510 176.600 0.008 0.000 1.048 63 K CA 1.365 57.658 56.287 0.009 0.000 0.930 63 K CB -0.252 32.253 32.500 0.008 0.000 0.716 63 K HN 0.481 nan 8.250 nan 0.000 0.444 64 L N 0.905 122.133 121.223 0.008 0.000 2.109 64 L HA -0.124 4.208 4.340 -0.014 0.000 0.207 64 L C 2.214 179.089 176.870 0.008 0.000 1.086 64 L CA 0.676 55.520 54.840 0.008 0.000 0.760 64 L CB -0.151 41.913 42.059 0.008 0.000 0.910 64 L HN 0.278 nan 8.230 nan 0.000 0.437 65 L N 0.061 121.290 121.223 0.011 0.000 2.109 65 L HA -0.177 4.154 4.340 -0.014 0.000 0.207 65 L C 2.393 179.268 176.870 0.009 0.000 1.086 65 L CA 1.700 56.547 54.840 0.012 0.000 0.760 65 L CB -0.515 41.554 42.059 0.017 0.000 0.910 65 L HN 0.098 nan 8.230 nan 0.000 0.437 66 K N -1.069 119.336 120.400 0.009 0.000 2.063 66 K HA -0.143 4.168 4.320 -0.014 0.000 0.208 66 K C 1.908 178.509 176.600 0.002 0.000 1.048 66 K CA 1.945 58.235 56.287 0.005 0.000 0.928 66 K CB -0.516 31.987 32.500 0.005 0.000 0.713 66 K HN 0.372 nan 8.250 nan 0.000 0.442 67 T N 1.561 116.117 114.554 0.003 0.000 2.643 67 T HA -0.127 4.215 4.350 -0.014 0.000 0.264 67 T C 1.901 176.602 174.700 0.001 0.000 1.045 67 T CA 1.452 63.553 62.100 0.002 0.000 1.155 67 T CB -0.125 68.745 68.868 0.003 0.000 0.863 67 T HN 0.177 nan 8.240 nan 0.000 0.420 68 M N 0.363 119.965 119.600 0.003 0.000 2.229 68 M HA 0.029 4.500 4.480 -0.014 0.000 0.264 68 M C 2.234 178.534 176.300 0.001 0.000 1.063 68 M CA 1.334 56.636 55.300 0.003 0.000 1.114 68 M CB -0.551 32.052 32.600 0.005 0.000 1.387 68 M HN 0.197 nan 8.290 nan 0.000 0.420 69 L N -0.480 120.744 121.223 0.002 0.000 2.109 69 L HA -0.190 4.142 4.340 -0.014 0.000 0.207 69 L C 2.595 179.462 176.870 -0.004 0.000 1.086 69 L CA 0.927 55.767 54.840 -0.001 0.000 0.760 69 L CB -0.485 41.574 42.059 0.000 0.000 0.910 69 L HN 0.247 nan 8.230 nan 0.000 0.437 70 Q N 0.262 120.060 119.800 -0.004 0.000 2.077 70 Q HA -0.275 4.057 4.340 -0.014 0.000 0.206 70 Q C 2.162 178.159 176.000 -0.006 0.000 0.989 70 Q CA 1.955 57.755 55.803 -0.006 0.000 0.853 70 Q CB -0.136 28.600 28.738 -0.004 0.000 0.907 70 Q HN 0.448 nan 8.270 nan 0.000 0.418 71 Q N -0.666 119.132 119.800 -0.004 0.000 2.014 71 Q HA -0.208 4.123 4.340 -0.014 0.000 0.207 71 Q C 1.909 177.906 176.000 -0.006 0.000 0.993 71 Q CA 1.572 57.372 55.803 -0.004 0.000 0.850 71 Q CB -0.218 28.519 28.738 -0.003 0.000 0.916 71 Q HN 0.419 nan 8.270 nan 0.000 0.417 72 Q N -0.396 119.400 119.800 -0.006 0.000 2.541 72 Q HA 0.012 4.343 4.340 -0.014 0.000 0.215 72 Q C 0.597 176.591 176.000 -0.010 0.000 0.977 72 Q CA 0.964 56.762 55.803 -0.009 0.000 0.934 72 Q CB -0.149 28.583 28.738 -0.009 0.000 0.988 72 Q HN 0.559 nan 8.270 nan 0.000 0.521 73 G N 1.656 110.450 108.800 -0.010 0.000 2.370 73 G HA2 -0.233 3.719 3.960 -0.014 0.000 0.295 73 G HA3 -0.233 3.719 3.960 -0.014 0.000 0.295 73 G C -0.360 174.532 174.900 -0.014 0.000 1.045 73 G CA 0.564 45.658 45.100 -0.011 0.000 1.199 73 G HN 0.253 nan 8.290 nan 0.000 0.513 74 S N -0.740 114.951 115.700 -0.014 0.000 2.449 74 S HA 0.590 5.051 4.470 -0.014 0.000 0.310 74 S C 1.333 175.919 174.600 -0.024 0.000 1.096 74 S CA -0.439 57.751 58.200 -0.016 0.000 1.095 74 S CB 1.247 64.440 63.200 -0.011 0.000 1.007 74 S HN 0.639 nan 8.310 nan 0.000 0.474 75 R N 3.102 123.585 120.500 -0.029 0.000 2.237 75 R HA 0.043 4.375 4.340 -0.014 0.000 0.219 75 R C 0.437 176.696 176.300 -0.068 0.000 1.080 75 R CA 0.834 56.907 56.100 -0.045 0.000 0.995 75 R CB -0.744 29.530 30.300 -0.043 0.000 0.875 75 R HN 0.629 nan 8.270 nan 0.000 0.462 76 T N 1.702 116.222 114.554 -0.057 0.000 2.866 76 T HA -0.095 4.246 4.350 -0.014 0.000 0.293 76 T C -0.060 174.585 174.700 -0.090 0.000 1.005 76 T CA 0.273 62.328 62.100 -0.075 0.000 1.162 76 T CB 0.468 69.322 68.868 -0.023 0.000 0.968 76 T HN 0.281 nan 8.240 nan 0.000 0.530 77 E N 3.341 123.439 120.200 -0.169 0.000 2.194 77 E HA 0.331 4.672 4.350 -0.014 0.000 0.284 77 E C -0.768 175.816 176.600 -0.027 0.000 1.035 77 E CA -0.693 55.630 56.400 -0.130 0.000 0.836 77 E CB 0.607 30.163 29.700 -0.240 0.000 1.070 77 E HN 0.327 nan 8.360 nan 0.000 0.401 78 V N 6.186 126.105 119.914 0.009 0.000 2.509 78 V HA 0.374 4.485 4.120 -0.014 0.000 0.284 78 V C 0.232 176.363 176.094 0.061 0.000 1.047 78 V CA -0.321 62.004 62.300 0.042 0.000 0.952 78 V CB 0.963 32.801 31.823 0.026 0.000 0.988 78 V HN 0.666 nan 8.190 nan 0.000 0.469 79 L N 3.175 124.444 121.223 0.077 0.000 2.251 79 L HA 0.927 5.258 4.340 -0.014 0.000 0.244 79 L C -0.132 176.765 176.870 0.046 0.000 1.095 79 L CA -0.424 54.457 54.840 0.068 0.000 0.910 79 L CB 2.363 44.478 42.059 0.093 0.000 1.516 79 L HN 0.806 nan 8.230 nan 0.000 0.429 80 S N -1.299 114.420 115.700 0.033 0.000 2.636 80 S HA 0.856 5.317 4.470 -0.014 0.000 0.268 80 S C -0.577 174.031 174.600 0.013 0.000 1.159 80 S CA -0.176 58.038 58.200 0.022 0.000 0.815 80 S CB 1.303 64.514 63.200 0.019 0.000 1.130 80 S HN 1.894 nan 8.310 nan 0.000 0.471 81 G N 0.590 109.395 108.800 0.008 0.000 2.690 81 G HA2 -0.084 3.867 3.960 -0.014 0.000 0.686 81 G HA3 -0.084 3.867 3.960 -0.014 0.000 0.686 81 G C 0.156 175.055 174.900 -0.001 0.000 1.277 81 G CA 0.312 45.414 45.100 0.003 0.000 0.799 81 G HN 1.141 nan 8.290 nan 0.000 0.613 82 Q N -0.314 119.484 119.800 -0.004 0.000 2.170 82 Q HA -0.170 4.162 4.340 -0.014 0.000 0.203 82 Q C 2.467 178.458 176.000 -0.015 0.000 0.976 82 Q CA 2.291 58.090 55.803 -0.008 0.000 0.858 82 Q CB -0.090 28.644 28.738 -0.006 0.000 0.907 82 Q HN 0.636 nan 8.270 nan 0.000 0.433 83 Q N 0.034 119.825 119.800 -0.015 0.000 2.119 83 Q HA -0.093 4.238 4.340 -0.014 0.000 0.201 83 Q C 1.745 177.728 176.000 -0.029 0.000 0.972 83 Q CA 1.770 57.560 55.803 -0.023 0.000 0.847 83 Q CB -0.403 28.324 28.738 -0.019 0.000 0.903 83 Q HN 0.470 nan 8.270 nan 0.000 0.433 84 A N 0.122 122.930 122.820 -0.021 0.000 1.933 84 A HA -0.031 4.280 4.320 -0.014 0.000 0.218 84 A C 2.258 179.817 177.584 -0.041 0.000 1.175 84 A CA 1.703 53.724 52.037 -0.026 0.000 0.628 84 A CB -1.042 17.957 19.000 -0.001 0.000 0.814 84 A HN 0.507 nan 8.150 nan 0.000 0.444 85 A N -1.048 121.755 122.820 -0.029 0.000 1.930 85 A HA -0.145 4.167 4.320 -0.014 0.000 0.217 85 A C 2.252 179.808 177.584 -0.046 0.000 1.175 85 A CA 1.622 53.640 52.037 -0.031 0.000 0.627 85 A CB -1.177 17.812 19.000 -0.018 0.000 0.815 85 A HN 0.597 nan 8.150 nan 0.000 0.443 86 C N -0.503 118.769 119.300 -0.047 0.000 2.435 86 C HA -0.047 4.405 4.460 -0.014 0.000 0.279 86 C C 2.190 177.138 174.990 -0.071 0.000 1.321 86 C CA 1.017 60.001 59.018 -0.056 0.000 1.752 86 C CB -1.176 26.534 27.740 -0.051 0.000 1.959 86 C HN 0.601 nan 8.230 nan 0.000 0.500 87 D N 0.430 120.782 120.400 -0.080 0.000 2.183 87 D HA -0.045 4.586 4.640 -0.014 0.000 0.203 87 D C 2.175 178.389 176.300 -0.142 0.000 0.969 87 D CA 0.932 54.868 54.000 -0.107 0.000 0.842 87 D CB -0.204 40.526 40.800 -0.116 0.000 0.957 87 D HN 0.295 nan 8.370 nan 0.000 0.484 88 M N 0.036 119.556 119.600 -0.134 0.000 2.288 88 M HA 0.107 4.579 4.480 -0.014 0.000 0.266 88 M C 2.078 178.322 176.300 -0.094 0.000 1.072 88 M CA 0.549 55.764 55.300 -0.141 0.000 1.132 88 M CB -0.793 31.748 32.600 -0.098 0.000 1.386 88 M HN -0.016 nan 8.290 nan 0.000 0.432 89 A N -0.258 122.516 122.820 -0.076 0.000 2.016 89 A HA 0.247 4.559 4.320 -0.014 0.000 0.217 89 A C 2.108 179.654 177.584 -0.063 0.000 1.162 89 A CA 1.469 53.469 52.037 -0.062 0.000 0.662 89 A CB -0.426 18.538 19.000 -0.059 0.000 0.812 89 A HN 0.436 nan 8.150 nan 0.000 0.450 90 A N -1.186 121.591 122.820 -0.073 0.000 2.348 90 A HA 0.511 4.823 4.320 -0.014 0.000 0.224 90 A C 0.483 178.027 177.584 -0.065 0.000 1.227 90 A CA -0.430 51.568 52.037 -0.066 0.000 0.885 90 A CB -0.310 18.649 19.000 -0.067 0.000 0.933 90 A HN 0.323 nan 8.150 nan 0.000 0.506 91 L N 0.708 121.881 121.223 -0.083 0.000 2.640 91 L HA -0.116 4.216 4.340 -0.014 0.000 0.300 91 L C 1.722 178.566 176.870 -0.043 0.000 1.259 91 L CA 0.715 55.503 54.840 -0.086 0.000 0.879 91 L CB 0.003 42.002 42.059 -0.099 0.000 1.125 91 L HN 0.506 nan 8.230 nan 0.000 0.507 92 E N 1.870 122.052 120.200 -0.031 0.000 2.000 92 E HA -0.212 4.129 4.350 -0.014 0.000 0.199 92 E C 0.827 177.430 176.600 0.006 0.000 1.011 92 E CA 1.900 58.294 56.400 -0.010 0.000 0.836 92 E CB 0.016 29.715 29.700 -0.002 0.000 0.778 92 E HN 0.871 nan 8.360 nan 0.000 0.462 93 D N 0.356 120.766 120.400 0.017 0.000 2.332 93 D HA -0.025 4.607 4.640 -0.014 0.000 0.244 93 D C 0.336 176.658 176.300 0.037 0.000 1.136 93 D CA 0.008 54.026 54.000 0.031 0.000 0.884 93 D CB -0.127 40.697 40.800 0.040 0.000 0.906 93 D HN -0.121 nan 8.370 nan 0.000 0.520 94 V N 1.453 121.382 119.914 0.025 0.000 2.465 94 V HA 0.036 4.147 4.120 -0.014 0.000 0.279 94 V C 0.876 176.990 176.094 0.033 0.000 1.045 94 V CA -0.361 61.956 62.300 0.029 0.000 0.938 94 V CB 1.899 33.727 31.823 0.007 0.000 0.986 94 V HN -0.020 nan 8.190 nan 0.000 0.467 95 D N 2.109 122.539 120.400 0.051 0.000 2.320 95 D HA 0.077 4.708 4.640 -0.014 0.000 0.228 95 D C 0.533 176.865 176.300 0.053 0.000 0.978 95 D CA 0.784 54.821 54.000 0.062 0.000 0.905 95 D CB 0.440 41.295 40.800 0.091 0.000 1.051 95 D HN 0.647 nan 8.370 nan 0.000 0.471 96 Q N 0.340 120.170 119.800 0.049 0.000 2.297 96 Q HA 0.642 4.974 4.340 -0.014 0.000 0.268 96 Q C -0.945 175.047 176.000 -0.012 0.000 1.045 96 Q CA -0.741 55.074 55.803 0.019 0.000 0.861 96 Q CB 3.194 31.940 28.738 0.014 0.000 1.344 96 Q HN -0.183 nan 8.270 nan 0.000 0.452 97 V N 2.074 121.969 119.914 -0.032 0.000 2.488 97 V HA 0.193 4.305 4.120 -0.014 0.000 0.293 97 V C -1.000 175.061 176.094 -0.055 0.000 1.027 97 V CA -0.648 61.627 62.300 -0.042 0.000 0.862 97 V CB 1.629 33.430 31.823 -0.037 0.000 1.008 97 V HN 0.769 nan 8.190 nan 0.000 0.428 98 M N 5.560 125.120 119.600 -0.068 0.000 2.341 98 M HA 0.483 4.955 4.480 -0.014 0.000 0.336 98 M C 0.567 176.837 176.300 -0.050 0.000 1.489 98 M CA -0.135 55.121 55.300 -0.072 0.000 1.278 98 M CB 0.467 33.011 32.600 -0.093 0.000 1.657 98 M HN 0.718 nan 8.290 nan 0.000 0.455 99 A N 4.944 127.741 122.820 -0.038 0.000 3.037 99 A HA 0.571 4.882 4.320 -0.014 0.000 0.272 99 A C 1.032 178.607 177.584 -0.016 0.000 1.723 99 A CA 0.234 52.261 52.037 -0.017 0.000 1.413 99 A CB -1.051 17.951 19.000 0.004 0.000 1.112 99 A HN 1.016 nan 8.150 nan 0.000 0.606 100 A N 1.698 124.504 122.820 -0.024 0.000 2.308 100 A HA 0.378 4.689 4.320 -0.014 0.000 0.217 100 A C 0.643 178.219 177.584 -0.014 0.000 1.216 100 A CA -0.086 51.938 52.037 -0.023 0.000 0.864 100 A CB -0.160 18.820 19.000 -0.034 0.000 0.902 100 A HN 0.647 nan 8.150 nan 0.000 0.499 101 I N 1.962 122.527 120.570 -0.008 0.000 2.471 101 I HA 0.190 4.352 4.170 -0.014 0.000 0.286 101 I C 0.145 176.262 176.117 0.000 0.000 1.079 101 I CA -0.356 60.943 61.300 -0.003 0.000 1.398 101 I CB 1.226 39.226 38.000 0.001 0.000 1.403 101 I HN 0.160 nan 8.210 nan 0.000 0.530 102 V N 3.380 123.293 119.914 -0.002 0.000 2.975 102 V HA 1.044 5.155 4.120 -0.014 0.000 0.318 102 V C 0.492 176.585 176.094 -0.003 0.000 1.077 102 V CA -0.020 62.278 62.300 -0.003 0.000 1.000 102 V CB 0.941 32.762 31.823 -0.004 0.000 1.066 102 V HN 1.075 nan 8.190 nan 0.000 0.452 103 G N 1.522 110.318 108.800 -0.007 0.000 2.587 103 G HA2 0.223 4.174 3.960 -0.014 0.000 0.212 103 G HA3 0.223 4.174 3.960 -0.014 0.000 0.212 103 G C 0.660 175.554 174.900 -0.010 0.000 1.327 103 G CA 0.024 45.120 45.100 -0.007 0.000 0.898 103 G HN 1.978 nan 8.290 nan 0.000 0.551 104 A N -0.674 122.141 122.820 -0.007 0.000 2.066 104 A HA 0.458 4.770 4.320 -0.014 0.000 0.218 104 A C 2.871 180.459 177.584 0.007 0.000 1.157 104 A CA 2.754 54.789 52.037 -0.005 0.000 0.670 104 A CB -0.837 18.161 19.000 -0.005 0.000 0.804 104 A HN 2.415 nan 8.150 nan 0.000 0.453 105 A N -0.376 122.448 122.820 0.006 0.000 1.978 105 A HA 0.066 4.377 4.320 -0.014 0.000 0.220 105 A C 2.177 179.770 177.584 0.015 0.000 1.170 105 A CA 1.780 53.822 52.037 0.008 0.000 0.636 105 A CB -0.989 18.014 19.000 0.005 0.000 0.810 105 A HN 0.746 nan 8.150 nan 0.000 0.448 106 G N -1.044 107.768 108.800 0.020 0.000 2.880 106 G HA2 0.200 4.152 3.960 -0.014 0.000 0.209 106 G HA3 0.200 4.152 3.960 -0.014 0.000 0.209 106 G C 1.326 176.275 174.900 0.081 0.000 1.157 106 G CA 0.367 45.488 45.100 0.035 0.000 0.779 106 G HN 0.418 nan 8.290 nan 0.000 0.539 107 L N -0.140 121.141 121.223 0.097 0.000 2.017 107 L HA -0.012 4.320 4.340 -0.014 0.000 0.208 107 L C 2.758 179.743 176.870 0.192 0.000 1.073 107 L CA 0.899 55.873 54.840 0.224 0.000 0.745 107 L CB -0.365 41.786 42.059 0.154 0.000 0.894 107 L HN 0.186 nan 8.230 nan 0.000 0.432 108 L N -0.863 120.402 121.223 0.070 0.000 2.131 108 L HA -0.076 4.256 4.340 -0.014 0.000 0.206 108 L C -0.217 176.634 176.870 -0.033 0.000 1.087 108 L CA 0.886 55.725 54.840 -0.000 0.000 0.767 108 L CB -1.608 40.446 42.059 -0.009 0.000 0.917 108 L HN 0.198 nan 8.230 nan 0.000 0.441 109 P HA -0.093 nan 4.420 nan 0.000 0.217 109 P C 1.597 178.874 177.300 -0.039 0.000 1.151 109 P CA 1.304 64.388 63.100 -0.027 0.000 0.828 109 P CB 0.016 31.709 31.700 -0.012 0.000 0.788 110 T N 0.126 114.677 114.554 -0.006 0.000 2.737 110 T HA -0.122 4.219 4.350 -0.014 0.000 0.265 110 T C 1.661 176.267 174.700 -0.157 0.000 1.038 110 T CA 0.930 63.025 62.100 -0.007 0.000 1.144 110 T CB -1.001 67.965 68.868 0.164 0.000 0.866 110 T HN -0.017 nan 8.240 nan 0.000 0.434 111 L N 1.494 122.545 121.223 -0.286 0.000 2.127 111 L HA 0.032 4.364 4.340 -0.014 0.000 0.211 111 L C 2.450 179.146 176.870 -0.291 0.000 1.089 111 L CA 1.737 56.268 54.840 -0.514 0.000 0.757 111 L CB -0.923 40.833 42.059 -0.506 0.000 0.899 111 L HN 0.235 nan 8.230 nan 0.000 0.434 112 A N -1.168 121.545 122.820 -0.178 0.000 2.016 112 A HA 0.151 4.462 4.320 -0.014 0.000 0.217 112 A C 2.379 179.896 177.584 -0.112 0.000 1.162 112 A CA 1.150 53.110 52.037 -0.128 0.000 0.662 112 A CB -0.756 18.188 19.000 -0.094 0.000 0.812 112 A HN 0.517 nan 8.150 nan 0.000 0.450 113 A N 0.112 122.867 122.820 -0.109 0.000 1.897 113 A HA 0.051 4.363 4.320 -0.014 0.000 0.215 113 A C 2.059 179.588 177.584 -0.092 0.000 1.181 113 A CA 1.178 53.165 52.037 -0.083 0.000 0.620 113 A CB -0.475 18.485 19.000 -0.067 0.000 0.821 113 A HN 0.449 nan 8.150 nan 0.000 0.443 114 I N -0.568 119.920 120.570 -0.137 0.000 2.072 114 I HA -0.275 3.886 4.170 -0.014 0.000 0.235 114 I C 2.576 178.617 176.117 -0.127 0.000 1.058 114 I CA 1.285 62.498 61.300 -0.147 0.000 1.320 114 I CB -0.392 37.457 38.000 -0.251 0.000 1.047 114 I HN 0.253 nan 8.210 nan 0.000 0.397 115 R N 0.922 121.329 120.500 -0.154 0.000 2.185 115 R HA -0.177 4.154 4.340 -0.014 0.000 0.247 115 R C 1.800 178.050 176.300 -0.083 0.000 1.159 115 R CA 1.518 57.545 56.100 -0.121 0.000 0.988 115 R CB -0.764 29.460 30.300 -0.127 0.000 0.871 115 R HN 0.427 nan 8.270 nan 0.000 0.458 116 A N 0.209 122.985 122.820 -0.074 0.000 2.337 116 A HA 0.299 4.610 4.320 -0.014 0.000 0.227 116 A C 1.179 178.744 177.584 -0.033 0.000 1.259 116 A CA 0.512 52.519 52.037 -0.050 0.000 0.870 116 A CB -0.084 18.886 19.000 -0.050 0.000 0.927 116 A HN 0.381 nan 8.150 nan 0.000 0.497 117 G N 0.309 109.088 108.800 -0.034 0.000 2.341 117 G HA2 -0.266 3.686 3.960 -0.014 0.000 0.292 117 G HA3 -0.266 3.686 3.960 -0.014 0.000 0.292 117 G C 0.204 175.109 174.900 0.009 0.000 1.021 117 G CA 0.646 45.741 45.100 -0.008 0.000 0.905 117 G HN 0.429 nan 8.290 nan 0.000 0.508 118 K N -0.346 120.051 120.400 -0.004 0.000 2.127 118 K HA 0.481 4.793 4.320 -0.014 0.000 0.240 118 K C 0.615 177.227 176.600 0.020 0.000 1.024 118 K CA -0.292 55.999 56.287 0.008 0.000 0.918 118 K CB 0.424 32.917 32.500 -0.010 0.000 1.108 118 K HN 0.087 nan 8.250 nan 0.000 0.485 119 T N 1.858 116.431 114.554 0.032 0.000 2.729 119 T HA 0.314 4.656 4.350 -0.014 0.000 0.296 119 T C 0.093 174.785 174.700 -0.013 0.000 0.928 119 T CA -0.421 61.698 62.100 0.032 0.000 1.045 119 T CB -0.048 68.863 68.868 0.072 0.000 0.902 119 T HN 0.159 nan 8.240 nan 0.000 0.500 120 I N 4.389 124.935 120.570 -0.039 0.000 2.315 120 I HA 0.252 4.414 4.170 -0.014 0.000 0.291 120 I C 0.129 176.190 176.117 -0.093 0.000 1.006 120 I CA -0.285 60.982 61.300 -0.056 0.000 1.265 120 I CB 1.023 38.998 38.000 -0.042 0.000 1.387 120 I HN 0.466 nan 8.210 nan 0.000 0.475 121 L N 7.086 128.255 121.223 -0.089 0.000 2.352 121 L HA 0.302 4.633 4.340 -0.014 0.000 0.272 121 L C -0.230 176.591 176.870 -0.081 0.000 1.109 121 L CA -0.766 54.007 54.840 -0.112 0.000 0.952 121 L CB 0.151 42.145 42.059 -0.110 0.000 1.314 121 L HN 0.408 nan 8.230 nan 0.000 0.427 122 L N 3.725 124.900 121.223 -0.080 0.000 2.565 122 L HA 0.180 4.511 4.340 -0.014 0.000 0.275 122 L C 0.770 177.622 176.870 -0.030 0.000 1.137 122 L CA 0.584 55.399 54.840 -0.041 0.000 0.915 122 L CB 0.615 42.649 42.059 -0.041 0.000 1.232 122 L HN 0.626 nan 8.230 nan 0.000 0.473 123 A N 6.165 128.972 122.820 -0.021 0.000 2.985 123 A HA 0.419 4.731 4.320 -0.014 0.000 0.303 123 A C -0.381 177.198 177.584 -0.009 0.000 1.048 123 A CA -0.519 51.507 52.037 -0.018 0.000 1.016 123 A CB -0.627 18.353 19.000 -0.033 0.000 1.118 123 A HN 0.764 nan 8.150 nan 0.000 0.529 124 N N -1.211 117.489 118.700 0.000 0.000 2.555 124 N HA 0.183 4.914 4.740 -0.014 0.000 0.265 124 N C -0.432 175.075 175.510 -0.005 0.000 1.135 124 N CA -0.600 52.448 53.050 -0.003 0.000 0.925 124 N CB 1.055 39.539 38.487 -0.005 0.000 1.662 124 N HN -0.011 nan 8.380 nan 0.000 0.489 125 K N 0.674 121.073 120.400 -0.003 0.000 2.116 125 K HA -0.041 4.270 4.320 -0.014 0.000 0.203 125 K C 0.840 177.410 176.600 -0.049 0.000 1.052 125 K CA 1.137 57.426 56.287 0.003 0.000 0.952 125 K CB 0.092 32.606 32.500 0.024 0.000 0.729 125 K HN 0.472 nan 8.250 nan 0.000 0.446 126 E N 0.929 121.089 120.200 -0.067 0.000 2.147 126 E HA -0.188 4.154 4.350 -0.014 0.000 0.199 126 E C 1.914 178.355 176.600 -0.266 0.000 1.005 126 E CA 1.358 57.686 56.400 -0.119 0.000 0.810 126 E CB -0.282 29.367 29.700 -0.085 0.000 0.736 126 E HN 0.096 nan 8.360 nan 0.000 0.460 127 S N -0.030 115.482 115.700 -0.314 0.000 2.389 127 S HA -0.188 4.273 4.470 -0.014 0.000 0.229 127 S C 1.797 175.866 174.600 -0.885 0.000 1.048 127 S CA 1.453 59.220 58.200 -0.722 0.000 1.117 127 S CB -0.322 62.696 63.200 -0.304 0.000 1.020 127 S HN 0.226 nan 8.310 nan 0.000 0.430 128 L N 0.585 121.555 121.223 -0.422 0.000 2.477 128 L HA 0.138 4.469 4.340 -0.014 0.000 0.220 128 L C 1.934 178.725 176.870 -0.132 0.000 1.106 128 L CA 0.152 54.812 54.840 -0.299 0.000 0.851 128 L CB -0.162 41.845 42.059 -0.086 0.000 0.994 128 L HN 0.162 nan 8.230 nan 0.000 0.462 129 V N -0.109 119.752 119.914 -0.089 0.000 2.591 129 V HA -0.162 3.949 4.120 -0.014 0.000 0.249 129 V C 2.513 178.581 176.094 -0.043 0.000 1.053 129 V CA 2.221 64.534 62.300 0.022 0.000 1.068 129 V CB -0.182 31.660 31.823 0.032 0.000 0.689 129 V HN 0.650 nan 8.190 nan 0.000 0.462 130 T N -4.026 110.428 114.554 -0.166 0.000 3.045 130 T HA -0.027 4.315 4.350 -0.014 0.000 0.239 130 T C 1.144 175.693 174.700 -0.252 0.000 1.008 130 T CA 0.752 62.751 62.100 -0.167 0.000 1.143 130 T CB -0.325 68.453 68.868 -0.150 0.000 0.894 130 T HN 0.389 nan 8.240 nan 0.000 0.451 131 C N 2.717 121.762 119.300 -0.426 0.000 2.429 131 C HA 0.707 5.158 4.460 -0.014 0.000 0.310 131 C C 2.326 176.958 174.990 -0.597 0.000 1.446 131 C CA -1.089 57.667 59.018 -0.436 0.000 1.747 131 C CB -1.280 26.251 27.740 -0.349 0.000 2.865 131 C HN 0.740 nan 8.230 nan 0.000 0.554 132 G N 1.549 109.863 108.800 -0.810 0.000 2.459 132 G HA2 -0.253 3.699 3.960 -0.014 0.000 0.217 132 G HA3 -0.253 3.699 3.960 -0.014 0.000 0.217 132 G C 1.716 175.718 174.900 -1.497 0.000 1.183 132 G CA 0.955 45.193 45.100 -1.437 0.000 0.776 132 G HN 0.586 nan 8.290 nan 0.000 0.552 133 R N 0.229 119.821 120.500 -1.513 0.000 2.082 133 R HA -0.019 4.312 4.340 -0.014 0.000 0.234 133 R C 2.687 178.759 176.300 -0.380 0.000 1.136 133 R CA 1.599 57.170 56.100 -0.883 0.000 0.935 133 R CB -0.530 29.495 30.300 -0.458 0.000 0.842 133 R HN 0.400 nan 8.270 nan 0.000 0.430 134 L N -0.446 120.628 121.223 -0.248 0.000 1.989 134 L HA -0.193 4.139 4.340 -0.014 0.000 0.211 134 L C 2.505 179.381 176.870 0.010 0.000 1.071 134 L CA 1.398 56.196 54.840 -0.069 0.000 0.749 134 L CB -0.811 41.261 42.059 0.021 0.000 0.890 134 L HN 0.143 nan 8.230 nan 0.000 0.431 135 F N -0.263 119.531 119.950 -0.260 0.000 2.134 135 F HA -0.200 4.318 4.527 -0.015 0.000 0.299 135 F C 2.592 178.287 175.800 -0.174 0.000 1.097 135 F CA 1.229 59.109 58.000 -0.201 0.000 1.264 135 F CB -0.521 38.358 39.000 -0.201 0.000 1.001 135 F HN 0.035 nan 8.300 nan 0.000 0.479 136 M N -0.400 119.195 119.600 -0.008 0.000 2.296 136 M HA -0.142 4.329 4.480 -0.014 0.000 0.265 136 M C 1.495 177.755 176.300 -0.068 0.000 1.064 136 M CA 1.261 56.554 55.300 -0.011 0.000 1.109 136 M CB -1.143 31.486 32.600 0.049 0.000 1.396 136 M HN 0.047 nan 8.290 nan 0.000 0.430 137 D N 0.227 120.575 120.400 -0.087 0.000 2.162 137 D HA 0.058 4.690 4.640 -0.014 0.000 0.203 137 D C 2.016 178.231 176.300 -0.142 0.000 0.967 137 D CA 1.225 55.160 54.000 -0.109 0.000 0.840 137 D CB -0.180 40.571 40.800 -0.082 0.000 0.972 137 D HN 0.280 nan 8.370 nan 0.000 0.482 138 A N 0.744 123.479 122.820 -0.142 0.000 1.978 138 A HA -0.134 4.178 4.320 -0.014 0.000 0.220 138 A C 2.421 179.905 177.584 -0.166 0.000 1.170 138 A CA 1.114 53.050 52.037 -0.169 0.000 0.636 138 A CB -0.570 18.285 19.000 -0.242 0.000 0.810 138 A HN 0.152 nan 8.150 nan 0.000 0.448 139 V N -0.241 119.576 119.914 -0.161 0.000 2.407 139 V HA -0.203 3.909 4.120 -0.014 0.000 0.245 139 V C 2.387 178.309 176.094 -0.286 0.000 1.041 139 V CA 2.083 64.296 62.300 -0.146 0.000 1.040 139 V CB -0.594 31.195 31.823 -0.057 0.000 0.671 139 V HN 0.515 nan 8.190 nan 0.000 0.455 140 K N -0.181 119.946 120.400 -0.455 0.000 2.032 140 K HA -0.216 4.095 4.320 -0.014 0.000 0.209 140 K C 2.357 178.756 176.600 -0.335 0.000 1.048 140 K CA 1.525 57.399 56.287 -0.688 0.000 0.927 140 K CB -0.215 31.990 32.500 -0.493 0.000 0.712 140 K HN 0.411 nan 8.250 nan 0.000 0.441 141 Q N 0.057 119.733 119.800 -0.207 0.000 2.084 141 Q HA -0.106 4.225 4.340 -0.014 0.000 0.202 141 Q C 2.084 178.031 176.000 -0.088 0.000 0.978 141 Q CA 1.921 57.650 55.803 -0.124 0.000 0.844 141 Q CB -0.294 28.381 28.738 -0.104 0.000 0.898 141 Q HN 0.369 nan 8.270 nan 0.000 0.426 142 S N -0.653 114.993 115.700 -0.090 0.000 2.535 142 S HA 0.157 4.619 4.470 -0.014 0.000 0.214 142 S C 0.381 174.974 174.600 -0.013 0.000 0.980 142 S CA -0.059 58.110 58.200 -0.051 0.000 0.907 142 S CB 0.208 63.371 63.200 -0.062 0.000 0.790 142 S HN 0.090 nan 8.310 nan 0.000 0.510 143 K N 1.458 121.851 120.400 -0.012 0.000 4.007 143 K HA -0.124 4.188 4.320 -0.014 0.000 0.279 143 K C -0.228 176.436 176.600 0.107 0.000 0.919 143 K CA 0.824 57.167 56.287 0.093 0.000 0.800 143 K CB -1.980 30.591 32.500 0.120 0.000 1.572 143 K HN 0.721 nan 8.250 nan 0.000 0.443 144 A N 1.796 124.668 122.820 0.086 0.000 2.312 144 A HA 0.608 4.919 4.320 -0.014 0.000 0.326 144 A C -0.357 177.296 177.584 0.114 0.000 1.172 144 A CA -0.521 51.558 52.037 0.070 0.000 0.821 144 A CB 1.192 20.198 19.000 0.010 0.000 1.166 144 A HN 0.334 nan 8.150 nan 0.000 0.493 145 Q N 1.725 121.584 119.800 0.098 0.000 2.337 145 Q HA 0.480 4.811 4.340 -0.014 0.000 0.255 145 Q C -1.182 174.800 176.000 -0.029 0.000 0.997 145 Q CA 0.347 56.193 55.803 0.072 0.000 0.925 145 Q CB 0.167 28.969 28.738 0.107 0.000 1.212 145 Q HN 0.632 nan 8.270 nan 0.000 0.436 146 L N 5.280 126.483 121.223 -0.034 0.000 2.326 146 L HA 0.429 4.761 4.340 -0.014 0.000 0.278 146 L C -0.507 176.199 176.870 -0.274 0.000 1.092 146 L CA -0.517 54.261 54.840 -0.103 0.000 0.810 146 L CB 0.672 42.702 42.059 -0.047 0.000 1.153 146 L HN 0.586 nan 8.230 nan 0.000 0.439 147 L N 5.782 126.786 121.223 -0.365 0.000 2.457 147 L HA 0.380 4.711 4.340 -0.014 0.000 0.266 147 L C -2.360 174.264 176.870 -0.409 0.000 0.979 147 L CA -1.816 52.627 54.840 -0.663 0.000 0.857 147 L CB 2.043 43.708 42.059 -0.656 0.000 1.213 147 L HN 0.358 nan 8.230 nan 0.000 0.418 148 P HA 0.055 nan 4.420 nan 0.000 0.271 148 P C 0.497 177.750 177.300 -0.078 0.000 1.226 148 P CA -0.116 62.912 63.100 -0.120 0.000 0.765 148 P CB 2.238 33.953 31.700 0.025 0.000 0.835 149 V N 2.027 121.916 119.914 -0.042 0.000 3.174 149 V HA -0.050 4.062 4.120 -0.014 0.000 0.254 149 V C 1.135 177.222 176.094 -0.012 0.000 1.120 149 V CA 0.854 63.136 62.300 -0.031 0.000 1.114 149 V CB -0.985 30.811 31.823 -0.044 0.000 0.756 149 V HN 0.547 nan 8.190 nan 0.000 0.467 150 D N -0.323 120.081 120.400 0.007 0.000 2.455 150 D HA -0.029 4.602 4.640 -0.014 0.000 0.241 150 D C 1.550 177.820 176.300 -0.050 0.000 1.138 150 D CA 0.946 54.928 54.000 -0.029 0.000 0.877 150 D CB 1.223 42.003 40.800 -0.034 0.000 1.187 150 D HN 0.024 nan 8.370 nan 0.000 0.451 151 S N 2.561 118.197 115.700 -0.106 0.000 2.380 151 S HA -0.325 4.136 4.470 -0.014 0.000 0.229 151 S C 1.531 176.082 174.600 -0.082 0.000 1.050 151 S CA 2.075 60.182 58.200 -0.155 0.000 1.100 151 S CB -0.304 62.725 63.200 -0.286 0.000 0.984 151 S HN 0.633 nan 8.310 nan 0.000 0.434 152 E N -0.095 120.044 120.200 -0.101 0.000 2.051 152 E HA -0.116 4.226 4.350 -0.014 0.000 0.192 152 E C 1.932 178.583 176.600 0.084 0.000 0.991 152 E CA 1.821 58.198 56.400 -0.039 0.000 0.799 152 E CB -0.358 29.266 29.700 -0.127 0.000 0.748 152 E HN 0.776 nan 8.360 nan 0.000 0.449 153 H N -0.399 118.756 119.070 0.141 0.000 2.389 153 H HA -0.017 4.530 4.556 -0.014 0.000 0.299 153 H C 2.067 177.550 175.328 0.259 0.000 1.081 153 H CA 0.756 56.973 56.048 0.282 0.000 1.345 153 H CB 0.096 30.001 29.762 0.238 0.000 1.393 153 H HN 0.115 nan 8.280 nan 0.000 0.520 154 N N 1.155 119.997 118.700 0.236 0.000 2.084 154 N HA -0.170 4.561 4.740 -0.014 0.000 0.190 154 N C 2.119 177.699 175.510 0.117 0.000 1.030 154 N CA 1.193 54.319 53.050 0.126 0.000 0.849 154 N CB -0.078 38.431 38.487 0.035 0.000 1.012 154 N HN 0.335 nan 8.380 nan 0.000 0.423 155 A N 1.872 124.756 122.820 0.106 0.000 1.859 155 A HA -0.152 4.159 4.320 -0.014 0.000 0.217 155 A C 2.384 180.004 177.584 0.060 0.000 1.198 155 A CA 1.549 53.643 52.037 0.094 0.000 0.629 155 A CB -0.957 18.128 19.000 0.142 0.000 0.830 155 A HN 0.405 nan 8.150 nan 0.000 0.446 156 I N -1.920 118.677 120.570 0.044 0.000 2.335 156 I HA -0.256 3.905 4.170 -0.014 0.000 0.251 156 I C 2.371 178.394 176.117 -0.156 0.000 1.129 156 I CA 1.719 62.935 61.300 -0.139 0.000 1.402 156 I CB -0.366 37.426 38.000 -0.346 0.000 1.069 156 I HN 0.479 nan 8.210 nan 0.000 0.424 157 F N 1.619 121.516 119.950 -0.089 0.000 2.146 157 F HA -0.204 4.316 4.527 -0.010 0.000 0.298 157 F C 2.615 178.415 175.800 0.000 0.000 1.096 157 F CA 1.560 59.564 58.000 0.007 0.000 1.275 157 F CB -0.182 38.894 39.000 0.126 0.000 1.008 157 F HN 0.005 nan 8.300 nan 0.000 0.480 158 Q N -0.537 119.360 119.800 0.162 0.000 2.224 158 Q HA -0.114 4.217 4.340 -0.014 0.000 0.203 158 Q C 1.865 177.874 176.000 0.016 0.000 0.970 158 Q CA 1.469 57.315 55.803 0.072 0.000 0.865 158 Q CB -0.160 28.561 28.738 -0.029 0.000 0.922 158 Q HN 0.305 nan 8.270 nan 0.000 0.445 159 S N 0.151 115.846 115.700 -0.009 0.000 2.575 159 S HA 0.168 4.630 4.470 -0.014 0.000 0.215 159 S C 0.473 175.096 174.600 0.038 0.000 0.966 159 S CA 0.020 58.229 58.200 0.015 0.000 0.911 159 S CB 0.207 63.411 63.200 0.006 0.000 0.780 159 S HN 0.166 nan 8.310 nan 0.000 0.514 160 L N 2.672 123.856 121.223 -0.066 0.000 2.375 160 L HA 0.454 4.785 4.340 -0.014 0.000 0.268 160 L C -2.089 174.773 176.870 -0.013 0.000 1.058 160 L CA -2.562 52.236 54.840 -0.070 0.000 0.803 160 L CB 0.830 42.752 42.059 -0.228 0.000 1.212 160 L HN -0.047 nan 8.230 nan 0.000 0.451 161 P HA 0.040 nan 4.420 nan 0.000 0.272 161 P C -0.349 176.945 177.300 -0.010 0.000 1.240 161 P CA -0.356 62.773 63.100 0.048 0.000 0.791 161 P CB 0.896 32.657 31.700 0.103 0.000 0.978 162 Q N 0.771 120.588 119.800 0.029 0.000 2.084 162 Q HA -0.092 4.239 4.340 -0.014 0.000 0.202 162 Q C -0.612 175.475 176.000 0.145 0.000 0.978 162 Q CA 2.014 57.865 55.803 0.079 0.000 0.844 162 Q CB -1.419 27.409 28.738 0.150 0.000 0.898 162 Q HN 0.508 nan 8.270 nan 0.000 0.426 163 P HA -0.137 nan 4.420 nan 0.000 0.222 163 P C 1.138 178.469 177.300 0.053 0.000 1.147 163 P CA 1.196 64.361 63.100 0.109 0.000 0.790 163 P CB -0.135 31.602 31.700 0.061 0.000 0.780 164 I N -0.562 120.009 120.570 0.001 0.000 2.716 164 I HA -0.117 4.044 4.170 -0.014 0.000 0.259 164 I C 2.589 178.655 176.117 -0.085 0.000 1.172 164 I CA 0.875 62.152 61.300 -0.039 0.000 1.478 164 I CB -0.564 37.410 38.000 -0.044 0.000 1.104 164 I HN -0.054 nan 8.210 nan 0.000 0.439 165 Q N 0.020 119.717 119.800 -0.171 0.000 2.167 165 Q HA -0.167 4.164 4.340 -0.014 0.000 0.202 165 Q C 1.897 177.831 176.000 -0.109 0.000 0.970 165 Q CA 1.059 56.654 55.803 -0.347 0.000 0.855 165 Q CB 0.018 28.455 28.738 -0.503 0.000 0.911 165 Q HN 0.619 nan 8.270 nan 0.000 0.438 166 H N -0.572 118.585 119.070 0.145 0.000 2.525 166 H HA 0.132 4.683 4.556 -0.009 0.000 0.275 166 H C 0.430 175.740 175.328 -0.029 0.000 0.984 166 H CA 0.533 56.693 56.048 0.186 0.000 1.264 166 H CB 0.534 30.407 29.762 0.186 0.000 1.432 166 H HN 0.113 nan 8.280 nan 0.000 0.549 167 N N 1.371 120.001 118.700 -0.115 0.000 2.914 167 N HA 0.112 4.844 4.740 -0.014 0.000 0.304 167 N C -0.509 174.594 175.510 -0.679 0.000 1.727 167 N CA -0.041 52.612 53.050 -0.663 0.000 0.986 167 N CB 1.006 39.174 38.487 -0.532 0.000 1.297 167 N HN 0.182 nan 8.380 nan 0.000 0.490 168 L N 0.108 121.149 121.223 -0.303 0.000 2.462 168 L HA 0.122 4.454 4.340 -0.014 0.000 0.272 168 L C 1.462 178.428 176.870 0.159 0.000 1.166 168 L CA 0.750 55.579 54.840 -0.018 0.000 0.880 168 L CB 0.507 42.636 42.059 0.116 0.000 1.142 168 L HN 0.615 nan 8.230 nan 0.000 0.473 169 G N 3.540 112.441 108.800 0.168 0.000 2.358 169 G HA2 -0.344 3.607 3.960 -0.014 0.000 0.224 169 G HA3 -0.344 3.607 3.960 -0.014 0.000 0.224 169 G C 0.307 175.430 174.900 0.371 0.000 1.073 169 G CA 0.503 45.768 45.100 0.276 0.000 0.635 169 G HN 0.756 nan 8.290 nan 0.000 0.509 170 Y N -0.103 120.243 120.300 0.076 0.000 2.781 170 Y HA 0.812 5.356 4.550 -0.010 0.000 0.326 170 Y C 0.481 176.423 175.900 0.071 0.000 1.019 170 Y CA -0.614 57.529 58.100 0.072 0.000 1.372 170 Y CB -0.006 38.492 38.460 0.064 0.000 1.260 170 Y HN 0.700 nan 8.280 nan 0.000 0.546 171 A N 0.659 123.511 122.820 0.053 0.000 2.393 171 A HA 0.431 4.743 4.320 -0.014 0.000 0.306 171 A C -1.627 175.980 177.584 0.038 0.000 1.050 171 A CA -0.754 51.286 52.037 0.005 0.000 0.724 171 A CB 1.230 20.204 19.000 -0.044 0.000 1.248 171 A HN 0.393 nan 8.150 nan 0.000 0.424 172 D N 1.888 122.306 120.400 0.030 0.000 2.312 172 D HA 0.392 5.023 4.640 -0.014 0.000 0.252 172 D C 1.050 177.352 176.300 0.003 0.000 1.150 172 D CA -0.145 53.868 54.000 0.023 0.000 0.870 172 D CB 0.653 41.467 40.800 0.023 0.000 1.153 172 D HN 0.390 nan 8.370 nan 0.000 0.457 173 L N 2.879 124.095 121.223 -0.011 0.000 1.973 173 L HA -0.096 4.235 4.340 -0.014 0.000 0.208 173 L C 2.233 179.074 176.870 -0.047 0.000 1.073 173 L CA 1.247 56.060 54.840 -0.045 0.000 0.746 173 L CB -0.592 41.426 42.059 -0.068 0.000 0.891 173 L HN 0.567 nan 8.230 nan 0.000 0.433 174 E N 0.420 120.597 120.200 -0.038 0.000 2.097 174 E HA -0.339 4.003 4.350 -0.014 0.000 0.196 174 E C 2.064 178.658 176.600 -0.010 0.000 1.000 174 E CA 1.824 58.207 56.400 -0.029 0.000 0.804 174 E CB -0.271 29.416 29.700 -0.021 0.000 0.740 174 E HN 0.274 nan 8.360 nan 0.000 0.454 175 Q N 0.352 120.151 119.800 -0.002 0.000 2.170 175 Q HA -0.056 4.275 4.340 -0.014 0.000 0.203 175 Q C 0.812 176.821 176.000 0.015 0.000 0.976 175 Q CA 1.911 57.720 55.803 0.009 0.000 0.858 175 Q CB -0.178 28.569 28.738 0.014 0.000 0.907 175 Q HN 0.478 nan 8.270 nan 0.000 0.433 176 N N -1.527 117.181 118.700 0.013 0.000 2.276 176 N HA 0.244 4.976 4.740 -0.014 0.000 0.212 176 N C 0.066 175.617 175.510 0.068 0.000 1.127 176 N CA 0.505 53.576 53.050 0.034 0.000 0.834 176 N CB 0.862 39.367 38.487 0.030 0.000 1.014 176 N HN 0.344 nan 8.380 nan 0.000 0.491 177 G N -0.598 108.231 108.800 0.049 0.000 2.175 177 G HA2 -0.253 3.699 3.960 -0.014 0.000 0.244 177 G HA3 -0.253 3.699 3.960 -0.014 0.000 0.244 177 G C -0.057 174.860 174.900 0.029 0.000 0.982 177 G CA -0.117 45.040 45.100 0.095 0.000 0.641 177 G HN 0.161 nan 8.290 nan 0.000 0.527 178 V N 1.230 121.069 119.914 -0.125 0.000 2.432 178 V HA 0.352 4.463 4.120 -0.014 0.000 0.271 178 V C 1.685 177.655 176.094 -0.207 0.000 1.046 178 V CA 0.155 62.249 62.300 -0.344 0.000 0.945 178 V CB 1.505 33.100 31.823 -0.380 0.000 0.992 178 V HN 0.103 nan 8.190 nan 0.000 0.471 179 V N 3.822 123.611 119.914 -0.208 0.000 2.446 179 V HA 0.058 4.169 4.120 -0.014 0.000 0.244 179 V C 0.899 176.914 176.094 -0.133 0.000 1.039 179 V CA 1.651 63.877 62.300 -0.124 0.000 1.045 179 V CB 0.456 32.228 31.823 -0.085 0.000 0.681 179 V HN 1.026 nan 8.190 nan 0.000 0.459 180 S N -1.788 113.804 115.700 -0.180 0.000 2.636 180 S HA 0.563 5.024 4.470 -0.014 0.000 0.266 180 S C -1.319 173.163 174.600 -0.197 0.000 1.147 180 S CA -0.770 57.336 58.200 -0.157 0.000 0.815 180 S CB 1.671 64.810 63.200 -0.102 0.000 1.119 180 S HN 0.025 nan 8.310 nan 0.000 0.470 181 I N 1.581 122.053 120.570 -0.163 0.000 2.382 181 I HA 0.330 4.492 4.170 -0.014 0.000 0.286 181 I C -1.343 174.714 176.117 -0.099 0.000 1.002 181 I CA -0.857 60.337 61.300 -0.176 0.000 1.135 181 I CB 1.554 39.430 38.000 -0.206 0.000 1.288 181 I HN 0.430 nan 8.210 nan 0.000 0.448 182 L N 7.454 128.622 121.223 -0.092 0.000 2.302 182 L HA 0.273 4.604 4.340 -0.014 0.000 0.285 182 L C -0.271 176.596 176.870 -0.005 0.000 1.090 182 L CA -0.256 54.558 54.840 -0.043 0.000 0.866 182 L CB 0.478 42.499 42.059 -0.063 0.000 1.244 182 L HN 0.411 nan 8.230 nan 0.000 0.435 183 L N 4.341 125.585 121.223 0.035 0.000 2.278 183 L HA 0.488 4.819 4.340 -0.014 0.000 0.287 183 L C 0.575 177.486 176.870 0.069 0.000 1.072 183 L CA 0.273 55.155 54.840 0.070 0.000 0.819 183 L CB 0.727 42.855 42.059 0.116 0.000 1.176 183 L HN 0.745 nan 8.230 nan 0.000 0.435 184 T N 1.750 116.350 114.554 0.075 0.000 2.925 184 T HA 0.942 5.283 4.350 -0.014 0.000 0.285 184 T C -0.046 174.699 174.700 0.075 0.000 1.021 184 T CA -0.358 61.803 62.100 0.101 0.000 1.042 184 T CB 1.771 70.737 68.868 0.163 0.000 1.037 184 T HN 0.875 nan 8.240 nan 0.000 0.481 185 G N -0.009 108.823 108.800 0.053 0.000 2.718 185 G HA2 0.469 4.420 3.960 -0.014 0.000 0.295 185 G HA3 0.469 4.420 3.960 -0.014 0.000 0.295 185 G C 0.622 175.500 174.900 -0.036 0.000 1.421 185 G CA -0.227 44.869 45.100 -0.006 0.000 0.902 185 G HN 0.963 nan 8.290 nan 0.000 0.501 186 S N -0.167 115.495 115.700 -0.063 0.000 2.383 186 S HA 0.187 4.648 4.470 -0.014 0.000 0.229 186 S C 2.023 176.564 174.600 -0.098 0.000 1.030 186 S CA 1.688 59.830 58.200 -0.097 0.000 1.002 186 S CB -0.248 62.895 63.200 -0.096 0.000 0.829 186 S HN 2.677 nan 8.310 nan 0.000 0.467 187 G N 0.223 108.947 108.800 -0.127 0.000 2.195 187 G HA2 0.304 4.256 3.960 -0.014 0.000 0.224 187 G HA3 0.304 4.256 3.960 -0.014 0.000 0.224 187 G C 1.114 176.011 174.900 -0.006 0.000 0.990 187 G CA 0.212 45.226 45.100 -0.142 0.000 0.639 187 G HN 1.950 nan 8.290 nan 0.000 0.514 188 G N -0.266 108.500 108.800 -0.058 0.000 2.829 188 G HA2 0.199 4.150 3.960 -0.014 0.000 0.628 188 G HA3 0.199 4.150 3.960 -0.014 0.000 0.628 188 G C -0.705 174.110 174.900 -0.142 0.000 1.412 188 G CA 0.258 45.301 45.100 -0.095 0.000 0.864 188 G HN 0.810 nan 8.290 nan 0.000 0.544 189 P HA -0.001 nan 4.420 nan 0.000 0.220 189 P C 1.047 178.258 177.300 -0.149 0.000 1.148 189 P CA 1.381 64.286 63.100 -0.326 0.000 0.803 189 P CB -0.041 31.344 31.700 -0.525 0.000 0.782 190 F N -0.335 119.581 119.950 -0.057 0.000 2.819 190 F HA 0.371 4.890 4.527 -0.014 0.000 0.294 190 F C 2.355 178.128 175.800 -0.045 0.000 1.166 190 F CA -0.926 57.014 58.000 -0.100 0.000 1.374 190 F CB -0.175 38.686 39.000 -0.231 0.000 0.956 190 F HN -0.217 nan 8.300 nan 0.000 0.509 191 R N 1.490 122.065 120.500 0.125 0.000 2.096 191 R HA -0.126 4.206 4.340 -0.014 0.000 0.235 191 R C 1.158 177.501 176.300 0.072 0.000 1.127 191 R CA 1.657 57.838 56.100 0.135 0.000 0.968 191 R CB 0.034 30.398 30.300 0.106 0.000 0.861 191 R HN 0.390 nan 8.270 nan 0.000 0.440 192 E N -0.221 120.012 120.200 0.055 0.000 2.481 192 E HA 0.062 4.404 4.350 -0.014 0.000 0.198 192 E C -0.480 176.127 176.600 0.012 0.000 1.027 192 E CA -0.123 56.292 56.400 0.026 0.000 0.900 192 E CB 0.892 30.602 29.700 0.018 0.000 0.993 192 E HN 0.135 nan 8.360 nan 0.000 0.482 193 T N 4.346 118.911 114.554 0.019 0.000 2.834 193 T HA 0.088 4.429 4.350 -0.014 0.000 0.298 193 T C -2.251 172.424 174.700 -0.043 0.000 0.966 193 T CA -1.173 60.912 62.100 -0.025 0.000 1.141 193 T CB 0.705 69.532 68.868 -0.069 0.000 0.905 193 T HN 0.057 nan 8.240 nan 0.000 0.535 194 P HA 0.044 nan 4.420 nan 0.000 0.264 194 P C 1.249 178.518 177.300 -0.051 0.000 1.183 194 P CA -0.126 62.949 63.100 -0.042 0.000 0.763 194 P CB 0.699 32.378 31.700 -0.036 0.000 0.807 195 L N 1.582 122.776 121.223 -0.048 0.000 1.987 195 L HA -0.222 4.110 4.340 -0.014 0.000 0.230 195 L C 1.745 178.591 176.870 -0.038 0.000 1.089 195 L CA 1.815 56.627 54.840 -0.047 0.000 0.802 195 L CB -0.709 41.326 42.059 -0.040 0.000 0.905 195 L HN 0.438 nan 8.230 nan 0.000 0.441 196 R N 0.741 121.223 120.500 -0.031 0.000 2.824 196 R HA -0.042 4.289 4.340 -0.014 0.000 0.240 196 R C -0.561 175.717 176.300 -0.038 0.000 1.548 196 R CA 0.652 56.736 56.100 -0.027 0.000 1.119 196 R CB -0.552 29.736 30.300 -0.021 0.000 1.189 196 R HN 0.293 nan 8.270 nan 0.000 0.596 197 D N 0.898 121.268 120.400 -0.050 0.000 3.321 197 D HA -0.057 4.574 4.640 -0.014 0.000 0.516 197 D C 0.684 176.912 176.300 -0.119 0.000 0.678 197 D CA 0.055 54.008 54.000 -0.077 0.000 1.004 197 D CB -0.484 40.265 40.800 -0.085 0.000 1.598 197 D HN 0.365 nan 8.370 nan 0.000 0.266 198 L N 0.574 121.745 121.223 -0.087 0.000 2.240 198 L HA 0.168 4.500 4.340 -0.014 0.000 0.211 198 L C 2.452 179.335 176.870 0.021 0.000 1.106 198 L CA 1.285 56.071 54.840 -0.090 0.000 0.793 198 L CB -0.155 41.924 42.059 0.033 0.000 0.927 198 L HN 0.058 nan 8.230 nan 0.000 0.446 199 A N -0.123 122.715 122.820 0.029 0.000 1.972 199 A HA -0.177 4.134 4.320 -0.014 0.000 0.219 199 A C 2.079 179.695 177.584 0.052 0.000 1.169 199 A CA 1.946 54.020 52.037 0.061 0.000 0.635 199 A CB -0.750 18.267 19.000 0.029 0.000 0.810 199 A HN 0.452 nan 8.150 nan 0.000 0.446 200 T N -2.557 111.989 114.554 -0.013 0.000 3.330 200 T HA 0.446 4.787 4.350 -0.014 0.000 0.249 200 T C 0.300 174.955 174.700 -0.075 0.000 0.980 200 T CA -0.399 61.686 62.100 -0.024 0.000 0.920 200 T CB -0.543 68.300 68.868 -0.042 0.000 1.065 200 T HN 0.116 nan 8.240 nan 0.000 0.588 201 M N 3.144 122.680 119.600 -0.107 0.000 2.277 201 M HA 0.391 4.862 4.480 -0.014 0.000 0.350 201 M C 0.580 176.923 176.300 0.071 0.000 1.180 201 M CA -0.291 54.852 55.300 -0.263 0.000 1.103 201 M CB 1.305 33.380 32.600 -0.875 0.000 1.577 201 M HN 0.478 nan 8.290 nan 0.000 0.459 202 T N -0.731 113.861 114.554 0.063 0.000 2.950 202 T HA 0.543 4.884 4.350 -0.014 0.000 0.288 202 T C -2.291 172.547 174.700 0.231 0.000 1.035 202 T CA -1.826 60.368 62.100 0.156 0.000 1.028 202 T CB 1.834 70.727 68.868 0.041 0.000 1.109 202 T HN 0.310 nan 8.240 nan 0.000 0.514 203 P HA -0.022 nan 4.420 nan 0.000 0.221 203 P C 0.822 178.177 177.300 0.091 0.000 1.145 203 P CA 0.877 63.974 63.100 -0.004 0.000 0.795 203 P CB 0.094 31.639 31.700 -0.258 0.000 0.775 204 D N -1.157 119.284 120.400 0.068 0.000 2.249 204 D HA -0.045 4.586 4.640 -0.014 0.000 0.205 204 D C 1.633 177.993 176.300 0.100 0.000 0.962 204 D CA 0.774 54.811 54.000 0.062 0.000 0.860 204 D CB -0.086 40.731 40.800 0.029 0.000 0.955 204 D HN 0.338 nan 8.370 nan 0.000 0.505 205 Q N 0.002 119.890 119.800 0.145 0.000 2.482 205 Q HA 0.152 4.484 4.340 -0.014 0.000 0.209 205 Q C 0.355 176.573 176.000 0.363 0.000 0.961 205 Q CA 0.212 56.133 55.803 0.197 0.000 0.945 205 Q CB 0.634 29.428 28.738 0.093 0.000 1.012 205 Q HN 0.021 nan 8.270 nan 0.000 0.515 206 A N 0.256 123.260 122.820 0.307 0.000 3.159 206 A HA 0.361 4.672 4.320 -0.014 0.000 0.330 206 A C -0.544 177.103 177.584 0.105 0.000 1.032 206 A CA -0.647 51.494 52.037 0.174 0.000 0.841 206 A CB -0.014 19.157 19.000 0.284 0.000 1.093 206 A HN 0.192 nan 8.150 nan 0.000 0.478 217 K N 1.725 122.168 120.400 0.071 0.000 2.057 217 K HA 0.073 4.384 4.320 -0.014 0.000 0.206 217 K C 2.111 178.752 176.600 0.069 0.000 1.050 217 K CA 1.945 58.283 56.287 0.084 0.000 0.935 217 K CB -0.167 32.370 32.500 0.061 0.000 0.715 217 K HN 0.505 nan 8.250 nan 0.000 0.439 218 I N -0.888 119.708 120.570 0.042 0.000 2.361 218 I HA -0.200 3.962 4.170 -0.014 0.000 0.251 218 I C 1.818 177.947 176.117 0.019 0.000 1.133 218 I CA 1.372 62.686 61.300 0.023 0.000 1.413 218 I CB -0.506 37.498 38.000 0.007 0.000 1.073 218 I HN -0.135 nan 8.210 nan 0.000 0.424 219 S N 1.399 117.116 115.700 0.029 0.000 2.387 219 S HA -0.018 4.443 4.470 -0.014 0.000 0.226 219 S C 2.051 176.666 174.600 0.024 0.000 1.026 219 S CA 1.212 59.418 58.200 0.010 0.000 0.972 219 S CB -0.389 62.824 63.200 0.022 0.000 0.814 219 S HN 0.388 nan 8.310 nan 0.000 0.477 220 V N 2.464 122.445 119.914 0.111 0.000 2.488 220 V HA -0.086 4.025 4.120 -0.014 0.000 0.246 220 V C 1.893 178.061 176.094 0.122 0.000 1.046 220 V CA 1.457 63.869 62.300 0.187 0.000 1.053 220 V CB -0.591 31.413 31.823 0.302 0.000 0.679 220 V HN 0.337 nan 8.190 nan 0.000 0.458 221 D N -0.303 120.144 120.400 0.077 0.000 2.264 221 D HA -0.099 4.533 4.640 -0.014 0.000 0.208 221 D C 2.327 178.648 176.300 0.035 0.000 0.966 221 D CA 1.459 55.489 54.000 0.051 0.000 0.864 221 D CB 0.086 40.909 40.800 0.038 0.000 0.933 221 D HN 0.436 nan 8.370 nan 0.000 0.499 222 S N -0.189 115.518 115.700 0.011 0.000 2.406 222 S HA 0.035 4.497 4.470 -0.014 0.000 0.224 222 S C 1.989 176.580 174.600 -0.014 0.000 1.030 222 S CA 0.900 59.085 58.200 -0.025 0.000 0.958 222 S CB 0.103 63.269 63.200 -0.058 0.000 0.811 222 S HN 0.181 nan 8.310 nan 0.000 0.489 223 A N 0.792 123.597 122.820 -0.024 0.000 2.015 223 A HA -0.006 4.305 4.320 -0.014 0.000 0.219 223 A C 2.307 180.088 177.584 0.328 0.000 1.163 223 A CA 2.011 54.028 52.037 -0.033 0.000 0.646 223 A CB -1.046 17.754 19.000 -0.333 0.000 0.806 223 A HN 0.743 nan 8.150 nan 0.000 0.448 224 T N -5.831 108.904 114.554 0.302 0.000 3.037 224 T HA 0.299 4.640 4.350 -0.014 0.000 0.252 224 T C 0.795 175.659 174.700 0.272 0.000 1.073 224 T CA 0.693 62.973 62.100 0.300 0.000 1.091 224 T CB -0.262 68.645 68.868 0.065 0.000 0.935 224 T HN 0.393 nan 8.240 nan 0.000 0.488 225 M N -0.683 118.999 119.600 0.137 0.000 2.808 225 M HA -0.169 4.303 4.480 -0.014 0.000 0.212 225 M C 0.894 177.216 176.300 0.038 0.000 0.518 225 M CA 0.473 55.783 55.300 0.017 0.000 0.702 225 M CB -1.325 31.183 32.600 -0.154 0.000 2.583 225 M HN 0.404 nan 8.290 nan 0.000 0.608 226 M N 0.496 120.126 119.600 0.050 0.000 2.254 226 M HA -0.033 4.438 4.480 -0.014 0.000 0.265 226 M C 1.200 177.525 176.300 0.042 0.000 1.066 226 M CA 2.641 57.968 55.300 0.044 0.000 1.123 226 M CB -0.289 32.330 32.600 0.032 0.000 1.388 226 M HN 0.453 nan 8.290 nan 0.000 0.425 227 N N 0.046 118.763 118.700 0.029 0.000 2.084 227 N HA -0.220 4.512 4.740 -0.014 0.000 0.190 227 N C 1.666 177.191 175.510 0.025 0.000 1.030 227 N CA 1.709 54.771 53.050 0.020 0.000 0.849 227 N CB -0.130 38.357 38.487 -0.000 0.000 1.012 227 N HN 0.183 nan 8.380 nan 0.000 0.423 228 K N -0.031 120.376 120.400 0.011 0.000 2.026 228 K HA 0.074 4.386 4.320 -0.014 0.000 0.208 228 K C 1.963 178.615 176.600 0.087 0.000 1.048 228 K CA 1.607 57.908 56.287 0.023 0.000 0.929 228 K CB -1.151 31.333 32.500 -0.026 0.000 0.713 228 K HN 0.317 nan 8.250 nan 0.000 0.439 229 G N 0.672 109.516 108.800 0.074 0.000 2.440 229 G HA2 -0.234 3.717 3.960 -0.014 0.000 0.218 229 G HA3 -0.234 3.717 3.960 -0.014 0.000 0.218 229 G C 1.492 176.495 174.900 0.173 0.000 1.154 229 G CA 1.032 46.192 45.100 0.101 0.000 0.767 229 G HN 0.303 nan 8.290 nan 0.000 0.552 230 L N -0.143 121.162 121.223 0.136 0.000 2.201 230 L HA 0.002 4.333 4.340 -0.014 0.000 0.212 230 L C 2.744 179.733 176.870 0.197 0.000 1.105 230 L CA 0.930 55.863 54.840 0.154 0.000 0.775 230 L CB -0.275 41.844 42.059 0.101 0.000 0.913 230 L HN 0.311 nan 8.230 nan 0.000 0.440 231 E N -1.085 119.225 120.200 0.183 0.000 2.285 231 E HA -0.200 4.142 4.350 -0.014 0.000 0.194 231 E C 1.834 178.627 176.600 0.322 0.000 0.997 231 E CA 0.583 57.124 56.400 0.234 0.000 0.845 231 E CB 0.064 29.796 29.700 0.053 0.000 0.782 231 E HN 0.438 nan 8.360 nan 0.000 0.491 232 Y N 1.228 121.600 120.300 0.119 0.000 2.163 232 Y HA -0.170 4.372 4.550 -0.013 0.000 0.288 232 Y C 1.880 177.775 175.900 -0.009 0.000 1.136 232 Y CA 1.354 59.481 58.100 0.044 0.000 1.147 232 Y CB -0.047 38.417 38.460 0.007 0.000 0.987 232 Y HN -0.082 nan 8.280 nan 0.000 0.509 233 I N 0.506 121.237 120.570 0.269 0.000 2.127 233 I HA -0.346 3.815 4.170 -0.014 0.000 0.241 233 I C 2.239 178.500 176.117 0.239 0.000 1.075 233 I CA 2.085 63.575 61.300 0.316 0.000 1.334 233 I CB -0.481 37.786 38.000 0.445 0.000 1.040 233 I HN 0.338 nan 8.210 nan 0.000 0.405 234 E N 0.927 121.261 120.200 0.224 0.000 2.077 234 E HA -0.208 4.134 4.350 -0.014 0.000 0.193 234 E C 2.347 178.864 176.600 -0.138 0.000 0.989 234 E CA 1.242 57.718 56.400 0.126 0.000 0.800 234 E CB -0.253 29.520 29.700 0.122 0.000 0.746 234 E HN 0.530 nan 8.360 nan 0.000 0.452 235 A N 2.009 124.741 122.820 -0.148 0.000 1.883 235 A HA -0.232 4.080 4.320 -0.014 0.000 0.217 235 A C 2.114 179.589 177.584 -0.182 0.000 1.186 235 A CA 1.296 53.244 52.037 -0.149 0.000 0.624 235 A CB -0.404 18.695 19.000 0.164 0.000 0.822 235 A HN 0.050 nan 8.150 nan 0.000 0.444 236 R N -1.270 119.005 120.500 -0.376 0.000 2.097 236 R HA -0.231 4.101 4.340 -0.014 0.000 0.236 236 R C 2.099 178.222 176.300 -0.295 0.000 1.135 236 R CA 1.949 57.715 56.100 -0.557 0.000 0.934 236 R CB -0.871 28.663 30.300 -1.278 0.000 0.846 236 R HN 0.802 nan 8.270 nan 0.000 0.431 237 W N 0.755 122.021 121.300 -0.057 0.000 2.333 237 W HA -0.215 4.435 4.660 -0.016 0.000 0.316 237 W C 2.260 178.691 176.519 -0.146 0.000 1.215 237 W CA 0.015 57.352 57.345 -0.014 0.000 1.278 237 W CB -0.674 28.794 29.460 0.014 0.000 1.154 237 W HN 0.087 nan 8.180 nan 0.000 0.486 238 L N -0.647 120.513 121.223 -0.104 0.000 2.042 238 L HA -0.167 4.164 4.340 -0.014 0.000 0.210 238 L C 1.507 178.029 176.870 -0.579 0.000 1.076 238 L CA 1.869 56.416 54.840 -0.488 0.000 0.749 238 L CB -1.062 40.394 42.059 -1.004 0.000 0.893 238 L HN 0.002 nan 8.230 nan 0.000 0.432 239 F N -1.395 118.541 119.950 -0.024 0.000 2.653 239 F HA 0.229 4.747 4.527 -0.016 0.000 0.304 239 F C 0.980 176.756 175.800 -0.039 0.000 1.092 239 F CA -0.134 57.843 58.000 -0.037 0.000 1.279 239 F CB -0.314 38.637 39.000 -0.082 0.000 1.044 239 F HN 0.143 nan 8.300 nan 0.000 0.564 240 N N 1.684 120.433 118.700 0.081 0.000 2.688 240 N HA -0.223 4.509 4.740 -0.014 0.000 0.258 240 N C -0.663 174.843 175.510 -0.007 0.000 1.016 240 N CA 0.569 53.650 53.050 0.052 0.000 0.747 240 N CB -0.730 37.815 38.487 0.096 0.000 0.895 240 N HN 0.362 nan 8.380 nan 0.000 0.543 241 A N 0.248 123.020 122.820 -0.081 0.000 2.325 241 A HA 0.734 5.045 4.320 -0.014 0.000 0.333 241 A C 0.564 178.011 177.584 -0.229 0.000 1.155 241 A CA 0.071 52.026 52.037 -0.136 0.000 0.814 241 A CB 1.050 19.963 19.000 -0.146 0.000 1.206 241 A HN 0.809 nan 8.150 nan 0.000 0.482 242 S N 0.798 116.393 115.700 -0.174 0.000 2.707 242 S HA 0.587 5.049 4.470 -0.014 0.000 0.276 242 S C 1.161 175.649 174.600 -0.186 0.000 1.179 242 S CA -0.014 58.087 58.200 -0.165 0.000 0.992 242 S CB 1.268 64.417 63.200 -0.085 0.000 1.030 242 S HN 1.665 nan 8.310 nan 0.000 0.554 243 A N 0.886 123.632 122.820 -0.124 0.000 2.067 243 A HA 0.023 4.334 4.320 -0.014 0.000 0.219 243 A C 2.209 179.792 177.584 -0.002 0.000 1.158 243 A CA 1.532 53.546 52.037 -0.038 0.000 0.661 243 A CB -1.306 17.717 19.000 0.038 0.000 0.801 243 A HN 1.212 nan 8.150 nan 0.000 0.452 244 S N -1.151 114.533 115.700 -0.027 0.000 2.528 244 S HA 0.002 4.463 4.470 -0.014 0.000 0.219 244 S C 1.301 175.881 174.600 -0.034 0.000 0.985 244 S CA 0.501 58.692 58.200 -0.016 0.000 0.914 244 S CB -0.158 63.032 63.200 -0.017 0.000 0.776 244 S HN 0.655 nan 8.310 nan 0.000 0.526 245 Q N 0.472 120.233 119.800 -0.064 0.000 2.222 245 Q HA 0.361 4.693 4.340 -0.014 0.000 0.206 245 Q C -0.676 175.268 176.000 -0.094 0.000 0.877 245 Q CA 0.073 55.825 55.803 -0.084 0.000 0.958 245 Q CB 0.196 28.875 28.738 -0.099 0.000 1.075 245 Q HN 0.461 nan 8.270 nan 0.000 0.483 246 M N 0.654 120.220 119.600 -0.057 0.000 2.464 246 M HA 0.428 4.900 4.480 -0.014 0.000 0.308 246 M C -0.962 175.375 176.300 0.062 0.000 1.127 246 M CA -0.220 55.067 55.300 -0.021 0.000 0.913 246 M CB 2.193 34.766 32.600 -0.045 0.000 1.689 246 M HN -0.018 nan 8.290 nan 0.000 0.445 247 E N 1.385 121.623 120.200 0.063 0.000 2.292 247 E HA 0.636 4.977 4.350 -0.014 0.000 0.272 247 E C -1.398 175.256 176.600 0.090 0.000 0.881 247 E CA -0.833 55.608 56.400 0.069 0.000 0.754 247 E CB 3.248 32.958 29.700 0.016 0.000 1.201 247 E HN 0.337 nan 8.360 nan 0.000 0.425 248 V N 3.706 123.677 119.914 0.095 0.000 2.409 248 V HA 0.428 4.539 4.120 -0.014 0.000 0.291 248 V C -0.402 175.714 176.094 0.037 0.000 1.020 248 V CA -0.630 61.718 62.300 0.079 0.000 0.848 248 V CB 1.299 33.174 31.823 0.086 0.000 0.990 248 V HN 0.545 nan 8.190 nan 0.000 0.430 249 L N 5.141 126.391 121.223 0.045 0.000 2.365 249 L HA 0.603 4.935 4.340 -0.014 0.000 0.273 249 L C -0.922 175.997 176.870 0.080 0.000 1.000 249 L CA -0.782 54.100 54.840 0.070 0.000 0.819 249 L CB 2.109 44.233 42.059 0.108 0.000 1.284 249 L HN 0.442 nan 8.230 nan 0.000 0.418 250 I N 3.704 124.317 120.570 0.072 0.000 2.312 250 I HA 0.174 4.336 4.170 -0.014 0.000 0.291 250 I C -0.024 176.170 176.117 0.129 0.000 1.031 250 I CA 0.036 61.361 61.300 0.041 0.000 1.293 250 I CB 0.543 38.539 38.000 -0.006 0.000 1.403 250 I HN 0.541 nan 8.210 nan 0.000 0.484 251 H N 8.405 127.468 119.070 -0.013 0.000 2.791 251 H HA 0.283 4.831 4.556 -0.014 0.000 0.272 251 H C -2.156 173.101 175.328 -0.118 0.000 1.188 251 H CA -1.763 54.217 56.048 -0.113 0.000 1.436 251 H CB 2.010 31.772 29.762 -0.000 0.000 1.467 251 H HN 0.259 nan 8.280 nan 0.000 0.500 252 P HA -0.173 nan 4.420 nan 0.000 0.216 252 P C 1.033 178.087 177.300 -0.411 0.000 1.150 252 P CA 1.172 64.090 63.100 -0.303 0.000 0.837 252 P CB 0.423 32.000 31.700 -0.205 0.000 0.786 253 Q N -1.163 118.234 119.800 -0.672 0.000 2.378 253 Q HA 0.081 4.413 4.340 -0.014 0.000 0.205 253 Q C 0.806 176.544 176.000 -0.436 0.000 0.954 253 Q CA 0.516 56.019 55.803 -0.500 0.000 0.901 253 Q CB -0.883 27.625 28.738 -0.383 0.000 0.981 253 Q HN -0.003 nan 8.270 nan 0.000 0.483 254 S N -0.786 114.518 115.700 -0.660 0.000 3.549 254 S HA -0.154 4.307 4.470 -0.014 0.000 0.366 254 S C 0.843 175.536 174.600 0.154 0.000 1.012 254 S CA 0.491 58.658 58.200 -0.055 0.000 1.141 254 S CB -1.459 61.738 63.200 -0.006 0.000 0.910 254 S HN 0.274 nan 8.310 nan 0.000 0.471 255 V N -0.274 119.799 119.914 0.266 0.000 2.575 255 V HA 0.147 4.259 4.120 -0.014 0.000 0.242 255 V C 1.132 177.127 176.094 -0.165 0.000 1.045 255 V CA 0.966 63.283 62.300 0.028 0.000 1.065 255 V CB -0.017 31.816 31.823 0.017 0.000 0.717 255 V HN 0.613 nan 8.190 nan 0.000 0.467 256 I N 0.786 121.383 120.570 0.044 0.000 2.416 256 I HA 0.132 4.294 4.170 -0.014 0.000 0.288 256 I C 1.192 177.334 176.117 0.041 0.000 1.051 256 I CA -0.105 61.135 61.300 -0.100 0.000 1.375 256 I CB 0.812 38.711 38.000 -0.169 0.000 1.407 256 I HN 0.286 nan 8.210 nan 0.000 0.516 257 H N 3.481 122.595 119.070 0.074 0.000 2.563 257 H HA 0.343 4.890 4.556 -0.015 0.000 0.264 257 H C 0.172 175.527 175.328 0.045 0.000 0.957 257 H CA -0.055 56.029 56.048 0.061 0.000 1.173 257 H CB 0.617 30.400 29.762 0.036 0.000 1.420 257 H HN 0.587 nan 8.280 nan 0.000 0.551 258 S N -0.963 114.815 115.700 0.130 0.000 2.716 258 S HA 0.281 4.743 4.470 -0.014 0.000 0.277 258 S C -1.157 173.451 174.600 0.015 0.000 0.874 258 S CA -0.756 57.483 58.200 0.066 0.000 1.049 258 S CB 0.545 63.785 63.200 0.067 0.000 1.319 258 S HN 0.136 nan 8.310 nan 0.000 0.457 259 M N 1.059 120.644 119.600 -0.026 0.000 2.744 259 M HA 0.795 5.267 4.480 -0.014 0.000 0.283 259 M C -1.466 174.776 176.300 -0.096 0.000 1.275 259 M CA -0.936 54.332 55.300 -0.052 0.000 0.796 259 M CB 1.953 34.512 32.600 -0.068 0.000 1.739 259 M HN 0.337 nan 8.290 nan 0.000 0.454 260 V N 0.853 120.712 119.914 -0.092 0.000 2.623 260 V HA 0.499 4.610 4.120 -0.014 0.000 0.304 260 V C -0.827 175.161 176.094 -0.177 0.000 1.054 260 V CA -0.660 61.522 62.300 -0.196 0.000 0.882 260 V CB 2.094 33.754 31.823 -0.272 0.000 1.002 260 V HN 0.722 nan 8.190 nan 0.000 0.424 261 R N 2.622 122.974 120.500 -0.246 0.000 2.349 261 R HA 0.595 4.926 4.340 -0.014 0.000 0.299 261 R C -1.579 174.551 176.300 -0.282 0.000 1.027 261 R CA -0.302 55.707 56.100 -0.153 0.000 0.958 261 R CB 1.016 31.245 30.300 -0.118 0.000 1.047 261 R HN 0.665 nan 8.270 nan 0.000 0.468 262 Y N 0.855 121.118 120.300 -0.062 0.000 2.587 262 Y HA 0.127 4.668 4.550 -0.015 0.000 0.337 262 Y C 1.426 177.299 175.900 -0.044 0.000 1.065 262 Y CA -0.554 57.514 58.100 -0.053 0.000 1.126 262 Y CB 1.717 40.146 38.460 -0.052 0.000 1.279 262 Y HN 0.577 nan 8.280 nan 0.000 0.489 263 Q N 0.370 120.249 119.800 0.132 0.000 2.112 263 Q HA -0.230 4.102 4.340 -0.014 0.000 0.206 263 Q C 0.868 176.897 176.000 0.048 0.000 0.987 263 Q CA 2.123 57.962 55.803 0.061 0.000 0.858 263 Q CB -0.167 28.602 28.738 0.051 0.000 0.905 263 Q HN 0.821 nan 8.270 nan 0.000 0.420 264 D N -1.975 118.459 120.400 0.057 0.000 2.363 264 D HA 0.036 4.668 4.640 -0.014 0.000 0.226 264 D C 1.052 177.361 176.300 0.015 0.000 1.020 264 D CA 0.903 54.916 54.000 0.022 0.000 0.892 264 D CB 0.190 40.990 40.800 -0.000 0.000 0.900 264 D HN 0.346 nan 8.370 nan 0.000 0.531 265 G N -0.765 108.055 108.800 0.033 0.000 2.259 265 G HA2 -0.266 3.686 3.960 -0.014 0.000 0.217 265 G HA3 -0.266 3.686 3.960 -0.014 0.000 0.217 265 G C 0.503 175.415 174.900 0.021 0.000 1.001 265 G CA 0.041 45.151 45.100 0.016 0.000 0.627 265 G HN 0.408 nan 8.290 nan 0.000 0.501 266 S N -0.260 115.458 115.700 0.029 0.000 2.573 266 S HA 0.488 4.949 4.470 -0.014 0.000 0.277 266 S C 0.199 174.855 174.600 0.093 0.000 1.346 266 S CA 0.303 58.511 58.200 0.014 0.000 1.034 266 S CB 2.090 65.247 63.200 -0.071 0.000 0.879 266 S HN 0.936 nan 8.310 nan 0.000 0.528 267 V N 3.601 123.543 119.914 0.048 0.000 2.482 267 V HA 0.364 4.476 4.120 -0.014 0.000 0.295 267 V C -0.426 175.696 176.094 0.046 0.000 1.026 267 V CA -0.553 61.782 62.300 0.058 0.000 0.856 267 V CB 1.263 33.066 31.823 -0.034 0.000 1.001 267 V HN 0.686 nan 8.190 nan 0.000 0.424 268 L N 4.280 125.572 121.223 0.116 0.000 2.309 268 L HA 0.919 5.250 4.340 -0.014 0.000 0.282 268 L C 0.310 177.198 176.870 0.030 0.000 1.036 268 L CA -0.245 54.635 54.840 0.067 0.000 0.806 268 L CB 1.722 43.856 42.059 0.125 0.000 1.220 268 L HN 0.771 nan 8.230 nan 0.000 0.429 269 A N 2.997 125.822 122.820 0.009 0.000 2.532 269 A HA 0.687 4.999 4.320 -0.014 0.000 0.290 269 A C -1.466 176.125 177.584 0.012 0.000 1.143 269 A CA -0.539 51.498 52.037 -0.001 0.000 0.728 269 A CB 2.336 21.324 19.000 -0.019 0.000 1.317 269 A HN 0.578 nan 8.150 nan 0.000 0.414 270 Q N 0.926 120.732 119.800 0.011 0.000 2.337 270 Q HA 0.661 4.993 4.340 -0.014 0.000 0.270 270 Q C -1.910 174.053 176.000 -0.062 0.000 1.043 270 Q CA -0.393 55.421 55.803 0.018 0.000 0.794 270 Q CB 1.466 30.238 28.738 0.057 0.000 1.281 270 Q HN 0.735 nan 8.270 nan 0.000 0.446 271 L N 1.252 122.431 121.223 -0.072 0.000 2.350 271 L HA 0.983 5.315 4.340 -0.014 0.000 0.260 271 L C 0.266 177.033 176.870 -0.172 0.000 1.015 271 L CA -0.927 53.778 54.840 -0.226 0.000 0.821 271 L CB 2.227 44.264 42.059 -0.036 0.000 1.370 271 L HN 0.847 nan 8.230 nan 0.000 0.416 272 G N 0.171 108.813 108.800 -0.263 0.000 2.317 272 G HA2 0.192 4.144 3.960 -0.014 0.000 0.293 272 G HA3 0.192 4.144 3.960 -0.014 0.000 0.293 272 G C -1.748 173.186 174.900 0.056 0.000 1.287 272 G CA -0.665 44.423 45.100 -0.020 0.000 0.850 272 G HN 0.405 nan 8.290 nan 0.000 0.515 273 E N 0.962 121.223 120.200 0.103 0.000 2.349 273 E HA 0.263 4.604 4.350 -0.014 0.000 0.265 273 E C -1.298 175.384 176.600 0.137 0.000 1.064 273 E CA -1.413 55.038 56.400 0.085 0.000 0.886 273 E CB 2.003 31.728 29.700 0.042 0.000 1.036 273 E HN 0.269 nan 8.360 nan 0.000 0.413 274 P HA -0.182 nan 4.420 nan 0.000 0.220 274 P C 0.327 177.617 177.300 -0.016 0.000 1.144 274 P CA 0.714 63.826 63.100 0.019 0.000 0.800 274 P CB 0.158 31.861 31.700 0.006 0.000 0.772 275 D N 0.078 120.487 120.400 0.015 0.000 2.658 275 D HA -0.106 4.525 4.640 -0.014 0.000 0.230 275 D C 1.321 177.620 176.300 -0.001 0.000 1.118 275 D CA 0.367 54.375 54.000 0.014 0.000 0.848 275 D CB 0.521 41.343 40.800 0.037 0.000 1.160 275 D HN -0.136 nan 8.370 nan 0.000 0.497 276 M N 3.930 123.523 119.600 -0.011 0.000 2.419 276 M HA -0.035 4.436 4.480 -0.014 0.000 0.264 276 M C 1.796 178.097 176.300 0.003 0.000 1.082 276 M CA 0.814 56.101 55.300 -0.021 0.000 1.119 276 M CB -0.375 32.208 32.600 -0.029 0.000 1.398 276 M HN 0.430 nan 8.290 nan 0.000 0.453 277 R N -0.979 119.534 120.500 0.022 0.000 2.249 277 R HA -0.100 4.231 4.340 -0.014 0.000 0.230 277 R C 1.929 178.268 176.300 0.065 0.000 1.121 277 R CA 1.370 57.495 56.100 0.041 0.000 0.997 277 R CB -0.429 29.908 30.300 0.062 0.000 0.867 277 R HN 0.345 nan 8.270 nan 0.000 0.465 278 T N 1.188 115.784 114.554 0.070 0.000 2.698 278 T HA -0.041 4.301 4.350 -0.014 0.000 0.260 278 T C -1.037 173.733 174.700 0.116 0.000 1.044 278 T CA 1.017 63.178 62.100 0.102 0.000 1.149 278 T CB -0.803 68.129 68.868 0.107 0.000 0.864 278 T HN 0.229 nan 8.240 nan 0.000 0.419 279 P HA 0.014 nan 4.420 nan 0.000 0.218 279 P C 1.534 178.892 177.300 0.096 0.000 1.149 279 P CA 1.057 64.208 63.100 0.085 0.000 0.817 279 P CB -0.219 31.491 31.700 0.016 0.000 0.785 280 I N 0.225 120.820 120.570 0.042 0.000 2.179 280 I HA -0.210 3.951 4.170 -0.014 0.000 0.242 280 I C 2.589 178.710 176.117 0.007 0.000 1.088 280 I CA 1.540 62.839 61.300 -0.001 0.000 1.357 280 I CB -0.773 37.208 38.000 -0.031 0.000 1.051 280 I HN -0.080 nan 8.210 nan 0.000 0.409 281 A N -0.202 122.655 122.820 0.060 0.000 2.015 281 A HA -0.255 4.057 4.320 -0.014 0.000 0.219 281 A C 2.303 179.972 177.584 0.141 0.000 1.163 281 A CA 1.468 53.561 52.037 0.093 0.000 0.646 281 A CB -0.971 18.113 19.000 0.139 0.000 0.806 281 A HN 0.562 nan 8.150 nan 0.000 0.448 282 H N 0.866 119.993 119.070 0.095 0.000 2.326 282 H HA -0.135 4.411 4.556 -0.016 0.000 0.301 282 H C 2.221 177.644 175.328 0.158 0.000 1.081 282 H CA 2.459 58.595 56.048 0.146 0.000 1.334 282 H CB -0.354 29.491 29.762 0.139 0.000 1.385 282 H HN 0.538 nan 8.280 nan 0.000 0.504 283 T N -1.090 113.397 114.554 -0.112 0.000 2.777 283 T HA -0.117 4.224 4.350 -0.014 0.000 0.266 283 T C 2.380 177.030 174.700 -0.083 0.000 1.040 283 T CA 1.462 63.432 62.100 -0.216 0.000 1.141 283 T CB -0.464 68.305 68.868 -0.165 0.000 0.868 283 T HN 0.249 nan 8.240 nan 0.000 0.444 284 M N 1.198 120.762 119.600 -0.060 0.000 2.099 284 M HA 0.101 4.572 4.480 -0.014 0.000 0.262 284 M C 2.935 179.371 176.300 0.227 0.000 1.067 284 M CA 1.888 57.147 55.300 -0.068 0.000 1.124 284 M CB -0.475 31.893 32.600 -0.386 0.000 1.353 284 M HN 0.491 nan 8.290 nan 0.000 0.410 285 A N -0.835 122.135 122.820 0.250 0.000 2.016 285 A HA -0.104 4.207 4.320 -0.014 0.000 0.217 285 A C 0.605 178.284 177.584 0.158 0.000 1.162 285 A CA -0.151 52.038 52.037 0.252 0.000 0.662 285 A CB -0.797 18.310 19.000 0.178 0.000 0.812 285 A HN 0.642 nan 8.150 nan 0.000 0.450 286 W N 2.306 123.548 121.300 -0.096 0.000 2.560 286 W HA -0.005 4.649 4.660 -0.009 0.000 0.335 286 W C -1.594 174.928 176.519 0.005 0.000 1.147 286 W CA 0.066 57.347 57.345 -0.106 0.000 1.277 286 W CB 0.616 29.947 29.460 -0.215 0.000 1.152 286 W HN 0.170 nan 8.180 nan 0.000 0.561 287 P HA -0.015 nan 4.420 nan 0.000 0.255 287 P C -0.597 176.517 177.300 -0.310 0.000 1.357 287 P CA 0.588 63.124 63.100 -0.940 0.000 0.839 287 P CB 0.019 31.102 31.700 -1.028 0.000 1.356 288 N N 0.760 119.374 118.700 -0.142 0.000 2.938 288 N HA 0.435 5.167 4.740 -0.014 0.000 0.335 288 N C 0.340 175.863 175.510 0.021 0.000 1.358 288 N CA -0.596 52.417 53.050 -0.062 0.000 0.812 288 N CB 1.030 39.460 38.487 -0.095 0.000 1.233 288 N HN -0.093 nan 8.380 nan 0.000 0.593 289 R N -0.201 120.313 120.500 0.023 0.000 2.799 289 R HA 0.698 5.029 4.340 -0.014 0.000 0.270 289 R C -0.749 175.584 176.300 0.054 0.000 1.010 289 R CA -0.739 55.409 56.100 0.080 0.000 0.916 289 R CB 1.556 31.920 30.300 0.105 0.000 1.228 289 R HN 0.519 nan 8.270 nan 0.000 0.469 290 V N -1.729 118.254 119.914 0.115 0.000 3.202 290 V HA 0.578 4.689 4.120 -0.014 0.000 0.306 290 V C -0.939 175.248 176.094 0.155 0.000 1.283 290 V CA -1.370 61.014 62.300 0.139 0.000 1.065 290 V CB 2.201 34.164 31.823 0.233 0.000 1.079 290 V HN 0.679 nan 8.190 nan 0.000 0.448 291 N N 0.998 119.794 118.700 0.160 0.000 2.472 291 N HA 0.525 5.257 4.740 -0.014 0.000 0.277 291 N C 0.873 176.490 175.510 0.179 0.000 1.081 291 N CA 0.085 53.215 53.050 0.134 0.000 0.973 291 N CB 1.632 40.169 38.487 0.083 0.000 1.105 291 N HN 0.890 nan 8.380 nan 0.000 0.470 292 S N 0.428 116.227 115.700 0.164 0.000 2.470 292 S HA 0.242 4.704 4.470 -0.014 0.000 0.222 292 S C 1.414 176.155 174.600 0.236 0.000 1.024 292 S CA 0.223 58.535 58.200 0.188 0.000 0.931 292 S CB 0.063 63.348 63.200 0.141 0.000 0.791 292 S HN 0.846 nan 8.310 nan 0.000 0.513 293 G N 0.674 109.567 108.800 0.155 0.000 2.163 293 G HA2 -0.186 3.766 3.960 -0.014 0.000 0.213 293 G HA3 -0.186 3.766 3.960 -0.014 0.000 0.213 293 G C -0.050 174.907 174.900 0.095 0.000 0.991 293 G CA -0.153 45.014 45.100 0.112 0.000 0.653 293 G HN 0.589 nan 8.290 nan 0.000 0.518 294 V N 1.324 121.293 119.914 0.092 0.000 2.649 294 V HA 0.416 4.527 4.120 -0.014 0.000 0.292 294 V C 1.127 177.256 176.094 0.059 0.000 1.055 294 V CA -0.123 62.222 62.300 0.075 0.000 1.023 294 V CB 1.640 33.511 31.823 0.080 0.000 0.992 294 V HN 0.529 nan 8.190 nan 0.000 0.480 295 K N 5.236 125.664 120.400 0.047 0.000 2.451 295 K HA 0.161 4.473 4.320 -0.014 0.000 0.280 295 K C -2.419 174.203 176.600 0.036 0.000 1.020 295 K CA -0.929 55.379 56.287 0.036 0.000 1.008 295 K CB 0.418 32.933 32.500 0.025 0.000 0.917 295 K HN 0.404 nan 8.250 nan 0.000 0.478 296 P HA -0.034 nan 4.420 nan 0.000 0.267 296 P C -0.506 176.811 177.300 0.030 0.000 1.205 296 P CA -0.224 62.907 63.100 0.052 0.000 0.765 296 P CB 0.507 32.244 31.700 0.062 0.000 0.828 297 L N 3.431 124.661 121.223 0.011 0.000 2.540 297 L HA -0.024 4.307 4.340 -0.014 0.000 0.276 297 L C 0.620 177.451 176.870 -0.065 0.000 1.212 297 L CA 0.740 55.511 54.840 -0.115 0.000 0.893 297 L CB 0.205 42.089 42.059 -0.291 0.000 1.138 297 L HN 0.404 nan 8.230 nan 0.000 0.491 298 D N 4.664 125.003 120.400 -0.103 0.000 2.485 298 D HA 0.082 4.713 4.640 -0.014 0.000 0.229 298 D C 0.713 176.992 176.300 -0.036 0.000 1.101 298 D CA -0.376 53.623 54.000 -0.002 0.000 0.906 298 D CB 0.453 41.252 40.800 -0.002 0.000 1.019 298 D HN 0.308 nan 8.370 nan 0.000 0.516 299 F N 0.960 120.916 119.950 0.011 0.000 2.664 299 F HA -0.120 4.399 4.527 -0.015 0.000 0.297 299 F C 2.286 178.092 175.800 0.010 0.000 1.164 299 F CA 0.332 58.339 58.000 0.010 0.000 1.472 299 F CB -0.087 38.919 39.000 0.009 0.000 1.108 299 F HN 0.453 nan 8.300 nan 0.000 0.596 300 C N -0.737 118.648 119.300 0.141 0.000 2.518 300 C HA 0.008 4.459 4.460 -0.014 0.000 0.283 300 C C 1.639 176.655 174.990 0.044 0.000 1.351 300 C CA 0.040 59.111 59.018 0.088 0.000 1.745 300 C CB -0.622 27.161 27.740 0.071 0.000 2.107 300 C HN 0.199 nan 8.230 nan 0.000 0.502 301 K N 0.980 121.392 120.400 0.019 0.000 3.165 301 K HA 0.350 4.661 4.320 -0.014 0.000 0.259 301 K C -0.908 175.676 176.600 -0.026 0.000 1.282 301 K CA 0.042 56.327 56.287 -0.003 0.000 1.259 301 K CB -0.037 32.458 32.500 -0.008 0.000 1.546 301 K HN 0.225 nan 8.250 nan 0.000 0.384 302 L N -0.119 121.093 121.223 -0.019 0.000 2.323 302 L HA 0.331 4.662 4.340 -0.014 0.000 0.265 302 L C 0.143 177.002 176.870 -0.019 0.000 1.012 302 L CA -0.469 54.350 54.840 -0.036 0.000 0.820 302 L CB 2.022 44.053 42.059 -0.047 0.000 1.334 302 L HN -0.000 nan 8.230 nan 0.000 0.427 303 S N 0.478 116.158 115.700 -0.033 0.000 2.610 303 S HA 0.701 5.163 4.470 -0.014 0.000 0.273 303 S C -0.048 174.540 174.600 -0.020 0.000 1.274 303 S CA -0.550 57.630 58.200 -0.033 0.000 1.023 303 S CB 1.325 64.491 63.200 -0.057 0.000 0.962 303 S HN 0.768 nan 8.310 nan 0.000 0.523 304 A N 2.283 125.094 122.820 -0.015 0.000 2.531 304 A HA 0.269 4.581 4.320 -0.014 0.000 0.236 304 A C -0.086 177.483 177.584 -0.025 0.000 1.062 304 A CA -0.022 52.014 52.037 -0.002 0.000 0.760 304 A CB -0.422 18.576 19.000 -0.003 0.000 0.995 304 A HN 0.771 nan 8.150 nan 0.000 0.501 305 L N 2.897 124.123 121.223 0.004 0.000 2.265 305 L HA 0.467 4.798 4.340 -0.014 0.000 0.288 305 L C 0.688 177.429 176.870 -0.214 0.000 1.058 305 L CA -0.324 54.490 54.840 -0.043 0.000 0.809 305 L CB 0.965 43.075 42.059 0.085 0.000 1.179 305 L HN 0.900 nan 8.230 nan 0.000 0.429 306 T N -0.904 113.407 114.554 -0.404 0.000 2.916 306 T HA 0.801 5.142 4.350 -0.014 0.000 0.292 306 T C -0.650 173.571 174.700 -0.798 0.000 1.055 306 T CA -0.672 61.177 62.100 -0.418 0.000 1.009 306 T CB 1.887 70.656 68.868 -0.165 0.000 1.118 306 T HN 0.183 nan 8.240 nan 0.000 0.497 307 F N -0.328 119.681 119.950 0.099 0.000 2.643 307 F HA 0.903 5.422 4.527 -0.014 0.000 0.314 307 F C 0.090 175.915 175.800 0.042 0.000 1.096 307 F CA -0.960 57.089 58.000 0.082 0.000 0.953 307 F CB 2.142 41.168 39.000 0.043 0.000 1.345 307 F HN 1.115 nan 8.300 nan 0.000 0.468 308 A N 0.406 123.352 122.820 0.210 0.000 2.583 308 A HA 0.795 5.107 4.320 -0.014 0.000 0.292 308 A C -1.625 176.002 177.584 0.072 0.000 1.045 308 A CA -0.485 51.620 52.037 0.113 0.000 0.672 308 A CB 0.490 19.532 19.000 0.070 0.000 1.283 308 A HN 1.414 nan 8.150 nan 0.000 0.419 309 A N 1.773 124.614 122.820 0.035 0.000 2.407 309 A HA 0.701 5.012 4.320 -0.014 0.000 0.248 309 A C -2.127 175.423 177.584 -0.057 0.000 1.082 309 A CA -1.009 51.021 52.037 -0.012 0.000 0.785 309 A CB -0.457 18.534 19.000 -0.015 0.000 1.020 309 A HN 0.621 nan 8.150 nan 0.000 0.489 310 P HA 0.208 nan 4.420 nan 0.000 0.285 310 P C -1.238 175.876 177.300 -0.309 0.000 1.259 310 P CA -0.224 62.754 63.100 -0.204 0.000 0.794 310 P CB 1.131 32.622 31.700 -0.349 0.000 0.940 311 D N 1.962 122.325 120.400 -0.061 0.000 2.339 311 D HA 0.068 4.699 4.640 -0.014 0.000 0.241 311 D C 0.467 176.726 176.300 -0.068 0.000 1.183 311 D CA -0.384 53.566 54.000 -0.084 0.000 0.859 311 D CB 0.097 40.883 40.800 -0.023 0.000 1.067 311 D HN 0.271 nan 8.370 nan 0.000 0.484 312 Y N 1.562 121.924 120.300 0.103 0.000 2.571 312 Y HA -0.071 4.471 4.550 -0.015 0.000 0.294 312 Y C 1.621 177.543 175.900 0.037 0.000 1.141 312 Y CA 0.190 58.342 58.100 0.086 0.000 1.308 312 Y CB 0.374 38.860 38.460 0.043 0.000 1.002 312 Y HN 0.422 nan 8.280 nan 0.000 0.551 313 D N -0.204 120.259 120.400 0.106 0.000 2.277 313 D HA -0.097 4.535 4.640 -0.014 0.000 0.208 313 D C 2.002 178.282 176.300 -0.033 0.000 0.962 313 D CA 0.802 54.826 54.000 0.039 0.000 0.865 313 D CB -0.056 40.753 40.800 0.015 0.000 0.939 313 D HN 0.342 nan 8.370 nan 0.000 0.510 314 R N -0.376 120.048 120.500 -0.127 0.000 2.237 314 R HA -0.004 4.327 4.340 -0.014 0.000 0.195 314 R C -0.124 175.848 176.300 -0.547 0.000 0.956 314 R CA 0.280 56.148 56.100 -0.386 0.000 1.029 314 R CB 0.418 30.350 30.300 -0.614 0.000 0.972 314 R HN 0.082 nan 8.270 nan 0.000 0.493 315 Y N -0.622 119.725 120.300 0.078 0.000 2.592 315 Y HA 0.370 4.912 4.550 -0.014 0.000 0.354 315 Y C -2.142 173.843 175.900 0.141 0.000 1.063 315 Y CA -2.254 55.903 58.100 0.096 0.000 1.205 315 Y CB 1.926 40.425 38.460 0.066 0.000 1.106 315 Y HN 0.044 nan 8.280 nan 0.000 0.649 316 P HA -0.100 nan 4.420 nan 0.000 0.219 316 P C 1.141 178.493 177.300 0.087 0.000 1.150 316 P CA 1.226 64.396 63.100 0.116 0.000 0.814 316 P CB 0.355 32.080 31.700 0.042 0.000 0.787 317 C N -1.201 118.152 119.300 0.088 0.000 2.419 317 C HA -0.053 4.399 4.460 -0.014 0.000 0.281 317 C C 2.601 177.630 174.990 0.064 0.000 1.336 317 C CA 0.514 59.565 59.018 0.055 0.000 1.770 317 C CB -1.879 25.887 27.740 0.044 0.000 1.929 317 C HN 0.230 nan 8.230 nan 0.000 0.509 318 L N 0.592 121.891 121.223 0.127 0.000 2.044 318 L HA -0.103 4.228 4.340 -0.014 0.000 0.205 318 L C 2.632 179.493 176.870 -0.016 0.000 1.075 318 L CA 1.505 56.410 54.840 0.109 0.000 0.747 318 L CB -0.409 41.799 42.059 0.250 0.000 0.903 318 L HN 0.153 nan 8.230 nan 0.000 0.435 319 K N 0.351 120.721 120.400 -0.049 0.000 2.057 319 K HA -0.197 4.115 4.320 -0.014 0.000 0.207 319 K C 1.985 178.469 176.600 -0.193 0.000 1.049 319 K CA 1.494 57.576 56.287 -0.342 0.000 0.931 319 K CB -0.576 31.700 32.500 -0.373 0.000 0.714 319 K HN 0.250 nan 8.250 nan 0.000 0.440 320 L N -0.277 120.896 121.223 -0.084 0.000 2.017 320 L HA -0.174 4.157 4.340 -0.014 0.000 0.208 320 L C 2.117 178.971 176.870 -0.027 0.000 1.073 320 L CA 1.649 56.462 54.840 -0.046 0.000 0.745 320 L CB -0.494 41.555 42.059 -0.016 0.000 0.894 320 L HN 0.310 nan 8.230 nan 0.000 0.432 321 A N -0.605 122.205 122.820 -0.016 0.000 1.972 321 A HA -0.231 4.081 4.320 -0.014 0.000 0.219 321 A C 2.171 179.779 177.584 0.039 0.000 1.169 321 A CA 1.766 53.826 52.037 0.038 0.000 0.635 321 A CB -0.408 18.627 19.000 0.059 0.000 0.810 321 A HN 0.495 nan 8.150 nan 0.000 0.446 322 M N -1.049 118.459 119.600 -0.153 0.000 2.156 322 M HA -0.113 4.359 4.480 -0.014 0.000 0.264 322 M C 1.987 178.270 176.300 -0.028 0.000 1.067 322 M CA 1.523 56.650 55.300 -0.288 0.000 1.131 322 M CB -0.387 31.840 32.600 -0.622 0.000 1.368 322 M HN 0.468 nan 8.290 nan 0.000 0.416 323 E N 0.756 120.923 120.200 -0.055 0.000 2.072 323 E HA -0.089 4.252 4.350 -0.014 0.000 0.190 323 E C 2.138 178.770 176.600 0.052 0.000 0.982 323 E CA 1.106 57.501 56.400 -0.009 0.000 0.803 323 E CB -0.186 29.487 29.700 -0.046 0.000 0.755 323 E HN 0.474 nan 8.360 nan 0.000 0.453 324 A N 1.065 123.920 122.820 0.059 0.000 1.940 324 A HA -0.209 4.103 4.320 -0.014 0.000 0.219 324 A C 1.969 179.617 177.584 0.106 0.000 1.176 324 A CA 1.109 53.188 52.037 0.070 0.000 0.631 324 A CB -0.764 18.277 19.000 0.068 0.000 0.814 324 A HN 0.336 nan 8.150 nan 0.000 0.446 325 F N 0.823 120.811 119.950 0.063 0.000 2.134 325 F HA -0.157 4.361 4.527 -0.014 0.000 0.299 325 F C 2.240 178.058 175.800 0.031 0.000 1.097 325 F CA 1.975 60.019 58.000 0.072 0.000 1.264 325 F CB 0.060 39.125 39.000 0.108 0.000 1.001 325 F HN 0.208 nan 8.300 nan 0.000 0.479 326 E N 0.174 120.516 120.200 0.237 0.000 2.150 326 E HA -0.221 4.121 4.350 -0.014 0.000 0.193 326 E C 2.081 178.699 176.600 0.029 0.000 0.985 326 E CA 1.171 57.654 56.400 0.137 0.000 0.814 326 E CB -0.495 29.274 29.700 0.114 0.000 0.752 326 E HN 0.627 nan 8.360 nan 0.000 0.466 327 Q N -0.322 119.486 119.800 0.013 0.000 2.311 327 Q HA 0.141 4.472 4.340 -0.014 0.000 0.203 327 Q C 0.600 176.581 176.000 -0.032 0.000 0.954 327 Q CA 0.701 56.500 55.803 -0.006 0.000 0.885 327 Q CB 0.475 29.214 28.738 0.002 0.000 0.963 327 Q HN 0.237 nan 8.270 nan 0.000 0.471 328 G N -0.582 108.170 108.800 -0.080 0.000 2.406 328 G HA2 -0.152 3.800 3.960 -0.014 0.000 0.680 328 G HA3 -0.152 3.800 3.960 -0.014 0.000 0.680 328 G C -0.446 174.411 174.900 -0.071 0.000 1.338 328 G CA -0.787 44.265 45.100 -0.081 0.000 0.941 328 G HN -0.097 nan 8.290 nan 0.000 0.633 329 Q N -0.418 119.356 119.800 -0.044 0.000 2.364 329 Q HA -0.026 4.305 4.340 -0.014 0.000 0.209 329 Q C 2.808 178.786 176.000 -0.038 0.000 0.977 329 Q CA 2.172 57.952 55.803 -0.039 0.000 0.885 329 Q CB -0.435 28.258 28.738 -0.074 0.000 0.941 329 Q HN 1.041 nan 8.270 nan 0.000 0.464 330 A N 0.371 123.172 122.820 -0.031 0.000 1.897 330 A HA 0.029 4.341 4.320 -0.014 0.000 0.215 330 A C 2.249 179.824 177.584 -0.016 0.000 1.181 330 A CA 1.492 53.514 52.037 -0.024 0.000 0.620 330 A CB -0.483 18.505 19.000 -0.020 0.000 0.821 330 A HN 0.339 nan 8.150 nan 0.000 0.443 331 A N -0.226 122.586 122.820 -0.013 0.000 1.930 331 A HA -0.052 4.260 4.320 -0.014 0.000 0.217 331 A C 2.392 179.982 177.584 0.010 0.000 1.175 331 A CA 2.316 54.351 52.037 -0.002 0.000 0.627 331 A CB -1.196 17.803 19.000 -0.001 0.000 0.815 331 A HN 0.721 nan 8.150 nan 0.000 0.443 332 T N -3.943 110.620 114.554 0.015 0.000 2.985 332 T HA -0.060 4.282 4.350 -0.014 0.000 0.266 332 T C 1.665 176.380 174.700 0.025 0.000 1.076 332 T CA 1.796 63.922 62.100 0.044 0.000 1.135 332 T CB -0.630 68.291 68.868 0.088 0.000 0.890 332 T HN 0.264 nan 8.240 nan 0.000 0.480 333 T N 1.687 116.241 114.554 -0.001 0.000 2.985 333 T HA 0.300 4.641 4.350 -0.014 0.000 0.266 333 T C 2.343 177.040 174.700 -0.007 0.000 1.076 333 T CA 0.877 62.968 62.100 -0.015 0.000 1.135 333 T CB -0.456 68.393 68.868 -0.032 0.000 0.890 333 T HN 0.588 nan 8.240 nan 0.000 0.480 334 A N 0.855 123.673 122.820 -0.002 0.000 1.975 334 A HA 0.261 4.573 4.320 -0.014 0.000 0.215 334 A C 2.209 179.797 177.584 0.006 0.000 1.170 334 A CA 0.470 52.507 52.037 -0.000 0.000 0.656 334 A CB -0.578 18.421 19.000 -0.001 0.000 0.821 334 A HN 0.420 nan 8.150 nan 0.000 0.449 335 L N -0.138 121.093 121.223 0.013 0.000 2.027 335 L HA -0.200 4.131 4.340 -0.014 0.000 0.206 335 L C 2.449 179.331 176.870 0.019 0.000 1.074 335 L CA 2.138 56.990 54.840 0.019 0.000 0.745 335 L CB -0.419 41.660 42.059 0.034 0.000 0.898 335 L HN 0.574 nan 8.230 nan 0.000 0.433 336 N N -0.034 118.679 118.700 0.021 0.000 2.120 336 N HA -0.170 4.561 4.740 -0.014 0.000 0.188 336 N C 1.734 177.251 175.510 0.012 0.000 1.024 336 N CA 1.745 54.807 53.050 0.019 0.000 0.852 336 N CB -0.049 38.446 38.487 0.013 0.000 1.003 336 N HN 0.357 nan 8.380 nan 0.000 0.424 337 A N 0.595 123.419 122.820 0.006 0.000 1.835 337 A HA 0.035 4.347 4.320 -0.014 0.000 0.215 337 A C 2.408 179.997 177.584 0.008 0.000 1.199 337 A CA 2.173 54.213 52.037 0.005 0.000 0.615 337 A CB -1.580 17.420 19.000 0.000 0.000 0.838 337 A HN 0.447 nan 8.150 nan 0.000 0.444 338 A N -0.066 122.758 122.820 0.006 0.000 1.948 338 A HA -0.283 4.028 4.320 -0.014 0.000 0.220 338 A C 1.943 179.532 177.584 0.008 0.000 1.177 338 A CA 2.421 54.461 52.037 0.006 0.000 0.636 338 A CB -0.908 18.093 19.000 0.002 0.000 0.815 338 A HN 0.675 nan 8.150 nan 0.000 0.449 339 N N -0.245 118.460 118.700 0.010 0.000 2.244 339 N HA -0.127 4.604 4.740 -0.014 0.000 0.183 339 N C 1.656 177.180 175.510 0.024 0.000 1.016 339 N CA 1.496 54.552 53.050 0.011 0.000 0.866 339 N CB -0.168 38.327 38.487 0.012 0.000 0.980 339 N HN 0.601 nan 8.380 nan 0.000 0.430 340 E N -0.087 120.128 120.200 0.024 0.000 2.150 340 E HA -0.130 4.211 4.350 -0.014 0.000 0.193 340 E C 1.560 178.182 176.600 0.036 0.000 0.985 340 E CA 0.601 57.020 56.400 0.031 0.000 0.814 340 E CB 0.076 29.789 29.700 0.023 0.000 0.752 340 E HN 0.444 nan 8.360 nan 0.000 0.466 341 I N 1.751 122.338 120.570 0.029 0.000 2.133 341 I HA -0.205 3.957 4.170 -0.014 0.000 0.238 341 I C 2.968 179.111 176.117 0.042 0.000 1.074 341 I CA 1.880 63.198 61.300 0.029 0.000 1.342 341 I CB -1.767 36.244 38.000 0.020 0.000 1.053 341 I HN 0.192 nan 8.210 nan 0.000 0.404 342 T N -0.570 114.007 114.554 0.038 0.000 2.746 342 T HA -0.101 4.241 4.350 -0.014 0.000 0.267 342 T C 2.040 176.801 174.700 0.102 0.000 1.039 342 T CA 1.447 63.576 62.100 0.049 0.000 1.142 342 T CB -1.075 67.799 68.868 0.010 0.000 0.866 342 T HN 0.076 nan 8.240 nan 0.000 0.444 343 V N 2.402 122.376 119.914 0.100 0.000 2.287 343 V HA -0.097 4.014 4.120 -0.014 0.000 0.248 343 V C 3.298 179.534 176.094 0.236 0.000 1.053 343 V CA 1.807 64.220 62.300 0.188 0.000 1.027 343 V CB -1.470 30.435 31.823 0.136 0.000 0.646 343 V HN 0.722 nan 8.190 nan 0.000 0.447 344 A N -0.312 122.585 122.820 0.129 0.000 1.972 344 A HA -0.074 4.237 4.320 -0.014 0.000 0.219 344 A C 2.390 180.012 177.584 0.065 0.000 1.169 344 A CA 1.963 54.050 52.037 0.083 0.000 0.635 344 A CB -0.655 18.376 19.000 0.051 0.000 0.810 344 A HN 0.574 nan 8.150 nan 0.000 0.446 345 A N -0.725 122.147 122.820 0.085 0.000 1.898 345 A HA -0.000 4.311 4.320 -0.014 0.000 0.216 345 A C 2.030 179.665 177.584 0.085 0.000 1.181 345 A CA 1.564 53.642 52.037 0.069 0.000 0.620 345 A CB -0.744 18.298 19.000 0.071 0.000 0.819 345 A HN 0.882 nan 8.150 nan 0.000 0.442 346 F N 0.645 120.613 119.950 0.030 0.000 2.171 346 F HA -0.101 4.418 4.527 -0.014 0.000 0.300 346 F C 1.709 177.553 175.800 0.073 0.000 1.090 346 F CA 1.553 59.586 58.000 0.054 0.000 1.293 346 F CB -0.387 38.651 39.000 0.063 0.000 1.013 346 F HN 0.120 nan 8.300 nan 0.000 0.486 347 L N 0.241 121.235 121.223 -0.382 0.000 2.131 347 L HA -0.137 4.194 4.340 -0.014 0.000 0.210 347 L C 2.657 179.371 176.870 -0.259 0.000 1.092 347 L CA 1.146 55.739 54.840 -0.412 0.000 0.759 347 L CB -0.931 41.070 42.059 -0.097 0.000 0.903 347 L HN 0.339 nan 8.230 nan 0.000 0.435 348 A N -1.366 121.366 122.820 -0.147 0.000 2.178 348 A HA -0.023 4.289 4.320 -0.014 0.000 0.211 348 A C 0.946 178.475 177.584 -0.092 0.000 1.157 348 A CA 0.166 52.148 52.037 -0.091 0.000 0.780 348 A CB 0.029 19.004 19.000 -0.042 0.000 0.828 348 A HN 0.541 nan 8.150 nan 0.000 0.476 349 Q N -1.779 117.948 119.800 -0.122 0.000 2.454 349 Q HA -0.202 4.130 4.340 -0.014 0.000 0.281 349 Q C 0.260 176.249 176.000 -0.019 0.000 1.233 349 Q CA 0.901 56.657 55.803 -0.079 0.000 0.818 349 Q CB -2.177 26.518 28.738 -0.071 0.000 1.200 349 Q HN 0.847 nan 8.270 nan 0.000 0.447 350 Q N -0.146 119.656 119.800 0.003 0.000 2.378 350 Q HA 0.293 4.624 4.340 -0.014 0.000 0.229 350 Q C 0.842 176.868 176.000 0.045 0.000 0.882 350 Q CA 0.945 56.760 55.803 0.021 0.000 0.936 350 Q CB 0.812 29.562 28.738 0.019 0.000 1.092 350 Q HN 0.651 nan 8.270 nan 0.000 0.535 351 I N -2.821 117.797 120.570 0.080 0.000 2.894 351 I HA 0.503 4.664 4.170 -0.014 0.000 0.302 351 I C -0.933 175.300 176.117 0.194 0.000 1.188 351 I CA -1.539 59.826 61.300 0.108 0.000 1.014 351 I CB 1.988 40.046 38.000 0.097 0.000 1.242 351 I HN -0.222 nan 8.210 nan 0.000 0.430 352 R N 1.577 122.172 120.500 0.159 0.000 2.679 352 R HA 0.208 4.539 4.340 -0.014 0.000 0.269 352 R C 0.491 176.930 176.300 0.233 0.000 1.076 352 R CA -0.327 55.897 56.100 0.206 0.000 1.160 352 R CB 0.537 30.905 30.300 0.113 0.000 1.054 352 R HN 0.739 nan 8.270 nan 0.000 0.507 353 F N 1.423 121.449 119.950 0.126 0.000 2.154 353 F HA -0.262 4.256 4.527 -0.014 0.000 0.301 353 F C 2.381 178.060 175.800 -0.202 0.000 1.087 353 F CA 2.249 60.087 58.000 -0.270 0.000 1.274 353 F CB -0.301 38.535 39.000 -0.273 0.000 1.009 353 F HN 0.564 nan 8.300 nan 0.000 0.485 354 T N -1.089 113.387 114.554 -0.130 0.000 3.051 354 T HA -0.127 4.215 4.350 -0.014 0.000 0.269 354 T C 1.460 176.050 174.700 -0.182 0.000 1.127 354 T CA 1.540 63.538 62.100 -0.170 0.000 1.107 354 T CB -0.582 68.286 68.868 -0.000 0.000 0.898 354 T HN 0.315 nan 8.240 nan 0.000 0.517 355 D N 0.621 120.938 120.400 -0.138 0.000 2.323 355 D HA 0.118 4.750 4.640 -0.014 0.000 0.209 355 D C 1.929 178.159 176.300 -0.117 0.000 0.973 355 D CA 0.354 54.304 54.000 -0.084 0.000 0.874 355 D CB -0.002 40.791 40.800 -0.013 0.000 0.930 355 D HN 0.510 nan 8.370 nan 0.000 0.521 356 I N 1.211 121.644 120.570 -0.227 0.000 2.179 356 I HA -0.233 3.928 4.170 -0.014 0.000 0.242 356 I C 2.523 178.540 176.117 -0.167 0.000 1.088 356 I CA 1.032 62.206 61.300 -0.210 0.000 1.357 356 I CB -0.290 37.487 38.000 -0.371 0.000 1.051 356 I HN -0.074 nan 8.210 nan 0.000 0.409 357 A N 0.783 123.477 122.820 -0.209 0.000 1.898 357 A HA -0.060 4.251 4.320 -0.014 0.000 0.216 357 A C 2.525 180.063 177.584 -0.076 0.000 1.181 357 A CA 1.699 53.662 52.037 -0.123 0.000 0.620 357 A CB -0.726 18.203 19.000 -0.118 0.000 0.819 357 A HN 0.431 nan 8.150 nan 0.000 0.442 358 A N -0.516 122.257 122.820 -0.078 0.000 1.929 358 A HA 0.087 4.398 4.320 -0.014 0.000 0.216 358 A C 2.094 179.657 177.584 -0.035 0.000 1.176 358 A CA 1.289 53.298 52.037 -0.047 0.000 0.628 358 A CB -0.449 18.526 19.000 -0.042 0.000 0.816 358 A HN 0.449 nan 8.150 nan 0.000 0.444 359 L N -0.456 120.744 121.223 -0.039 0.000 2.240 359 L HA -0.079 4.253 4.340 -0.014 0.000 0.211 359 L C 2.047 178.904 176.870 -0.021 0.000 1.106 359 L CA 0.487 55.313 54.840 -0.023 0.000 0.793 359 L CB -0.446 41.603 42.059 -0.017 0.000 0.927 359 L HN 0.329 nan 8.230 nan 0.000 0.446 360 N N 0.333 119.016 118.700 -0.029 0.000 2.142 360 N HA -0.160 4.572 4.740 -0.014 0.000 0.186 360 N C 1.895 177.396 175.510 -0.016 0.000 1.023 360 N CA 1.017 54.055 53.050 -0.020 0.000 0.852 360 N CB -0.209 38.263 38.487 -0.024 0.000 0.998 360 N HN 0.263 nan 8.380 nan 0.000 0.424 361 L N 0.604 121.816 121.223 -0.020 0.000 2.042 361 L HA -0.178 4.154 4.340 -0.014 0.000 0.210 361 L C 2.076 178.939 176.870 -0.012 0.000 1.076 361 L CA 1.114 55.944 54.840 -0.016 0.000 0.749 361 L CB -0.243 41.805 42.059 -0.018 0.000 0.893 361 L HN 0.098 nan 8.230 nan 0.000 0.432 362 S N -0.727 114.966 115.700 -0.012 0.000 2.343 362 S HA -0.190 4.271 4.470 -0.014 0.000 0.219 362 S C 1.894 176.490 174.600 -0.007 0.000 1.033 362 S CA 1.490 59.684 58.200 -0.009 0.000 1.014 362 S CB -0.311 62.884 63.200 -0.008 0.000 0.915 362 S HN 0.318 nan 8.310 nan 0.000 0.435 363 V N 2.569 122.479 119.914 -0.006 0.000 2.277 363 V HA -0.215 3.897 4.120 -0.014 0.000 0.253 363 V C 2.305 178.397 176.094 -0.004 0.000 1.067 363 V CA 1.511 63.808 62.300 -0.004 0.000 1.047 363 V CB -0.753 31.068 31.823 -0.003 0.000 0.649 363 V HN 0.398 nan 8.190 nan 0.000 0.447 364 L N -0.420 120.801 121.223 -0.004 0.000 2.093 364 L HA -0.126 4.206 4.340 -0.014 0.000 0.208 364 L C 2.531 179.399 176.870 -0.004 0.000 1.085 364 L CA 1.905 56.743 54.840 -0.003 0.000 0.755 364 L CB -1.209 40.848 42.059 -0.003 0.000 0.904 364 L HN 0.521 nan 8.230 nan 0.000 0.435 365 E N 0.124 120.321 120.200 -0.005 0.000 2.028 365 E HA -0.143 4.199 4.350 -0.014 0.000 0.190 365 E C 0.762 177.359 176.600 -0.004 0.000 0.984 365 E CA 0.680 57.077 56.400 -0.005 0.000 0.800 365 E CB -0.007 29.689 29.700 -0.006 0.000 0.758 365 E HN 0.367 nan 8.360 nan 0.000 0.448 366 K N 0.979 121.376 120.400 -0.004 0.000 2.737 366 K HA 0.236 4.547 4.320 -0.014 0.000 0.251 366 K C -0.329 176.269 176.600 -0.003 0.000 1.280 366 K CA 0.138 56.423 56.287 -0.003 0.000 1.219 366 K CB -0.085 32.413 32.500 -0.003 0.000 1.587 366 K HN 0.090 nan 8.250 nan 0.000 0.279 367 M N 1.377 120.975 119.600 -0.003 0.000 2.541 367 M HA 0.068 4.539 4.480 -0.014 0.000 0.173 367 M C -2.210 174.088 176.300 -0.004 0.000 0.907 367 M CA -0.305 54.992 55.300 -0.004 0.000 0.745 367 M CB 1.191 33.789 32.600 -0.004 0.000 2.672 367 M HN 0.155 nan 8.290 nan 0.000 0.385 368 D N 4.642 125.040 120.400 -0.004 0.000 2.268 368 D HA 0.879 5.510 4.640 -0.014 0.000 0.249 368 D C -0.864 175.433 176.300 -0.005 0.000 1.008 368 D CA 0.130 54.128 54.000 -0.004 0.000 0.939 368 D CB 1.367 42.165 40.800 -0.004 0.000 1.170 368 D HN 0.628 nan 8.370 nan 0.000 0.468 369 M N -0.093 119.504 119.600 -0.006 0.000 3.196 369 M HA 0.365 4.837 4.480 -0.014 0.000 0.279 369 M C -1.485 174.810 176.300 -0.008 0.000 1.173 369 M CA -1.013 54.282 55.300 -0.007 0.000 0.820 369 M CB 0.746 33.341 32.600 -0.008 0.000 1.621 369 M HN 0.159 nan 8.290 nan 0.000 0.521 370 R N -0.221 120.274 120.500 -0.009 0.000 2.637 370 R HA 0.630 4.962 4.340 -0.014 0.000 0.291 370 R C -0.840 175.452 176.300 -0.013 0.000 0.963 370 R CA -0.449 55.645 56.100 -0.010 0.000 0.901 370 R CB 1.241 31.536 30.300 -0.009 0.000 1.160 370 R HN 0.757 nan 8.270 nan 0.000 0.457 371 E N 2.557 122.749 120.200 -0.014 0.000 2.508 371 E HA 0.029 4.370 4.350 -0.014 0.000 0.266 371 E C -1.786 174.800 176.600 -0.023 0.000 1.010 371 E CA -0.831 55.558 56.400 -0.019 0.000 0.955 371 E CB 0.213 29.904 29.700 -0.015 0.000 0.946 371 E HN 0.423 nan 8.360 nan 0.000 0.454 372 P HA 0.061 nan 4.420 nan 0.000 0.306 372 P C 0.157 177.438 177.300 -0.033 0.000 1.301 372 P CA 0.027 63.106 63.100 -0.034 0.000 0.744 372 P CB 0.431 32.103 31.700 -0.046 0.000 1.400 373 Q N -3.037 116.743 119.800 -0.032 0.000 1.560 373 Q HA 0.173 4.504 4.340 -0.014 0.000 0.150 373 Q C -1.287 174.697 176.000 -0.027 0.000 0.740 373 Q CA 0.223 56.008 55.803 -0.030 0.000 0.722 373 Q CB -0.173 28.551 28.738 -0.024 0.000 1.186 373 Q HN 0.657 nan 8.270 nan 0.000 0.354 374 C N -4.366 114.921 119.300 -0.022 0.000 3.259 374 C HA 0.541 4.992 4.460 -0.014 0.000 0.344 374 C C 1.540 176.531 174.990 0.001 0.000 1.401 374 C CA -0.609 58.402 59.018 -0.012 0.000 1.219 374 C CB 0.236 27.967 27.740 -0.016 0.000 1.521 374 C HN -0.113 nan 8.230 nan 0.000 0.455 375 V N 1.307 121.232 119.914 0.019 0.000 2.568 375 V HA -0.179 3.932 4.120 -0.014 0.000 0.253 375 V C 1.932 178.030 176.094 0.007 0.000 1.072 375 V CA 2.874 65.193 62.300 0.032 0.000 1.084 375 V CB -0.903 30.949 31.823 0.049 0.000 0.676 375 V HN 0.951 nan 8.190 nan 0.000 0.469 376 D N -0.402 119.997 120.400 -0.002 0.000 2.123 376 D HA -0.143 4.488 4.640 -0.014 0.000 0.200 376 D C 2.004 178.297 176.300 -0.011 0.000 0.976 376 D CA 1.154 55.150 54.000 -0.006 0.000 0.831 376 D CB -0.219 40.576 40.800 -0.008 0.000 0.974 376 D HN 0.375 nan 8.370 nan 0.000 0.469 377 D N 0.203 120.595 120.400 -0.014 0.000 2.158 377 D HA -0.125 4.507 4.640 -0.014 0.000 0.197 377 D C 2.157 178.445 176.300 -0.020 0.000 0.995 377 D CA 0.753 54.742 54.000 -0.017 0.000 0.846 377 D CB 0.051 40.838 40.800 -0.020 0.000 0.941 377 D HN 0.091 nan 8.370 nan 0.000 0.456 378 V N 1.382 121.281 119.914 -0.024 0.000 2.358 378 V HA -0.207 3.905 4.120 -0.014 0.000 0.246 378 V C 2.663 178.743 176.094 -0.024 0.000 1.047 378 V CA 1.012 63.293 62.300 -0.032 0.000 1.035 378 V CB -0.431 31.365 31.823 -0.045 0.000 0.658 378 V HN 0.193 nan 8.190 nan 0.000 0.452 379 L N -0.043 121.170 121.223 -0.017 0.000 2.131 379 L HA -0.164 4.168 4.340 -0.014 0.000 0.210 379 L C 2.665 179.528 176.870 -0.011 0.000 1.092 379 L CA 1.766 56.598 54.840 -0.012 0.000 0.759 379 L CB -0.630 41.424 42.059 -0.007 0.000 0.903 379 L HN 0.389 nan 8.230 nan 0.000 0.435 380 S N -0.338 115.355 115.700 -0.011 0.000 2.371 380 S HA -0.100 4.362 4.470 -0.014 0.000 0.224 380 S C 1.916 176.510 174.600 -0.010 0.000 1.029 380 S CA 0.969 59.163 58.200 -0.010 0.000 0.978 380 S CB -0.041 63.153 63.200 -0.010 0.000 0.833 380 S HN 0.190 nan 8.310 nan 0.000 0.466 381 V N 1.701 121.607 119.914 -0.013 0.000 2.626 381 V HA -0.109 4.003 4.120 -0.014 0.000 0.252 381 V C 2.167 178.254 176.094 -0.011 0.000 1.067 381 V CA 2.045 64.337 62.300 -0.013 0.000 1.081 381 V CB -0.910 30.903 31.823 -0.017 0.000 0.686 381 V HN 0.532 nan 8.190 nan 0.000 0.468 382 D N 0.858 121.250 120.400 -0.012 0.000 2.077 382 D HA -0.118 4.513 4.640 -0.014 0.000 0.196 382 D C 2.155 178.451 176.300 -0.006 0.000 0.986 382 D CA 1.508 55.502 54.000 -0.010 0.000 0.829 382 D CB -0.216 40.577 40.800 -0.013 0.000 0.983 382 D HN 0.324 nan 8.370 nan 0.000 0.453 383 A N -0.300 122.517 122.820 -0.006 0.000 2.070 383 A HA -0.174 4.138 4.320 -0.014 0.000 0.220 383 A C 1.957 179.539 177.584 -0.003 0.000 1.159 383 A CA 1.482 53.517 52.037 -0.003 0.000 0.656 383 A CB -0.627 18.371 19.000 -0.003 0.000 0.800 383 A HN 0.236 nan 8.150 nan 0.000 0.453 384 N N 0.068 118.765 118.700 -0.004 0.000 2.173 384 N HA 0.040 4.772 4.740 -0.014 0.000 0.184 384 N C 1.814 177.322 175.510 -0.003 0.000 1.025 384 N CA 1.516 54.563 53.050 -0.004 0.000 0.852 384 N CB -0.363 38.120 38.487 -0.005 0.000 0.998 384 N HN 0.395 nan 8.380 nan 0.000 0.427 385 A N 0.621 123.439 122.820 -0.003 0.000 1.970 385 A HA 0.010 4.321 4.320 -0.014 0.000 0.216 385 A C 2.044 179.628 177.584 0.000 0.000 1.170 385 A CA 0.785 52.821 52.037 -0.002 0.000 0.645 385 A CB -0.222 18.776 19.000 -0.002 0.000 0.816 385 A HN 0.169 nan 8.150 nan 0.000 0.447 386 R N -0.727 119.774 120.500 0.001 0.000 2.120 386 R HA -0.128 4.204 4.340 -0.014 0.000 0.234 386 R C 1.991 178.293 176.300 0.003 0.000 1.123 386 R CA 1.456 57.557 56.100 0.003 0.000 0.975 386 R CB -0.105 30.196 30.300 0.003 0.000 0.866 386 R HN 0.490 nan 8.270 nan 0.000 0.446 387 E N 0.177 120.378 120.200 0.002 0.000 2.112 387 E HA -0.066 4.275 4.350 -0.014 0.000 0.190 387 E C 1.761 178.363 176.600 0.002 0.000 0.979 387 E CA 0.692 57.093 56.400 0.002 0.000 0.814 387 E CB 0.202 29.902 29.700 0.000 0.000 0.762 387 E HN 0.023 nan 8.360 nan 0.000 0.460 388 V N 0.435 120.350 119.914 0.001 0.000 2.759 388 V HA -0.115 3.997 4.120 -0.014 0.000 0.256 388 V C 2.066 178.161 176.094 0.002 0.000 1.080 388 V CA 1.497 63.797 62.300 0.001 0.000 1.101 388 V CB -0.611 31.211 31.823 -0.001 0.000 0.698 388 V HN 0.325 nan 8.190 nan 0.000 0.477 389 A N 0.111 122.932 122.820 0.003 0.000 1.887 389 A HA -0.036 4.276 4.320 -0.014 0.000 0.212 389 A C 2.368 179.957 177.584 0.007 0.000 1.198 389 A CA 1.023 53.063 52.037 0.005 0.000 0.628 389 A CB -0.444 18.560 19.000 0.006 0.000 0.847 389 A HN 0.367 nan 8.150 nan 0.000 0.449 390 R N -0.169 120.336 120.500 0.008 0.000 2.139 390 R HA -0.154 4.177 4.340 -0.014 0.000 0.243 390 R C 1.645 177.949 176.300 0.007 0.000 1.145 390 R CA 1.659 57.764 56.100 0.009 0.000 0.976 390 R CB -0.017 30.287 30.300 0.007 0.000 0.866 390 R HN 0.270 nan 8.270 nan 0.000 0.449 391 K N -0.087 120.316 120.400 0.005 0.000 2.186 391 K HA -0.025 4.286 4.320 -0.014 0.000 0.202 391 K C 1.729 178.332 176.600 0.005 0.000 1.052 391 K CA 0.683 56.973 56.287 0.005 0.000 0.965 391 K CB 0.118 32.619 32.500 0.003 0.000 0.746 391 K HN 0.205 nan 8.250 nan 0.000 0.457 392 E N 0.967 121.170 120.200 0.005 0.000 2.216 392 E HA -0.054 4.288 4.350 -0.014 0.000 0.192 392 E C 2.014 178.619 176.600 0.008 0.000 0.988 392 E CA 0.450 56.852 56.400 0.004 0.000 0.834 392 E CB 0.113 29.814 29.700 0.002 0.000 0.772 392 E HN -0.038 nan 8.360 nan 0.000 0.479 393 V N 1.169 121.089 119.914 0.011 0.000 2.427 393 V HA -0.233 3.879 4.120 -0.014 0.000 0.248 393 V C 2.405 178.507 176.094 0.014 0.000 1.051 393 V CA 1.351 63.661 62.300 0.016 0.000 1.048 393 V CB -0.439 31.396 31.823 0.021 0.000 0.666 393 V HN 0.262 nan 8.190 nan 0.000 0.456 394 M N -0.580 119.026 119.600 0.011 0.000 2.159 394 M HA -0.132 4.340 4.480 -0.014 0.000 0.263 394 M C 2.253 178.558 176.300 0.008 0.000 1.063 394 M CA 1.382 56.687 55.300 0.009 0.000 1.110 394 M CB -0.488 32.116 32.600 0.007 0.000 1.374 394 M HN 0.139 nan 8.290 nan 0.000 0.411 395 R N 1.121 121.625 120.500 0.007 0.000 2.395 395 R HA -0.057 4.275 4.340 -0.014 0.000 0.203 395 R C 0.903 177.207 176.300 0.007 0.000 1.076 395 R CA 0.758 56.861 56.100 0.006 0.000 1.059 395 R CB -0.228 30.074 30.300 0.004 0.000 0.860 395 R HN 0.468 nan 8.270 nan 0.000 0.476 396 L N -1.379 119.850 121.223 0.010 0.000 2.993 396 L HA 0.322 4.654 4.340 -0.014 0.000 0.264 396 L C 0.747 177.626 176.870 0.015 0.000 1.154 396 L CA -0.038 54.809 54.840 0.013 0.000 0.972 396 L CB 0.561 42.630 42.059 0.017 0.000 1.373 396 L HN -0.002 nan 8.230 nan 0.000 0.564 397 A N 0.000 122.828 122.820 0.013 0.000 2.254 397 A HA 0.000 4.311 4.320 -0.014 0.000 0.244 397 A CA 0.000 52.044 52.037 0.012 0.000 0.836 397 A CB 0.000 19.006 19.000 0.011 0.000 0.831 397 A HN 0.000 nan 8.150 nan 0.000 0.486