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 1fpi_1_B DATA FIRST_RESID 9 DATA SEQUENCE NIVTLTRFVM EQGRKARGTG EMTQLLNSLC TAVKAISTAV RKAGIAHLYG DATA SEQUENCE IAGXXXXXXX XXXKLDVLSN DLVINVLKSS FATCVLVTEE DKNAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSIGTIFGI YRKNSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMV NGVNCFMLDP AIGEFILVDR NVKIKKKGSI DATA SEQUENCE YSINEGYAKE FDPAITEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFMYPANK KSPKGKLRLL YECNPMAYVM EKAGGLATTG KEAVLDIVPT DATA SEQUENCE DIHQRAPIIL GSPEDVTELL EIYQKHA 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.535 175.510 0.042 0.000 1.280 9 N CA 0.000 53.070 53.050 0.033 0.000 0.885 9 N CB 0.000 38.506 38.487 0.032 0.000 1.341 10 I N 0.618 121.214 120.570 0.043 0.000 2.587 10 I HA 0.339 4.509 4.170 -0.000 0.000 0.284 10 I C -0.969 175.195 176.117 0.079 0.000 1.134 10 I CA -0.068 61.264 61.300 0.054 0.000 1.410 10 I CB 0.077 38.105 38.000 0.046 0.000 1.392 10 I HN 0.329 nan 8.210 nan 0.000 0.545 11 V N 6.964 126.940 119.914 0.103 0.000 2.409 11 V HA 0.446 4.566 4.120 -0.000 0.000 0.291 11 V C 0.273 176.488 176.094 0.201 0.000 1.020 11 V CA -0.512 61.883 62.300 0.158 0.000 0.848 11 V CB 1.452 33.391 31.823 0.192 0.000 0.990 11 V HN 0.849 nan 8.190 nan 0.000 0.430 12 T N 1.915 116.586 114.554 0.194 0.000 2.943 12 T HA 0.485 4.835 4.350 -0.000 0.000 0.284 12 T C 0.877 175.688 174.700 0.184 0.000 1.015 12 T CA -0.582 61.630 62.100 0.187 0.000 1.042 12 T CB 1.758 70.695 68.868 0.115 0.000 1.055 12 T HN 0.302 nan 8.240 nan 0.000 0.500 13 L N 1.770 123.015 121.223 0.037 0.000 2.012 13 L HA -0.030 4.310 4.340 -0.000 0.000 0.210 13 L C 2.601 179.431 176.870 -0.067 0.000 1.073 13 L CA 2.211 56.858 54.840 -0.322 0.000 0.748 13 L CB -1.536 40.182 42.059 -0.568 0.000 0.891 13 L HN 0.973 nan 8.230 nan 0.000 0.431 14 T N -0.275 114.275 114.554 -0.006 0.000 2.665 14 T HA -0.278 4.072 4.350 -0.000 0.000 0.268 14 T C 1.979 176.708 174.700 0.048 0.000 1.035 14 T CA 1.903 64.011 62.100 0.013 0.000 1.151 14 T CB -0.322 68.557 68.868 0.019 0.000 0.862 14 T HN 0.397 nan 8.240 nan 0.000 0.438 15 R N -0.135 120.417 120.500 0.086 0.000 2.066 15 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 15 R C 2.301 178.675 176.300 0.124 0.000 1.131 15 R CA 1.424 57.579 56.100 0.093 0.000 0.955 15 R CB -0.590 29.774 30.300 0.107 0.000 0.851 15 R HN 0.408 nan 8.270 nan 0.000 0.432 16 F N 1.115 121.090 119.950 0.041 0.000 2.065 16 F HA -0.267 4.260 4.527 -0.000 0.000 0.298 16 F C 2.030 177.843 175.800 0.021 0.000 1.112 16 F CA 1.902 59.944 58.000 0.070 0.000 1.212 16 F CB -0.512 38.595 39.000 0.177 0.000 0.975 16 F HN -0.151 nan 8.300 nan 0.000 0.476 17 V N 0.434 120.459 119.914 0.183 0.000 2.255 17 V HA -0.364 3.755 4.120 -0.000 0.000 0.247 17 V C 2.394 178.453 176.094 -0.059 0.000 1.051 17 V CA 2.303 64.626 62.300 0.038 0.000 1.018 17 V CB -0.643 31.194 31.823 0.023 0.000 0.641 17 V HN 0.534 nan 8.190 nan 0.000 0.445 18 M N 0.211 119.791 119.600 -0.033 0.000 2.065 18 M HA -0.216 4.263 4.480 -0.000 0.000 0.259 18 M C 2.103 178.363 176.300 -0.066 0.000 1.069 18 M CA 2.277 57.554 55.300 -0.039 0.000 1.110 18 M CB -0.702 31.887 32.600 -0.018 0.000 1.328 18 M HN 0.415 nan 8.290 nan 0.000 0.405 19 E N -0.887 119.263 120.200 -0.084 0.000 2.097 19 E HA -0.271 4.079 4.350 -0.000 0.000 0.196 19 E C 2.000 178.506 176.600 -0.156 0.000 1.000 19 E CA 1.492 57.828 56.400 -0.108 0.000 0.804 19 E CB -0.041 29.590 29.700 -0.115 0.000 0.740 19 E HN 0.559 nan 8.360 nan 0.000 0.454 20 Q N -0.601 119.049 119.800 -0.250 0.000 2.119 20 Q HA -0.074 4.266 4.340 -0.000 0.000 0.201 20 Q C 2.196 178.122 176.000 -0.123 0.000 0.972 20 Q CA 1.361 57.016 55.803 -0.246 0.000 0.847 20 Q CB -0.506 28.009 28.738 -0.372 0.000 0.903 20 Q HN 0.425 nan 8.270 nan 0.000 0.433 21 G N 0.969 109.712 108.800 -0.094 0.000 2.422 21 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 21 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 21 G C 1.581 176.460 174.900 -0.035 0.000 1.146 21 G CA 0.306 45.377 45.100 -0.048 0.000 0.769 21 G HN 0.230 nan 8.290 nan 0.000 0.547 22 R N 0.451 120.924 120.500 -0.044 0.000 2.066 22 R HA 0.005 4.345 4.340 -0.000 0.000 0.232 22 R C 2.612 178.894 176.300 -0.030 0.000 1.131 22 R CA 1.253 57.334 56.100 -0.032 0.000 0.955 22 R CB -0.354 29.926 30.300 -0.033 0.000 0.851 22 R HN 0.295 nan 8.270 nan 0.000 0.432 23 K N 0.604 120.978 120.400 -0.044 0.000 2.103 23 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 23 K C 2.064 178.650 176.600 -0.023 0.000 1.048 23 K CA 1.497 57.762 56.287 -0.037 0.000 0.930 23 K CB -0.131 32.337 32.500 -0.054 0.000 0.716 23 K HN 0.147 nan 8.250 nan 0.000 0.444 24 A N 0.744 123.550 122.820 -0.024 0.000 2.119 24 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 24 A C 0.483 178.070 177.584 0.004 0.000 1.153 24 A CA 0.540 52.573 52.037 -0.006 0.000 0.692 24 A CB -0.195 18.803 19.000 -0.002 0.000 0.799 24 A HN 0.345 nan 8.150 nan 0.000 0.458 25 R N -1.649 118.850 120.500 -0.001 0.000 3.532 25 R HA -0.145 4.195 4.340 -0.000 0.000 0.284 25 R C 0.609 176.917 176.300 0.014 0.000 1.140 25 R CA 0.169 56.272 56.100 0.004 0.000 0.768 25 R CB -2.380 27.923 30.300 0.005 0.000 1.252 25 R HN 0.634 nan 8.270 nan 0.000 0.454 26 G N -0.188 108.623 108.800 0.018 0.000 2.539 26 G HA2 0.230 4.190 3.960 -0.000 0.000 0.258 26 G HA3 0.230 4.190 3.960 -0.000 0.000 0.258 26 G C 1.134 176.052 174.900 0.029 0.000 1.202 26 G CA 0.139 45.260 45.100 0.035 0.000 0.851 26 G HN 0.261 nan 8.290 nan 0.000 0.556 27 T N -2.177 112.400 114.554 0.039 0.000 3.163 27 T HA 0.277 4.627 4.350 -0.000 0.000 0.260 27 T C 1.780 176.498 174.700 0.030 0.000 1.156 27 T CA 0.872 62.990 62.100 0.029 0.000 1.072 27 T CB -0.156 68.730 68.868 0.030 0.000 0.937 27 T HN 2.062 nan 8.240 nan 0.000 0.528 28 G N 1.226 110.046 108.800 0.034 0.000 2.143 28 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.249 28 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.249 28 G C 0.469 175.394 174.900 0.043 0.000 0.981 28 G CA 0.519 45.633 45.100 0.025 0.000 0.665 28 G HN 0.616 nan 8.290 nan 0.000 0.528 29 E N -0.663 119.589 120.200 0.086 0.000 2.076 29 E HA 0.115 4.465 4.350 -0.000 0.000 0.190 29 E C 2.411 179.102 176.600 0.152 0.000 0.979 29 E CA 1.091 57.573 56.400 0.137 0.000 0.807 29 E CB -0.120 29.690 29.700 0.183 0.000 0.761 29 E HN 0.620 nan 8.360 nan 0.000 0.454 30 M N 0.060 119.743 119.600 0.139 0.000 2.254 30 M HA -0.097 4.383 4.480 -0.000 0.000 0.265 30 M C 1.845 178.084 176.300 -0.101 0.000 1.066 30 M CA 1.376 56.623 55.300 -0.088 0.000 1.123 30 M CB 0.118 32.611 32.600 -0.179 0.000 1.388 30 M HN 0.046 nan 8.290 nan 0.000 0.425 31 T N 0.538 115.067 114.554 -0.040 0.000 2.746 31 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 31 T C 1.793 176.462 174.700 -0.052 0.000 1.039 31 T CA 1.200 63.271 62.100 -0.049 0.000 1.142 31 T CB -0.189 68.662 68.868 -0.029 0.000 0.866 31 T HN 0.455 nan 8.240 nan 0.000 0.444 32 Q N 0.311 120.096 119.800 -0.025 0.000 2.084 32 Q HA -0.051 4.289 4.340 -0.000 0.000 0.202 32 Q C 2.431 178.406 176.000 -0.042 0.000 0.978 32 Q CA 1.032 56.825 55.803 -0.018 0.000 0.844 32 Q CB -0.614 28.135 28.738 0.019 0.000 0.898 32 Q HN 0.398 nan 8.270 nan 0.000 0.426 33 L N 0.549 121.736 121.223 -0.060 0.000 1.994 33 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 33 L C 2.165 178.929 176.870 -0.178 0.000 1.071 33 L CA 1.578 56.350 54.840 -0.113 0.000 0.745 33 L CB -0.676 41.283 42.059 -0.166 0.000 0.892 33 L HN 0.151 nan 8.230 nan 0.000 0.431 34 L N -0.644 120.467 121.223 -0.186 0.000 2.201 34 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 34 L C 2.163 178.920 176.870 -0.189 0.000 1.105 34 L CA 1.496 56.208 54.840 -0.213 0.000 0.775 34 L CB -0.657 41.303 42.059 -0.166 0.000 0.913 34 L HN 0.463 nan 8.230 nan 0.000 0.440 35 N N -1.008 117.615 118.700 -0.129 0.000 2.216 35 N HA -0.119 4.621 4.740 -0.000 0.000 0.183 35 N C 1.939 177.391 175.510 -0.097 0.000 1.017 35 N CA 1.013 54.005 53.050 -0.097 0.000 0.861 35 N CB 0.144 38.594 38.487 -0.061 0.000 0.986 35 N HN 0.142 nan 8.380 nan 0.000 0.428 36 S N 0.950 116.587 115.700 -0.104 0.000 2.368 36 S HA -0.068 4.402 4.470 -0.000 0.000 0.224 36 S C 1.820 176.330 174.600 -0.150 0.000 1.029 36 S CA 0.543 58.683 58.200 -0.100 0.000 0.988 36 S CB -0.223 62.925 63.200 -0.086 0.000 0.838 36 S HN 0.193 nan 8.310 nan 0.000 0.462 37 L N 1.563 122.649 121.223 -0.228 0.000 1.989 37 L HA -0.132 4.208 4.340 -0.000 0.000 0.211 37 L C 2.616 179.340 176.870 -0.244 0.000 1.071 37 L CA 1.708 56.350 54.840 -0.330 0.000 0.749 37 L CB -1.081 40.658 42.059 -0.533 0.000 0.890 37 L HN 0.501 nan 8.230 nan 0.000 0.431 38 C N -1.128 118.046 119.300 -0.210 0.000 2.401 38 C HA -0.232 4.228 4.460 -0.000 0.000 0.276 38 C C 2.766 177.773 174.990 0.028 0.000 1.233 38 C CA 1.854 60.808 59.018 -0.107 0.000 1.753 38 C CB -1.130 26.554 27.740 -0.094 0.000 2.029 38 C HN 0.665 nan 8.230 nan 0.000 0.478 39 T N 0.590 115.133 114.554 -0.017 0.000 2.777 39 T HA -0.036 4.314 4.350 -0.000 0.000 0.266 39 T C 2.110 176.807 174.700 -0.004 0.000 1.040 39 T CA 1.661 63.761 62.100 0.000 0.000 1.141 39 T CB -0.498 68.356 68.868 -0.023 0.000 0.868 39 T HN 0.729 nan 8.240 nan 0.000 0.444 40 A N 0.787 123.581 122.820 -0.043 0.000 1.933 40 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 40 A C 2.525 180.116 177.584 0.011 0.000 1.175 40 A CA 1.145 53.154 52.037 -0.048 0.000 0.628 40 A CB -0.871 18.060 19.000 -0.115 0.000 0.814 40 A HN 0.365 nan 8.150 nan 0.000 0.444 41 V N 0.012 119.961 119.914 0.058 0.000 2.427 41 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 41 V C 2.375 178.608 176.094 0.231 0.000 1.051 41 V CA 2.221 64.640 62.300 0.198 0.000 1.048 41 V CB -0.542 31.412 31.823 0.219 0.000 0.666 41 V HN 0.542 nan 8.190 nan 0.000 0.456 42 K N 0.075 120.580 120.400 0.175 0.000 2.155 42 K HA 0.003 4.323 4.320 -0.000 0.000 0.203 42 K C 2.253 178.856 176.600 0.005 0.000 1.052 42 K CA 1.194 57.530 56.287 0.081 0.000 0.948 42 K CB -0.257 32.262 32.500 0.032 0.000 0.728 42 K HN 0.467 nan 8.250 nan 0.000 0.448 43 A N 1.390 124.209 122.820 -0.002 0.000 1.897 43 A HA -0.090 4.230 4.320 -0.000 0.000 0.215 43 A C 2.061 179.603 177.584 -0.070 0.000 1.181 43 A CA 1.075 53.091 52.037 -0.035 0.000 0.620 43 A CB -0.430 18.552 19.000 -0.030 0.000 0.821 43 A HN 0.133 nan 8.150 nan 0.000 0.443 44 I N -1.035 119.486 120.570 -0.081 0.000 2.252 44 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 44 I C 2.769 178.648 176.117 -0.396 0.000 1.102 44 I CA 1.335 62.523 61.300 -0.188 0.000 1.385 44 I CB -0.300 37.621 38.000 -0.130 0.000 1.064 44 I HN 0.345 nan 8.210 nan 0.000 0.414 45 S N 0.201 115.670 115.700 -0.386 0.000 2.370 45 S HA -0.203 4.267 4.470 -0.000 0.000 0.226 45 S C 2.090 176.561 174.600 -0.214 0.000 1.033 45 S CA 2.287 60.251 58.200 -0.394 0.000 1.011 45 S CB -0.295 62.885 63.200 -0.034 0.000 0.852 45 S HN 0.435 nan 8.310 nan 0.000 0.457 46 T N 1.755 116.229 114.554 -0.134 0.000 2.777 46 T HA 0.027 4.376 4.350 -0.000 0.000 0.266 46 T C 2.038 176.686 174.700 -0.088 0.000 1.040 46 T CA 1.270 63.316 62.100 -0.089 0.000 1.141 46 T CB -0.584 68.246 68.868 -0.063 0.000 0.868 46 T HN 0.500 nan 8.240 nan 0.000 0.444 47 A N 0.885 123.641 122.820 -0.107 0.000 1.898 47 A HA -0.022 4.298 4.320 -0.000 0.000 0.216 47 A C 2.570 180.100 177.584 -0.090 0.000 1.181 47 A CA 1.181 53.169 52.037 -0.083 0.000 0.620 47 A CB -0.971 17.980 19.000 -0.081 0.000 0.819 47 A HN 0.345 nan 8.150 nan 0.000 0.442 48 V N -0.202 119.616 119.914 -0.160 0.000 2.343 48 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 48 V C 2.478 178.526 176.094 -0.077 0.000 1.051 48 V CA 2.220 64.432 62.300 -0.147 0.000 1.036 48 V CB -0.736 30.905 31.823 -0.302 0.000 0.654 48 V HN 0.467 nan 8.190 nan 0.000 0.451 49 R N 0.103 120.557 120.500 -0.076 0.000 2.339 49 R HA 0.040 4.380 4.340 -0.000 0.000 0.199 49 R C 0.677 176.965 176.300 -0.020 0.000 1.018 49 R CA 0.144 56.223 56.100 -0.035 0.000 1.036 49 R CB -0.224 30.057 30.300 -0.033 0.000 0.899 49 R HN 0.265 nan 8.270 nan 0.000 0.473 50 K N -1.768 118.622 120.400 -0.017 0.000 3.192 50 K HA -0.177 4.143 4.320 -0.000 0.000 0.278 50 K C -0.655 175.954 176.600 0.015 0.000 1.164 50 K CA 0.968 57.258 56.287 0.006 0.000 0.816 50 K CB -2.532 29.977 32.500 0.015 0.000 1.256 50 K HN 0.328 nan 8.250 nan 0.000 0.497 51 A N 0.169 122.990 122.820 0.003 0.000 2.454 51 A HA 0.498 4.818 4.320 -0.000 0.000 0.260 51 A C 1.520 179.127 177.584 0.039 0.000 1.106 51 A CA 1.036 53.081 52.037 0.013 0.000 0.780 51 A CB 0.155 19.152 19.000 -0.005 0.000 1.044 51 A HN 1.187 nan 8.150 nan 0.000 0.498 52 G N 1.920 110.767 108.800 0.078 0.000 2.143 52 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.249 52 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.249 52 G C 0.809 175.825 174.900 0.193 0.000 0.981 52 G CA 0.385 45.580 45.100 0.159 0.000 0.665 52 G HN 1.134 nan 8.290 nan 0.000 0.528 53 I N 0.416 121.069 120.570 0.138 0.000 2.454 53 I HA 0.051 4.221 4.170 -0.000 0.000 0.254 53 I C 2.718 178.980 176.117 0.242 0.000 1.156 53 I CA 1.802 63.209 61.300 0.179 0.000 1.433 53 I CB -0.166 37.926 38.000 0.153 0.000 1.082 53 I HN 0.373 nan 8.210 nan 0.000 0.432 54 A N -0.248 122.658 122.820 0.144 0.000 2.131 54 A HA -0.283 4.037 4.320 -0.000 0.000 0.220 54 A C 1.772 179.360 177.584 0.006 0.000 1.158 54 A CA 1.810 53.886 52.037 0.065 0.000 0.665 54 A CB -1.030 17.937 19.000 -0.054 0.000 0.795 54 A HN 0.623 nan 8.150 nan 0.000 0.460 55 H N -0.658 118.462 119.070 0.082 0.000 2.470 55 H HA 0.156 4.712 4.556 -0.000 0.000 0.289 55 H C 1.776 177.115 175.328 0.017 0.000 1.033 55 H CA 1.262 57.336 56.048 0.042 0.000 1.331 55 H CB -0.015 29.759 29.762 0.020 0.000 1.414 55 H HN 0.428 nan 8.280 nan 0.000 0.545 56 L N -0.897 120.393 121.223 0.113 0.000 2.179 56 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 56 L C 0.729 177.455 176.870 -0.239 0.000 1.096 56 L CA 0.806 55.601 54.840 -0.076 0.000 0.779 56 L CB -0.240 41.737 42.059 -0.136 0.000 0.922 56 L HN 0.292 nan 8.230 nan 0.000 0.443 57 Y N 0.881 121.183 120.300 0.003 0.000 2.627 57 Y HA 0.252 4.802 4.550 -0.000 0.000 0.339 57 Y C 1.523 177.408 175.900 -0.025 0.000 1.137 57 Y CA 0.103 58.196 58.100 -0.012 0.000 1.361 57 Y CB -0.531 37.919 38.460 -0.017 0.000 1.180 57 Y HN 0.260 nan 8.280 nan 0.000 0.512 58 G N 0.878 109.692 108.800 0.024 0.000 2.273 58 G HA2 -0.353 3.606 3.960 -0.000 0.000 0.280 58 G HA3 -0.353 3.606 3.960 -0.000 0.000 0.280 58 G C 0.996 175.893 174.900 -0.005 0.000 1.047 58 G CA 0.583 45.689 45.100 0.010 0.000 0.869 58 G HN 0.661 nan 8.290 nan 0.000 0.502 59 I N -0.011 120.529 120.570 -0.049 0.000 3.334 59 I HA 0.351 4.521 4.170 -0.000 0.000 0.282 59 I C 1.485 177.558 176.117 -0.073 0.000 1.313 59 I CA 1.260 62.502 61.300 -0.097 0.000 1.396 59 I CB -0.260 37.606 38.000 -0.223 0.000 1.054 59 I HN 1.668 nan 8.210 nan 0.000 0.495 60 A N -0.244 122.557 122.820 -0.032 0.000 2.438 60 A HA 0.251 4.571 4.320 -0.000 0.000 0.686 60 A C 0.129 177.736 177.584 0.038 0.000 0.140 60 A CA 0.149 52.189 52.037 0.006 0.000 0.026 60 A CB -1.713 17.287 19.000 0.001 0.000 3.973 60 A HN 0.927 nan 8.150 nan 0.000 0.548 73 L N 3.901 125.129 121.223 0.009 0.000 2.151 73 L HA -0.219 4.121 4.340 -0.000 0.000 0.215 73 L C 1.562 178.441 176.870 0.015 0.000 1.084 73 L CA 2.849 57.693 54.840 0.007 0.000 0.764 73 L CB -0.539 41.524 42.059 0.007 0.000 0.891 73 L HN 0.434 nan 8.230 nan 0.000 0.435 74 D N -2.192 118.223 120.400 0.024 0.000 2.183 74 D HA -0.098 4.542 4.640 -0.000 0.000 0.205 74 D C 1.985 178.305 176.300 0.033 0.000 0.962 74 D CA 1.202 55.223 54.000 0.035 0.000 0.849 74 D CB -0.431 40.389 40.800 0.035 0.000 0.978 74 D HN 0.329 nan 8.370 nan 0.000 0.488 75 V N 1.328 121.255 119.914 0.022 0.000 2.358 75 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 75 V C 2.576 178.682 176.094 0.021 0.000 1.047 75 V CA 0.946 63.258 62.300 0.020 0.000 1.035 75 V CB -0.592 31.238 31.823 0.011 0.000 0.658 75 V HN 0.115 nan 8.190 nan 0.000 0.452 76 L N 0.418 121.649 121.223 0.013 0.000 2.017 76 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 76 L C 2.474 179.350 176.870 0.010 0.000 1.073 76 L CA 2.148 56.991 54.840 0.005 0.000 0.745 76 L CB -0.883 41.173 42.059 -0.005 0.000 0.894 76 L HN 0.256 nan 8.230 nan 0.000 0.432 77 S N -0.067 115.645 115.700 0.020 0.000 2.382 77 S HA -0.200 4.270 4.470 -0.000 0.000 0.228 77 S C 1.807 176.443 174.600 0.061 0.000 1.027 77 S CA 1.438 59.658 58.200 0.034 0.000 0.991 77 S CB -0.605 62.629 63.200 0.058 0.000 0.823 77 S HN 0.621 nan 8.310 nan 0.000 0.469 78 N N 1.631 120.379 118.700 0.081 0.000 2.058 78 N HA -0.121 4.619 4.740 -0.000 0.000 0.191 78 N C 1.227 176.793 175.510 0.094 0.000 1.037 78 N CA 1.621 54.749 53.050 0.130 0.000 0.848 78 N CB -0.325 38.220 38.487 0.096 0.000 1.021 78 N HN 0.219 nan 8.380 nan 0.000 0.422 79 D N 0.270 120.699 120.400 0.048 0.000 2.104 79 D HA -0.150 4.490 4.640 -0.000 0.000 0.194 79 D C 2.102 178.404 176.300 0.003 0.000 0.994 79 D CA 0.715 54.730 54.000 0.025 0.000 0.830 79 D CB -0.407 40.400 40.800 0.012 0.000 0.959 79 D HN 0.309 nan 8.370 nan 0.000 0.452 80 L N 0.605 121.823 121.223 -0.008 0.000 1.971 80 L HA -0.206 4.134 4.340 -0.000 0.000 0.215 80 L C 2.690 179.519 176.870 -0.068 0.000 1.072 80 L CA 0.983 55.804 54.840 -0.032 0.000 0.758 80 L CB -0.517 41.523 42.059 -0.030 0.000 0.889 80 L HN -0.050 nan 8.230 nan 0.000 0.433 81 V N 0.100 119.955 119.914 -0.098 0.000 2.255 81 V HA -0.334 3.786 4.120 -0.000 0.000 0.247 81 V C 2.298 178.244 176.094 -0.247 0.000 1.051 81 V CA 2.057 64.208 62.300 -0.249 0.000 1.018 81 V CB -0.428 31.130 31.823 -0.443 0.000 0.641 81 V HN 0.323 nan 8.190 nan 0.000 0.445 82 I N 0.241 120.754 120.570 -0.096 0.000 2.127 82 I HA -0.260 3.910 4.170 -0.000 0.000 0.241 82 I C 2.524 178.619 176.117 -0.037 0.000 1.075 82 I CA 1.768 63.065 61.300 -0.006 0.000 1.334 82 I CB -0.613 37.441 38.000 0.089 0.000 1.040 82 I HN 0.371 nan 8.210 nan 0.000 0.405 83 N N 0.685 119.366 118.700 -0.032 0.000 2.043 83 N HA -0.141 4.599 4.740 -0.000 0.000 0.193 83 N C 1.900 177.385 175.510 -0.042 0.000 1.037 83 N CA 1.337 54.368 53.050 -0.031 0.000 0.851 83 N CB -0.506 37.968 38.487 -0.021 0.000 1.027 83 N HN 0.153 nan 8.380 nan 0.000 0.422 84 V N 1.807 121.685 119.914 -0.060 0.000 2.490 84 V HA -0.146 3.974 4.120 -0.000 0.000 0.250 84 V C 2.379 178.430 176.094 -0.072 0.000 1.061 84 V CA 1.064 63.327 62.300 -0.061 0.000 1.064 84 V CB -0.393 31.381 31.823 -0.081 0.000 0.670 84 V HN 0.250 nan 8.190 nan 0.000 0.461 85 L N -0.798 120.361 121.223 -0.107 0.000 2.095 85 L HA -0.105 4.235 4.340 -0.000 0.000 0.204 85 L C 2.600 179.437 176.870 -0.055 0.000 1.080 85 L CA 1.443 56.221 54.840 -0.104 0.000 0.759 85 L CB -0.533 41.432 42.059 -0.157 0.000 0.914 85 L HN 0.237 nan 8.230 nan 0.000 0.439 86 K N 0.159 120.523 120.400 -0.060 0.000 2.063 86 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 86 K C 2.215 178.741 176.600 -0.123 0.000 1.048 86 K CA 1.840 58.072 56.287 -0.092 0.000 0.928 86 K CB -0.173 32.272 32.500 -0.092 0.000 0.713 86 K HN 0.342 nan 8.250 nan 0.000 0.442 87 S N 0.470 116.154 115.700 -0.026 0.000 2.507 87 S HA -0.099 4.370 4.470 -0.000 0.000 0.235 87 S C 1.859 176.645 174.600 0.309 0.000 0.988 87 S CA 1.288 59.557 58.200 0.115 0.000 0.944 87 S CB -0.229 63.036 63.200 0.108 0.000 0.762 87 S HN 0.300 nan 8.310 nan 0.000 0.526 88 S N 0.515 116.315 115.700 0.167 0.000 2.481 88 S HA 0.068 4.538 4.470 -0.000 0.000 0.231 88 S C 0.657 175.456 174.600 0.332 0.000 0.996 88 S CA 0.177 58.486 58.200 0.182 0.000 0.942 88 S CB -1.189 62.046 63.200 0.058 0.000 0.768 88 S HN 0.504 nan 8.310 nan 0.000 0.520 89 F N -0.013 119.940 119.950 0.006 0.000 3.084 89 F HA -0.264 4.263 4.527 -0.000 0.000 0.286 89 F C 1.199 177.020 175.800 0.034 0.000 0.855 89 F CA 0.346 58.355 58.000 0.016 0.000 1.091 89 F CB -1.695 37.310 39.000 0.009 0.000 1.177 89 F HN 0.443 nan 8.300 nan 0.000 0.542 90 A N -1.206 121.717 122.820 0.172 0.000 2.545 90 A HA 0.495 4.815 4.320 -0.000 0.000 0.263 90 A C 0.881 178.579 177.584 0.190 0.000 1.202 90 A CA 0.681 52.832 52.037 0.190 0.000 0.959 90 A CB 0.240 19.365 19.000 0.208 0.000 1.124 90 A HN 0.405 nan 8.150 nan 0.000 0.543 91 T N -3.777 110.838 114.554 0.103 0.000 2.908 91 T HA 0.463 4.813 4.350 -0.000 0.000 0.290 91 T C 0.585 175.311 174.700 0.043 0.000 1.034 91 T CA -0.015 62.144 62.100 0.097 0.000 1.010 91 T CB 1.442 70.359 68.868 0.083 0.000 1.068 91 T HN 0.704 nan 8.240 nan 0.000 0.481 92 C N 0.537 119.869 119.300 0.053 0.000 3.480 92 C HA 0.670 5.130 4.460 -0.000 0.000 0.480 92 C C -0.067 174.943 174.990 0.035 0.000 1.410 92 C CA -0.355 58.677 59.018 0.024 0.000 2.172 92 C CB -0.618 27.128 27.740 0.010 0.000 3.162 92 C HN 0.674 nan 8.230 nan 0.000 0.635 93 V N 2.060 122.013 119.914 0.066 0.000 2.686 93 V HA 0.576 4.696 4.120 -0.000 0.000 0.306 93 V C -0.977 175.185 176.094 0.114 0.000 1.065 93 V CA -0.190 62.152 62.300 0.071 0.000 0.894 93 V CB 1.890 33.750 31.823 0.062 0.000 1.004 93 V HN 0.392 nan 8.190 nan 0.000 0.424 94 L N 4.622 125.912 121.223 0.112 0.000 2.385 94 L HA 0.735 5.075 4.340 -0.000 0.000 0.273 94 L C -0.976 175.933 176.870 0.064 0.000 0.990 94 L CA -0.844 54.102 54.840 0.176 0.000 0.821 94 L CB 2.342 44.559 42.059 0.263 0.000 1.279 94 L HN 0.363 nan 8.230 nan 0.000 0.412 95 V N 1.761 121.668 119.914 -0.012 0.000 2.407 95 V HA 0.494 4.614 4.120 -0.000 0.000 0.291 95 V C -0.120 175.617 176.094 -0.595 0.000 1.018 95 V CA -0.328 61.876 62.300 -0.159 0.000 0.842 95 V CB 1.860 33.682 31.823 -0.002 0.000 0.996 95 V HN 0.799 nan 8.190 nan 0.000 0.426 96 T N 2.708 116.876 114.554 -0.642 0.000 2.918 96 T HA 0.289 4.639 4.350 -0.000 0.000 0.286 96 T C 0.984 175.286 174.700 -0.663 0.000 1.026 96 T CA -0.451 61.068 62.100 -0.969 0.000 1.031 96 T CB 2.459 70.907 68.868 -0.700 0.000 1.046 96 T HN 0.804 nan 8.240 nan 0.000 0.479 97 E N 0.690 120.366 120.200 -0.872 0.000 2.204 97 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 97 E C 1.285 177.724 176.600 -0.269 0.000 0.989 97 E CA 0.883 56.940 56.400 -0.571 0.000 0.824 97 E CB 0.211 29.677 29.700 -0.390 0.000 0.756 97 E HN 0.476 nan 8.360 nan 0.000 0.477 98 E N 0.887 120.949 120.200 -0.229 0.000 2.347 98 E HA -0.034 4.316 4.350 -0.000 0.000 0.196 98 E C -0.258 176.283 176.600 -0.099 0.000 1.008 98 E CA 0.562 56.888 56.400 -0.124 0.000 0.852 98 E CB 0.095 29.755 29.700 -0.067 0.000 0.783 98 E HN 0.307 nan 8.360 nan 0.000 0.505 99 D N 0.721 121.063 120.400 -0.097 0.000 2.308 99 D HA 0.068 4.708 4.640 -0.000 0.000 0.242 99 D C 0.888 177.234 176.300 0.077 0.000 1.059 99 D CA -0.268 53.719 54.000 -0.021 0.000 0.830 99 D CB 2.319 43.110 40.800 -0.016 0.000 1.161 99 D HN -0.129 nan 8.370 nan 0.000 0.494 100 K N 2.240 122.676 120.400 0.060 0.000 2.026 100 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 100 K C 0.068 176.833 176.600 0.276 0.000 1.048 100 K CA 1.050 57.423 56.287 0.144 0.000 0.929 100 K CB 0.208 32.742 32.500 0.057 0.000 0.713 100 K HN 0.328 nan 8.250 nan 0.000 0.439 101 N N -0.654 118.124 118.700 0.130 0.000 2.472 101 N HA 0.309 5.049 4.740 -0.000 0.000 0.289 101 N C -1.361 174.171 175.510 0.037 0.000 1.156 101 N CA -0.534 52.558 53.050 0.070 0.000 0.940 101 N CB 1.690 40.201 38.487 0.039 0.000 1.200 101 N HN 0.194 nan 8.380 nan 0.000 0.511 102 A N 1.017 123.837 122.820 0.000 0.000 2.401 102 A HA 0.333 4.653 4.320 -0.000 0.000 0.259 102 A C -0.109 177.481 177.584 0.009 0.000 1.103 102 A CA -0.261 51.771 52.037 -0.008 0.000 0.789 102 A CB -0.384 18.606 19.000 -0.016 0.000 1.035 102 A HN 0.631 nan 8.150 nan 0.000 0.491 103 I N 3.380 123.962 120.570 0.019 0.000 2.371 103 I HA 0.140 4.309 4.170 -0.000 0.000 0.290 103 I C -0.336 175.798 176.117 0.028 0.000 1.028 103 I CA -0.149 61.168 61.300 0.028 0.000 1.345 103 I CB 0.729 38.756 38.000 0.046 0.000 1.407 103 I HN 0.379 nan 8.210 nan 0.000 0.501 104 I N 7.524 128.104 120.570 0.015 0.000 2.312 104 I HA 0.228 4.398 4.170 -0.000 0.000 0.290 104 I C 0.311 176.427 176.117 -0.002 0.000 1.008 104 I CA -0.593 60.712 61.300 0.009 0.000 1.226 104 I CB 1.093 39.095 38.000 0.002 0.000 1.371 104 I HN 0.166 nan 8.210 nan 0.000 0.468 105 V N 6.339 126.249 119.914 -0.007 0.000 2.843 105 V HA -0.018 4.102 4.120 -0.000 0.000 0.305 105 V C 0.742 176.807 176.094 -0.049 0.000 1.065 105 V CA -0.552 61.727 62.300 -0.035 0.000 1.116 105 V CB 0.192 31.986 31.823 -0.049 0.000 0.968 105 V HN 0.664 nan 8.190 nan 0.000 0.487 106 E N 5.362 125.520 120.200 -0.071 0.000 2.442 106 E HA 0.049 4.399 4.350 -0.000 0.000 0.262 106 E C -1.750 174.808 176.600 -0.070 0.000 1.004 106 E CA -0.820 55.540 56.400 -0.067 0.000 0.928 106 E CB 0.054 29.706 29.700 -0.081 0.000 0.937 106 E HN 0.428 nan 8.360 nan 0.000 0.446 107 P HA -0.212 nan 4.420 nan 0.000 0.219 107 P C 0.990 178.275 177.300 -0.026 0.000 1.146 107 P CA 0.989 64.073 63.100 -0.027 0.000 0.808 107 P CB 0.305 31.998 31.700 -0.013 0.000 0.779 108 E N 0.204 120.380 120.200 -0.039 0.000 2.106 108 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 108 E C 1.248 177.794 176.600 -0.090 0.000 0.984 108 E CA 1.220 57.611 56.400 -0.016 0.000 0.806 108 E CB -0.041 29.653 29.700 -0.010 0.000 0.750 108 E HN 0.269 nan 8.360 nan 0.000 0.458 109 K N 0.117 120.340 120.400 -0.295 0.000 2.358 109 K HA 0.170 4.490 4.320 -0.000 0.000 0.197 109 K C 0.493 176.899 176.600 -0.324 0.000 1.025 109 K CA -0.283 55.587 56.287 -0.694 0.000 1.104 109 K CB 0.721 32.708 32.500 -0.855 0.000 0.855 109 K HN -0.088 nan 8.250 nan 0.000 0.531 110 R N 0.941 121.363 120.500 -0.130 0.000 2.698 110 R HA 0.079 4.419 4.340 -0.000 0.000 0.266 110 R C 0.568 176.874 176.300 0.010 0.000 1.026 110 R CA 0.322 56.393 56.100 -0.048 0.000 1.102 110 R CB 0.498 30.782 30.300 -0.026 0.000 0.978 110 R HN 0.170 nan 8.270 nan 0.000 0.436 111 G N 0.100 108.912 108.800 0.019 0.000 3.022 111 G HA2 0.250 4.210 3.960 -0.000 0.000 0.284 111 G HA3 0.250 4.210 3.960 -0.000 0.000 0.284 111 G C -0.319 174.565 174.900 -0.026 0.000 1.375 111 G CA -0.663 44.460 45.100 0.038 0.000 0.902 111 G HN 0.611 nan 8.290 nan 0.000 0.538 112 K N -1.425 118.896 120.400 -0.130 0.000 2.404 112 K HA 0.248 4.568 4.320 -0.000 0.000 0.194 112 K C -0.709 175.685 176.600 -0.343 0.000 1.023 112 K CA 0.060 56.183 56.287 -0.273 0.000 1.094 112 K CB 0.042 32.298 32.500 -0.407 0.000 0.841 112 K HN 0.312 nan 8.250 nan 0.000 0.523 113 Y N 0.907 121.232 120.300 0.042 0.000 2.352 113 Y HA 0.357 4.907 4.550 -0.000 0.000 0.326 113 Y C -0.079 175.864 175.900 0.072 0.000 1.166 113 Y CA -1.237 56.897 58.100 0.055 0.000 1.182 113 Y CB 1.743 40.226 38.460 0.040 0.000 1.216 113 Y HN -0.299 nan 8.280 nan 0.000 0.474 114 V N 4.024 124.115 119.914 0.296 0.000 2.417 114 V HA 0.467 4.587 4.120 -0.000 0.000 0.291 114 V C -0.665 175.585 176.094 0.260 0.000 1.024 114 V CA -0.884 61.564 62.300 0.247 0.000 0.861 114 V CB 1.360 33.336 31.823 0.255 0.000 0.985 114 V HN 0.512 nan 8.190 nan 0.000 0.436 115 V N 3.725 123.781 119.914 0.236 0.000 2.409 115 V HA 0.393 4.513 4.120 -0.000 0.000 0.291 115 V C -0.221 176.086 176.094 0.354 0.000 1.020 115 V CA -0.474 61.977 62.300 0.251 0.000 0.848 115 V CB 1.618 33.557 31.823 0.194 0.000 0.990 115 V HN 0.961 nan 8.190 nan 0.000 0.430 116 C N 6.704 126.193 119.300 0.315 0.000 2.281 116 C HA 0.866 5.326 4.460 -0.000 0.000 0.325 116 C C -0.170 175.047 174.990 0.379 0.000 1.282 116 C CA -0.800 58.393 59.018 0.291 0.000 1.640 116 C CB -0.721 27.201 27.740 0.302 0.000 2.288 116 C HN 0.839 nan 8.230 nan 0.000 0.507 117 F N 0.421 120.439 119.950 0.114 0.000 2.643 117 F HA 0.742 5.269 4.527 -0.000 0.000 0.314 117 F C -1.020 174.734 175.800 -0.076 0.000 1.096 117 F CA -1.198 56.859 58.000 0.096 0.000 0.953 117 F CB 1.165 40.225 39.000 0.100 0.000 1.345 117 F HN 0.298 nan 8.300 nan 0.000 0.468 118 D N 2.911 123.447 120.400 0.226 0.000 2.440 118 D HA 0.367 5.007 4.640 -0.000 0.000 0.252 118 D C -1.850 174.600 176.300 0.250 0.000 1.180 118 D CA -2.609 51.441 54.000 0.084 0.000 0.894 118 D CB 1.964 42.862 40.800 0.163 0.000 1.111 118 D HN 0.275 nan 8.370 nan 0.000 0.544 119 P HA -0.123 nan 4.420 nan 0.000 0.214 119 P C 0.257 177.686 177.300 0.215 0.000 1.163 119 P CA 0.546 63.815 63.100 0.282 0.000 0.889 119 P CB 0.804 32.653 31.700 0.248 0.000 0.790 120 L N -0.023 121.297 121.223 0.162 0.000 2.529 120 L HA 0.421 4.761 4.340 -0.000 0.000 0.260 120 L C -1.166 175.775 176.870 0.119 0.000 0.997 120 L CA -0.996 53.941 54.840 0.162 0.000 0.885 120 L CB 1.005 43.140 42.059 0.128 0.000 1.185 120 L HN -0.258 nan 8.230 nan 0.000 0.442 121 D N 3.104 123.572 120.400 0.114 0.000 2.255 121 D HA 0.574 5.214 4.640 -0.000 0.000 0.249 121 D C 1.022 177.356 176.300 0.058 0.000 1.078 121 D CA 1.063 55.108 54.000 0.074 0.000 0.896 121 D CB 1.177 42.008 40.800 0.051 0.000 1.194 121 D HN 0.853 nan 8.370 nan 0.000 0.429 122 G N 2.119 110.948 108.800 0.049 0.000 2.165 122 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.226 122 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.226 122 G C 1.030 175.961 174.900 0.052 0.000 1.035 122 G CA 0.328 45.453 45.100 0.042 0.000 0.744 122 G HN 0.443 nan 8.290 nan 0.000 0.501 123 S N 0.069 115.803 115.700 0.056 0.000 2.537 123 S HA -0.056 4.414 4.470 -0.000 0.000 0.240 123 S C 2.464 177.093 174.600 0.048 0.000 0.981 123 S CA 1.665 59.897 58.200 0.053 0.000 0.948 123 S CB -0.128 63.101 63.200 0.049 0.000 0.759 123 S HN 1.387 nan 8.310 nan 0.000 0.531 124 S N 1.954 117.685 115.700 0.052 0.000 2.446 124 S HA 0.085 4.554 4.470 -0.000 0.000 0.225 124 S C 1.375 176.004 174.600 0.047 0.000 1.016 124 S CA 0.249 58.480 58.200 0.052 0.000 0.943 124 S CB -0.243 62.996 63.200 0.065 0.000 0.786 124 S HN 0.403 nan 8.310 nan 0.000 0.508 125 N N 1.662 120.388 118.700 0.044 0.000 2.515 125 N HA 0.230 4.970 4.740 -0.000 0.000 0.185 125 N C 1.439 176.971 175.510 0.037 0.000 1.109 125 N CA 0.420 53.493 53.050 0.037 0.000 0.903 125 N CB -0.336 38.167 38.487 0.028 0.000 0.969 125 N HN 0.509 nan 8.380 nan 0.000 0.450 126 I N 1.243 121.838 120.570 0.041 0.000 2.091 126 I HA -0.292 3.878 4.170 -0.000 0.000 0.239 126 I C 1.312 177.450 176.117 0.034 0.000 1.061 126 I CA 1.539 62.863 61.300 0.039 0.000 1.317 126 I CB -0.350 37.674 38.000 0.039 0.000 1.031 126 I HN -0.039 nan 8.210 nan 0.000 0.401 127 D N 0.215 120.635 120.400 0.034 0.000 2.265 127 D HA -0.140 4.500 4.640 -0.000 0.000 0.208 127 D C 1.804 178.121 176.300 0.028 0.000 0.977 127 D CA 0.966 54.985 54.000 0.032 0.000 0.871 127 D CB -0.224 40.595 40.800 0.033 0.000 0.925 127 D HN 0.397 nan 8.370 nan 0.000 0.485 128 C N -0.388 118.929 119.300 0.027 0.000 2.697 128 C HA 0.278 4.738 4.460 -0.000 0.000 0.267 128 C C 1.103 176.106 174.990 0.020 0.000 1.278 128 C CA -0.411 58.621 59.018 0.023 0.000 1.708 128 C CB -1.093 26.662 27.740 0.024 0.000 1.860 128 C HN 0.419 nan 8.230 nan 0.000 0.589 129 L N -0.229 121.008 121.223 0.023 0.000 3.865 129 L HA -0.167 4.173 4.340 -0.000 0.000 0.408 129 L C 0.015 176.899 176.870 0.023 0.000 1.209 129 L CA -0.211 54.643 54.840 0.023 0.000 0.940 129 L CB -2.160 39.909 42.059 0.016 0.000 1.971 129 L HN 0.237 nan 8.230 nan 0.000 0.899 130 V N -1.032 118.897 119.914 0.024 0.000 2.904 130 V HA 0.300 4.420 4.120 -0.000 0.000 0.305 130 V C 1.251 177.361 176.094 0.027 0.000 1.067 130 V CA -0.303 62.008 62.300 0.018 0.000 1.044 130 V CB 1.696 33.524 31.823 0.009 0.000 1.050 130 V HN 0.315 nan 8.190 nan 0.000 0.475 131 S N 3.623 119.333 115.700 0.017 0.000 2.558 131 S HA 0.342 4.812 4.470 -0.000 0.000 0.293 131 S C -0.077 174.538 174.600 0.025 0.000 1.292 131 S CA 0.044 58.258 58.200 0.024 0.000 1.063 131 S CB -0.289 62.906 63.200 -0.008 0.000 0.831 131 S HN 0.607 nan 8.310 nan 0.000 0.499 132 I N -1.284 119.329 120.570 0.071 0.000 3.343 132 I HA 1.040 5.210 4.170 -0.000 0.000 0.315 132 I C 0.145 176.298 176.117 0.061 0.000 1.153 132 I CA -1.294 60.056 61.300 0.083 0.000 0.952 132 I CB 2.012 40.100 38.000 0.147 0.000 1.287 132 I HN 0.686 nan 8.210 nan 0.000 0.472 133 G N 0.169 108.998 108.800 0.048 0.000 2.548 133 G HA2 0.586 4.546 3.960 -0.000 0.000 0.301 133 G HA3 0.586 4.546 3.960 -0.000 0.000 0.301 133 G C -1.754 173.179 174.900 0.055 0.000 1.349 133 G CA -0.507 44.520 45.100 -0.122 0.000 0.792 133 G HN 0.658 nan 8.290 nan 0.000 0.481 134 T N 0.684 115.253 114.554 0.025 0.000 2.829 134 T HA 0.653 5.003 4.350 -0.000 0.000 0.280 134 T C -0.268 174.552 174.700 0.201 0.000 0.999 134 T CA -0.127 62.086 62.100 0.190 0.000 0.983 134 T CB 1.150 70.181 68.868 0.272 0.000 0.968 134 T HN 0.442 nan 8.240 nan 0.000 0.446 135 I N 3.993 124.699 120.570 0.227 0.000 2.465 135 I HA 0.665 4.835 4.170 -0.000 0.000 0.291 135 I C -0.924 175.367 176.117 0.290 0.000 1.014 135 I CA -1.179 60.219 61.300 0.163 0.000 1.093 135 I CB 1.476 39.541 38.000 0.109 0.000 1.267 135 I HN 0.633 nan 8.210 nan 0.000 0.431 136 F N 2.706 122.734 119.950 0.130 0.000 2.591 136 F HA 0.938 5.465 4.527 -0.000 0.000 0.309 136 F C -0.352 175.459 175.800 0.017 0.000 1.098 136 F CA -0.949 57.116 58.000 0.108 0.000 0.937 136 F CB 1.639 40.664 39.000 0.042 0.000 1.250 136 F HN 0.427 nan 8.300 nan 0.000 0.447 137 G N 2.911 111.821 108.800 0.183 0.000 2.643 137 G HA2 0.683 4.643 3.960 -0.000 0.000 0.305 137 G HA3 0.683 4.643 3.960 -0.000 0.000 0.305 137 G C -1.790 173.039 174.900 -0.117 0.000 1.387 137 G CA -0.957 44.090 45.100 -0.088 0.000 0.982 137 G HN 0.794 nan 8.290 nan 0.000 0.501 138 I N 1.812 122.237 120.570 -0.243 0.000 2.389 138 I HA 0.368 4.538 4.170 -0.000 0.000 0.288 138 I C -0.960 175.027 176.117 -0.216 0.000 0.999 138 I CA -0.755 60.448 61.300 -0.161 0.000 1.129 138 I CB 1.533 39.465 38.000 -0.113 0.000 1.288 138 I HN 0.351 nan 8.210 nan 0.000 0.444 139 Y N 4.452 124.822 120.300 0.117 0.000 2.567 139 Y HA 0.576 5.126 4.550 -0.000 0.000 0.333 139 Y C 0.216 176.249 175.900 0.222 0.000 1.106 139 Y CA -0.909 57.264 58.100 0.123 0.000 1.157 139 Y CB 1.340 39.849 38.460 0.081 0.000 1.277 139 Y HN 0.417 nan 8.280 nan 0.000 0.490 140 R N 2.122 122.833 120.500 0.353 0.000 2.338 140 R HA 0.249 4.589 4.340 -0.000 0.000 0.317 140 R C -0.567 175.776 176.300 0.071 0.000 0.968 140 R CA -0.849 55.356 56.100 0.175 0.000 0.849 140 R CB 0.872 31.246 30.300 0.123 0.000 1.128 140 R HN 0.660 nan 8.270 nan 0.000 0.448 141 K N 4.684 125.080 120.400 -0.006 0.000 2.363 141 K HA -0.003 4.317 4.320 -0.000 0.000 0.289 141 K C 0.218 176.798 176.600 -0.035 0.000 1.063 141 K CA 0.206 56.483 56.287 -0.015 0.000 0.967 141 K CB 0.389 32.872 32.500 -0.028 0.000 0.987 141 K HN 0.794 nan 8.250 nan 0.000 0.473 142 N N 1.481 120.169 118.700 -0.021 0.000 2.454 142 N HA -0.102 4.638 4.740 -0.000 0.000 0.177 142 N C 0.051 175.548 175.510 -0.023 0.000 1.049 142 N CA -0.155 52.883 53.050 -0.020 0.000 0.887 142 N CB 0.150 38.633 38.487 -0.008 0.000 1.095 142 N HN 0.369 nan 8.380 nan 0.000 0.446 143 S N 1.388 117.073 115.700 -0.025 0.000 3.900 143 S HA 0.082 4.552 4.470 -0.000 0.000 0.248 143 S C -0.029 174.557 174.600 -0.023 0.000 1.310 143 S CA -0.572 57.614 58.200 -0.023 0.000 0.915 143 S CB -0.623 62.562 63.200 -0.026 0.000 1.588 143 S HN 0.077 nan 8.310 nan 0.000 0.472 144 T N 4.197 118.737 114.554 -0.022 0.000 2.833 144 T HA 0.100 4.450 4.350 -0.000 0.000 0.254 144 T C -0.143 174.547 174.700 -0.018 0.000 0.972 144 T CA 0.379 62.466 62.100 -0.022 0.000 1.246 144 T CB -0.517 68.338 68.868 -0.022 0.000 0.949 144 T HN 0.723 nan 8.240 nan 0.000 0.567 145 D N 1.016 121.406 120.400 -0.017 0.000 2.664 145 D HA 0.143 4.783 4.640 -0.000 0.000 0.292 145 D C -0.622 175.669 176.300 -0.013 0.000 1.214 145 D CA -0.708 53.284 54.000 -0.014 0.000 0.932 145 D CB 1.568 42.359 40.800 -0.015 0.000 1.420 145 D HN 0.098 nan 8.370 nan 0.000 0.471 146 E N 1.857 122.050 120.200 -0.011 0.000 2.480 146 E HA 0.145 4.495 4.350 -0.000 0.000 0.258 146 E C -1.849 174.745 176.600 -0.010 0.000 0.984 146 E CA -0.983 55.411 56.400 -0.010 0.000 0.930 146 E CB 0.430 30.125 29.700 -0.008 0.000 0.936 146 E HN 0.203 nan 8.360 nan 0.000 0.466 147 P HA -0.058 nan 4.420 nan 0.000 0.264 147 P C -0.444 176.853 177.300 -0.005 0.000 1.193 147 P CA 0.251 63.347 63.100 -0.006 0.000 0.763 147 P CB 0.727 32.425 31.700 -0.002 0.000 0.810 148 S N 0.721 116.417 115.700 -0.007 0.000 2.794 148 S HA 0.230 4.700 4.470 -0.000 0.000 0.299 148 S C 1.091 175.684 174.600 -0.011 0.000 1.179 148 S CA -0.694 57.501 58.200 -0.008 0.000 0.838 148 S CB 1.462 64.655 63.200 -0.012 0.000 1.206 148 S HN 0.404 nan 8.310 nan 0.000 0.523 149 E N 0.588 120.779 120.200 -0.015 0.000 2.130 149 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 149 E C 1.661 178.241 176.600 -0.034 0.000 0.998 149 E CA 1.492 57.878 56.400 -0.024 0.000 0.806 149 E CB -0.162 29.521 29.700 -0.028 0.000 0.738 149 E HN 0.552 nan 8.360 nan 0.000 0.459 150 K N 1.213 121.592 120.400 -0.033 0.000 2.113 150 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 150 K C 1.443 178.008 176.600 -0.058 0.000 1.047 150 K CA 2.015 58.276 56.287 -0.044 0.000 0.928 150 K CB -0.180 32.299 32.500 -0.035 0.000 0.716 150 K HN 0.218 nan 8.250 nan 0.000 0.446 151 D N -0.530 119.842 120.400 -0.045 0.000 2.218 151 D HA -0.129 4.510 4.640 -0.000 0.000 0.204 151 D C 1.485 177.735 176.300 -0.083 0.000 0.976 151 D CA 1.346 55.315 54.000 -0.052 0.000 0.853 151 D CB 0.052 40.841 40.800 -0.017 0.000 0.939 151 D HN 0.402 nan 8.370 nan 0.000 0.481 152 A N 0.631 123.415 122.820 -0.059 0.000 2.072 152 A HA 0.028 4.348 4.320 -0.000 0.000 0.216 152 A C 1.615 179.098 177.584 -0.169 0.000 1.156 152 A CA 0.024 52.028 52.037 -0.056 0.000 0.701 152 A CB -0.310 18.708 19.000 0.029 0.000 0.816 152 A HN 0.155 nan 8.150 nan 0.000 0.458 153 L N 1.427 122.562 121.223 -0.147 0.000 2.544 153 L HA 0.083 4.423 4.340 -0.000 0.000 0.240 153 L C -0.200 176.544 176.870 -0.210 0.000 1.421 153 L CA 0.069 54.822 54.840 -0.146 0.000 1.206 153 L CB -0.810 41.192 42.059 -0.094 0.000 1.463 153 L HN 0.455 nan 8.230 nan 0.000 0.437 154 Q N 1.947 121.521 119.800 -0.376 0.000 2.377 154 Q HA 0.478 4.818 4.340 -0.000 0.000 0.271 154 Q C -2.358 173.488 176.000 -0.257 0.000 1.077 154 Q CA -2.113 53.447 55.803 -0.404 0.000 0.820 154 Q CB 2.504 30.809 28.738 -0.723 0.000 1.347 154 Q HN 0.087 nan 8.270 nan 0.000 0.444 155 P HA -0.042 nan 4.420 nan 0.000 0.271 155 P C 0.338 177.739 177.300 0.168 0.000 1.218 155 P CA 0.158 63.277 63.100 0.031 0.000 0.780 155 P CB 0.750 32.466 31.700 0.028 0.000 0.901 156 G N 2.359 111.285 108.800 0.210 0.000 2.501 156 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.220 156 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.220 156 G C 1.603 176.663 174.900 0.267 0.000 1.114 156 G CA 0.283 45.547 45.100 0.273 0.000 0.757 156 G HN 0.405 nan 8.290 nan 0.000 0.559 157 R N 0.867 121.490 120.500 0.206 0.000 2.193 157 R HA 0.002 4.342 4.340 -0.000 0.000 0.229 157 R C 1.375 177.804 176.300 0.215 0.000 1.110 157 R CA 0.870 57.084 56.100 0.188 0.000 0.988 157 R CB -0.287 30.082 30.300 0.115 0.000 0.871 157 R HN 0.228 nan 8.270 nan 0.000 0.458 158 N N -0.107 118.738 118.700 0.241 0.000 2.314 158 N HA 0.053 4.793 4.740 -0.000 0.000 0.200 158 N C -0.522 175.187 175.510 0.331 0.000 1.135 158 N CA 0.094 53.296 53.050 0.254 0.000 0.835 158 N CB 0.137 38.733 38.487 0.182 0.000 0.989 158 N HN 0.191 nan 8.380 nan 0.000 0.478 159 L N 0.581 121.917 121.223 0.188 0.000 2.455 159 L HA 0.050 4.390 4.340 -0.000 0.000 0.272 159 L C 1.498 178.266 176.870 -0.169 0.000 1.174 159 L CA -0.282 54.439 54.840 -0.197 0.000 0.869 159 L CB 1.071 42.755 42.059 -0.624 0.000 1.130 159 L HN -0.097 nan 8.230 nan 0.000 0.474 160 V N 2.838 122.667 119.914 -0.142 0.000 2.500 160 V HA 0.152 4.272 4.120 -0.000 0.000 0.243 160 V C 0.736 176.754 176.094 -0.127 0.000 1.039 160 V CA 1.267 63.544 62.300 -0.038 0.000 1.053 160 V CB 0.009 31.866 31.823 0.057 0.000 0.695 160 V HN 0.854 nan 8.190 nan 0.000 0.463 161 A N -1.055 121.612 122.820 -0.254 0.000 2.574 161 A HA 0.908 5.228 4.320 -0.000 0.000 0.297 161 A C -0.964 176.455 177.584 -0.276 0.000 1.062 161 A CA 0.143 52.058 52.037 -0.202 0.000 0.686 161 A CB 1.711 20.676 19.000 -0.058 0.000 1.285 161 A HN 0.776 nan 8.150 nan 0.000 0.403 162 A N -0.018 122.663 122.820 -0.232 0.000 2.612 162 A HA 1.028 5.348 4.320 -0.000 0.000 0.293 162 A C -0.111 177.255 177.584 -0.363 0.000 1.075 162 A CA 0.106 51.962 52.037 -0.301 0.000 0.680 162 A CB 1.186 19.964 19.000 -0.369 0.000 1.279 162 A HN 2.756 nan 8.150 nan 0.000 0.411 163 G N -0.964 107.317 108.800 -0.866 0.000 2.325 163 G HA2 0.690 4.650 3.960 -0.000 0.000 0.295 163 G HA3 0.690 4.650 3.960 -0.000 0.000 0.295 163 G C -1.474 172.835 174.900 -0.985 0.000 1.274 163 G CA 0.389 45.006 45.100 -0.804 0.000 0.857 163 G HN 2.257 nan 8.290 nan 0.000 0.499 164 Y N -2.655 117.330 120.300 -0.526 0.000 2.656 164 Y HA 0.858 5.408 4.550 -0.000 0.000 0.334 164 Y C -0.402 175.434 175.900 -0.107 0.000 1.179 164 Y CA -1.376 56.557 58.100 -0.279 0.000 1.050 164 Y CB 1.278 39.608 38.460 -0.216 0.000 1.308 164 Y HN 1.449 nan 8.280 nan 0.000 0.456 165 A N 2.123 124.990 122.820 0.078 0.000 2.319 165 A HA 0.689 5.008 4.320 -0.000 0.000 0.310 165 A C -2.051 175.304 177.584 -0.382 0.000 1.152 165 A CA -0.644 51.311 52.037 -0.136 0.000 0.783 165 A CB 1.152 20.090 19.000 -0.103 0.000 1.184 165 A HN 0.880 nan 8.150 nan 0.000 0.474 166 L N 3.198 124.232 121.223 -0.315 0.000 2.280 166 L HA 0.601 4.941 4.340 -0.000 0.000 0.287 166 L C -1.504 175.170 176.870 -0.325 0.000 1.023 166 L CA -0.293 54.344 54.840 -0.340 0.000 0.819 166 L CB 0.432 42.356 42.059 -0.224 0.000 1.212 166 L HN 0.572 nan 8.230 nan 0.000 0.420 167 Y N 5.395 125.716 120.300 0.034 0.000 2.817 167 Y HA 0.559 5.109 4.550 -0.000 0.000 0.339 167 Y C 1.031 176.935 175.900 0.007 0.000 1.281 167 Y CA -0.336 57.781 58.100 0.029 0.000 1.564 167 Y CB -0.005 38.476 38.460 0.035 0.000 1.628 167 Y HN 0.701 nan 8.280 nan 0.000 0.489 168 G N 0.490 109.337 108.800 0.079 0.000 3.329 168 G HA2 0.090 4.050 3.960 -0.000 0.000 0.180 168 G HA3 0.090 4.050 3.960 -0.000 0.000 0.180 168 G C 1.212 176.141 174.900 0.048 0.000 1.640 168 G CA 0.152 45.278 45.100 0.043 0.000 1.018 168 G HN 0.394 nan 8.290 nan 0.000 0.581 169 S N -0.541 115.176 115.700 0.029 0.000 2.423 169 S HA 0.418 4.888 4.470 -0.000 0.000 0.231 169 S C 0.917 175.535 174.600 0.030 0.000 1.014 169 S CA 1.066 59.281 58.200 0.024 0.000 0.965 169 S CB -0.207 63.003 63.200 0.016 0.000 0.785 169 S HN 1.279 nan 8.310 nan 0.000 0.495 170 A N 0.282 123.123 122.820 0.036 0.000 2.556 170 A HA 0.687 5.007 4.320 -0.000 0.000 0.294 170 A C -0.541 177.081 177.584 0.063 0.000 1.091 170 A CA -0.717 51.345 52.037 0.042 0.000 0.704 170 A CB 1.162 20.181 19.000 0.032 0.000 1.300 170 A HN 0.133 nan 8.150 nan 0.000 0.406 171 T N 1.834 116.442 114.554 0.091 0.000 2.806 171 T HA 0.582 4.931 4.350 -0.000 0.000 0.290 171 T C -0.227 174.577 174.700 0.172 0.000 0.966 171 T CA 0.158 62.350 62.100 0.154 0.000 1.060 171 T CB 0.460 69.480 68.868 0.252 0.000 0.927 171 T HN 0.640 nan 8.240 nan 0.000 0.485 172 M N 3.912 123.588 119.600 0.125 0.000 2.501 172 M HA 0.647 5.127 4.480 -0.000 0.000 0.293 172 M C -2.087 174.238 176.300 0.042 0.000 1.192 172 M CA -0.985 54.395 55.300 0.133 0.000 0.886 172 M CB 2.117 34.714 32.600 -0.006 0.000 1.710 172 M HN 0.526 nan 8.290 nan 0.000 0.457 173 L N 4.612 125.836 121.223 0.001 0.000 2.343 173 L HA 0.634 4.973 4.340 -0.000 0.000 0.278 173 L C -1.621 175.143 176.870 -0.177 0.000 0.996 173 L CA -0.736 53.975 54.840 -0.215 0.000 0.831 173 L CB 1.772 43.457 42.059 -0.623 0.000 1.232 173 L HN 0.539 nan 8.230 nan 0.000 0.413 174 V N 5.802 125.465 119.914 -0.418 0.000 2.370 174 V HA 0.352 4.472 4.120 -0.000 0.000 0.279 174 V C -0.244 175.666 176.094 -0.307 0.000 1.029 174 V CA -0.476 61.563 62.300 -0.435 0.000 0.870 174 V CB 1.539 32.841 31.823 -0.868 0.000 0.984 174 V HN 0.497 nan 8.190 nan 0.000 0.451 175 L N 5.411 126.593 121.223 -0.069 0.000 2.322 175 L HA 0.914 5.253 4.340 -0.000 0.000 0.281 175 L C 0.007 176.912 176.870 0.058 0.000 1.014 175 L CA -0.239 54.618 54.840 0.029 0.000 0.815 175 L CB 1.481 43.618 42.059 0.129 0.000 1.247 175 L HN 0.709 nan 8.230 nan 0.000 0.421 176 A N 6.403 129.276 122.820 0.087 0.000 2.356 176 A HA 0.916 5.236 4.320 -0.000 0.000 0.310 176 A C -0.840 176.925 177.584 0.301 0.000 1.075 176 A CA -0.543 51.605 52.037 0.186 0.000 0.746 176 A CB 1.132 20.271 19.000 0.231 0.000 1.221 176 A HN 0.772 nan 8.150 nan 0.000 0.443 177 M N 1.508 121.287 119.600 0.299 0.000 2.716 177 M HA 0.276 4.756 4.480 -0.000 0.000 0.278 177 M C 1.053 177.503 176.300 0.250 0.000 1.281 177 M CA -0.687 54.794 55.300 0.300 0.000 0.814 177 M CB 1.752 34.466 32.600 0.190 0.000 1.719 177 M HN 0.487 nan 8.290 nan 0.000 0.457 178 V N 2.012 122.061 119.914 0.225 0.000 2.363 178 V HA -0.291 3.829 4.120 -0.000 0.000 0.254 178 V C 1.708 177.847 176.094 0.075 0.000 1.074 178 V CA 2.949 65.331 62.300 0.137 0.000 1.069 178 V CB -0.593 31.301 31.823 0.118 0.000 0.659 178 V HN 0.976 nan 8.190 nan 0.000 0.455 179 N N -0.004 118.748 118.700 0.086 0.000 2.461 179 N HA 0.315 5.055 4.740 -0.000 0.000 0.188 179 N C 0.597 176.148 175.510 0.069 0.000 1.134 179 N CA 1.085 54.175 53.050 0.067 0.000 0.878 179 N CB 0.481 39.006 38.487 0.063 0.000 0.972 179 N HN 0.783 nan 8.380 nan 0.000 0.456 180 G N -1.205 107.639 108.800 0.074 0.000 2.369 180 G HA2 0.189 4.149 3.960 -0.000 0.000 0.295 180 G HA3 0.189 4.149 3.960 -0.000 0.000 0.295 180 G C -2.156 172.787 174.900 0.071 0.000 1.298 180 G CA -0.473 44.659 45.100 0.054 0.000 0.940 180 G HN 0.069 nan 8.290 nan 0.000 0.536 181 V N 0.748 120.680 119.914 0.029 0.000 2.495 181 V HA 0.681 4.801 4.120 -0.000 0.000 0.298 181 V C -0.235 175.831 176.094 -0.047 0.000 1.031 181 V CA -0.860 61.444 62.300 0.007 0.000 0.871 181 V CB 1.665 33.478 31.823 -0.016 0.000 0.988 181 V HN 0.721 nan 8.190 nan 0.000 0.432 182 N N 2.149 120.793 118.700 -0.095 0.000 2.249 182 N HA 0.603 5.343 4.740 -0.000 0.000 0.296 182 N C -1.236 174.027 175.510 -0.411 0.000 1.051 182 N CA -0.436 52.428 53.050 -0.310 0.000 0.815 182 N CB 1.825 40.020 38.487 -0.486 0.000 1.487 182 N HN 0.631 nan 8.380 nan 0.000 0.475 183 C N 1.904 120.907 119.300 -0.495 0.000 2.319 183 C HA 0.543 5.003 4.460 -0.000 0.000 0.335 183 C C -0.768 173.890 174.990 -0.554 0.000 1.274 183 C CA -0.738 58.069 59.018 -0.352 0.000 1.806 183 C CB -1.245 26.409 27.740 -0.144 0.000 2.329 183 C HN 0.593 nan 8.230 nan 0.000 0.524 184 F N 2.988 122.873 119.950 -0.108 0.000 2.477 184 F HA 0.513 5.040 4.527 -0.000 0.000 0.335 184 F C 0.207 176.120 175.800 0.189 0.000 1.130 184 F CA -0.701 57.296 58.000 -0.006 0.000 0.948 184 F CB 1.201 40.145 39.000 -0.094 0.000 1.154 184 F HN 0.424 nan 8.300 nan 0.000 0.439 185 M N 4.378 124.166 119.600 0.313 0.000 2.216 185 M HA 0.460 4.940 4.480 -0.000 0.000 0.356 185 M C -1.262 175.165 176.300 0.212 0.000 1.205 185 M CA -0.738 54.707 55.300 0.242 0.000 1.122 185 M CB 0.937 33.601 32.600 0.106 0.000 1.571 185 M HN 0.537 nan 8.290 nan 0.000 0.464 186 L N 5.010 126.252 121.223 0.032 0.000 2.290 186 L HA 0.362 4.701 4.340 -0.000 0.000 0.284 186 L C -0.812 175.933 176.870 -0.208 0.000 1.078 186 L CA 0.365 54.959 54.840 -0.410 0.000 0.815 186 L CB 0.473 42.152 42.059 -0.633 0.000 1.162 186 L HN 0.665 nan 8.230 nan 0.000 0.435 187 D N 7.324 127.601 120.400 -0.205 0.000 2.456 187 D HA 0.262 4.902 4.640 -0.000 0.000 0.219 187 D C -1.807 174.410 176.300 -0.139 0.000 1.126 187 D CA -2.006 51.925 54.000 -0.114 0.000 0.890 187 D CB 1.559 42.319 40.800 -0.068 0.000 1.025 187 D HN 0.420 nan 8.370 nan 0.000 0.511 188 P HA -0.114 nan 4.420 nan 0.000 0.225 188 P C 1.062 178.318 177.300 -0.074 0.000 1.148 188 P CA 0.492 63.530 63.100 -0.103 0.000 0.779 188 P CB 0.389 32.045 31.700 -0.073 0.000 0.780 189 A N 1.334 124.118 122.820 -0.059 0.000 1.877 189 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 189 A C 2.145 179.703 177.584 -0.043 0.000 1.186 189 A CA 1.811 53.823 52.037 -0.042 0.000 0.620 189 A CB -1.322 17.659 19.000 -0.032 0.000 0.822 189 A HN 0.376 nan 8.150 nan 0.000 0.443 190 I N -4.488 116.052 120.570 -0.050 0.000 4.018 190 I HA 0.477 4.646 4.170 -0.000 0.000 0.337 190 I C 1.035 177.116 176.117 -0.060 0.000 1.327 190 I CA 0.377 61.651 61.300 -0.044 0.000 1.100 190 I CB -0.251 37.731 38.000 -0.030 0.000 1.025 190 I HN 0.351 nan 8.210 nan 0.000 0.396 191 G N 2.200 110.944 108.800 -0.093 0.000 2.350 191 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.298 191 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.298 191 G C -0.356 174.466 174.900 -0.130 0.000 1.037 191 G CA 0.669 45.694 45.100 -0.125 0.000 1.074 191 G HN 0.652 nan 8.290 nan 0.000 0.511 192 E N -1.115 118.990 120.200 -0.158 0.000 2.272 192 E HA 0.700 5.050 4.350 -0.000 0.000 0.269 192 E C -0.639 175.877 176.600 -0.141 0.000 0.877 192 E CA -0.935 55.409 56.400 -0.092 0.000 0.755 192 E CB 0.756 30.443 29.700 -0.021 0.000 1.192 192 E HN 0.079 nan 8.360 nan 0.000 0.422 193 F N 4.070 124.028 119.950 0.013 0.000 2.411 193 F HA 0.364 4.891 4.527 -0.000 0.000 0.355 193 F C -0.072 175.806 175.800 0.130 0.000 1.117 193 F CA -0.577 57.454 58.000 0.052 0.000 1.139 193 F CB 0.657 39.643 39.000 -0.023 0.000 1.120 193 F HN 0.288 nan 8.300 nan 0.000 0.493 194 I N 5.313 126.080 120.570 0.328 0.000 2.354 194 I HA 0.161 4.331 4.170 -0.000 0.000 0.292 194 I C -0.276 175.981 176.117 0.233 0.000 0.989 194 I CA -1.097 60.352 61.300 0.248 0.000 1.188 194 I CB 1.311 39.381 38.000 0.116 0.000 1.342 194 I HN 0.337 nan 8.210 nan 0.000 0.457 195 L N 8.621 129.943 121.223 0.165 0.000 2.600 195 L HA 0.062 4.402 4.340 -0.000 0.000 0.278 195 L C 0.971 177.731 176.870 -0.183 0.000 1.139 195 L CA 0.506 55.184 54.840 -0.270 0.000 0.933 195 L CB 0.333 42.235 42.059 -0.261 0.000 1.266 195 L HN 0.542 nan 8.230 nan 0.000 0.471 196 V N 0.160 119.953 119.914 -0.202 0.000 3.307 196 V HA 0.383 4.503 4.120 -0.000 0.000 0.253 196 V C 0.346 176.359 176.094 -0.134 0.000 1.149 196 V CA 0.356 62.590 62.300 -0.110 0.000 1.112 196 V CB -0.016 31.779 31.823 -0.048 0.000 0.777 196 V HN 0.733 nan 8.190 nan 0.000 0.464 197 D N 0.486 120.753 120.400 -0.223 0.000 2.855 197 D HA 0.461 5.101 4.640 -0.000 0.000 0.241 197 D C -0.881 175.275 176.300 -0.239 0.000 1.277 197 D CA -0.301 53.591 54.000 -0.181 0.000 0.918 197 D CB 2.592 43.312 40.800 -0.133 0.000 1.462 197 D HN 0.223 nan 8.370 nan 0.000 0.559 198 R N 2.075 122.482 120.500 -0.155 0.000 2.474 198 R HA 0.400 4.740 4.340 -0.000 0.000 0.295 198 R C 0.189 176.448 176.300 -0.069 0.000 0.980 198 R CA -0.512 55.516 56.100 -0.119 0.000 0.934 198 R CB 0.762 31.030 30.300 -0.053 0.000 1.101 198 R HN 0.464 nan 8.270 nan 0.000 0.469 199 N N 1.274 119.948 118.700 -0.043 0.000 2.652 199 N HA -0.187 4.552 4.740 -0.000 0.000 0.281 199 N C -0.837 174.651 175.510 -0.036 0.000 1.084 199 N CA 0.158 53.196 53.050 -0.020 0.000 0.775 199 N CB -0.400 38.087 38.487 -0.000 0.000 0.923 199 N HN 0.162 nan 8.380 nan 0.000 0.558 200 V N 1.735 121.618 119.914 -0.052 0.000 2.521 200 V HA 0.122 4.242 4.120 -0.000 0.000 0.286 200 V C 0.675 176.745 176.094 -0.040 0.000 1.034 200 V CA 0.541 62.809 62.300 -0.053 0.000 1.045 200 V CB 1.191 32.974 31.823 -0.066 0.000 0.974 200 V HN 0.219 nan 8.190 nan 0.000 0.480 201 K N 4.914 125.292 120.400 -0.037 0.000 2.541 201 K HA 0.502 4.821 4.320 -0.000 0.000 0.250 201 K C -0.589 175.991 176.600 -0.034 0.000 0.950 201 K CA -0.714 55.553 56.287 -0.032 0.000 0.805 201 K CB 2.729 35.213 32.500 -0.028 0.000 1.166 201 K HN 0.601 nan 8.250 nan 0.000 0.430 202 I N 2.757 123.307 120.570 -0.032 0.000 2.813 202 I HA -0.030 4.140 4.170 -0.000 0.000 0.287 202 I C 0.135 176.229 176.117 -0.037 0.000 1.196 202 I CA 0.131 61.411 61.300 -0.034 0.000 1.421 202 I CB 0.518 38.504 38.000 -0.024 0.000 1.365 202 I HN 0.458 nan 8.210 nan 0.000 0.591 203 K N 6.365 126.733 120.400 -0.053 0.000 2.469 203 K HA -0.031 4.289 4.320 -0.000 0.000 0.274 203 K C 0.800 177.375 176.600 -0.041 0.000 0.983 203 K CA 0.012 56.262 56.287 -0.061 0.000 0.974 203 K CB 0.493 32.928 32.500 -0.108 0.000 0.913 203 K HN 0.538 nan 8.250 nan 0.000 0.493 204 K N 1.429 121.811 120.400 -0.031 0.000 2.057 204 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 204 K C 0.597 177.196 176.600 -0.002 0.000 1.049 204 K CA 1.277 57.556 56.287 -0.013 0.000 0.931 204 K CB 0.118 32.613 32.500 -0.008 0.000 0.714 204 K HN 0.353 nan 8.250 nan 0.000 0.440 205 K N 0.082 120.473 120.400 -0.016 0.000 2.482 205 K HA 0.288 4.608 4.320 -0.000 0.000 0.251 205 K C -0.775 175.782 176.600 -0.071 0.000 0.936 205 K CA -0.560 55.728 56.287 0.002 0.000 0.791 205 K CB 2.069 34.588 32.500 0.032 0.000 1.213 205 K HN 0.095 nan 8.250 nan 0.000 0.428 206 G N 0.028 108.781 108.800 -0.078 0.000 2.795 206 G HA2 0.361 4.321 3.960 -0.000 0.000 0.267 206 G HA3 0.361 4.321 3.960 -0.000 0.000 0.267 206 G C -0.271 174.343 174.900 -0.476 0.000 1.362 206 G CA -0.534 44.420 45.100 -0.243 0.000 1.048 206 G HN 0.585 nan 8.290 nan 0.000 0.547 207 S N -1.154 114.175 115.700 -0.619 0.000 3.073 207 S HA 0.435 4.905 4.470 -0.000 0.000 0.252 207 S C -0.333 173.932 174.600 -0.558 0.000 0.953 207 S CA -0.367 57.256 58.200 -0.961 0.000 1.105 207 S CB 0.039 62.946 63.200 -0.488 0.000 1.070 207 S HN 0.361 nan 8.310 nan 0.000 0.574 208 I N 2.805 123.220 120.570 -0.258 0.000 2.571 208 I HA 0.406 4.575 4.170 -0.000 0.000 0.289 208 I C -1.273 175.038 176.117 0.322 0.000 1.115 208 I CA -0.800 60.563 61.300 0.106 0.000 1.045 208 I CB 2.052 40.151 38.000 0.166 0.000 1.238 208 I HN 0.469 nan 8.210 nan 0.000 0.424 209 Y N 3.288 123.758 120.300 0.284 0.000 2.409 209 Y HA 0.756 5.306 4.550 -0.000 0.000 0.339 209 Y C -0.261 175.776 175.900 0.227 0.000 1.033 209 Y CA -1.289 56.982 58.100 0.284 0.000 1.094 209 Y CB 1.677 40.291 38.460 0.258 0.000 1.210 209 Y HN 0.460 nan 8.280 nan 0.000 0.456 210 S N 5.837 121.693 115.700 0.260 0.000 2.659 210 S HA 0.774 5.244 4.470 -0.000 0.000 0.312 210 S C -1.307 173.411 174.600 0.196 0.000 1.114 210 S CA -0.562 57.794 58.200 0.260 0.000 1.063 210 S CB 0.082 63.571 63.200 0.481 0.000 0.996 210 S HN 0.867 nan 8.310 nan 0.000 0.478 211 I N 3.835 124.428 120.570 0.037 0.000 2.800 211 I HA 0.345 4.515 4.170 -0.000 0.000 0.294 211 I C -1.598 174.094 176.117 -0.708 0.000 1.538 211 I CA -0.650 60.470 61.300 -0.300 0.000 1.010 211 I CB 1.760 39.672 38.000 -0.147 0.000 1.381 211 I HN 0.598 nan 8.210 nan 0.000 0.462 212 N N 5.324 123.442 118.700 -0.971 0.000 2.508 212 N HA 0.129 4.868 4.740 -0.000 0.000 0.253 212 N C 0.401 175.808 175.510 -0.171 0.000 1.145 212 N CA 0.271 52.852 53.050 -0.782 0.000 0.973 212 N CB 0.426 38.555 38.487 -0.597 0.000 1.305 212 N HN 0.572 nan 8.380 nan 0.000 0.506 213 E N 1.358 121.502 120.200 -0.093 0.000 2.515 213 E HA -0.066 4.284 4.350 -0.000 0.000 0.201 213 E C 1.236 177.745 176.600 -0.151 0.000 1.071 213 E CA 0.230 56.664 56.400 0.057 0.000 0.880 213 E CB 0.141 29.899 29.700 0.097 0.000 0.828 213 E HN 0.673 nan 8.360 nan 0.000 0.540 214 G N -0.027 108.593 108.800 -0.300 0.000 2.776 214 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.209 214 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.209 214 G C 0.643 175.247 174.900 -0.493 0.000 1.145 214 G CA 0.175 45.044 45.100 -0.385 0.000 0.791 214 G HN 0.229 nan 8.290 nan 0.000 0.530 215 Y N 0.075 120.151 120.300 -0.374 0.000 2.555 215 Y HA 0.477 5.027 4.550 -0.000 0.000 0.259 215 Y C 2.329 177.474 175.900 -1.258 0.000 1.179 215 Y CA -0.895 56.847 58.100 -0.596 0.000 1.230 215 Y CB -0.007 38.210 38.460 -0.406 0.000 1.146 215 Y HN 0.182 nan 8.280 nan 0.000 0.526 216 A N 0.625 122.881 122.820 -0.941 0.000 1.958 216 A HA -0.315 4.005 4.320 -0.000 0.000 0.221 216 A C 2.279 179.579 177.584 -0.474 0.000 1.178 216 A CA 2.131 53.693 52.037 -0.792 0.000 0.642 216 A CB -0.431 18.414 19.000 -0.258 0.000 0.816 216 A HN 0.432 nan 8.150 nan 0.000 0.453 217 K N -0.481 119.731 120.400 -0.313 0.000 2.362 217 K HA -0.120 4.200 4.320 -0.000 0.000 0.200 217 K C 0.944 177.466 176.600 -0.130 0.000 1.046 217 K CA 1.515 57.705 56.287 -0.161 0.000 0.952 217 K CB -0.057 32.382 32.500 -0.101 0.000 0.753 217 K HN 0.657 nan 8.250 nan 0.000 0.466 218 E N -0.641 119.439 120.200 -0.201 0.000 2.583 218 E HA 0.092 4.442 4.350 -0.000 0.000 0.213 218 E C -0.767 175.873 176.600 0.066 0.000 0.989 218 E CA -0.482 55.875 56.400 -0.071 0.000 0.991 218 E CB 0.400 30.069 29.700 -0.051 0.000 1.040 218 E HN 0.013 nan 8.360 nan 0.000 0.481 219 F N 2.782 122.729 119.950 -0.005 0.000 2.471 219 F HA 0.102 4.629 4.527 -0.000 0.000 0.353 219 F C 0.977 176.753 175.800 -0.039 0.000 1.113 219 F CA -2.031 55.953 58.000 -0.026 0.000 1.262 219 F CB 0.114 39.095 39.000 -0.031 0.000 1.146 219 F HN -0.026 nan 8.300 nan 0.000 0.578 220 D N 3.465 123.950 120.400 0.141 0.000 2.357 220 D HA 0.118 4.758 4.640 -0.000 0.000 0.242 220 D C -1.874 174.392 176.300 -0.057 0.000 1.153 220 D CA -1.387 52.628 54.000 0.025 0.000 0.918 220 D CB 0.200 41.000 40.800 -0.001 0.000 1.181 220 D HN 0.231 nan 8.370 nan 0.000 0.435 221 P HA -0.275 nan 4.420 nan 0.000 0.218 221 P C 0.987 178.055 177.300 -0.387 0.000 1.146 221 P CA 1.608 64.643 63.100 -0.108 0.000 0.813 221 P CB 0.016 31.755 31.700 0.066 0.000 0.778 222 A N 0.367 122.803 122.820 -0.640 0.000 1.854 222 A HA -0.117 4.203 4.320 -0.000 0.000 0.214 222 A C 2.325 179.577 177.584 -0.554 0.000 1.192 222 A CA 1.242 52.743 52.037 -0.894 0.000 0.611 222 A CB -1.241 16.898 19.000 -1.436 0.000 0.832 222 A HN 0.011 nan 8.150 nan 0.000 0.442 223 I N 0.455 120.748 120.570 -0.462 0.000 2.179 223 I HA -0.196 3.974 4.170 -0.000 0.000 0.242 223 I C 2.549 178.570 176.117 -0.160 0.000 1.088 223 I CA 2.122 63.241 61.300 -0.302 0.000 1.357 223 I CB -1.951 35.808 38.000 -0.402 0.000 1.051 223 I HN 0.271 nan 8.210 nan 0.000 0.409 224 T N 0.247 114.752 114.554 -0.082 0.000 2.720 224 T HA -0.252 4.098 4.350 -0.000 0.000 0.268 224 T C 1.841 176.523 174.700 -0.029 0.000 1.037 224 T CA 1.776 63.889 62.100 0.021 0.000 1.144 224 T CB -0.248 68.650 68.868 0.050 0.000 0.864 224 T HN 0.423 nan 8.240 nan 0.000 0.444 225 E N -0.352 119.802 120.200 -0.076 0.000 2.072 225 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 225 E C 2.055 178.620 176.600 -0.058 0.000 0.985 225 E CA 0.814 57.181 56.400 -0.055 0.000 0.801 225 E CB -0.218 29.451 29.700 -0.051 0.000 0.750 225 E HN 0.601 nan 8.360 nan 0.000 0.452 226 Y N 1.255 121.436 120.300 -0.200 0.000 2.165 226 Y HA -0.212 4.338 4.550 -0.000 0.000 0.286 226 Y C 1.921 177.668 175.900 -0.255 0.000 1.155 226 Y CA 1.781 59.754 58.100 -0.213 0.000 1.164 226 Y CB -0.185 38.143 38.460 -0.220 0.000 0.978 226 Y HN 0.050 nan 8.280 nan 0.000 0.513 227 I N -0.231 120.190 120.570 -0.248 0.000 2.127 227 I HA -0.349 3.821 4.170 -0.000 0.000 0.241 227 I C 2.191 178.094 176.117 -0.357 0.000 1.075 227 I CA 1.617 62.683 61.300 -0.390 0.000 1.334 227 I CB -0.510 37.401 38.000 -0.147 0.000 1.040 227 I HN 0.181 nan 8.210 nan 0.000 0.405 228 Q N 0.186 119.900 119.800 -0.143 0.000 2.291 228 Q HA -0.199 4.141 4.340 -0.000 0.000 0.206 228 Q C 2.125 178.115 176.000 -0.017 0.000 0.976 228 Q CA 1.267 57.078 55.803 0.013 0.000 0.875 228 Q CB -0.410 28.355 28.738 0.044 0.000 0.927 228 Q HN 0.305 nan 8.270 nan 0.000 0.450 229 R N -0.245 120.135 120.500 -0.200 0.000 2.193 229 R HA -0.017 4.323 4.340 -0.000 0.000 0.213 229 R C 1.253 177.323 176.300 -0.383 0.000 1.055 229 R CA 0.779 56.739 56.100 -0.235 0.000 0.995 229 R CB 0.281 30.423 30.300 -0.263 0.000 0.893 229 R HN -0.057 nan 8.270 nan 0.000 0.459 230 K N 0.294 120.345 120.400 -0.582 0.000 2.186 230 K HA -0.013 4.307 4.320 -0.000 0.000 0.202 230 K C 1.559 177.918 176.600 -0.401 0.000 1.052 230 K CA 1.121 56.988 56.287 -0.701 0.000 0.965 230 K CB 0.199 32.062 32.500 -1.062 0.000 0.746 230 K HN 0.231 nan 8.250 nan 0.000 0.457 231 K N -0.369 119.821 120.400 -0.349 0.000 2.166 231 K HA 0.083 4.403 4.320 -0.000 0.000 0.201 231 K C 0.174 176.414 176.600 -0.601 0.000 1.052 231 K CA 0.608 56.633 56.287 -0.437 0.000 0.969 231 K CB 0.204 32.390 32.500 -0.523 0.000 0.761 231 K HN -0.045 nan 8.250 nan 0.000 0.459 232 F N 2.880 122.763 119.950 -0.113 0.000 2.453 232 F HA 0.257 4.784 4.527 -0.000 0.000 0.358 232 F C -2.336 173.403 175.800 -0.101 0.000 1.129 232 F CA -2.813 55.138 58.000 -0.081 0.000 1.200 232 F CB 0.878 39.837 39.000 -0.067 0.000 1.431 232 F HN -0.164 nan 8.300 nan 0.000 0.503 233 P HA 0.122 nan 4.420 nan 0.000 0.271 233 P C -2.282 175.025 177.300 0.012 0.000 1.226 233 P CA -1.061 62.024 63.100 -0.025 0.000 0.765 233 P CB 1.449 33.129 31.700 -0.034 0.000 0.835 234 P HA -0.190 nan 4.420 nan 0.000 0.212 234 P C 0.294 177.599 177.300 0.009 0.000 1.174 234 P CA 1.669 64.770 63.100 0.003 0.000 0.934 234 P CB -0.236 31.458 31.700 -0.009 0.000 0.791 235 D N -0.168 120.235 120.400 0.005 0.000 2.348 235 D HA -0.042 4.598 4.640 -0.000 0.000 0.253 235 D C -0.282 176.027 176.300 0.015 0.000 1.161 235 D CA -0.252 53.755 54.000 0.010 0.000 0.876 235 D CB -0.305 40.501 40.800 0.010 0.000 1.160 235 D HN 0.036 nan 8.370 nan 0.000 0.459 236 N N 1.871 120.582 118.700 0.019 0.000 2.484 236 N HA -0.004 4.736 4.740 -0.000 0.000 0.295 236 N C -0.270 175.253 175.510 0.022 0.000 1.240 236 N CA -0.133 52.931 53.050 0.023 0.000 1.085 236 N CB 0.152 38.654 38.487 0.026 0.000 1.465 236 N HN 0.433 nan 8.380 nan 0.000 0.496 237 S N 1.128 116.841 115.700 0.023 0.000 2.768 237 S HA 0.702 5.171 4.470 -0.000 0.000 0.300 237 S C -0.010 174.611 174.600 0.035 0.000 1.122 237 S CA -1.138 57.080 58.200 0.031 0.000 0.995 237 S CB 1.349 64.573 63.200 0.040 0.000 1.195 237 S HN 0.371 nan 8.310 nan 0.000 0.547 238 A N 1.628 124.479 122.820 0.050 0.000 2.454 238 A HA 0.597 4.917 4.320 -0.000 0.000 0.260 238 A C -2.355 175.288 177.584 0.099 0.000 1.106 238 A CA -1.144 50.927 52.037 0.057 0.000 0.780 238 A CB -1.124 17.907 19.000 0.052 0.000 1.044 238 A HN 0.632 nan 8.150 nan 0.000 0.498 239 P HA 0.222 nan 4.420 nan 0.000 0.272 239 P C -0.684 176.773 177.300 0.263 0.000 1.240 239 P CA -0.091 63.061 63.100 0.087 0.000 0.791 239 P CB 0.222 31.905 31.700 -0.028 0.000 0.978 240 Y N -0.112 120.208 120.300 0.033 0.000 2.336 240 Y HA 0.422 4.972 4.550 -0.000 0.000 0.331 240 Y C 1.495 177.512 175.900 0.194 0.000 1.211 240 Y CA -0.553 57.633 58.100 0.142 0.000 1.346 240 Y CB -0.156 38.449 38.460 0.241 0.000 1.271 240 Y HN 0.349 nan 8.280 nan 0.000 0.538 241 G N 0.587 109.525 108.800 0.230 0.000 2.476 241 G HA2 0.538 4.497 3.960 -0.000 0.000 0.269 241 G HA3 0.538 4.497 3.960 -0.000 0.000 0.269 241 G C -1.006 173.885 174.900 -0.015 0.000 1.195 241 G CA -0.384 44.780 45.100 0.105 0.000 0.843 241 G HN 0.795 nan 8.290 nan 0.000 0.545 242 A N 1.787 124.513 122.820 -0.156 0.000 2.324 242 A HA 0.907 5.227 4.320 -0.000 0.000 0.330 242 A C -0.033 177.442 177.584 -0.182 0.000 1.165 242 A CA -0.732 51.044 52.037 -0.435 0.000 0.813 242 A CB 1.189 19.905 19.000 -0.474 0.000 1.197 242 A HN 0.540 nan 8.150 nan 0.000 0.484 243 R N 0.615 121.034 120.500 -0.136 0.000 2.515 243 R HA 0.326 4.666 4.340 -0.000 0.000 0.278 243 R C -2.398 173.994 176.300 0.154 0.000 1.107 243 R CA -0.379 55.729 56.100 0.012 0.000 0.945 243 R CB 1.443 31.757 30.300 0.023 0.000 1.219 243 R HN 0.793 nan 8.270 nan 0.000 0.434 244 Y N 2.603 122.910 120.300 0.012 0.000 2.441 244 Y HA 0.149 4.699 4.550 -0.000 0.000 0.345 244 Y C 0.537 176.481 175.900 0.073 0.000 1.129 244 Y CA -0.377 57.768 58.100 0.075 0.000 1.333 244 Y CB 0.791 39.291 38.460 0.066 0.000 1.104 244 Y HN 0.346 nan 8.280 nan 0.000 0.551 245 V N 2.963 122.773 119.914 -0.173 0.000 2.407 245 V HA -0.088 4.032 4.120 -0.000 0.000 0.248 245 V C 1.815 177.774 176.094 -0.226 0.000 1.055 245 V CA 2.519 64.729 62.300 -0.150 0.000 1.049 245 V CB -0.837 30.916 31.823 -0.116 0.000 0.662 245 V HN 1.182 nan 8.190 nan 0.000 0.455 246 G N -0.829 107.666 108.800 -0.508 0.000 2.179 246 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.220 246 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.220 246 G C 0.298 175.103 174.900 -0.157 0.000 0.990 246 G CA 0.181 45.068 45.100 -0.354 0.000 0.646 246 G HN 0.504 nan 8.290 nan 0.000 0.517 247 S N 0.167 115.760 115.700 -0.178 0.000 2.640 247 S HA 0.572 5.041 4.470 -0.000 0.000 0.320 247 S C 1.159 175.648 174.600 -0.184 0.000 1.097 247 S CA 0.247 58.379 58.200 -0.115 0.000 1.092 247 S CB 1.208 64.356 63.200 -0.086 0.000 0.988 247 S HN 0.442 nan 8.310 nan 0.000 0.470 248 M N 4.713 124.214 119.600 -0.164 0.000 2.088 248 M HA -0.132 4.348 4.480 -0.000 0.000 0.256 248 M C 1.314 177.359 176.300 -0.426 0.000 1.071 248 M CA 2.327 57.432 55.300 -0.324 0.000 1.097 248 M CB -0.372 32.115 32.600 -0.187 0.000 1.315 248 M HN 0.565 nan 8.290 nan 0.000 0.406 249 V N 0.981 120.692 119.914 -0.337 0.000 2.332 249 V HA -0.289 3.830 4.120 -0.000 0.000 0.248 249 V C 2.716 178.594 176.094 -0.361 0.000 1.055 249 V CA 2.038 64.067 62.300 -0.451 0.000 1.038 249 V CB -1.711 29.912 31.823 -0.334 0.000 0.651 249 V HN 0.702 nan 8.190 nan 0.000 0.450 250 A N -0.381 122.299 122.820 -0.233 0.000 1.873 250 A HA -0.207 4.113 4.320 -0.000 0.000 0.215 250 A C 2.076 179.582 177.584 -0.129 0.000 1.186 250 A CA 1.776 53.730 52.037 -0.137 0.000 0.616 250 A CB -0.542 18.396 19.000 -0.103 0.000 0.823 250 A HN 0.534 nan 8.150 nan 0.000 0.442 251 D N -0.231 120.035 120.400 -0.224 0.000 2.144 251 D HA -0.086 4.553 4.640 -0.000 0.000 0.200 251 D C 2.053 178.204 176.300 -0.248 0.000 0.978 251 D CA 1.437 55.313 54.000 -0.206 0.000 0.833 251 D CB -0.184 40.470 40.800 -0.244 0.000 0.961 251 D HN 0.220 nan 8.370 nan 0.000 0.470 252 V N 0.565 120.222 119.914 -0.429 0.000 2.548 252 V HA -0.208 3.912 4.120 -0.000 0.000 0.249 252 V C 2.248 178.255 176.094 -0.146 0.000 1.055 252 V CA 1.434 63.530 62.300 -0.341 0.000 1.065 252 V CB -0.512 31.037 31.823 -0.456 0.000 0.681 252 V HN 0.204 nan 8.190 nan 0.000 0.462 253 H N 0.474 119.414 119.070 -0.217 0.000 2.395 253 H HA -0.091 4.465 4.556 -0.000 0.000 0.299 253 H C 2.442 177.775 175.328 0.009 0.000 1.070 253 H CA 1.891 57.917 56.048 -0.036 0.000 1.356 253 H CB -0.008 29.761 29.762 0.012 0.000 1.401 253 H HN 0.245 nan 8.280 nan 0.000 0.524 254 R N -0.428 120.087 120.500 0.025 0.000 2.092 254 R HA -0.105 4.235 4.340 -0.000 0.000 0.231 254 R C 1.627 177.953 176.300 0.043 0.000 1.119 254 R CA 1.807 57.922 56.100 0.024 0.000 0.970 254 R CB -0.185 30.139 30.300 0.040 0.000 0.864 254 R HN 0.357 nan 8.270 nan 0.000 0.440 255 T N 1.972 116.545 114.554 0.032 0.000 2.708 255 T HA -0.166 4.184 4.350 -0.000 0.000 0.266 255 T C 1.719 176.426 174.700 0.011 0.000 1.037 255 T CA 1.290 63.424 62.100 0.058 0.000 1.146 255 T CB -0.284 68.626 68.868 0.070 0.000 0.865 255 T HN 0.185 nan 8.240 nan 0.000 0.435 256 L N 1.315 122.513 121.223 -0.041 0.000 2.046 256 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 256 L C 2.354 179.165 176.870 -0.098 0.000 1.077 256 L CA 1.579 56.379 54.840 -0.066 0.000 0.747 256 L CB -0.597 41.418 42.059 -0.073 0.000 0.896 256 L HN 0.088 nan 8.230 nan 0.000 0.432 257 V N -1.603 118.217 119.914 -0.155 0.000 2.535 257 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 257 V C 1.949 178.068 176.094 0.042 0.000 1.045 257 V CA 1.691 63.928 62.300 -0.106 0.000 1.058 257 V CB -0.606 31.110 31.823 -0.177 0.000 0.689 257 V HN 0.610 nan 8.190 nan 0.000 0.461 258 Y N 0.571 120.822 120.300 -0.082 0.000 2.430 258 Y HA 0.528 5.078 4.550 -0.000 0.000 0.248 258 Y C 0.975 176.849 175.900 -0.044 0.000 1.108 258 Y CA 0.244 58.312 58.100 -0.054 0.000 1.264 258 Y CB 0.644 39.077 38.460 -0.044 0.000 1.172 258 Y HN 0.281 nan 8.280 nan 0.000 0.520 259 G N 0.236 108.998 108.800 -0.064 0.000 2.699 259 G HA2 0.389 4.349 3.960 -0.000 0.000 0.686 259 G HA3 0.389 4.349 3.960 -0.000 0.000 0.686 259 G C -0.018 174.843 174.900 -0.066 0.000 1.301 259 G CA -0.391 44.635 45.100 -0.123 0.000 0.816 259 G HN 1.330 nan 8.290 nan 0.000 0.595 260 G N -0.782 108.013 108.800 -0.007 0.000 2.265 260 G HA2 0.504 4.464 3.960 -0.000 0.000 0.246 260 G HA3 0.504 4.464 3.960 -0.000 0.000 0.246 260 G C -0.868 174.137 174.900 0.175 0.000 1.299 260 G CA 0.065 45.218 45.100 0.087 0.000 1.117 260 G HN 2.246 nan 8.290 nan 0.000 0.485 261 I N -0.384 120.342 120.570 0.261 0.000 2.644 261 I HA 0.701 4.871 4.170 -0.000 0.000 0.291 261 I C -1.553 174.758 176.117 0.325 0.000 1.180 261 I CA -1.129 60.331 61.300 0.268 0.000 1.040 261 I CB 1.652 39.811 38.000 0.266 0.000 1.255 261 I HN 0.733 nan 8.210 nan 0.000 0.422 262 F N 8.614 128.650 119.950 0.144 0.000 2.443 262 F HA 0.754 5.281 4.527 -0.000 0.000 0.335 262 F C -1.200 174.688 175.800 0.146 0.000 1.104 262 F CA -0.561 57.535 58.000 0.160 0.000 1.013 262 F CB 1.502 40.580 39.000 0.130 0.000 1.136 262 F HN 0.293 nan 8.300 nan 0.000 0.470 263 M N 6.974 126.180 119.600 -0.656 0.000 2.326 263 M HA 0.274 4.754 4.480 -0.000 0.000 0.292 263 M C -1.964 173.990 176.300 -0.576 0.000 1.081 263 M CA -0.657 54.357 55.300 -0.476 0.000 0.919 263 M CB 2.444 34.897 32.600 -0.245 0.000 1.634 263 M HN 0.630 nan 8.290 nan 0.000 0.451 264 Y N 4.383 124.447 120.300 -0.393 0.000 2.544 264 Y HA 0.414 4.964 4.550 -0.000 0.000 0.347 264 Y C -2.627 173.211 175.900 -0.104 0.000 1.089 264 Y CA -1.969 56.017 58.100 -0.190 0.000 1.230 264 Y CB 0.899 39.327 38.460 -0.055 0.000 1.101 264 Y HN 0.355 nan 8.280 nan 0.000 0.641 265 P HA 0.291 nan 4.420 nan 0.000 0.275 265 P C -0.423 176.921 177.300 0.074 0.000 1.266 265 P CA -0.281 62.817 63.100 -0.004 0.000 0.793 265 P CB 1.193 32.825 31.700 -0.113 0.000 1.074 266 A N 1.546 124.408 122.820 0.070 0.000 2.407 266 A HA 0.423 4.743 4.320 -0.000 0.000 0.248 266 A C 0.423 178.042 177.584 0.058 0.000 1.082 266 A CA -0.001 52.077 52.037 0.070 0.000 0.785 266 A CB -0.815 18.216 19.000 0.053 0.000 1.020 266 A HN 0.807 nan 8.150 nan 0.000 0.489 267 N N -0.263 118.449 118.700 0.020 0.000 2.972 267 N HA 0.282 5.022 4.740 -0.000 0.000 0.262 267 N C 0.407 175.903 175.510 -0.023 0.000 1.478 267 N CA -0.322 52.722 53.050 -0.010 0.000 0.841 267 N CB 0.776 39.188 38.487 -0.127 0.000 1.512 267 N HN 0.508 nan 8.380 nan 0.000 0.548 268 K N 0.316 120.700 120.400 -0.025 0.000 2.044 268 K HA -0.213 4.107 4.320 -0.000 0.000 0.210 268 K C 1.369 177.961 176.600 -0.013 0.000 1.049 268 K CA 1.569 57.850 56.287 -0.010 0.000 0.927 268 K CB -0.226 32.273 32.500 -0.002 0.000 0.713 268 K HN 0.540 nan 8.250 nan 0.000 0.443 269 K N 0.057 120.435 120.400 -0.037 0.000 2.209 269 K HA -0.010 4.310 4.320 -0.000 0.000 0.204 269 K C -0.188 176.407 176.600 -0.007 0.000 1.048 269 K CA 1.141 57.418 56.287 -0.017 0.000 0.940 269 K CB 0.166 32.652 32.500 -0.023 0.000 0.729 269 K HN 0.080 nan 8.250 nan 0.000 0.451 270 S N 0.713 116.402 115.700 -0.018 0.000 2.293 270 S HA 0.180 4.650 4.470 -0.000 0.000 0.154 270 S C -2.265 172.348 174.600 0.021 0.000 1.602 270 S CA -0.975 57.235 58.200 0.015 0.000 1.260 270 S CB 1.595 64.828 63.200 0.055 0.000 1.270 270 S HN 0.148 nan 8.310 nan 0.000 0.416 271 P HA -0.097 nan 4.420 nan 0.000 0.221 271 P C 0.473 177.787 177.300 0.023 0.000 1.145 271 P CA 1.070 64.182 63.100 0.020 0.000 0.795 271 P CB 0.259 31.968 31.700 0.016 0.000 0.775 272 K N -0.822 119.591 120.400 0.020 0.000 2.478 272 K HA 0.392 4.712 4.320 -0.000 0.000 0.205 272 K C 0.527 177.139 176.600 0.019 0.000 1.033 272 K CA 0.204 56.499 56.287 0.014 0.000 1.091 272 K CB 0.761 33.263 32.500 0.004 0.000 0.844 272 K HN 0.135 nan 8.250 nan 0.000 0.507 273 G N 1.136 109.964 108.800 0.046 0.000 2.756 273 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.678 273 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.678 273 G C -0.133 174.765 174.900 -0.003 0.000 1.349 273 G CA -0.117 45.030 45.100 0.077 0.000 0.847 273 G HN 0.166 nan 8.290 nan 0.000 0.548 274 K N -0.867 119.438 120.400 -0.159 0.000 2.262 274 K HA 0.291 4.610 4.320 -0.000 0.000 0.200 274 K C 1.321 177.779 176.600 -0.237 0.000 1.058 274 K CA -0.053 56.089 56.287 -0.243 0.000 0.974 274 K CB -0.102 32.128 32.500 -0.450 0.000 0.910 274 K HN 0.517 nan 8.250 nan 0.000 0.484 275 L N 3.411 124.440 121.223 -0.324 0.000 2.490 275 L HA 0.103 4.443 4.340 -0.000 0.000 0.274 275 L C 0.206 176.998 176.870 -0.130 0.000 1.201 275 L CA -0.378 54.352 54.840 -0.183 0.000 0.869 275 L CB 0.203 42.181 42.059 -0.134 0.000 1.123 275 L HN 0.081 nan 8.230 nan 0.000 0.484 276 R N 1.235 121.645 120.500 -0.151 0.000 2.539 276 R HA 0.130 4.470 4.340 -0.000 0.000 0.275 276 R C 0.677 176.815 176.300 -0.269 0.000 1.077 276 R CA -0.440 55.496 56.100 -0.272 0.000 1.097 276 R CB 0.526 30.466 30.300 -0.600 0.000 1.018 276 R HN 0.473 nan 8.270 nan 0.000 0.483 277 L N 2.631 123.713 121.223 -0.234 0.000 1.973 277 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 277 L C 1.565 178.345 176.870 -0.149 0.000 1.073 277 L CA 1.684 56.438 54.840 -0.144 0.000 0.746 277 L CB -0.581 41.425 42.059 -0.089 0.000 0.891 277 L HN 0.691 nan 8.230 nan 0.000 0.433 278 L N -1.005 120.098 121.223 -0.200 0.000 2.012 278 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 278 L C 1.957 178.822 176.870 -0.007 0.000 1.073 278 L CA 1.864 56.668 54.840 -0.059 0.000 0.748 278 L CB -0.765 41.309 42.059 0.025 0.000 0.891 278 L HN 0.543 nan 8.230 nan 0.000 0.431 279 Y N -3.058 117.272 120.300 0.049 0.000 2.636 279 Y HA 0.397 4.946 4.550 -0.000 0.000 0.260 279 Y C 1.314 177.232 175.900 0.031 0.000 1.177 279 Y CA -0.530 57.596 58.100 0.044 0.000 1.209 279 Y CB -0.256 38.226 38.460 0.037 0.000 1.166 279 Y HN 0.093 nan 8.280 nan 0.000 0.531 280 E N -0.887 119.311 120.200 -0.003 0.000 3.590 280 E HA 0.072 4.422 4.350 -0.000 0.000 0.223 280 E C 1.335 177.929 176.600 -0.011 0.000 1.195 280 E CA 0.620 57.028 56.400 0.013 0.000 1.670 280 E CB -0.293 29.407 29.700 -0.000 0.000 1.578 280 E HN 0.304 nan 8.360 nan 0.000 0.763 281 C N 1.552 120.833 119.300 -0.031 0.000 2.473 281 C HA -0.046 4.414 4.460 -0.000 0.000 0.279 281 C C 2.420 177.424 174.990 0.024 0.000 1.250 281 C CA 1.154 60.174 59.018 0.003 0.000 1.713 281 C CB -1.251 26.483 27.740 -0.011 0.000 2.066 281 C HN 0.461 nan 8.230 nan 0.000 0.474 282 N N 0.991 119.703 118.700 0.020 0.000 2.043 282 N HA -0.136 4.604 4.740 -0.000 0.000 0.193 282 N C -1.054 174.491 175.510 0.059 0.000 1.037 282 N CA 1.558 54.640 53.050 0.054 0.000 0.851 282 N CB -0.808 37.719 38.487 0.066 0.000 1.027 282 N HN 0.430 nan 8.380 nan 0.000 0.422 283 P HA -0.108 nan 4.420 nan 0.000 0.216 283 P C 1.117 178.455 177.300 0.064 0.000 1.153 283 P CA 1.181 64.277 63.100 -0.008 0.000 0.848 283 P CB 0.123 31.785 31.700 -0.063 0.000 0.787 284 M N -1.359 118.268 119.600 0.044 0.000 2.319 284 M HA 0.015 4.495 4.480 -0.000 0.000 0.265 284 M C 2.027 178.372 176.300 0.074 0.000 1.068 284 M CA 1.321 56.648 55.300 0.045 0.000 1.118 284 M CB -1.830 30.754 32.600 -0.026 0.000 1.395 284 M HN -0.111 nan 8.290 nan 0.000 0.435 285 A N -0.928 121.943 122.820 0.084 0.000 1.897 285 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 285 A C 2.151 179.792 177.584 0.095 0.000 1.181 285 A CA 1.025 53.110 52.037 0.081 0.000 0.620 285 A CB -0.992 18.055 19.000 0.077 0.000 0.821 285 A HN 0.455 nan 8.150 nan 0.000 0.443 286 Y N 0.540 120.844 120.300 0.007 0.000 2.181 286 Y HA -0.178 4.372 4.550 -0.000 0.000 0.288 286 Y C 2.360 178.263 175.900 0.006 0.000 1.146 286 Y CA 2.005 60.108 58.100 0.004 0.000 1.164 286 Y CB -0.159 38.293 38.460 -0.014 0.000 0.982 286 Y HN 0.076 nan 8.280 nan 0.000 0.515 287 V N -0.056 119.964 119.914 0.177 0.000 2.343 287 V HA -0.344 3.776 4.120 -0.000 0.000 0.247 287 V C 2.405 178.513 176.094 0.022 0.000 1.051 287 V CA 1.830 64.193 62.300 0.105 0.000 1.036 287 V CB -0.602 31.318 31.823 0.161 0.000 0.654 287 V HN 0.435 nan 8.190 nan 0.000 0.451 288 M N -0.440 119.177 119.600 0.029 0.000 2.086 288 M HA -0.154 4.326 4.480 -0.000 0.000 0.261 288 M C 2.226 178.505 176.300 -0.035 0.000 1.067 288 M CA 1.712 57.017 55.300 0.008 0.000 1.116 288 M CB -1.052 31.564 32.600 0.026 0.000 1.348 288 M HN 0.454 nan 8.290 nan 0.000 0.407 289 E N -0.452 119.704 120.200 -0.073 0.000 2.072 289 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 289 E C 1.952 178.467 176.600 -0.141 0.000 0.985 289 E CA 0.771 57.106 56.400 -0.108 0.000 0.801 289 E CB -0.021 29.597 29.700 -0.137 0.000 0.750 289 E HN 0.317 nan 8.360 nan 0.000 0.452 290 K N 0.388 120.664 120.400 -0.207 0.000 2.211 290 K HA -0.028 4.292 4.320 -0.000 0.000 0.203 290 K C 1.768 178.316 176.600 -0.087 0.000 1.050 290 K CA 0.790 56.970 56.287 -0.178 0.000 0.945 290 K CB -0.076 32.292 32.500 -0.219 0.000 0.732 290 K HN 0.056 nan 8.250 nan 0.000 0.451 291 A N 0.037 122.818 122.820 -0.064 0.000 2.208 291 A HA 0.251 4.571 4.320 -0.000 0.000 0.209 291 A C 1.246 178.809 177.584 -0.036 0.000 1.161 291 A CA 0.997 53.011 52.037 -0.039 0.000 0.782 291 A CB -0.120 18.865 19.000 -0.024 0.000 0.816 291 A HN 0.343 nan 8.150 nan 0.000 0.477 292 G N -2.225 106.550 108.800 -0.042 0.000 2.130 292 G HA2 0.080 4.040 3.960 -0.000 0.000 0.216 292 G HA3 0.080 4.040 3.960 -0.000 0.000 0.216 292 G C 0.532 175.418 174.900 -0.023 0.000 0.999 292 G CA 0.209 45.289 45.100 -0.033 0.000 0.686 292 G HN 1.334 nan 8.290 nan 0.000 0.515 293 G N -1.159 107.628 108.800 -0.022 0.000 2.820 293 G HA2 0.818 4.778 3.960 -0.000 0.000 0.291 293 G HA3 0.818 4.778 3.960 -0.000 0.000 0.291 293 G C -0.370 174.525 174.900 -0.008 0.000 1.323 293 G CA -1.143 43.953 45.100 -0.008 0.000 1.055 293 G HN 0.643 nan 8.290 nan 0.000 0.520 294 L N -0.352 120.872 121.223 0.003 0.000 2.342 294 L HA 0.743 5.083 4.340 -0.000 0.000 0.271 294 L C -0.077 176.799 176.870 0.011 0.000 1.008 294 L CA -1.075 53.764 54.840 -0.001 0.000 0.818 294 L CB 2.389 44.445 42.059 -0.006 0.000 1.296 294 L HN 0.614 nan 8.230 nan 0.000 0.427 295 A N 1.169 123.993 122.820 0.006 0.000 2.522 295 A HA 0.631 4.951 4.320 -0.000 0.000 0.285 295 A C -0.579 177.003 177.584 -0.004 0.000 1.198 295 A CA -0.374 51.674 52.037 0.018 0.000 0.742 295 A CB 1.517 20.537 19.000 0.033 0.000 1.176 295 A HN 0.597 nan 8.150 nan 0.000 0.444 296 T N -0.016 114.523 114.554 -0.024 0.000 2.930 296 T HA 0.511 4.861 4.350 -0.000 0.000 0.290 296 T C 0.911 175.560 174.700 -0.085 0.000 1.052 296 T CA 0.289 62.351 62.100 -0.064 0.000 1.017 296 T CB 1.734 70.542 68.868 -0.100 0.000 1.137 296 T HN 0.322 nan 8.240 nan 0.000 0.511 297 T N 1.389 115.873 114.554 -0.116 0.000 3.081 297 T HA 0.343 4.693 4.350 -0.000 0.000 0.255 297 T C 1.412 175.954 174.700 -0.265 0.000 1.113 297 T CA 1.188 63.209 62.100 -0.132 0.000 1.082 297 T CB -0.420 68.387 68.868 -0.101 0.000 0.939 297 T HN 1.119 nan 8.240 nan 0.000 0.506 298 G N 1.018 109.591 108.800 -0.378 0.000 2.339 298 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.209 298 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.209 298 G C 1.097 175.606 174.900 -0.651 0.000 1.015 298 G CA 0.274 44.877 45.100 -0.828 0.000 0.635 298 G HN 0.363 nan 8.290 nan 0.000 0.499 299 K N 0.942 121.124 120.400 -0.363 0.000 2.329 299 K HA 0.262 4.582 4.320 -0.000 0.000 0.198 299 K C 1.000 177.523 176.600 -0.127 0.000 1.085 299 K CA 1.366 57.530 56.287 -0.204 0.000 0.961 299 K CB 0.679 33.097 32.500 -0.136 0.000 0.971 299 K HN 0.793 nan 8.250 nan 0.000 0.502 300 E N -0.255 119.875 120.200 -0.117 0.000 2.449 300 E HA 0.550 4.900 4.350 -0.000 0.000 0.278 300 E C -1.335 175.228 176.600 -0.062 0.000 0.992 300 E CA -0.947 55.410 56.400 -0.072 0.000 0.807 300 E CB 1.541 31.211 29.700 -0.049 0.000 1.350 300 E HN -0.099 nan 8.360 nan 0.000 0.462 301 A N 1.425 124.222 122.820 -0.038 0.000 2.488 301 A HA 0.276 4.596 4.320 -0.000 0.000 0.249 301 A C 1.200 178.778 177.584 -0.010 0.000 1.083 301 A CA -0.310 51.714 52.037 -0.022 0.000 0.768 301 A CB 0.429 19.423 19.000 -0.010 0.000 1.017 301 A HN 0.482 nan 8.150 nan 0.000 0.496 302 V N 3.573 123.485 119.914 -0.003 0.000 2.282 302 V HA -0.287 3.833 4.120 -0.000 0.000 0.249 302 V C 2.358 178.470 176.094 0.031 0.000 1.057 302 V CA 2.355 64.661 62.300 0.010 0.000 1.032 302 V CB -0.951 30.885 31.823 0.021 0.000 0.645 302 V HN 0.854 nan 8.190 nan 0.000 0.447 303 L N -0.176 121.076 121.223 0.049 0.000 2.353 303 L HA -0.151 4.189 4.340 -0.000 0.000 0.220 303 L C 1.919 178.829 176.870 0.066 0.000 1.133 303 L CA 1.137 56.025 54.840 0.080 0.000 0.798 303 L CB -0.597 41.523 42.059 0.102 0.000 0.922 303 L HN 0.392 nan 8.230 nan 0.000 0.445 304 D N 0.012 120.434 120.400 0.037 0.000 2.348 304 D HA 0.147 4.787 4.640 -0.000 0.000 0.211 304 D C 0.932 177.241 176.300 0.015 0.000 0.998 304 D CA 0.276 54.292 54.000 0.026 0.000 0.873 304 D CB 0.362 41.170 40.800 0.014 0.000 0.925 304 D HN 0.255 nan 8.370 nan 0.000 0.524 305 I N 1.728 122.305 120.570 0.012 0.000 2.598 305 I HA -0.062 4.108 4.170 -0.000 0.000 0.284 305 I C 0.221 176.336 176.117 -0.002 0.000 1.140 305 I CA -0.068 61.231 61.300 -0.000 0.000 1.420 305 I CB 0.964 38.960 38.000 -0.005 0.000 1.387 305 I HN -0.351 nan 8.210 nan 0.000 0.553 306 V N 9.253 129.160 119.914 -0.013 0.000 2.353 306 V HA 0.194 4.313 4.120 -0.000 0.000 0.264 306 V C -1.555 174.521 176.094 -0.030 0.000 1.049 306 V CA -1.449 60.837 62.300 -0.024 0.000 0.896 306 V CB 0.436 32.243 31.823 -0.026 0.000 1.025 306 V HN 0.650 nan 8.190 nan 0.000 0.475 307 P HA 0.192 nan 4.420 nan 0.000 0.270 307 P C 0.233 177.507 177.300 -0.043 0.000 1.223 307 P CA 0.023 63.099 63.100 -0.041 0.000 0.785 307 P CB 1.258 32.929 31.700 -0.048 0.000 0.923 308 T N -1.646 112.886 114.554 -0.037 0.000 2.964 308 T HA 0.106 4.456 4.350 -0.000 0.000 0.250 308 T C -0.043 174.638 174.700 -0.033 0.000 0.982 308 T CA 0.510 62.591 62.100 -0.032 0.000 0.959 308 T CB 0.101 68.956 68.868 -0.021 0.000 1.141 308 T HN 0.455 nan 8.240 nan 0.000 0.494 309 D N 0.705 121.084 120.400 -0.036 0.000 2.619 309 D HA 0.330 4.970 4.640 -0.000 0.000 0.241 309 D C 1.141 177.397 176.300 -0.074 0.000 1.087 309 D CA -0.840 53.137 54.000 -0.038 0.000 0.851 309 D CB 1.428 42.224 40.800 -0.006 0.000 1.474 309 D HN 0.190 nan 8.370 nan 0.000 0.478 310 I N 0.504 120.991 120.570 -0.138 0.000 2.493 310 I HA -0.035 4.135 4.170 -0.000 0.000 0.254 310 I C 0.598 176.572 176.117 -0.239 0.000 1.160 310 I CA 0.887 62.059 61.300 -0.214 0.000 1.445 310 I CB -0.105 37.702 38.000 -0.321 0.000 1.086 310 I HN 0.251 nan 8.210 nan 0.000 0.433 311 H N 1.824 120.919 119.070 0.041 0.000 2.487 311 H HA 0.304 4.859 4.556 -0.000 0.000 0.290 311 H C 0.107 175.413 175.328 -0.036 0.000 1.081 311 H CA -0.317 55.754 56.048 0.038 0.000 1.116 311 H CB -0.209 29.606 29.762 0.087 0.000 1.560 311 H HN 0.535 nan 8.280 nan 0.000 0.548 312 Q N 1.790 121.593 119.800 0.005 0.000 2.300 312 Q HA 0.079 4.419 4.340 -0.000 0.000 0.280 312 Q C -0.187 175.780 176.000 -0.054 0.000 1.033 312 Q CA -0.057 55.735 55.803 -0.020 0.000 0.903 312 Q CB 0.750 29.465 28.738 -0.037 0.000 1.195 312 Q HN 0.353 nan 8.270 nan 0.000 0.386 313 R N 1.596 122.075 120.500 -0.035 0.000 2.549 313 R HA 0.773 5.113 4.340 -0.000 0.000 0.267 313 R C -1.042 175.232 176.300 -0.044 0.000 1.045 313 R CA -0.324 55.745 56.100 -0.051 0.000 1.115 313 R CB 1.477 31.756 30.300 -0.034 0.000 1.121 313 R HN 0.677 nan 8.270 nan 0.000 0.543 314 A N 1.869 124.661 122.820 -0.046 0.000 2.540 314 A HA 0.506 4.826 4.320 -0.000 0.000 0.297 314 A C -2.771 174.806 177.584 -0.011 0.000 1.056 314 A CA -1.584 50.436 52.037 -0.028 0.000 0.700 314 A CB 1.706 20.686 19.000 -0.033 0.000 1.280 314 A HN 0.390 nan 8.150 nan 0.000 0.398 315 P HA 0.612 nan 4.420 nan 0.000 0.274 315 P C -0.690 176.623 177.300 0.021 0.000 1.231 315 P CA -0.144 62.974 63.100 0.031 0.000 0.790 315 P CB 0.820 32.523 31.700 0.005 0.000 0.951 316 I N 1.574 122.177 120.570 0.054 0.000 2.722 316 I HA 0.468 4.638 4.170 -0.000 0.000 0.292 316 I C -1.701 174.443 176.117 0.045 0.000 1.267 316 I CA -0.781 60.554 61.300 0.057 0.000 1.036 316 I CB 1.299 39.366 38.000 0.112 0.000 1.281 316 I HN 0.176 nan 8.210 nan 0.000 0.423 317 I N 8.117 128.702 120.570 0.025 0.000 2.512 317 I HA 0.462 4.632 4.170 -0.000 0.000 0.287 317 I C -1.327 174.824 176.117 0.057 0.000 1.069 317 I CA -0.594 60.713 61.300 0.012 0.000 1.056 317 I CB 1.843 39.811 38.000 -0.055 0.000 1.229 317 I HN 0.388 nan 8.210 nan 0.000 0.429 318 L N 4.117 125.417 121.223 0.128 0.000 2.491 318 L HA 1.161 5.501 4.340 -0.000 0.000 0.254 318 L C -0.084 176.869 176.870 0.139 0.000 1.048 318 L CA -0.374 54.540 54.840 0.123 0.000 0.855 318 L CB 1.609 43.753 42.059 0.141 0.000 1.466 318 L HN 0.763 nan 8.230 nan 0.000 0.409 319 G N -0.783 108.075 108.800 0.096 0.000 2.278 319 G HA2 0.197 4.157 3.960 -0.000 0.000 0.265 319 G HA3 0.197 4.157 3.960 -0.000 0.000 0.265 319 G C -1.121 173.813 174.900 0.057 0.000 1.329 319 G CA -0.433 44.722 45.100 0.092 0.000 1.017 319 G HN 0.854 nan 8.290 nan 0.000 0.472 320 S N 2.868 118.601 115.700 0.055 0.000 2.558 320 S HA 0.286 4.755 4.470 -0.000 0.000 0.291 320 S C -0.622 174.000 174.600 0.037 0.000 1.306 320 S CA 0.240 58.460 58.200 0.034 0.000 1.056 320 S CB 1.454 64.672 63.200 0.030 0.000 0.836 320 S HN 0.587 nan 8.310 nan 0.000 0.504 321 P HA -0.175 nan 4.420 nan 0.000 0.215 321 P C 0.987 178.302 177.300 0.026 0.000 1.157 321 P CA 1.295 64.404 63.100 0.016 0.000 0.868 321 P CB 0.168 31.872 31.700 0.006 0.000 0.788 322 E N -0.370 119.852 120.200 0.036 0.000 2.153 322 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 322 E C 1.810 178.458 176.600 0.080 0.000 0.988 322 E CA 1.036 57.468 56.400 0.052 0.000 0.811 322 E CB -0.281 29.452 29.700 0.055 0.000 0.746 322 E HN 0.355 nan 8.360 nan 0.000 0.466 323 D N 0.084 120.549 120.400 0.107 0.000 2.120 323 D HA -0.092 4.548 4.640 -0.000 0.000 0.202 323 D C 2.131 178.457 176.300 0.042 0.000 0.972 323 D CA 0.774 54.872 54.000 0.164 0.000 0.837 323 D CB -0.004 40.946 40.800 0.249 0.000 0.989 323 D HN 0.042 nan 8.370 nan 0.000 0.469 324 V N 1.417 121.338 119.914 0.012 0.000 2.407 324 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 324 V C 2.531 178.589 176.094 -0.061 0.000 1.055 324 V CA 1.666 63.936 62.300 -0.050 0.000 1.049 324 V CB -0.753 31.059 31.823 -0.017 0.000 0.662 324 V HN 0.193 nan 8.190 nan 0.000 0.455 325 T N -0.459 114.083 114.554 -0.020 0.000 2.708 325 T HA -0.233 4.117 4.350 -0.000 0.000 0.266 325 T C 1.881 176.575 174.700 -0.011 0.000 1.037 325 T CA 1.770 63.863 62.100 -0.011 0.000 1.146 325 T CB -0.207 68.665 68.868 0.008 0.000 0.865 325 T HN 0.655 nan 8.240 nan 0.000 0.435 326 E N 0.456 120.658 120.200 0.003 0.000 2.097 326 E HA -0.183 4.166 4.350 -0.000 0.000 0.196 326 E C 2.130 178.710 176.600 -0.034 0.000 1.000 326 E CA 1.056 57.475 56.400 0.032 0.000 0.804 326 E CB -0.189 29.590 29.700 0.132 0.000 0.740 326 E HN 0.295 nan 8.360 nan 0.000 0.454 327 L N 0.714 121.800 121.223 -0.227 0.000 2.156 327 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 327 L C 2.044 178.896 176.870 -0.029 0.000 1.095 327 L CA 1.350 55.983 54.840 -0.345 0.000 0.770 327 L CB -0.292 41.364 42.059 -0.672 0.000 0.914 327 L HN 0.231 nan 8.230 nan 0.000 0.439 328 L N -0.729 120.493 121.223 -0.002 0.000 2.141 328 L HA -0.167 4.172 4.340 -0.000 0.000 0.209 328 L C 2.430 179.351 176.870 0.085 0.000 1.094 328 L CA 1.167 56.045 54.840 0.062 0.000 0.763 328 L CB -0.405 41.649 42.059 -0.008 0.000 0.908 328 L HN 0.387 nan 8.230 nan 0.000 0.437 329 E N 0.222 120.451 120.200 0.048 0.000 2.107 329 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 329 E C 2.230 178.873 176.600 0.072 0.000 0.982 329 E CA 1.010 57.443 56.400 0.054 0.000 0.809 329 E CB -0.029 29.695 29.700 0.040 0.000 0.756 329 E HN 0.502 nan 8.360 nan 0.000 0.459 330 I N 0.241 120.836 120.570 0.042 0.000 2.493 330 I HA -0.247 3.923 4.170 -0.000 0.000 0.254 330 I C 1.909 177.999 176.117 -0.046 0.000 1.160 330 I CA 0.974 62.277 61.300 0.004 0.000 1.445 330 I CB -0.145 37.795 38.000 -0.101 0.000 1.086 330 I HN 0.079 nan 8.210 nan 0.000 0.433 331 Y N 1.107 121.371 120.300 -0.059 0.000 2.263 331 Y HA -0.199 4.351 4.550 -0.000 0.000 0.292 331 Y C 2.669 178.582 175.900 0.023 0.000 1.130 331 Y CA 1.391 59.458 58.100 -0.056 0.000 1.179 331 Y CB -0.236 38.178 38.460 -0.076 0.000 0.998 331 Y HN 0.175 nan 8.280 nan 0.000 0.532 332 Q N -0.162 119.749 119.800 0.186 0.000 2.119 332 Q HA -0.203 4.137 4.340 -0.000 0.000 0.201 332 Q C 2.183 178.253 176.000 0.117 0.000 0.972 332 Q CA 1.430 57.307 55.803 0.124 0.000 0.847 332 Q CB -0.107 28.680 28.738 0.081 0.000 0.903 332 Q HN 0.368 nan 8.270 nan 0.000 0.433 333 K N 0.342 120.831 120.400 0.148 0.000 2.148 333 K HA -0.156 4.164 4.320 -0.000 0.000 0.204 333 K C 0.480 177.131 176.600 0.086 0.000 1.050 333 K CA 1.172 57.532 56.287 0.123 0.000 0.942 333 K CB 0.097 32.692 32.500 0.158 0.000 0.724 333 K HN 0.248 nan 8.250 nan 0.000 0.446 334 H N -0.343 118.722 119.070 -0.009 0.000 2.605 334 H HA 0.402 4.958 4.556 -0.000 0.000 0.308 334 H C -0.439 174.897 175.328 0.012 0.000 1.080 334 H CA 0.228 56.268 56.048 -0.014 0.000 1.119 334 H CB 0.594 30.326 29.762 -0.051 0.000 1.479 334 H HN 0.293 nan 8.280 nan 0.000 0.537 335 A N 0.000 122.884 122.820 0.107 0.000 2.254 335 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 335 A CA 0.000 52.084 52.037 0.079 0.000 0.836 335 A CB 0.000 19.059 19.000 0.098 0.000 0.831 335 A HN 0.000 nan 8.150 nan 0.000 0.486