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 2vlh_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNYPAEPFRI KSVETVSMIP RDERLKKMQE AGYNTFLLNS KDIYIDLLTD DATA SEQUENCE SGTNAMSDKQ WAGMMMGDEA YAGSENFYHL ERTVQELFGF KHIVPTHQGR DATA SEQUENCE GAENLLSQLA IKPGQYVAGN MYFTTTRYHQ EKNGAVFVDI VRDEAHDAGL DATA SEQUENCE NIAFKGDIDL KKLQKLIDEK GAENIAYICL AVTVNLAGGQ PVSMANMRAV DATA SEQUENCE RELTEAHGIK VFYDATRCVE NAYFIKEQEQ GFENKSIAEI VHEMFSYADG DATA SEQUENCE CTMSGKXDCL VNIGGFLCMN DDEMFSSAKE LVVVYEGMPS YGGLAGRDME DATA SEQUENCE AMAIGLREAM QYEYIEHRVK QVRYLGDKLK AAGVPIVEPV GGHAVFLDAR DATA SEQUENCE RFCEHLTQDE FPAQSLAASI YVETGVRSME RGIISAGRNN VTGEHHRPKL DATA SEQUENCE ETVRLTIPRR VYTYAHMDVV ADGIIKLYQH KEDIRGLKFI YEPKQLRFFT DATA SEQUENCE ARFDYI 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 0.000 176.242 176.300 -0.096 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 N N 2.714 121.276 118.700 -0.229 0.000 2.058 2 N HA -0.023 4.715 4.740 -0.002 0.000 0.191 2 N C -0.824 174.307 175.510 -0.630 0.000 1.037 2 N CA 1.950 54.658 53.050 -0.571 0.000 0.848 2 N CB 0.026 37.984 38.487 -0.882 0.000 1.021 2 N HN 0.538 nan 8.380 nan 0.000 0.422 3 Y N -0.240 120.059 120.300 -0.002 0.000 2.445 3 Y HA 0.396 4.944 4.550 -0.003 0.000 0.332 3 Y C -2.358 173.539 175.900 -0.005 0.000 1.037 3 Y CA -2.724 55.359 58.100 -0.027 0.000 1.296 3 Y CB 0.949 39.237 38.460 -0.287 0.000 1.099 3 Y HN -0.013 nan 8.280 nan 0.000 0.496 4 P HA 0.345 nan 4.420 nan 0.000 0.274 4 P C -0.043 177.411 177.300 0.257 0.000 1.237 4 P CA -0.268 62.932 63.100 0.167 0.000 0.793 4 P CB 1.342 33.112 31.700 0.116 0.000 0.977 5 A N 1.991 124.873 122.820 0.103 0.000 2.406 5 A HA 0.105 4.423 4.320 -0.002 0.000 0.243 5 A C 0.138 177.592 177.584 -0.217 0.000 1.082 5 A CA -0.244 51.811 52.037 0.030 0.000 0.786 5 A CB -0.574 18.402 19.000 -0.040 0.000 1.029 5 A HN 0.553 nan 8.150 nan 0.000 0.495 6 E N 1.525 121.418 120.200 -0.512 0.000 2.493 6 E HA 0.145 4.494 4.350 -0.002 0.000 0.255 6 E C -1.887 174.200 176.600 -0.855 0.000 0.999 6 E CA -0.563 55.132 56.400 -1.175 0.000 0.934 6 E CB 0.209 29.116 29.700 -1.321 0.000 0.940 6 E HN 0.372 nan 8.360 nan 0.000 0.473 7 P HA 0.105 nan 4.420 nan 0.000 0.228 7 P C -1.210 176.034 177.300 -0.094 0.000 1.764 7 P CA -0.046 62.897 63.100 -0.263 0.000 0.929 7 P CB -0.507 31.158 31.700 -0.058 0.000 1.675 8 F N -1.776 118.132 119.950 -0.069 0.000 2.741 8 F HA 0.644 5.170 4.527 -0.002 0.000 0.311 8 F C -0.655 175.119 175.800 -0.043 0.000 1.149 8 F CA -1.676 56.302 58.000 -0.036 0.000 0.930 8 F CB 0.909 39.897 39.000 -0.020 0.000 1.312 8 F HN -0.192 nan 8.300 nan 0.000 0.450 9 R N 0.804 121.453 120.500 0.247 0.000 2.923 9 R HA 0.855 5.194 4.340 -0.002 0.000 0.252 9 R C -1.352 175.075 176.300 0.212 0.000 1.130 9 R CA -1.054 55.141 56.100 0.160 0.000 1.043 9 R CB 1.792 32.133 30.300 0.069 0.000 1.205 9 R HN 0.709 nan 8.270 nan 0.000 0.495 10 I N 1.926 122.577 120.570 0.135 0.000 2.352 10 I HA 0.089 4.258 4.170 -0.002 0.000 0.290 10 I C 0.951 177.100 176.117 0.053 0.000 1.036 10 I CA -0.301 61.059 61.300 0.101 0.000 1.336 10 I CB 1.356 39.404 38.000 0.080 0.000 1.407 10 I HN 0.738 nan 8.210 nan 0.000 0.497 11 K N 4.739 125.158 120.400 0.031 0.000 2.067 11 K HA 0.058 4.377 4.320 -0.002 0.000 0.203 11 K C 0.400 176.984 176.600 -0.027 0.000 1.048 11 K CA 0.869 57.158 56.287 0.003 0.000 0.954 11 K CB 0.276 32.775 32.500 -0.002 0.000 0.737 11 K HN 0.729 nan 8.250 nan 0.000 0.444 12 S N -0.716 114.958 115.700 -0.042 0.000 2.564 12 S HA 0.608 5.077 4.470 -0.002 0.000 0.274 12 S C -0.601 173.972 174.600 -0.044 0.000 1.124 12 S CA -0.552 57.609 58.200 -0.065 0.000 0.869 12 S CB 1.433 64.551 63.200 -0.138 0.000 1.105 12 S HN 0.205 nan 8.310 nan 0.000 0.472 13 V N -0.967 118.925 119.914 -0.036 0.000 2.881 13 V HA 0.750 4.869 4.120 -0.002 0.000 0.316 13 V C -0.293 175.788 176.094 -0.022 0.000 1.070 13 V CA -0.768 61.524 62.300 -0.013 0.000 0.976 13 V CB 1.501 33.334 31.823 0.017 0.000 1.038 13 V HN 1.116 nan 8.190 nan 0.000 0.446 14 E N 1.482 121.677 120.200 -0.009 0.000 2.133 14 E HA 0.390 4.739 4.350 -0.002 0.000 0.274 14 E C -0.490 176.127 176.600 0.028 0.000 0.930 14 E CA -0.582 55.817 56.400 -0.002 0.000 0.770 14 E CB 1.378 31.072 29.700 -0.011 0.000 1.104 14 E HN 0.892 nan 8.360 nan 0.000 0.403 15 T N 3.068 117.638 114.554 0.027 0.000 2.902 15 T HA 0.204 4.553 4.350 -0.002 0.000 0.301 15 T C -0.020 174.717 174.700 0.062 0.000 1.012 15 T CA -0.220 61.904 62.100 0.039 0.000 1.151 15 T CB 0.473 69.355 68.868 0.023 0.000 0.946 15 T HN 0.372 nan 8.240 nan 0.000 0.542 16 V N 0.486 120.449 119.914 0.081 0.000 2.962 16 V HA 0.867 4.986 4.120 -0.002 0.000 0.313 16 V C 0.021 176.156 176.094 0.068 0.000 1.099 16 V CA -1.279 61.086 62.300 0.108 0.000 0.971 16 V CB 2.060 34.011 31.823 0.213 0.000 1.028 16 V HN 0.874 nan 8.190 nan 0.000 0.430 17 S N 4.232 119.974 115.700 0.070 0.000 2.513 17 S HA 0.506 4.975 4.470 -0.002 0.000 0.276 17 S C 0.145 174.738 174.600 -0.010 0.000 1.254 17 S CA -0.623 57.596 58.200 0.032 0.000 1.053 17 S CB 0.958 64.185 63.200 0.045 0.000 0.958 17 S HN 0.735 nan 8.310 nan 0.000 0.491 18 M N 4.286 123.844 119.600 -0.070 0.000 3.007 18 M HA 0.291 4.770 4.480 -0.002 0.000 0.288 18 M C 0.029 176.266 176.300 -0.105 0.000 1.246 18 M CA -0.634 54.565 55.300 -0.170 0.000 1.040 18 M CB -1.161 31.323 32.600 -0.193 0.000 1.254 18 M HN 0.772 nan 8.290 nan 0.000 0.517 19 I N 0.832 121.372 120.570 -0.049 0.000 2.752 19 I HA 0.214 4.383 4.170 -0.002 0.000 0.287 19 I C -1.923 174.164 176.117 -0.051 0.000 1.188 19 I CA -1.288 59.995 61.300 -0.028 0.000 1.427 19 I CB -0.179 37.828 38.000 0.011 0.000 1.365 19 I HN 0.093 nan 8.210 nan 0.000 0.585 20 P HA 0.135 nan 4.420 nan 0.000 0.277 20 P C 0.276 177.551 177.300 -0.041 0.000 1.271 20 P CA -0.511 62.563 63.100 -0.042 0.000 0.795 20 P CB 0.900 32.584 31.700 -0.026 0.000 1.101 21 R N 0.897 121.375 120.500 -0.038 0.000 2.113 21 R HA -0.203 4.136 4.340 -0.002 0.000 0.244 21 R C 1.743 178.039 176.300 -0.007 0.000 1.142 21 R CA 2.611 58.691 56.100 -0.033 0.000 0.953 21 R CB -0.758 29.535 30.300 -0.012 0.000 0.860 21 R HN 0.579 nan 8.270 nan 0.000 0.438 22 D N -0.207 120.197 120.400 0.007 0.000 2.149 22 D HA -0.216 4.423 4.640 -0.002 0.000 0.198 22 D C 1.298 177.615 176.300 0.028 0.000 0.990 22 D CA 1.500 55.514 54.000 0.024 0.000 0.839 22 D CB -0.426 40.386 40.800 0.021 0.000 0.948 22 D HN 0.503 nan 8.370 nan 0.000 0.460 23 E N 0.316 120.528 120.200 0.019 0.000 2.107 23 E HA -0.027 4.322 4.350 -0.002 0.000 0.191 23 E C 2.468 179.100 176.600 0.053 0.000 0.982 23 E CA 0.254 56.672 56.400 0.030 0.000 0.809 23 E CB 0.048 29.761 29.700 0.022 0.000 0.756 23 E HN 0.262 nan 8.360 nan 0.000 0.459 24 R N 0.478 120.993 120.500 0.025 0.000 2.091 24 R HA -0.151 4.188 4.340 -0.002 0.000 0.238 24 R C 2.435 178.823 176.300 0.148 0.000 1.136 24 R CA 0.886 57.011 56.100 0.041 0.000 0.959 24 R CB -0.398 29.734 30.300 -0.279 0.000 0.856 24 R HN 0.123 nan 8.270 nan 0.000 0.437 25 L N 1.805 123.081 121.223 0.089 0.000 2.042 25 L HA -0.191 4.148 4.340 -0.002 0.000 0.210 25 L C 1.809 178.729 176.870 0.084 0.000 1.076 25 L CA 1.852 56.766 54.840 0.122 0.000 0.749 25 L CB -0.273 41.857 42.059 0.119 0.000 0.893 25 L HN 0.001 nan 8.230 nan 0.000 0.432 26 K N -0.743 119.694 120.400 0.062 0.000 2.057 26 K HA -0.154 4.165 4.320 -0.002 0.000 0.207 26 K C 2.042 178.647 176.600 0.009 0.000 1.049 26 K CA 1.175 57.478 56.287 0.026 0.000 0.931 26 K CB -0.159 32.358 32.500 0.027 0.000 0.714 26 K HN 0.217 nan 8.250 nan 0.000 0.440 27 K N 0.798 121.236 120.400 0.064 0.000 2.057 27 K HA -0.136 4.182 4.320 -0.002 0.000 0.207 27 K C 2.048 178.637 176.600 -0.019 0.000 1.049 27 K CA 1.276 57.594 56.287 0.051 0.000 0.931 27 K CB -0.367 32.219 32.500 0.144 0.000 0.714 27 K HN 0.098 nan 8.250 nan 0.000 0.440 28 M N 1.703 121.333 119.600 0.050 0.000 2.108 28 M HA -0.183 4.296 4.480 -0.002 0.000 0.261 28 M C 1.984 178.056 176.300 -0.381 0.000 1.066 28 M CA 1.680 56.934 55.300 -0.077 0.000 1.107 28 M CB -0.174 32.502 32.600 0.127 0.000 1.356 28 M HN 0.136 nan 8.290 nan 0.000 0.406 29 Q N -0.643 118.901 119.800 -0.426 0.000 2.079 29 Q HA -0.186 4.153 4.340 -0.002 0.000 0.200 29 Q C 1.959 177.770 176.000 -0.315 0.000 0.974 29 Q CA 1.795 57.243 55.803 -0.592 0.000 0.840 29 Q CB -0.215 28.339 28.738 -0.307 0.000 0.898 29 Q HN 0.623 nan 8.270 nan 0.000 0.430 30 E N 0.376 120.469 120.200 -0.178 0.000 2.204 30 E HA -0.129 4.220 4.350 -0.002 0.000 0.195 30 E C 1.309 177.838 176.600 -0.118 0.000 0.990 30 E CA 0.843 57.173 56.400 -0.116 0.000 0.821 30 E CB 0.002 29.658 29.700 -0.073 0.000 0.750 30 E HN 0.287 nan 8.360 nan 0.000 0.477 31 A N 0.399 123.132 122.820 -0.144 0.000 2.302 31 A HA 0.288 4.607 4.320 -0.002 0.000 0.219 31 A C 1.524 179.064 177.584 -0.074 0.000 1.243 31 A CA 0.538 52.507 52.037 -0.113 0.000 0.856 31 A CB -0.509 18.413 19.000 -0.130 0.000 0.893 31 A HN 0.273 nan 8.150 nan 0.000 0.491 32 G N -1.388 107.341 108.800 -0.119 0.000 2.283 32 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.280 32 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.280 32 G C 0.318 175.325 174.900 0.179 0.000 1.029 32 G CA 0.385 45.484 45.100 -0.001 0.000 0.840 32 G HN 1.040 nan 8.290 nan 0.000 0.505 33 Y N -2.891 117.439 120.300 0.051 0.000 4.324 33 Y HA -0.223 4.325 4.550 -0.002 0.000 0.224 33 Y C 1.030 176.975 175.900 0.075 0.000 1.113 33 Y CA 1.088 59.199 58.100 0.018 0.000 1.887 33 Y CB -1.894 36.500 38.460 -0.110 0.000 1.602 33 Y HN 0.662 nan 8.280 nan 0.000 0.654 34 N N 0.516 119.350 118.700 0.222 0.000 2.476 34 N HA 0.228 4.966 4.740 -0.002 0.000 0.257 34 N C 0.934 176.501 175.510 0.096 0.000 0.970 34 N CA 0.298 53.485 53.050 0.228 0.000 0.938 34 N CB 1.203 39.894 38.487 0.340 0.000 1.144 34 N HN 0.204 nan 8.380 nan 0.000 0.500 35 T N 0.749 115.335 114.554 0.053 0.000 2.929 35 T HA -0.085 4.264 4.350 -0.002 0.000 0.271 35 T C 1.624 176.298 174.700 -0.044 0.000 1.085 35 T CA 0.795 62.857 62.100 -0.063 0.000 1.125 35 T CB -0.579 68.234 68.868 -0.092 0.000 0.874 35 T HN 0.429 nan 8.240 nan 0.000 0.494 36 F N 0.965 120.919 119.950 0.008 0.000 2.333 36 F HA 0.209 4.734 4.527 -0.002 0.000 0.300 36 F C 1.920 177.650 175.800 -0.118 0.000 1.083 36 F CA 0.746 58.751 58.000 0.009 0.000 1.395 36 F CB -0.105 38.963 39.000 0.113 0.000 1.056 36 F HN 0.146 nan 8.300 nan 0.000 0.529 37 L N -0.299 120.959 121.223 0.058 0.000 2.591 37 L HA 0.057 4.395 4.340 -0.002 0.000 0.228 37 L C 0.442 177.257 176.870 -0.091 0.000 1.133 37 L CA -0.186 54.618 54.840 -0.061 0.000 0.880 37 L CB -0.229 41.793 42.059 -0.062 0.000 1.033 37 L HN -0.026 nan 8.230 nan 0.000 0.450 38 L N 0.763 121.913 121.223 -0.122 0.000 2.461 38 L HA 0.043 4.382 4.340 -0.002 0.000 0.272 38 L C 0.294 177.098 176.870 -0.109 0.000 1.197 38 L CA -0.199 54.531 54.840 -0.183 0.000 0.836 38 L CB 0.174 42.021 42.059 -0.353 0.000 1.105 38 L HN 0.173 nan 8.230 nan 0.000 0.477 39 N N 1.028 119.678 118.700 -0.083 0.000 2.497 39 N HA -0.014 4.725 4.740 -0.002 0.000 0.271 39 N C 0.875 176.378 175.510 -0.012 0.000 1.142 39 N CA 0.015 53.046 53.050 -0.031 0.000 0.965 39 N CB 1.610 40.090 38.487 -0.013 0.000 1.077 39 N HN 0.602 nan 8.380 nan 0.000 0.462 40 S N 2.619 118.326 115.700 0.012 0.000 2.374 40 S HA -0.230 4.239 4.470 -0.002 0.000 0.227 40 S C 1.588 176.221 174.600 0.055 0.000 1.037 40 S CA 1.644 59.864 58.200 0.034 0.000 1.024 40 S CB -0.051 63.176 63.200 0.045 0.000 0.861 40 S HN 0.733 nan 8.310 nan 0.000 0.456 41 K N -0.170 120.259 120.400 0.049 0.000 2.360 41 K HA -0.045 4.274 4.320 -0.002 0.000 0.201 41 K C 0.561 177.206 176.600 0.076 0.000 1.046 41 K CA 1.566 57.888 56.287 0.057 0.000 0.945 41 K CB -0.180 32.344 32.500 0.042 0.000 0.750 41 K HN 0.276 nan 8.250 nan 0.000 0.464 42 D N 0.673 121.124 120.400 0.084 0.000 2.340 42 D HA 0.203 4.842 4.640 -0.002 0.000 0.217 42 D C -0.021 176.423 176.300 0.240 0.000 1.081 42 D CA 0.165 54.246 54.000 0.135 0.000 0.842 42 D CB 0.312 41.179 40.800 0.113 0.000 0.934 42 D HN 0.256 nan 8.370 nan 0.000 0.511 43 I N 0.738 121.433 120.570 0.209 0.000 2.433 43 I HA 0.084 4.252 4.170 -0.002 0.000 0.292 43 I C 0.617 176.898 176.117 0.273 0.000 1.001 43 I CA -0.918 60.555 61.300 0.289 0.000 1.119 43 I CB 2.154 40.257 38.000 0.171 0.000 1.289 43 I HN -0.213 nan 8.210 nan 0.000 0.438 44 Y N 7.350 127.722 120.300 0.120 0.000 2.177 44 Y HA 0.321 4.869 4.550 -0.002 0.000 0.291 44 Y C 0.544 176.485 175.900 0.067 0.000 1.117 44 Y CA 0.935 59.080 58.100 0.074 0.000 1.114 44 Y CB 0.317 38.803 38.460 0.043 0.000 1.017 44 Y HN 0.298 nan 8.280 nan 0.000 0.505 45 I N 1.871 122.351 120.570 -0.149 0.000 2.410 45 I HA 0.183 4.352 4.170 -0.002 0.000 0.286 45 I C -1.235 174.757 176.117 -0.208 0.000 1.009 45 I CA -0.682 60.385 61.300 -0.389 0.000 1.111 45 I CB 1.430 38.974 38.000 -0.761 0.000 1.262 45 I HN -0.035 nan 8.210 nan 0.000 0.443 46 D N 7.645 128.015 120.400 -0.050 0.000 2.454 46 D HA 0.328 4.967 4.640 -0.002 0.000 0.225 46 D C 0.071 176.337 176.300 -0.057 0.000 1.081 46 D CA -0.157 53.835 54.000 -0.014 0.000 0.864 46 D CB 1.016 41.853 40.800 0.062 0.000 1.040 46 D HN 0.427 nan 8.370 nan 0.000 0.517 47 L N 4.149 125.290 121.223 -0.137 0.000 2.928 47 L HA 0.136 4.474 4.340 -0.002 0.000 0.246 47 L C 1.742 178.535 176.870 -0.129 0.000 1.239 47 L CA -0.334 54.419 54.840 -0.144 0.000 1.035 47 L CB 0.230 42.164 42.059 -0.209 0.000 1.360 47 L HN 0.307 nan 8.230 nan 0.000 0.529 48 L N -0.202 120.948 121.223 -0.121 0.000 2.042 48 L HA -0.049 4.290 4.340 -0.002 0.000 0.210 48 L C 0.964 177.769 176.870 -0.108 0.000 1.076 48 L CA 1.914 56.652 54.840 -0.170 0.000 0.749 48 L CB 0.012 41.931 42.059 -0.233 0.000 0.893 48 L HN 0.365 nan 8.230 nan 0.000 0.432 49 T N -2.352 112.180 114.554 -0.038 0.000 2.886 49 T HA 0.193 4.542 4.350 -0.002 0.000 0.330 49 T C -0.436 174.301 174.700 0.060 0.000 1.488 49 T CA -0.164 61.952 62.100 0.026 0.000 1.054 49 T CB 0.902 69.808 68.868 0.063 0.000 1.348 49 T HN 0.360 nan 8.240 nan 0.000 0.489 50 D N 1.520 121.979 120.400 0.098 0.000 2.328 50 D HA 0.110 4.748 4.640 -0.002 0.000 0.221 50 D C 0.531 176.882 176.300 0.084 0.000 1.072 50 D CA -0.137 53.929 54.000 0.110 0.000 0.850 50 D CB 0.224 41.122 40.800 0.164 0.000 0.922 50 D HN 0.245 nan 8.370 nan 0.000 0.516 51 S N -0.313 115.432 115.700 0.075 0.000 2.411 51 S HA 0.462 4.931 4.470 -0.002 0.000 0.294 51 S C 1.230 175.865 174.600 0.059 0.000 1.115 51 S CA 0.282 58.516 58.200 0.055 0.000 1.071 51 S CB -0.038 63.199 63.200 0.060 0.000 0.967 51 S HN 0.524 nan 8.310 nan 0.000 0.488 52 G N 3.624 112.450 108.800 0.044 0.000 2.159 52 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.256 52 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.256 52 G C 0.586 175.513 174.900 0.045 0.000 0.977 52 G CA 0.704 45.829 45.100 0.043 0.000 0.652 52 G HN 1.187 nan 8.290 nan 0.000 0.531 53 T N -1.636 112.947 114.554 0.048 0.000 3.092 53 T HA 0.299 4.648 4.350 -0.002 0.000 0.258 53 T C 0.690 175.405 174.700 0.026 0.000 1.031 53 T CA 0.068 62.196 62.100 0.047 0.000 0.925 53 T CB 0.365 69.273 68.868 0.066 0.000 1.036 53 T HN 0.337 nan 8.240 nan 0.000 0.544 54 N N 2.438 121.149 118.700 0.019 0.000 2.453 54 N HA 0.422 5.161 4.740 -0.002 0.000 0.253 54 N C -0.182 175.313 175.510 -0.026 0.000 1.252 54 N CA -0.031 53.017 53.050 -0.003 0.000 0.917 54 N CB 0.744 39.228 38.487 -0.006 0.000 1.117 54 N HN 0.478 nan 8.380 nan 0.000 0.442 55 A N 2.168 124.952 122.820 -0.061 0.000 2.320 55 A HA 0.387 4.706 4.320 -0.002 0.000 0.287 55 A C 0.600 178.140 177.584 -0.073 0.000 1.181 55 A CA -0.473 51.531 52.037 -0.055 0.000 0.831 55 A CB 0.255 19.186 19.000 -0.114 0.000 1.102 55 A HN 0.623 nan 8.150 nan 0.000 0.513 56 M N 1.881 121.488 119.600 0.012 0.000 2.227 56 M HA 0.265 4.743 4.480 -0.002 0.000 0.316 56 M C 1.055 177.371 176.300 0.027 0.000 1.144 56 M CA -0.151 55.126 55.300 -0.037 0.000 1.121 56 M CB 1.231 33.733 32.600 -0.163 0.000 1.440 56 M HN 0.904 nan 8.290 nan 0.000 0.473 57 S N -0.355 115.332 115.700 -0.021 0.000 2.669 57 S HA 0.142 4.611 4.470 -0.002 0.000 0.270 57 S C 0.697 175.389 174.600 0.153 0.000 1.225 57 S CA -0.448 57.763 58.200 0.018 0.000 0.991 57 S CB 0.816 63.986 63.200 -0.049 0.000 0.987 57 S HN 0.768 nan 8.310 nan 0.000 0.552 58 D N 1.185 121.656 120.400 0.118 0.000 2.158 58 D HA -0.204 4.435 4.640 -0.002 0.000 0.197 58 D C 1.336 177.708 176.300 0.120 0.000 0.995 58 D CA 1.336 55.417 54.000 0.135 0.000 0.846 58 D CB -0.289 40.553 40.800 0.070 0.000 0.941 58 D HN 0.453 nan 8.370 nan 0.000 0.456 59 K N 0.466 120.900 120.400 0.056 0.000 2.057 59 K HA -0.063 4.255 4.320 -0.002 0.000 0.206 59 K C 2.417 179.019 176.600 0.003 0.000 1.050 59 K CA 0.863 57.164 56.287 0.022 0.000 0.935 59 K CB -0.454 32.041 32.500 -0.008 0.000 0.715 59 K HN 0.412 nan 8.250 nan 0.000 0.439 60 Q N -0.691 119.090 119.800 -0.031 0.000 2.079 60 Q HA -0.138 4.201 4.340 -0.002 0.000 0.200 60 Q C 2.112 178.013 176.000 -0.165 0.000 0.974 60 Q CA 1.403 57.130 55.803 -0.127 0.000 0.840 60 Q CB -0.217 28.394 28.738 -0.210 0.000 0.898 60 Q HN 0.360 nan 8.270 nan 0.000 0.430 61 W N 0.466 121.748 121.300 -0.029 0.000 2.342 61 W HA -0.194 4.465 4.660 -0.002 0.000 0.297 61 W C 2.441 178.953 176.519 -0.011 0.000 1.213 61 W CA 1.092 58.425 57.345 -0.019 0.000 1.251 61 W CB -0.191 29.256 29.460 -0.022 0.000 1.136 61 W HN 0.189 nan 8.180 nan 0.000 0.526 62 A N 0.262 123.188 122.820 0.178 0.000 1.902 62 A HA -0.070 4.249 4.320 -0.002 0.000 0.217 62 A C 2.244 179.865 177.584 0.062 0.000 1.181 62 A CA 1.882 53.985 52.037 0.109 0.000 0.623 62 A CB -1.518 17.524 19.000 0.069 0.000 0.818 62 A HN 0.314 nan 8.150 nan 0.000 0.443 63 G N -0.886 107.923 108.800 0.015 0.000 2.442 63 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.219 63 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.219 63 G C 1.463 176.350 174.900 -0.021 0.000 1.141 63 G CA 1.208 46.302 45.100 -0.011 0.000 0.763 63 G HN 0.355 nan 8.290 nan 0.000 0.554 64 M N 0.225 119.790 119.600 -0.059 0.000 2.279 64 M HA 0.074 4.553 4.480 -0.002 0.000 0.264 64 M C 2.111 178.434 176.300 0.038 0.000 1.062 64 M CA 0.901 56.158 55.300 -0.073 0.000 1.099 64 M CB -0.574 31.895 32.600 -0.217 0.000 1.394 64 M HN 0.190 nan 8.290 nan 0.000 0.426 65 M N -1.344 118.305 119.600 0.082 0.000 2.561 65 M HA 0.088 4.566 4.480 -0.002 0.000 0.238 65 M C 0.822 177.155 176.300 0.055 0.000 1.131 65 M CA 0.630 55.979 55.300 0.083 0.000 1.046 65 M CB -0.373 32.284 32.600 0.095 0.000 1.532 65 M HN 0.165 nan 8.290 nan 0.000 0.497 66 M N 0.047 119.674 119.600 0.045 0.000 2.673 66 M HA 0.286 4.765 4.480 -0.002 0.000 0.334 66 M C 0.539 176.862 176.300 0.039 0.000 1.211 66 M CA -0.046 55.282 55.300 0.046 0.000 0.962 66 M CB -0.408 32.226 32.600 0.057 0.000 1.343 66 M HN 0.051 nan 8.290 nan 0.000 0.511 67 G N 1.394 110.209 108.800 0.025 0.000 2.356 67 G HA2 0.123 4.081 3.960 -0.002 0.000 0.273 67 G HA3 0.123 4.081 3.960 -0.002 0.000 0.273 67 G C -0.495 174.412 174.900 0.011 0.000 1.213 67 G CA -0.078 45.029 45.100 0.012 0.000 0.955 67 G HN 0.291 nan 8.290 nan 0.000 0.454 68 D N 2.395 122.799 120.400 0.007 0.000 2.393 68 D HA 0.125 4.764 4.640 -0.002 0.000 0.232 68 D C 0.796 177.089 176.300 -0.012 0.000 1.192 68 D CA -0.476 53.526 54.000 0.003 0.000 0.882 68 D CB 0.886 41.687 40.800 0.002 0.000 1.038 68 D HN 0.269 nan 8.370 nan 0.000 0.499 69 E N 1.974 122.165 120.200 -0.015 0.000 2.445 69 E HA 0.146 4.495 4.350 -0.002 0.000 0.189 69 E C 0.373 176.943 176.600 -0.050 0.000 1.069 69 E CA -0.190 56.185 56.400 -0.041 0.000 0.871 69 E CB 0.051 29.730 29.700 -0.035 0.000 0.991 69 E HN 0.545 nan 8.360 nan 0.000 0.481 70 A N 0.393 123.201 122.820 -0.021 0.000 2.561 70 A HA -0.116 4.202 4.320 -0.002 0.000 0.234 70 A C 0.831 178.403 177.584 -0.021 0.000 1.055 70 A CA 0.001 52.042 52.037 0.006 0.000 0.756 70 A CB 0.078 19.094 19.000 0.027 0.000 0.986 70 A HN 0.306 nan 8.150 nan 0.000 0.505 71 Y N 1.500 121.753 120.300 -0.077 0.000 2.352 71 Y HA 0.213 4.761 4.550 -0.002 0.000 0.292 71 Y C 1.089 177.022 175.900 0.054 0.000 1.136 71 Y CA 1.719 59.770 58.100 -0.081 0.000 1.227 71 Y CB 0.056 38.487 38.460 -0.049 0.000 0.991 71 Y HN 0.837 nan 8.280 nan 0.000 0.545 72 A N -1.817 121.051 122.820 0.079 0.000 2.486 72 A HA 0.553 4.872 4.320 -0.002 0.000 0.300 72 A C 0.627 178.227 177.584 0.027 0.000 1.048 72 A CA -0.337 51.717 52.037 0.027 0.000 0.696 72 A CB 0.720 19.783 19.000 0.105 0.000 1.278 72 A HN 0.709 nan 8.150 nan 0.000 0.405 73 G N 0.543 109.333 108.800 -0.016 0.000 2.143 73 G HA2 -0.067 3.892 3.960 -0.002 0.000 0.248 73 G HA3 -0.067 3.892 3.960 -0.002 0.000 0.248 73 G C 0.584 175.549 174.900 0.108 0.000 0.991 73 G CA 0.830 46.000 45.100 0.116 0.000 0.689 73 G HN 2.075 nan 8.290 nan 0.000 0.522 74 S N -0.217 115.476 115.700 -0.013 0.000 2.549 74 S HA 0.297 4.766 4.470 -0.002 0.000 0.286 74 S C 1.711 176.301 174.600 -0.016 0.000 1.314 74 S CA 0.513 58.710 58.200 -0.005 0.000 1.062 74 S CB 0.682 63.866 63.200 -0.026 0.000 0.865 74 S HN 0.281 nan 8.310 nan 0.000 0.498 75 E N 4.282 124.476 120.200 -0.011 0.000 2.160 75 E HA -0.181 4.168 4.350 -0.002 0.000 0.195 75 E C 1.508 177.822 176.600 -0.476 0.000 0.991 75 E CA 1.611 57.919 56.400 -0.153 0.000 0.810 75 E CB -0.430 29.175 29.700 -0.159 0.000 0.742 75 E HN 0.818 nan 8.360 nan 0.000 0.466 76 N N -0.040 118.515 118.700 -0.242 0.000 2.244 76 N HA -0.125 4.614 4.740 -0.002 0.000 0.183 76 N C 1.654 177.093 175.510 -0.118 0.000 1.016 76 N CA 0.760 53.722 53.050 -0.147 0.000 0.866 76 N CB -0.285 38.194 38.487 -0.014 0.000 0.980 76 N HN 0.085 nan 8.380 nan 0.000 0.430 77 F N 0.955 120.748 119.950 -0.261 0.000 2.134 77 F HA -0.150 4.376 4.527 -0.002 0.000 0.299 77 F C 1.538 177.153 175.800 -0.310 0.000 1.097 77 F CA 1.201 59.014 58.000 -0.311 0.000 1.264 77 F CB -0.435 38.297 39.000 -0.447 0.000 1.001 77 F HN -0.025 nan 8.300 nan 0.000 0.479 78 Y N 0.367 120.443 120.300 -0.372 0.000 2.224 78 Y HA -0.202 4.347 4.550 -0.002 0.000 0.289 78 Y C 2.689 178.408 175.900 -0.301 0.000 1.146 78 Y CA 1.853 59.700 58.100 -0.420 0.000 1.182 78 Y CB -1.491 36.859 38.460 -0.182 0.000 0.983 78 Y HN 0.293 nan 8.280 nan 0.000 0.524 79 H N -1.319 117.698 119.070 -0.089 0.000 2.290 79 H HA -0.211 4.344 4.556 -0.002 0.000 0.298 79 H C 2.173 177.374 175.328 -0.211 0.000 1.087 79 H CA 1.175 57.153 56.048 -0.116 0.000 1.291 79 H CB -0.393 29.325 29.762 -0.072 0.000 1.369 79 H HN 0.217 nan 8.280 nan 0.000 0.492 80 L N 1.331 122.468 121.223 -0.143 0.000 2.012 80 L HA -0.209 4.130 4.340 -0.002 0.000 0.210 80 L C 2.365 178.991 176.870 -0.407 0.000 1.073 80 L CA 1.914 56.595 54.840 -0.264 0.000 0.748 80 L CB -0.562 41.358 42.059 -0.231 0.000 0.891 80 L HN 0.312 nan 8.230 nan 0.000 0.431 81 E N -0.141 119.709 120.200 -0.583 0.000 2.058 81 E HA -0.313 4.036 4.350 -0.002 0.000 0.194 81 E C 2.331 178.739 176.600 -0.319 0.000 0.997 81 E CA 1.713 57.779 56.400 -0.557 0.000 0.801 81 E CB -0.220 29.005 29.700 -0.792 0.000 0.746 81 E HN 0.684 nan 8.360 nan 0.000 0.450 82 R N -0.255 120.113 120.500 -0.220 0.000 2.115 82 R HA -0.024 4.314 4.340 -0.002 0.000 0.226 82 R C 2.127 178.341 176.300 -0.144 0.000 1.100 82 R CA 1.627 57.645 56.100 -0.136 0.000 0.980 82 R CB -0.616 29.643 30.300 -0.068 0.000 0.875 82 R HN 0.018 nan 8.270 nan 0.000 0.445 83 T N 1.246 115.697 114.554 -0.173 0.000 2.708 83 T HA -0.066 4.283 4.350 -0.002 0.000 0.266 83 T C 1.985 176.540 174.700 -0.243 0.000 1.037 83 T CA 1.608 63.603 62.100 -0.176 0.000 1.146 83 T CB -0.166 68.596 68.868 -0.178 0.000 0.865 83 T HN 0.054 nan 8.240 nan 0.000 0.435 84 V N 1.517 121.199 119.914 -0.387 0.000 2.427 84 V HA -0.191 3.928 4.120 -0.002 0.000 0.248 84 V C 2.582 178.513 176.094 -0.271 0.000 1.051 84 V CA 1.601 63.578 62.300 -0.540 0.000 1.048 84 V CB -0.705 30.592 31.823 -0.876 0.000 0.666 84 V HN 0.507 nan 8.190 nan 0.000 0.456 85 Q N -0.238 119.445 119.800 -0.195 0.000 2.084 85 Q HA -0.254 4.085 4.340 -0.002 0.000 0.202 85 Q C 2.360 178.343 176.000 -0.029 0.000 0.978 85 Q CA 1.969 57.713 55.803 -0.098 0.000 0.844 85 Q CB -0.202 28.475 28.738 -0.101 0.000 0.898 85 Q HN 0.741 nan 8.270 nan 0.000 0.426 86 E N 0.732 120.911 120.200 -0.034 0.000 2.031 86 E HA -0.190 4.159 4.350 -0.002 0.000 0.193 86 E C 1.913 178.590 176.600 0.128 0.000 0.994 86 E CA 0.901 57.314 56.400 0.021 0.000 0.800 86 E CB 0.025 29.714 29.700 -0.018 0.000 0.752 86 E HN 0.316 nan 8.360 nan 0.000 0.447 87 L N -0.544 120.744 121.223 0.109 0.000 2.162 87 L HA -0.038 4.301 4.340 -0.002 0.000 0.205 87 L C 2.132 179.301 176.870 0.498 0.000 1.086 87 L CA 0.441 55.438 54.840 0.261 0.000 0.778 87 L CB -0.118 42.050 42.059 0.182 0.000 0.928 87 L HN 0.171 nan 8.230 nan 0.000 0.446 88 F N -0.202 119.725 119.950 -0.037 0.000 2.678 88 F HA 0.297 4.823 4.527 -0.002 0.000 0.291 88 F C 1.856 177.276 175.800 -0.635 0.000 1.123 88 F CA 0.296 58.125 58.000 -0.284 0.000 1.395 88 F CB -0.540 38.209 39.000 -0.419 0.000 1.121 88 F HN 0.144 nan 8.300 nan 0.000 0.592 89 G N 0.411 109.083 108.800 -0.214 0.000 2.147 89 G HA2 -0.302 3.656 3.960 -0.002 0.000 0.244 89 G HA3 -0.302 3.656 3.960 -0.002 0.000 0.244 89 G C 0.048 174.691 174.900 -0.428 0.000 1.005 89 G CA -0.250 44.636 45.100 -0.357 0.000 0.713 89 G HN 0.124 nan 8.290 nan 0.000 0.515 90 F N -0.157 119.729 119.950 -0.107 0.000 2.371 90 F HA 0.535 5.060 4.527 -0.002 0.000 0.329 90 F C 1.614 177.287 175.800 -0.212 0.000 1.107 90 F CA -0.412 57.502 58.000 -0.144 0.000 1.137 90 F CB 1.169 40.105 39.000 -0.107 0.000 1.214 90 F HN -0.020 nan 8.300 nan 0.000 0.536 91 K N 0.109 120.449 120.400 -0.100 0.000 2.057 91 K HA -0.081 4.238 4.320 -0.002 0.000 0.206 91 K C -0.091 176.126 176.600 -0.638 0.000 1.050 91 K CA 1.266 57.283 56.287 -0.450 0.000 0.935 91 K CB 0.068 32.159 32.500 -0.683 0.000 0.715 91 K HN 0.510 nan 8.250 nan 0.000 0.439 92 H N -0.752 118.167 119.070 -0.252 0.000 2.717 92 H HA 0.328 4.882 4.556 -0.002 0.000 0.366 92 H C -1.073 174.046 175.328 -0.349 0.000 1.132 92 H CA -0.855 54.833 56.048 -0.601 0.000 1.180 92 H CB 1.738 30.752 29.762 -1.246 0.000 1.678 92 H HN 0.063 nan 8.280 nan 0.000 0.537 93 I N 2.673 123.157 120.570 -0.143 0.000 2.569 93 I HA 0.293 4.462 4.170 -0.002 0.000 0.290 93 I C -1.337 174.894 176.117 0.191 0.000 1.088 93 I CA -0.734 60.565 61.300 -0.001 0.000 1.047 93 I CB 1.767 39.674 38.000 -0.156 0.000 1.237 93 I HN 0.224 nan 8.210 nan 0.000 0.421 94 V N 9.161 129.201 119.914 0.210 0.000 2.409 94 V HA 0.457 4.576 4.120 -0.002 0.000 0.291 94 V C -2.198 174.001 176.094 0.175 0.000 1.020 94 V CA -1.524 60.901 62.300 0.207 0.000 0.848 94 V CB 1.672 33.590 31.823 0.160 0.000 0.990 94 V HN 0.616 nan 8.190 nan 0.000 0.430 95 P HA 0.375 nan 4.420 nan 0.000 0.274 95 P C -0.426 176.916 177.300 0.071 0.000 1.231 95 P CA 0.053 63.248 63.100 0.159 0.000 0.790 95 P CB 1.183 32.966 31.700 0.139 0.000 0.951 96 T N -3.045 111.557 114.554 0.080 0.000 2.883 96 T HA 0.284 4.633 4.350 -0.002 0.000 0.296 96 T C 1.313 176.033 174.700 0.034 0.000 1.117 96 T CA -0.487 61.627 62.100 0.024 0.000 1.006 96 T CB 0.862 69.705 68.868 -0.042 0.000 1.191 96 T HN 0.600 nan 8.240 nan 0.000 0.508 97 H N 0.432 119.518 119.070 0.027 0.000 2.457 97 H HA 0.074 4.628 4.556 -0.002 0.000 0.294 97 H C 0.430 175.777 175.328 0.032 0.000 1.064 97 H CA 1.042 57.115 56.048 0.041 0.000 1.330 97 H CB 0.382 30.174 29.762 0.051 0.000 1.395 97 H HN 0.881 nan 8.280 nan 0.000 0.541 98 Q N -1.901 117.578 119.800 -0.534 0.000 2.819 98 Q HA 0.315 4.654 4.340 -0.002 0.000 0.335 98 Q C 0.760 176.579 176.000 -0.302 0.000 0.779 98 Q CA -0.308 55.300 55.803 -0.324 0.000 0.848 98 Q CB 0.158 28.756 28.738 -0.234 0.000 1.332 98 Q HN -0.032 nan 8.270 nan 0.000 0.505 99 G N 0.879 109.558 108.800 -0.202 0.000 2.421 99 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.216 99 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.216 99 G C 1.399 176.231 174.900 -0.113 0.000 1.171 99 G CA 1.203 46.208 45.100 -0.158 0.000 0.775 99 G HN 0.675 nan 8.290 nan 0.000 0.543 100 R N 0.454 120.915 120.500 -0.065 0.000 2.193 100 R HA 0.082 4.420 4.340 -0.002 0.000 0.229 100 R C 2.474 178.715 176.300 -0.098 0.000 1.110 100 R CA 1.396 57.513 56.100 0.028 0.000 0.988 100 R CB -0.841 29.564 30.300 0.175 0.000 0.871 100 R HN 0.244 nan 8.270 nan 0.000 0.458 101 G N 1.146 109.837 108.800 -0.182 0.000 2.402 101 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.216 101 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.216 101 G C 1.669 176.460 174.900 -0.183 0.000 1.162 101 G CA 0.764 45.768 45.100 -0.160 0.000 0.777 101 G HN 0.471 nan 8.290 nan 0.000 0.539 102 A N 0.943 123.664 122.820 -0.165 0.000 1.898 102 A HA 0.008 4.327 4.320 -0.002 0.000 0.216 102 A C 2.153 179.630 177.584 -0.178 0.000 1.181 102 A CA 1.885 53.836 52.037 -0.144 0.000 0.620 102 A CB -0.367 18.559 19.000 -0.122 0.000 0.819 102 A HN 0.456 nan 8.150 nan 0.000 0.442 103 E N -0.322 119.777 120.200 -0.170 0.000 2.077 103 E HA -0.234 4.115 4.350 -0.002 0.000 0.193 103 E C 2.002 178.385 176.600 -0.362 0.000 0.989 103 E CA 1.137 57.446 56.400 -0.152 0.000 0.800 103 E CB -0.253 29.467 29.700 0.032 0.000 0.746 103 E HN 0.680 nan 8.360 nan 0.000 0.452 104 N N 1.259 119.537 118.700 -0.704 0.000 2.036 104 N HA -0.194 4.545 4.740 -0.002 0.000 0.195 104 N C 1.727 176.983 175.510 -0.423 0.000 1.037 104 N CA 1.406 53.958 53.050 -0.830 0.000 0.855 104 N CB -0.269 37.751 38.487 -0.778 0.000 1.033 104 N HN 0.092 nan 8.380 nan 0.000 0.423 105 L N -0.422 120.609 121.223 -0.319 0.000 1.989 105 L HA -0.162 4.176 4.340 -0.002 0.000 0.211 105 L C 2.393 179.148 176.870 -0.193 0.000 1.071 105 L CA 0.976 55.693 54.840 -0.204 0.000 0.749 105 L CB -0.757 41.216 42.059 -0.143 0.000 0.890 105 L HN 0.276 nan 8.230 nan 0.000 0.431 106 L N -0.408 120.677 121.223 -0.230 0.000 2.012 106 L HA -0.205 4.134 4.340 -0.002 0.000 0.210 106 L C 2.571 179.314 176.870 -0.212 0.000 1.073 106 L CA 1.916 56.569 54.840 -0.313 0.000 0.748 106 L CB -0.540 41.279 42.059 -0.401 0.000 0.891 106 L HN 0.080 nan 8.230 nan 0.000 0.431 107 S N -0.964 114.683 115.700 -0.089 0.000 2.423 107 S HA -0.146 4.323 4.470 -0.002 0.000 0.231 107 S C 1.812 176.420 174.600 0.014 0.000 1.014 107 S CA 1.042 59.272 58.200 0.049 0.000 0.965 107 S CB -0.205 63.056 63.200 0.102 0.000 0.785 107 S HN 0.579 nan 8.310 nan 0.000 0.495 108 Q N 0.372 120.145 119.800 -0.046 0.000 2.172 108 Q HA 0.069 4.408 4.340 -0.002 0.000 0.200 108 Q C 1.983 177.972 176.000 -0.019 0.000 0.964 108 Q CA 0.838 56.625 55.803 -0.027 0.000 0.855 108 Q CB -0.235 28.480 28.738 -0.039 0.000 0.918 108 Q HN 0.490 nan 8.270 nan 0.000 0.444 109 L N -0.573 120.617 121.223 -0.054 0.000 2.179 109 L HA -0.007 4.332 4.340 -0.002 0.000 0.208 109 L C 1.927 178.784 176.870 -0.022 0.000 1.096 109 L CA 0.854 55.664 54.840 -0.051 0.000 0.779 109 L CB -0.073 41.926 42.059 -0.101 0.000 0.922 109 L HN 0.083 nan 8.230 nan 0.000 0.443 110 A N -0.938 121.872 122.820 -0.016 0.000 2.431 110 A HA 0.424 4.743 4.320 -0.002 0.000 0.239 110 A C 0.625 178.327 177.584 0.197 0.000 1.230 110 A CA -0.162 51.914 52.037 0.065 0.000 0.928 110 A CB 0.234 19.164 19.000 -0.116 0.000 1.006 110 A HN 0.196 nan 8.150 nan 0.000 0.520 111 I N 0.696 121.345 120.570 0.132 0.000 2.466 111 I HA 0.275 4.444 4.170 -0.002 0.000 0.289 111 I C -0.762 175.387 176.117 0.054 0.000 1.026 111 I CA -0.591 60.774 61.300 0.109 0.000 1.078 111 I CB 2.194 40.245 38.000 0.085 0.000 1.249 111 I HN 0.011 nan 8.210 nan 0.000 0.429 112 K N 6.645 127.071 120.400 0.042 0.000 2.156 112 K HA 0.450 4.768 4.320 -0.002 0.000 0.271 112 K C -2.522 174.069 176.600 -0.014 0.000 0.995 112 K CA -1.667 54.630 56.287 0.018 0.000 0.890 112 K CB 0.830 33.345 32.500 0.025 0.000 1.073 112 K HN 0.182 nan 8.250 nan 0.000 0.454 113 P HA -0.091 nan 4.420 nan 0.000 0.264 113 P C 0.642 177.899 177.300 -0.072 0.000 1.183 113 P CA 0.957 64.026 63.100 -0.052 0.000 0.763 113 P CB 0.561 32.237 31.700 -0.039 0.000 0.807 114 G N 1.189 109.915 108.800 -0.124 0.000 2.258 114 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.233 114 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.233 114 G C 0.250 174.986 174.900 -0.274 0.000 1.006 114 G CA -0.323 44.673 45.100 -0.172 0.000 0.620 114 G HN 0.567 nan 8.290 nan 0.000 0.511 115 Q N -0.464 119.224 119.800 -0.188 0.000 2.443 115 Q HA 0.529 4.867 4.340 -0.002 0.000 0.232 115 Q C -0.552 175.269 176.000 -0.299 0.000 1.026 115 Q CA -0.230 55.487 55.803 -0.145 0.000 0.924 115 Q CB 0.581 29.307 28.738 -0.020 0.000 1.256 115 Q HN 0.428 nan 8.270 nan 0.000 0.519 116 Y N -0.327 119.941 120.300 -0.054 0.000 2.334 116 Y HA 0.351 4.899 4.550 -0.002 0.000 0.328 116 Y C -0.152 175.671 175.900 -0.128 0.000 1.130 116 Y CA -0.690 57.358 58.100 -0.086 0.000 1.163 116 Y CB 1.306 39.711 38.460 -0.092 0.000 1.207 116 Y HN 0.216 nan 8.280 nan 0.000 0.471 117 V N 3.298 123.194 119.914 -0.030 0.000 2.378 117 V HA 0.708 4.827 4.120 -0.002 0.000 0.288 117 V C -0.266 175.783 176.094 -0.074 0.000 1.016 117 V CA -0.913 61.296 62.300 -0.152 0.000 0.840 117 V CB 1.120 32.740 31.823 -0.338 0.000 0.994 117 V HN 0.874 nan 8.190 nan 0.000 0.431 118 A N 3.787 126.561 122.820 -0.076 0.000 2.305 118 A HA 0.980 5.299 4.320 -0.002 0.000 0.322 118 A C 0.274 177.864 177.584 0.010 0.000 1.187 118 A CA 0.070 52.028 52.037 -0.132 0.000 0.825 118 A CB 1.438 20.369 19.000 -0.113 0.000 1.164 118 A HN 1.136 nan 8.150 nan 0.000 0.498 119 G N 0.667 109.487 108.800 0.033 0.000 2.708 119 G HA2 0.481 4.440 3.960 -0.002 0.000 0.289 119 G HA3 0.481 4.440 3.960 -0.002 0.000 0.289 119 G C -1.178 173.843 174.900 0.202 0.000 1.416 119 G CA -0.863 44.370 45.100 0.222 0.000 0.829 119 G HN 0.878 nan 8.290 nan 0.000 0.480 120 N N 0.963 119.762 118.700 0.166 0.000 2.508 120 N HA 0.250 4.989 4.740 -0.002 0.000 0.253 120 N C 0.964 176.567 175.510 0.155 0.000 1.145 120 N CA -0.116 53.002 53.050 0.114 0.000 0.973 120 N CB 0.067 38.571 38.487 0.028 0.000 1.305 120 N HN 0.799 nan 8.380 nan 0.000 0.506 121 M N -0.411 119.345 119.600 0.260 0.000 7.319 121 M HA -0.329 4.149 4.480 -0.002 0.000 0.133 121 M C -0.907 175.634 176.300 0.402 0.000 0.480 121 M CA 1.225 56.713 55.300 0.313 0.000 1.311 121 M CB -1.027 31.573 32.600 -0.001 0.000 0.421 121 M HN 0.734 nan 8.290 nan 0.000 0.169 122 Y N -1.843 118.485 120.300 0.047 0.000 2.677 122 Y HA 0.777 5.326 4.550 -0.002 0.000 0.334 122 Y C -1.736 174.179 175.900 0.025 0.000 1.196 122 Y CA -1.561 56.484 58.100 -0.091 0.000 1.059 122 Y CB 0.941 39.036 38.460 -0.608 0.000 1.315 122 Y HN 0.533 nan 8.280 nan 0.000 0.455 123 F N 1.969 121.924 119.950 0.010 0.000 2.538 123 F HA 0.517 5.043 4.527 -0.002 0.000 0.325 123 F C 1.336 177.237 175.800 0.168 0.000 1.066 123 F CA -0.026 57.970 58.000 -0.005 0.000 0.946 123 F CB 2.395 41.395 39.000 0.001 0.000 1.199 123 F HN 0.863 nan 8.300 nan 0.000 0.473 124 T N -1.372 112.737 114.554 -0.742 0.000 2.652 124 T HA -0.220 4.129 4.350 -0.002 0.000 0.267 124 T C 1.869 176.474 174.700 -0.159 0.000 1.039 124 T CA 2.245 64.115 62.100 -0.385 0.000 1.153 124 T CB -1.164 67.388 68.868 -0.527 0.000 0.863 124 T HN 0.766 nan 8.240 nan 0.000 0.428 125 T N 0.285 114.777 114.554 -0.103 0.000 2.777 125 T HA -0.129 4.220 4.350 -0.002 0.000 0.266 125 T C 2.157 177.009 174.700 0.253 0.000 1.040 125 T CA 1.780 63.955 62.100 0.126 0.000 1.141 125 T CB -1.520 67.530 68.868 0.303 0.000 0.868 125 T HN 0.493 nan 8.240 nan 0.000 0.444 126 T N 1.683 116.445 114.554 0.346 0.000 2.674 126 T HA -0.080 4.269 4.350 -0.002 0.000 0.265 126 T C 2.049 176.869 174.700 0.199 0.000 1.039 126 T CA 1.456 63.741 62.100 0.308 0.000 1.150 126 T CB -0.340 68.722 68.868 0.324 0.000 0.864 126 T HN 0.427 nan 8.240 nan 0.000 0.427 127 R N -0.341 120.216 120.500 0.096 0.000 2.075 127 R HA -0.107 4.232 4.340 -0.002 0.000 0.232 127 R C 2.357 178.615 176.300 -0.069 0.000 1.126 127 R CA 1.137 57.187 56.100 -0.083 0.000 0.963 127 R CB -0.522 29.554 30.300 -0.373 0.000 0.858 127 R HN 0.490 nan 8.270 nan 0.000 0.435 128 Y N 0.767 120.979 120.300 -0.148 0.000 2.114 128 Y HA -0.338 4.211 4.550 -0.002 0.000 0.282 128 Y C 2.238 178.035 175.900 -0.172 0.000 1.165 128 Y CA 2.207 60.189 58.100 -0.196 0.000 1.148 128 Y CB -0.264 38.030 38.460 -0.276 0.000 0.972 128 Y HN 0.235 nan 8.280 nan 0.000 0.504 129 H N -0.097 119.011 119.070 0.063 0.000 2.423 129 H HA -0.116 4.438 4.556 -0.002 0.000 0.297 129 H C 2.114 177.405 175.328 -0.062 0.000 1.075 129 H CA 1.758 57.805 56.048 -0.001 0.000 1.342 129 H CB -0.178 29.628 29.762 0.074 0.000 1.395 129 H HN 0.576 nan 8.280 nan 0.000 0.530 130 Q N 0.587 120.434 119.800 0.079 0.000 2.050 130 Q HA -0.136 4.203 4.340 -0.002 0.000 0.202 130 Q C 2.175 178.133 176.000 -0.070 0.000 0.980 130 Q CA 1.482 57.301 55.803 0.027 0.000 0.840 130 Q CB 0.060 28.821 28.738 0.038 0.000 0.898 130 Q HN 0.580 nan 8.270 nan 0.000 0.424 131 E N 0.589 120.698 120.200 -0.151 0.000 2.107 131 E HA -0.189 4.160 4.350 -0.002 0.000 0.191 131 E C 1.888 178.338 176.600 -0.250 0.000 0.982 131 E CA 0.878 57.160 56.400 -0.198 0.000 0.809 131 E CB -0.011 29.554 29.700 -0.224 0.000 0.756 131 E HN 0.087 nan 8.360 nan 0.000 0.459 132 K N 1.356 121.524 120.400 -0.387 0.000 2.113 132 K HA -0.136 4.183 4.320 -0.002 0.000 0.208 132 K C 1.334 177.844 176.600 -0.151 0.000 1.047 132 K CA 1.320 57.399 56.287 -0.347 0.000 0.928 132 K CB 0.055 32.296 32.500 -0.431 0.000 0.716 132 K HN -0.003 nan 8.250 nan 0.000 0.446 133 N N -0.781 117.859 118.700 -0.100 0.000 2.314 133 N HA 0.072 4.811 4.740 -0.002 0.000 0.200 133 N C 0.288 175.766 175.510 -0.053 0.000 1.135 133 N CA 0.871 53.893 53.050 -0.046 0.000 0.835 133 N CB 1.122 39.605 38.487 -0.006 0.000 0.989 133 N HN 0.482 nan 8.380 nan 0.000 0.478 134 G N 0.199 108.948 108.800 -0.085 0.000 2.176 134 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.232 134 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.232 134 G C 0.233 175.062 174.900 -0.119 0.000 0.986 134 G CA 0.040 45.085 45.100 -0.092 0.000 0.643 134 G HN 0.538 nan 8.290 nan 0.000 0.522 135 A N -0.224 122.528 122.820 -0.114 0.000 2.351 135 A HA 0.707 5.026 4.320 -0.002 0.000 0.257 135 A C 0.476 177.966 177.584 -0.157 0.000 1.087 135 A CA 0.292 52.245 52.037 -0.141 0.000 0.798 135 A CB 1.029 19.968 19.000 -0.102 0.000 1.033 135 A HN 1.163 nan 8.150 nan 0.000 0.488 136 V N 2.538 122.305 119.914 -0.245 0.000 2.370 136 V HA 0.274 4.393 4.120 -0.002 0.000 0.279 136 V C -0.202 175.892 176.094 0.001 0.000 1.029 136 V CA -0.293 61.900 62.300 -0.178 0.000 0.870 136 V CB 0.663 32.252 31.823 -0.389 0.000 0.984 136 V HN 0.731 nan 8.190 nan 0.000 0.451 137 F N 6.287 126.196 119.950 -0.069 0.000 2.443 137 F HA 0.582 5.107 4.527 -0.002 0.000 0.353 137 F C -0.115 175.704 175.800 0.031 0.000 1.101 137 F CA -0.099 57.880 58.000 -0.035 0.000 1.226 137 F CB 1.008 39.948 39.000 -0.100 0.000 1.140 137 F HN 0.262 nan 8.300 nan 0.000 0.557 138 V N 5.536 124.830 119.914 -1.034 0.000 2.525 138 V HA 0.189 4.308 4.120 -0.002 0.000 0.299 138 V C -0.878 174.583 176.094 -1.056 0.000 1.034 138 V CA -1.024 60.829 62.300 -0.744 0.000 0.863 138 V CB 1.505 33.130 31.823 -0.331 0.000 0.999 138 V HN 0.649 nan 8.190 nan 0.000 0.423 139 D N 4.428 124.443 120.400 -0.642 0.000 2.325 139 D HA 0.277 4.916 4.640 -0.002 0.000 0.251 139 D C 0.718 176.963 176.300 -0.091 0.000 1.196 139 D CA -0.170 53.711 54.000 -0.199 0.000 0.866 139 D CB 1.147 42.053 40.800 0.176 0.000 1.101 139 D HN 0.642 nan 8.370 nan 0.000 0.476 140 I N 1.836 122.375 120.570 -0.051 0.000 3.927 140 I HA 0.268 4.437 4.170 -0.002 0.000 0.332 140 I C 0.445 176.575 176.117 0.022 0.000 1.485 140 I CA -0.649 60.636 61.300 -0.026 0.000 1.131 140 I CB 0.540 38.508 38.000 -0.053 0.000 1.092 140 I HN 0.033 nan 8.210 nan 0.000 0.410 141 V N 3.411 123.366 119.914 0.069 0.000 2.999 141 V HA 0.099 4.218 4.120 -0.002 0.000 0.307 141 V C 0.888 177.018 176.094 0.060 0.000 1.084 141 V CA -0.132 62.200 62.300 0.054 0.000 1.155 141 V CB 0.555 32.399 31.823 0.035 0.000 0.975 141 V HN 0.728 nan 8.190 nan 0.000 0.490 142 R N 3.881 124.398 120.500 0.030 0.000 2.585 142 R HA 0.059 4.398 4.340 -0.002 0.000 0.275 142 R C 0.476 176.823 176.300 0.079 0.000 1.018 142 R CA -0.065 56.056 56.100 0.034 0.000 1.072 142 R CB -0.027 30.280 30.300 0.011 0.000 0.953 142 R HN 0.656 nan 8.270 nan 0.000 0.419 143 D N 2.702 123.152 120.400 0.084 0.000 2.158 143 D HA -0.183 4.455 4.640 -0.002 0.000 0.197 143 D C 1.240 177.610 176.300 0.117 0.000 0.995 143 D CA 1.653 55.726 54.000 0.122 0.000 0.846 143 D CB -0.014 40.819 40.800 0.055 0.000 0.941 143 D HN 0.657 nan 8.370 nan 0.000 0.456 144 E N 0.742 120.974 120.200 0.053 0.000 2.130 144 E HA -0.159 4.190 4.350 -0.002 0.000 0.196 144 E C 2.021 178.617 176.600 -0.006 0.000 0.998 144 E CA 1.247 57.660 56.400 0.021 0.000 0.806 144 E CB -0.357 29.344 29.700 0.000 0.000 0.738 144 E HN 0.300 nan 8.360 nan 0.000 0.459 145 A N 0.564 123.360 122.820 -0.039 0.000 2.024 145 A HA -0.207 4.112 4.320 -0.002 0.000 0.220 145 A C 1.525 178.979 177.584 -0.216 0.000 1.164 145 A CA 1.389 53.336 52.037 -0.149 0.000 0.643 145 A CB -0.563 18.313 19.000 -0.208 0.000 0.806 145 A HN 0.327 nan 8.150 nan 0.000 0.451 146 H N -1.190 117.864 119.070 -0.027 0.000 2.548 146 H HA 0.019 4.573 4.556 -0.002 0.000 0.265 146 H C -0.309 175.004 175.328 -0.025 0.000 0.969 146 H CA 0.596 56.630 56.048 -0.022 0.000 1.155 146 H CB 0.211 29.971 29.762 -0.003 0.000 1.394 146 H HN 0.419 nan 8.280 nan 0.000 0.570 147 D N 0.748 121.182 120.400 0.057 0.000 2.441 147 D HA 0.194 4.832 4.640 -0.002 0.000 0.221 147 D C 0.973 177.263 176.300 -0.016 0.000 1.156 147 D CA -0.258 53.756 54.000 0.024 0.000 0.896 147 D CB 0.775 41.587 40.800 0.020 0.000 1.028 147 D HN 0.140 nan 8.370 nan 0.000 0.509 148 A N 2.748 125.556 122.820 -0.020 0.000 2.209 148 A HA 0.130 4.449 4.320 -0.002 0.000 0.212 148 A C 1.779 179.342 177.584 -0.035 0.000 1.158 148 A CA 0.983 52.991 52.037 -0.048 0.000 0.742 148 A CB 0.003 18.975 19.000 -0.048 0.000 0.790 148 A HN 0.557 nan 8.150 nan 0.000 0.472 149 G N -1.397 107.391 108.800 -0.019 0.000 3.126 149 G HA2 0.362 4.321 3.960 -0.002 0.000 0.224 149 G HA3 0.362 4.321 3.960 -0.002 0.000 0.224 149 G C 0.233 175.122 174.900 -0.019 0.000 1.142 149 G CA -0.155 44.936 45.100 -0.015 0.000 0.759 149 G HN 0.355 nan 8.290 nan 0.000 0.550 150 L N 1.407 122.615 121.223 -0.024 0.000 2.325 150 L HA 0.387 4.726 4.340 -0.002 0.000 0.284 150 L C -0.132 176.716 176.870 -0.037 0.000 1.089 150 L CA -0.720 54.105 54.840 -0.025 0.000 0.836 150 L CB 0.365 42.411 42.059 -0.021 0.000 1.184 150 L HN 0.029 nan 8.230 nan 0.000 0.444 151 N N 5.688 124.369 118.700 -0.032 0.000 2.663 151 N HA 0.435 5.174 4.740 -0.002 0.000 0.250 151 N C -0.932 174.552 175.510 -0.044 0.000 1.129 151 N CA -0.231 52.796 53.050 -0.039 0.000 0.995 151 N CB 0.019 38.490 38.487 -0.027 0.000 1.324 151 N HN 0.616 nan 8.380 nan 0.000 0.512 152 I N -0.627 119.906 120.570 -0.062 0.000 2.865 152 I HA 0.741 4.910 4.170 -0.002 0.000 0.302 152 I C -0.194 175.854 176.117 -0.116 0.000 1.140 152 I CA -1.448 59.814 61.300 -0.063 0.000 1.021 152 I CB 1.876 39.853 38.000 -0.038 0.000 1.233 152 I HN 0.126 nan 8.210 nan 0.000 0.427 153 A N 3.626 126.368 122.820 -0.130 0.000 2.366 153 A HA 0.611 4.930 4.320 -0.002 0.000 0.249 153 A C 0.049 177.508 177.584 -0.209 0.000 1.084 153 A CA -0.191 51.668 52.037 -0.298 0.000 0.794 153 A CB -0.443 18.370 19.000 -0.311 0.000 1.034 153 A HN 0.951 nan 8.150 nan 0.000 0.491 154 F N -0.940 118.928 119.950 -0.137 0.000 3.048 154 F HA -0.236 4.290 4.527 -0.002 0.000 0.269 154 F C 1.467 177.185 175.800 -0.136 0.000 0.960 154 F CA 1.020 58.932 58.000 -0.147 0.000 0.909 154 F CB -1.214 37.723 39.000 -0.105 0.000 0.837 154 F HN 0.806 nan 8.300 nan 0.000 0.768 155 K N 0.724 121.079 120.400 -0.075 0.000 2.360 155 K HA -0.058 4.260 4.320 -0.002 0.000 0.201 155 K C 2.103 178.657 176.600 -0.077 0.000 1.046 155 K CA 1.043 57.281 56.287 -0.082 0.000 0.945 155 K CB -0.285 32.134 32.500 -0.134 0.000 0.750 155 K HN 0.558 nan 8.250 nan 0.000 0.464 156 G N 0.314 109.073 108.800 -0.069 0.000 2.813 156 G HA2 -0.097 3.862 3.960 -0.002 0.000 0.209 156 G HA3 -0.097 3.862 3.960 -0.002 0.000 0.209 156 G C -0.177 174.694 174.900 -0.049 0.000 1.150 156 G CA -0.204 44.853 45.100 -0.071 0.000 0.785 156 G HN 0.223 nan 8.290 nan 0.000 0.535 157 D N 0.363 120.749 120.400 -0.024 0.000 2.525 157 D HA 0.076 4.715 4.640 -0.002 0.000 0.235 157 D C 0.667 176.948 176.300 -0.031 0.000 1.137 157 D CA 0.220 54.199 54.000 -0.035 0.000 0.868 157 D CB 1.053 41.842 40.800 -0.019 0.000 1.180 157 D HN 0.074 nan 8.370 nan 0.000 0.465 158 I N 2.013 122.560 120.570 -0.038 0.000 2.588 158 I HA -0.067 4.102 4.170 -0.002 0.000 0.283 158 I C 0.865 176.969 176.117 -0.021 0.000 1.119 158 I CA -0.029 61.258 61.300 -0.021 0.000 1.419 158 I CB 0.568 38.557 38.000 -0.019 0.000 1.394 158 I HN 0.219 nan 8.210 nan 0.000 0.562 159 D N 6.816 127.209 120.400 -0.011 0.000 2.344 159 D HA 0.028 4.666 4.640 -0.002 0.000 0.253 159 D C 0.973 177.260 176.300 -0.022 0.000 1.255 159 D CA -0.162 53.830 54.000 -0.014 0.000 0.894 159 D CB 0.951 41.747 40.800 -0.006 0.000 1.067 159 D HN 0.328 nan 8.370 nan 0.000 0.492 160 L N 3.993 125.202 121.223 -0.024 0.000 2.127 160 L HA -0.160 4.178 4.340 -0.002 0.000 0.211 160 L C 2.076 178.930 176.870 -0.026 0.000 1.089 160 L CA 1.381 56.206 54.840 -0.025 0.000 0.757 160 L CB -0.521 41.524 42.059 -0.023 0.000 0.899 160 L HN 0.477 nan 8.230 nan 0.000 0.434 161 K N -0.165 120.220 120.400 -0.025 0.000 2.097 161 K HA -0.152 4.167 4.320 -0.002 0.000 0.205 161 K C 2.088 178.664 176.600 -0.041 0.000 1.050 161 K CA 0.952 57.222 56.287 -0.028 0.000 0.938 161 K CB 0.051 32.537 32.500 -0.023 0.000 0.718 161 K HN 0.295 nan 8.250 nan 0.000 0.442 162 K N 0.707 121.082 120.400 -0.041 0.000 2.057 162 K HA -0.138 4.181 4.320 -0.002 0.000 0.206 162 K C 2.084 178.639 176.600 -0.075 0.000 1.050 162 K CA 0.843 57.097 56.287 -0.056 0.000 0.935 162 K CB -0.161 32.311 32.500 -0.047 0.000 0.715 162 K HN -0.000 nan 8.250 nan 0.000 0.439 163 L N 1.788 122.973 121.223 -0.063 0.000 1.994 163 L HA -0.222 4.117 4.340 -0.002 0.000 0.208 163 L C 2.423 179.237 176.870 -0.093 0.000 1.071 163 L CA 1.850 56.647 54.840 -0.072 0.000 0.745 163 L CB -0.753 41.280 42.059 -0.044 0.000 0.892 163 L HN 0.102 nan 8.230 nan 0.000 0.431 164 Q N 0.112 119.868 119.800 -0.074 0.000 2.133 164 Q HA -0.299 4.040 4.340 -0.002 0.000 0.208 164 Q C 2.388 178.327 176.000 -0.102 0.000 0.991 164 Q CA 2.421 58.175 55.803 -0.082 0.000 0.867 164 Q CB -0.340 28.374 28.738 -0.041 0.000 0.911 164 Q HN 0.551 nan 8.270 nan 0.000 0.417 165 K N -0.837 119.508 120.400 -0.091 0.000 2.057 165 K HA -0.155 4.163 4.320 -0.002 0.000 0.207 165 K C 1.970 178.490 176.600 -0.134 0.000 1.049 165 K CA 1.233 57.461 56.287 -0.097 0.000 0.931 165 K CB -0.274 32.175 32.500 -0.085 0.000 0.714 165 K HN 0.292 nan 8.250 nan 0.000 0.440 166 L N 1.488 122.616 121.223 -0.159 0.000 2.046 166 L HA -0.132 4.206 4.340 -0.002 0.000 0.208 166 L C 1.906 178.646 176.870 -0.217 0.000 1.077 166 L CA 1.539 56.248 54.840 -0.218 0.000 0.747 166 L CB -0.234 41.691 42.059 -0.224 0.000 0.896 166 L HN 0.216 nan 8.230 nan 0.000 0.432 167 I N -0.420 120.029 120.570 -0.202 0.000 2.226 167 I HA -0.281 3.888 4.170 -0.002 0.000 0.245 167 I C 1.955 177.958 176.117 -0.189 0.000 1.100 167 I CA 1.363 62.519 61.300 -0.240 0.000 1.374 167 I CB -0.575 37.181 38.000 -0.408 0.000 1.057 167 I HN 0.279 nan 8.210 nan 0.000 0.413 168 D N 0.610 120.920 120.400 -0.150 0.000 2.144 168 D HA -0.149 4.489 4.640 -0.002 0.000 0.200 168 D C 2.116 178.364 176.300 -0.088 0.000 0.978 168 D CA 1.204 55.146 54.000 -0.096 0.000 0.833 168 D CB -0.127 40.630 40.800 -0.071 0.000 0.961 168 D HN 0.422 nan 8.370 nan 0.000 0.470 169 E N -0.273 119.859 120.200 -0.114 0.000 2.190 169 E HA -0.023 4.325 4.350 -0.002 0.000 0.191 169 E C 1.573 178.100 176.600 -0.122 0.000 0.978 169 E CA 0.573 56.907 56.400 -0.111 0.000 0.839 169 E CB 0.368 29.991 29.700 -0.128 0.000 0.787 169 E HN 0.006 nan 8.360 nan 0.000 0.473 170 K N -0.485 119.814 120.400 -0.169 0.000 2.370 170 K HA 0.186 4.505 4.320 -0.002 0.000 0.194 170 K C 0.533 177.095 176.600 -0.063 0.000 1.070 170 K CA 0.660 56.855 56.287 -0.154 0.000 0.998 170 K CB 1.299 33.575 32.500 -0.373 0.000 0.911 170 K HN 0.169 nan 8.250 nan 0.000 0.533 171 G N 0.768 109.524 108.800 -0.075 0.000 2.895 171 G HA2 -0.079 3.880 3.960 -0.002 0.000 0.686 171 G HA3 -0.079 3.880 3.960 -0.002 0.000 0.686 171 G C 0.731 175.617 174.900 -0.024 0.000 1.108 171 G CA -0.179 44.901 45.100 -0.034 0.000 0.761 171 G HN 0.173 nan 8.290 nan 0.000 0.611 172 A N 1.409 124.219 122.820 -0.018 0.000 1.908 172 A HA -0.043 4.276 4.320 -0.002 0.000 0.218 172 A C 2.308 179.925 177.584 0.055 0.000 1.181 172 A CA 2.306 54.350 52.037 0.011 0.000 0.627 172 A CB -0.366 18.676 19.000 0.070 0.000 0.818 172 A HN 1.595 nan 8.150 nan 0.000 0.445 173 E N 0.354 120.591 120.200 0.060 0.000 2.267 173 E HA -0.206 4.143 4.350 -0.002 0.000 0.197 173 E C 0.424 177.071 176.600 0.078 0.000 0.998 173 E CA 1.387 57.828 56.400 0.069 0.000 0.830 173 E CB -0.612 29.123 29.700 0.058 0.000 0.751 173 E HN 0.620 nan 8.360 nan 0.000 0.491 174 N N 0.404 119.157 118.700 0.087 0.000 2.230 174 N HA 0.211 4.950 4.740 -0.002 0.000 0.202 174 N C -0.179 175.440 175.510 0.182 0.000 1.119 174 N CA 0.028 53.157 53.050 0.130 0.000 0.851 174 N CB 0.787 39.373 38.487 0.166 0.000 0.990 174 N HN 0.220 nan 8.380 nan 0.000 0.497 175 I N 0.893 121.541 120.570 0.129 0.000 2.328 175 I HA 0.226 4.395 4.170 -0.002 0.000 0.287 175 I C 1.293 177.487 176.117 0.128 0.000 1.012 175 I CA -0.466 60.909 61.300 0.125 0.000 1.195 175 I CB 1.687 39.728 38.000 0.068 0.000 1.350 175 I HN -0.092 nan 8.210 nan 0.000 0.464 176 A N 7.174 130.060 122.820 0.111 0.000 1.851 176 A HA -0.063 4.256 4.320 -0.002 0.000 0.216 176 A C 0.482 178.282 177.584 0.360 0.000 1.195 176 A CA 1.748 53.895 52.037 0.182 0.000 0.622 176 A CB -0.189 18.872 19.000 0.102 0.000 0.831 176 A HN 0.776 nan 8.150 nan 0.000 0.444 177 Y N -4.778 115.636 120.300 0.190 0.000 2.741 177 Y HA 0.632 5.181 4.550 -0.002 0.000 0.339 177 Y C -1.212 174.803 175.900 0.193 0.000 1.226 177 Y CA -2.150 56.084 58.100 0.225 0.000 1.072 177 Y CB 0.434 39.149 38.460 0.424 0.000 1.331 177 Y HN -0.051 nan 8.280 nan 0.000 0.453 178 I N 2.052 122.845 120.570 0.372 0.000 2.331 178 I HA 0.253 4.422 4.170 -0.002 0.000 0.292 178 I C -0.295 176.100 176.117 0.463 0.000 0.998 178 I CA -1.248 60.214 61.300 0.270 0.000 1.267 178 I CB 0.952 39.063 38.000 0.185 0.000 1.386 178 I HN 0.854 nan 8.210 nan 0.000 0.476 179 C N 8.251 127.782 119.300 0.386 0.000 2.176 179 C HA 0.463 4.922 4.460 -0.002 0.000 0.329 179 C C 0.144 175.312 174.990 0.296 0.000 1.113 179 C CA -0.641 58.650 59.018 0.455 0.000 1.562 179 C CB -1.154 26.844 27.740 0.430 0.000 2.040 179 C HN 0.699 nan 8.230 nan 0.000 0.460 180 L N 6.400 127.778 121.223 0.259 0.000 2.255 180 L HA 0.656 4.994 4.340 -0.002 0.000 0.289 180 L C 0.395 177.229 176.870 -0.061 0.000 1.046 180 L CA 0.012 54.878 54.840 0.043 0.000 0.816 180 L CB 0.937 42.946 42.059 -0.083 0.000 1.197 180 L HN 0.762 nan 8.230 nan 0.000 0.427 181 A N 5.253 128.051 122.820 -0.037 0.000 2.301 181 A HA 0.687 5.006 4.320 -0.002 0.000 0.312 181 A C -0.749 176.758 177.584 -0.128 0.000 1.182 181 A CA -0.465 51.548 52.037 -0.041 0.000 0.826 181 A CB 1.299 20.310 19.000 0.018 0.000 1.134 181 A HN 0.672 nan 8.150 nan 0.000 0.501 182 V N 0.905 120.747 119.914 -0.120 0.000 2.569 182 V HA 0.702 4.821 4.120 -0.002 0.000 0.301 182 V C 0.228 176.294 176.094 -0.046 0.000 1.044 182 V CA -0.077 62.154 62.300 -0.115 0.000 0.874 182 V CB 0.355 32.066 31.823 -0.188 0.000 1.002 182 V HN 1.138 nan 8.190 nan 0.000 0.424 183 T N 1.703 116.239 114.554 -0.030 0.000 2.715 183 T HA 0.480 4.829 4.350 -0.002 0.000 0.320 183 T C 0.249 174.907 174.700 -0.070 0.000 1.046 183 T CA -0.330 61.746 62.100 -0.041 0.000 0.983 183 T CB 1.044 69.913 68.868 0.002 0.000 1.183 183 T HN 0.853 nan 8.240 nan 0.000 0.522 184 V N 2.780 122.649 119.914 -0.074 0.000 2.304 184 V HA 0.215 4.334 4.120 -0.002 0.000 0.269 184 V C 1.509 177.565 176.094 -0.063 0.000 1.036 184 V CA -0.680 61.575 62.300 -0.074 0.000 0.840 184 V CB -0.017 31.752 31.823 -0.091 0.000 1.036 184 V HN 0.876 nan 8.190 nan 0.000 0.466 185 N N 4.085 122.760 118.700 -0.041 0.000 2.043 185 N HA -0.171 4.568 4.740 -0.002 0.000 0.193 185 N C 1.594 177.107 175.510 0.005 0.000 1.037 185 N CA 1.739 54.815 53.050 0.043 0.000 0.851 185 N CB -0.139 38.373 38.487 0.042 0.000 1.027 185 N HN 0.574 nan 8.380 nan 0.000 0.422 186 L N 0.671 121.844 121.223 -0.083 0.000 2.191 186 L HA 0.042 4.381 4.340 -0.002 0.000 0.212 186 L C 1.796 178.490 176.870 -0.292 0.000 1.103 186 L CA 1.612 56.333 54.840 -0.199 0.000 0.769 186 L CB -0.748 41.120 42.059 -0.318 0.000 0.908 186 L HN 0.244 nan 8.230 nan 0.000 0.438 187 A N -1.408 121.250 122.820 -0.269 0.000 2.278 187 A HA 0.459 4.777 4.320 -0.002 0.000 0.212 187 A C 1.550 178.915 177.584 -0.365 0.000 1.213 187 A CA 0.515 52.373 52.037 -0.298 0.000 0.840 187 A CB -0.730 18.126 19.000 -0.240 0.000 0.866 187 A HN 0.716 nan 8.150 nan 0.000 0.489 188 G N -2.299 106.197 108.800 -0.507 0.000 2.134 188 G HA2 0.261 4.220 3.960 -0.002 0.000 0.209 188 G HA3 0.261 4.220 3.960 -0.002 0.000 0.209 188 G C 1.145 176.021 174.900 -0.040 0.000 0.993 188 G CA 0.320 45.045 45.100 -0.626 0.000 0.669 188 G HN 2.104 nan 8.290 nan 0.000 0.519 189 G N -1.029 107.828 108.800 0.095 0.000 2.303 189 G HA2 -0.010 3.949 3.960 -0.002 0.000 0.260 189 G HA3 -0.010 3.949 3.960 -0.002 0.000 0.260 189 G C -0.022 174.874 174.900 -0.008 0.000 1.106 189 G CA 0.506 45.736 45.100 0.217 0.000 0.900 189 G HN 0.997 nan 8.290 nan 0.000 0.495 190 Q N 0.297 120.023 119.800 -0.123 0.000 2.267 190 Q HA 0.402 4.740 4.340 -0.002 0.000 0.255 190 Q C -1.911 173.945 176.000 -0.241 0.000 0.923 190 Q CA -1.789 53.865 55.803 -0.249 0.000 0.925 190 Q CB 1.857 30.468 28.738 -0.212 0.000 1.195 190 Q HN 0.423 nan 8.270 nan 0.000 0.417 191 P HA 0.150 nan 4.420 nan 0.000 0.274 191 P C -0.525 176.810 177.300 0.058 0.000 1.237 191 P CA -0.310 62.695 63.100 -0.157 0.000 0.793 191 P CB 0.895 32.434 31.700 -0.267 0.000 0.977 192 V N 1.327 121.281 119.914 0.066 0.000 2.513 192 V HA 0.248 4.367 4.120 -0.002 0.000 0.299 192 V C 0.843 176.828 176.094 -0.182 0.000 1.035 192 V CA -0.478 61.807 62.300 -0.025 0.000 0.889 192 V CB 1.364 33.100 31.823 -0.144 0.000 0.988 192 V HN 0.718 nan 8.190 nan 0.000 0.440 193 S N 4.158 119.575 115.700 -0.473 0.000 2.585 193 S HA 0.250 4.718 4.470 -0.002 0.000 0.273 193 S C 0.930 175.206 174.600 -0.538 0.000 1.339 193 S CA -0.372 57.250 58.200 -0.963 0.000 1.028 193 S CB 0.898 63.473 63.200 -1.041 0.000 0.906 193 S HN 0.676 nan 8.310 nan 0.000 0.528 194 M N 2.471 121.738 119.600 -0.556 0.000 2.159 194 M HA -0.001 4.478 4.480 -0.002 0.000 0.263 194 M C 2.130 178.279 176.300 -0.250 0.000 1.063 194 M CA 2.016 57.118 55.300 -0.330 0.000 1.110 194 M CB -1.297 31.084 32.600 -0.366 0.000 1.374 194 M HN 0.966 nan 8.290 nan 0.000 0.411 195 A N -0.006 122.673 122.820 -0.235 0.000 1.908 195 A HA -0.248 4.071 4.320 -0.002 0.000 0.218 195 A C 2.162 179.616 177.584 -0.216 0.000 1.181 195 A CA 2.203 54.132 52.037 -0.180 0.000 0.627 195 A CB -1.309 17.612 19.000 -0.132 0.000 0.818 195 A HN 0.752 nan 8.150 nan 0.000 0.445 196 N N -0.842 117.719 118.700 -0.232 0.000 2.106 196 N HA -0.126 4.613 4.740 -0.002 0.000 0.188 196 N C 1.935 177.327 175.510 -0.196 0.000 1.029 196 N CA 1.621 54.559 53.050 -0.186 0.000 0.848 196 N CB -0.178 38.208 38.487 -0.169 0.000 1.007 196 N HN 0.538 nan 8.380 nan 0.000 0.423 197 M N 0.541 120.003 119.600 -0.230 0.000 2.108 197 M HA -0.162 4.316 4.480 -0.002 0.000 0.261 197 M C 2.447 178.502 176.300 -0.408 0.000 1.066 197 M CA 1.317 56.508 55.300 -0.182 0.000 1.107 197 M CB -0.298 32.286 32.600 -0.027 0.000 1.356 197 M HN 0.145 nan 8.290 nan 0.000 0.406 198 R N 0.562 120.596 120.500 -0.776 0.000 2.081 198 R HA -0.134 4.205 4.340 -0.002 0.000 0.235 198 R C 2.153 178.236 176.300 -0.361 0.000 1.131 198 R CA 1.674 57.217 56.100 -0.930 0.000 0.960 198 R CB -0.271 29.545 30.300 -0.807 0.000 0.856 198 R HN 0.357 nan 8.270 nan 0.000 0.436 199 A N 0.399 123.077 122.820 -0.236 0.000 1.877 199 A HA -0.104 4.214 4.320 -0.002 0.000 0.216 199 A C 2.289 179.827 177.584 -0.076 0.000 1.186 199 A CA 1.624 53.587 52.037 -0.123 0.000 0.620 199 A CB -0.601 18.341 19.000 -0.096 0.000 0.822 199 A HN 0.234 nan 8.150 nan 0.000 0.443 200 V N 0.280 120.150 119.914 -0.073 0.000 2.343 200 V HA -0.261 3.858 4.120 -0.002 0.000 0.247 200 V C 2.691 178.796 176.094 0.019 0.000 1.051 200 V CA 2.427 64.719 62.300 -0.013 0.000 1.036 200 V CB -0.856 30.971 31.823 0.006 0.000 0.654 200 V HN 0.723 nan 8.190 nan 0.000 0.451 201 R N 0.784 121.288 120.500 0.007 0.000 2.081 201 R HA -0.181 4.158 4.340 -0.002 0.000 0.235 201 R C 2.059 178.387 176.300 0.048 0.000 1.131 201 R CA 2.012 58.150 56.100 0.064 0.000 0.960 201 R CB -0.479 29.907 30.300 0.143 0.000 0.856 201 R HN 0.614 nan 8.270 nan 0.000 0.436 202 E N -0.319 119.887 120.200 0.010 0.000 2.072 202 E HA -0.150 4.199 4.350 -0.002 0.000 0.190 202 E C 1.810 178.429 176.600 0.031 0.000 0.982 202 E CA 1.131 57.541 56.400 0.016 0.000 0.803 202 E CB -0.154 29.540 29.700 -0.010 0.000 0.755 202 E HN 0.207 nan 8.360 nan 0.000 0.453 203 L N 1.149 122.398 121.223 0.043 0.000 2.005 203 L HA -0.166 4.173 4.340 -0.002 0.000 0.207 203 L C 2.591 179.565 176.870 0.173 0.000 1.072 203 L CA 2.377 57.277 54.840 0.100 0.000 0.744 203 L CB -0.977 41.129 42.059 0.079 0.000 0.895 203 L HN 0.206 nan 8.230 nan 0.000 0.433 204 T N -2.887 111.739 114.554 0.121 0.000 2.746 204 T HA -0.171 4.178 4.350 -0.002 0.000 0.267 204 T C 1.931 176.702 174.700 0.118 0.000 1.039 204 T CA 1.705 63.882 62.100 0.129 0.000 1.142 204 T CB -1.138 67.784 68.868 0.090 0.000 0.866 204 T HN 0.472 nan 8.240 nan 0.000 0.444 205 E N 1.784 122.028 120.200 0.074 0.000 2.118 205 E HA 0.092 4.440 4.350 -0.002 0.000 0.195 205 E C 2.428 179.039 176.600 0.018 0.000 0.992 205 E CA 1.682 58.110 56.400 0.046 0.000 0.804 205 E CB -1.313 28.410 29.700 0.037 0.000 0.741 205 E HN 0.908 nan 8.360 nan 0.000 0.458 206 A N -0.086 122.724 122.820 -0.016 0.000 2.019 206 A HA -0.156 4.163 4.320 -0.002 0.000 0.219 206 A C 1.917 179.350 177.584 -0.252 0.000 1.164 206 A CA 1.481 53.432 52.037 -0.144 0.000 0.644 206 A CB -0.457 18.414 19.000 -0.215 0.000 0.805 206 A HN 0.691 nan 8.150 nan 0.000 0.449 207 H N -1.678 117.403 119.070 0.018 0.000 2.594 207 H HA 0.264 4.819 4.556 -0.002 0.000 0.279 207 H C 1.501 176.847 175.328 0.029 0.000 1.042 207 H CA 0.404 56.464 56.048 0.020 0.000 1.177 207 H CB 0.167 29.940 29.762 0.018 0.000 1.524 207 H HN 0.595 nan 8.280 nan 0.000 0.537 208 G N 2.008 110.872 108.800 0.108 0.000 2.225 208 G HA2 -0.292 3.666 3.960 -0.002 0.000 0.267 208 G HA3 -0.292 3.666 3.960 -0.002 0.000 0.267 208 G C 0.215 175.174 174.900 0.100 0.000 1.024 208 G CA 0.227 45.378 45.100 0.086 0.000 0.784 208 G HN 0.351 nan 8.290 nan 0.000 0.507 209 I N 0.455 121.095 120.570 0.116 0.000 2.428 209 I HA 0.280 4.448 4.170 -0.002 0.000 0.289 209 I C 0.748 176.916 176.117 0.085 0.000 1.019 209 I CA -0.688 60.680 61.300 0.114 0.000 1.351 209 I CB 0.923 38.989 38.000 0.111 0.000 1.412 209 I HN -0.128 nan 8.210 nan 0.000 0.513 210 K N 4.870 125.330 120.400 0.099 0.000 2.154 210 K HA 0.503 4.822 4.320 -0.002 0.000 0.264 210 K C -0.766 175.810 176.600 -0.040 0.000 1.008 210 K CA -0.518 55.749 56.287 -0.034 0.000 0.937 210 K CB 1.881 34.378 32.500 -0.005 0.000 1.002 210 K HN 0.279 nan 8.250 nan 0.000 0.469 211 V N 3.758 123.503 119.914 -0.282 0.000 2.483 211 V HA 0.380 4.499 4.120 -0.002 0.000 0.297 211 V C -1.018 174.844 176.094 -0.387 0.000 1.027 211 V CA -0.789 61.450 62.300 -0.102 0.000 0.855 211 V CB 0.730 32.590 31.823 0.062 0.000 0.995 211 V HN 0.496 nan 8.190 nan 0.000 0.424 212 F N 3.869 123.942 119.950 0.204 0.000 2.482 212 F HA 0.640 5.166 4.527 -0.002 0.000 0.331 212 F C -0.217 175.797 175.800 0.357 0.000 1.115 212 F CA -0.827 57.234 58.000 0.101 0.000 0.955 212 F CB 1.468 40.345 39.000 -0.206 0.000 1.136 212 F HN 0.327 nan 8.300 nan 0.000 0.452 213 Y N 1.254 121.732 120.300 0.297 0.000 2.301 213 Y HA 0.191 4.740 4.550 -0.002 0.000 0.325 213 Y C 0.344 176.381 175.900 0.227 0.000 1.203 213 Y CA -1.395 56.864 58.100 0.265 0.000 1.255 213 Y CB 0.689 39.348 38.460 0.330 0.000 1.232 213 Y HN 0.416 nan 8.280 nan 0.000 0.501 214 D N 1.878 122.462 120.400 0.307 0.000 2.456 214 D HA 0.373 5.011 4.640 -0.002 0.000 0.219 214 D C 0.129 176.520 176.300 0.152 0.000 1.126 214 D CA -0.209 53.902 54.000 0.185 0.000 0.890 214 D CB 0.697 41.578 40.800 0.134 0.000 1.025 214 D HN 0.581 nan 8.370 nan 0.000 0.511 215 A N 3.098 126.044 122.820 0.211 0.000 2.379 215 A HA 0.084 4.402 4.320 -0.002 0.000 0.236 215 A C 1.918 179.603 177.584 0.168 0.000 1.272 215 A CA -0.047 52.163 52.037 0.289 0.000 0.886 215 A CB -0.144 19.178 19.000 0.535 0.000 0.962 215 A HN 0.544 nan 8.150 nan 0.000 0.504 216 T N 0.639 115.217 114.554 0.040 0.000 2.649 216 T HA -0.191 4.158 4.350 -0.002 0.000 0.268 216 T C 1.345 176.051 174.700 0.011 0.000 1.036 216 T CA 1.778 63.860 62.100 -0.030 0.000 1.157 216 T CB -0.183 68.595 68.868 -0.150 0.000 0.861 216 T HN 0.579 nan 8.240 nan 0.000 0.445 217 R N 0.499 121.002 120.500 0.006 0.000 2.865 217 R HA 0.240 4.579 4.340 -0.002 0.000 0.370 217 R C 1.862 178.221 176.300 0.098 0.000 1.168 217 R CA -0.199 55.928 56.100 0.044 0.000 1.058 217 R CB -0.263 30.021 30.300 -0.026 0.000 1.419 217 R HN 0.548 nan 8.270 nan 0.000 0.580 218 C N -2.477 116.905 119.300 0.136 0.000 2.419 218 C HA -0.000 4.459 4.460 -0.002 0.000 0.283 218 C C 2.082 177.158 174.990 0.143 0.000 1.373 218 C CA -0.053 59.031 59.018 0.109 0.000 1.781 218 C CB -0.749 27.085 27.740 0.155 0.000 1.886 218 C HN 0.250 nan 8.230 nan 0.000 0.520 219 V N 1.309 121.351 119.914 0.213 0.000 2.446 219 V HA -0.119 4.000 4.120 -0.002 0.000 0.244 219 V C 2.747 178.968 176.094 0.212 0.000 1.039 219 V CA 2.076 64.516 62.300 0.234 0.000 1.045 219 V CB -0.870 31.126 31.823 0.289 0.000 0.681 219 V HN 0.527 nan 8.190 nan 0.000 0.459 220 E N 0.747 121.066 120.200 0.199 0.000 2.097 220 E HA -0.308 4.041 4.350 -0.002 0.000 0.196 220 E C 2.068 178.877 176.600 0.347 0.000 1.000 220 E CA 1.821 58.351 56.400 0.217 0.000 0.804 220 E CB -0.330 29.514 29.700 0.240 0.000 0.740 220 E HN 0.656 nan 8.360 nan 0.000 0.454 221 N N 0.285 119.164 118.700 0.297 0.000 2.069 221 N HA -0.200 4.539 4.740 -0.002 0.000 0.191 221 N C 1.700 177.361 175.510 0.251 0.000 1.031 221 N CA 1.606 54.833 53.050 0.294 0.000 0.852 221 N CB -0.081 38.467 38.487 0.102 0.000 1.018 221 N HN 0.174 nan 8.380 nan 0.000 0.423 222 A N -0.793 122.125 122.820 0.162 0.000 1.972 222 A HA -0.159 4.159 4.320 -0.002 0.000 0.219 222 A C 2.069 179.735 177.584 0.136 0.000 1.169 222 A CA 1.209 53.313 52.037 0.111 0.000 0.635 222 A CB -1.061 18.013 19.000 0.123 0.000 0.810 222 A HN 0.631 nan 8.150 nan 0.000 0.446 223 Y N -0.507 119.837 120.300 0.074 0.000 2.200 223 Y HA -0.192 4.356 4.550 -0.002 0.000 0.290 223 Y C 1.844 177.729 175.900 -0.025 0.000 1.137 223 Y CA 1.760 59.853 58.100 -0.013 0.000 1.163 223 Y CB -0.480 37.875 38.460 -0.176 0.000 0.988 223 Y HN 0.266 nan 8.280 nan 0.000 0.518 224 F N 0.141 120.073 119.950 -0.031 0.000 2.126 224 F HA -0.261 4.265 4.527 -0.002 0.000 0.299 224 F C 2.325 178.138 175.800 0.023 0.000 1.096 224 F CA 1.867 59.818 58.000 -0.083 0.000 1.255 224 F CB -0.788 38.215 39.000 0.004 0.000 0.997 224 F HN 0.038 nan 8.300 nan 0.000 0.479 225 I N -0.106 120.638 120.570 0.290 0.000 2.163 225 I HA -0.342 3.827 4.170 -0.002 0.000 0.243 225 I C 2.487 178.623 176.117 0.033 0.000 1.085 225 I CA 1.548 62.910 61.300 0.103 0.000 1.347 225 I CB -0.457 37.372 38.000 -0.284 0.000 1.044 225 I HN 0.039 nan 8.210 nan 0.000 0.408 226 K N 1.419 121.801 120.400 -0.030 0.000 2.032 226 K HA -0.266 4.053 4.320 -0.002 0.000 0.209 226 K C 2.017 178.585 176.600 -0.053 0.000 1.048 226 K CA 1.953 58.242 56.287 0.003 0.000 0.927 226 K CB -0.287 32.217 32.500 0.006 0.000 0.712 226 K HN 0.356 nan 8.250 nan 0.000 0.441 227 E N -0.536 119.502 120.200 -0.269 0.000 2.072 227 E HA -0.160 4.188 4.350 -0.002 0.000 0.190 227 E C 1.539 178.129 176.600 -0.017 0.000 0.982 227 E CA 1.227 57.496 56.400 -0.219 0.000 0.803 227 E CB 0.166 29.576 29.700 -0.483 0.000 0.755 227 E HN 0.502 nan 8.360 nan 0.000 0.453 228 Q N -0.631 119.215 119.800 0.077 0.000 2.211 228 Q HA 0.151 4.490 4.340 -0.002 0.000 0.242 228 Q C -0.216 175.972 176.000 0.313 0.000 0.825 228 Q CA -0.153 55.738 55.803 0.148 0.000 0.951 228 Q CB 1.124 29.871 28.738 0.015 0.000 1.130 228 Q HN 0.057 nan 8.270 nan 0.000 0.496 229 E N 1.844 122.266 120.200 0.370 0.000 2.167 229 E HA 0.105 4.453 4.350 -0.002 0.000 0.284 229 E C -0.828 175.979 176.600 0.345 0.000 1.016 229 E CA -0.336 56.263 56.400 0.333 0.000 0.817 229 E CB 0.769 30.511 29.700 0.070 0.000 1.080 229 E HN -0.033 nan 8.360 nan 0.000 0.397 230 Q N 2.222 122.163 119.800 0.234 0.000 2.304 230 Q HA 0.034 4.372 4.340 -0.002 0.000 0.315 230 Q C 0.876 176.940 176.000 0.107 0.000 1.075 230 Q CA 2.058 57.947 55.803 0.143 0.000 0.988 230 Q CB 0.381 29.172 28.738 0.088 0.000 1.146 230 Q HN 0.876 nan 8.270 nan 0.000 0.383 231 G N 2.471 111.270 108.800 -0.002 0.000 2.176 231 G HA2 -0.287 3.671 3.960 -0.002 0.000 0.253 231 G HA3 -0.287 3.671 3.960 -0.002 0.000 0.253 231 G C 0.198 174.850 174.900 -0.413 0.000 0.979 231 G CA 0.223 45.202 45.100 -0.202 0.000 0.641 231 G HN 0.624 nan 8.290 nan 0.000 0.530 232 F N 1.702 121.655 119.950 0.006 0.000 2.660 232 F HA 0.226 4.752 4.527 -0.002 0.000 0.302 232 F C 2.236 178.033 175.800 -0.005 0.000 1.103 232 F CA 0.606 58.610 58.000 0.007 0.000 1.340 232 F CB 0.354 39.364 39.000 0.017 0.000 1.048 232 F HN 0.343 nan 8.300 nan 0.000 0.551 233 E N 0.796 121.036 120.200 0.066 0.000 2.204 233 E HA -0.209 4.139 4.350 -0.002 0.000 0.194 233 E C 1.027 177.619 176.600 -0.013 0.000 0.989 233 E CA 1.374 57.789 56.400 0.025 0.000 0.824 233 E CB -0.669 29.036 29.700 0.008 0.000 0.756 233 E HN 0.464 nan 8.360 nan 0.000 0.477 234 N N 1.159 119.844 118.700 -0.025 0.000 2.322 234 N HA -0.014 4.725 4.740 -0.002 0.000 0.194 234 N C -0.149 175.353 175.510 -0.012 0.000 1.126 234 N CA -0.033 52.997 53.050 -0.033 0.000 0.845 234 N CB 0.203 38.663 38.487 -0.044 0.000 0.976 234 N HN -0.105 nan 8.380 nan 0.000 0.475 235 K N 0.928 121.345 120.400 0.028 0.000 2.138 235 K HA 0.251 4.570 4.320 -0.002 0.000 0.263 235 K C 0.277 176.926 176.600 0.082 0.000 0.965 235 K CA -0.464 55.868 56.287 0.076 0.000 0.868 235 K CB 1.759 34.367 32.500 0.180 0.000 1.083 235 K HN 0.283 nan 8.250 nan 0.000 0.443 236 S N 1.811 117.563 115.700 0.086 0.000 2.632 236 S HA 0.206 4.675 4.470 -0.002 0.000 0.267 236 S C 1.629 176.328 174.600 0.164 0.000 1.276 236 S CA -0.730 57.535 58.200 0.109 0.000 0.998 236 S CB 0.522 63.780 63.200 0.097 0.000 0.953 236 S HN 0.400 nan 8.310 nan 0.000 0.547 237 I N 1.356 122.055 120.570 0.216 0.000 2.151 237 I HA -0.211 3.958 4.170 -0.002 0.000 0.243 237 I C 2.892 179.133 176.117 0.207 0.000 1.080 237 I CA 1.987 63.429 61.300 0.237 0.000 1.339 237 I CB -2.328 35.847 38.000 0.291 0.000 1.039 237 I HN 0.886 nan 8.210 nan 0.000 0.409 238 A N 0.466 123.401 122.820 0.192 0.000 1.908 238 A HA -0.237 4.082 4.320 -0.002 0.000 0.218 238 A C 2.262 179.952 177.584 0.177 0.000 1.181 238 A CA 1.852 54.001 52.037 0.186 0.000 0.627 238 A CB -0.700 18.386 19.000 0.142 0.000 0.818 238 A HN 0.511 nan 8.150 nan 0.000 0.445 239 E N -0.571 119.714 120.200 0.142 0.000 2.110 239 E HA -0.143 4.206 4.350 -0.002 0.000 0.193 239 E C 1.858 178.563 176.600 0.174 0.000 0.988 239 E CA 1.222 57.702 56.400 0.132 0.000 0.804 239 E CB -0.250 29.512 29.700 0.104 0.000 0.745 239 E HN 0.727 nan 8.360 nan 0.000 0.458 240 I N 0.252 120.927 120.570 0.175 0.000 2.233 240 I HA -0.228 3.941 4.170 -0.002 0.000 0.243 240 I C 2.289 178.451 176.117 0.074 0.000 1.093 240 I CA 0.596 61.978 61.300 0.137 0.000 1.380 240 I CB -0.123 37.937 38.000 0.100 0.000 1.067 240 I HN -0.022 nan 8.210 nan 0.000 0.413 241 V N 0.480 120.463 119.914 0.114 0.000 2.287 241 V HA -0.377 3.742 4.120 -0.002 0.000 0.248 241 V C 2.492 178.656 176.094 0.116 0.000 1.053 241 V CA 2.516 64.876 62.300 0.100 0.000 1.027 241 V CB -0.932 31.047 31.823 0.260 0.000 0.646 241 V HN 0.494 nan 8.190 nan 0.000 0.447 242 H N -0.178 118.949 119.070 0.095 0.000 2.353 242 H HA -0.177 4.378 4.556 -0.002 0.000 0.300 242 H C 2.395 177.681 175.328 -0.069 0.000 1.090 242 H CA 2.113 58.190 56.048 0.048 0.000 1.327 242 H CB 0.097 29.881 29.762 0.036 0.000 1.383 242 H HN 0.528 nan 8.280 nan 0.000 0.508 243 E N -0.119 120.111 120.200 0.050 0.000 2.072 243 E HA -0.199 4.150 4.350 -0.002 0.000 0.191 243 E C 2.139 178.595 176.600 -0.240 0.000 0.985 243 E CA 1.146 57.489 56.400 -0.096 0.000 0.801 243 E CB 0.000 29.747 29.700 0.078 0.000 0.750 243 E HN 0.522 nan 8.360 nan 0.000 0.452 244 M N -0.198 119.325 119.600 -0.129 0.000 2.110 244 M HA -0.227 4.252 4.480 -0.002 0.000 0.257 244 M C 1.991 178.164 176.300 -0.210 0.000 1.071 244 M CA 1.791 57.018 55.300 -0.121 0.000 1.096 244 M CB -0.462 31.922 32.600 -0.360 0.000 1.300 244 M HN 0.140 nan 8.290 nan 0.000 0.411 245 F N 0.271 120.071 119.950 -0.251 0.000 2.451 245 F HA -0.104 4.421 4.527 -0.002 0.000 0.299 245 F C 2.814 178.235 175.800 -0.632 0.000 1.101 245 F CA 1.225 58.909 58.000 -0.526 0.000 1.436 245 F CB -1.084 37.420 39.000 -0.828 0.000 1.074 245 F HN 0.273 nan 8.300 nan 0.000 0.553 246 S N -1.070 114.335 115.700 -0.492 0.000 2.474 246 S HA -0.198 4.271 4.470 -0.002 0.000 0.235 246 S C 1.271 175.606 174.600 -0.442 0.000 0.997 246 S CA 0.785 58.669 58.200 -0.528 0.000 0.949 246 S CB -0.891 61.953 63.200 -0.593 0.000 0.766 246 S HN 0.401 nan 8.310 nan 0.000 0.517 247 Y N 1.970 122.209 120.300 -0.102 0.000 2.493 247 Y HA 0.681 5.230 4.550 -0.002 0.000 0.275 247 Y C 0.953 176.790 175.900 -0.104 0.000 1.183 247 Y CA -0.797 57.276 58.100 -0.045 0.000 1.258 247 Y CB -0.528 37.962 38.460 0.050 0.000 1.108 247 Y HN 0.453 nan 8.280 nan 0.000 0.521 248 A N -0.644 122.104 122.820 -0.120 0.000 2.423 248 A HA 0.497 4.816 4.320 -0.002 0.000 0.304 248 A C 0.294 177.852 177.584 -0.044 0.000 1.104 248 A CA -0.616 51.297 52.037 -0.206 0.000 0.757 248 A CB 1.066 19.674 19.000 -0.653 0.000 1.313 248 A HN 0.157 nan 8.150 nan 0.000 0.423 249 D N 0.105 120.345 120.400 -0.266 0.000 2.348 249 D HA 0.327 4.965 4.640 -0.002 0.000 0.211 249 D C 0.829 176.988 176.300 -0.236 0.000 0.998 249 D CA 1.691 55.507 54.000 -0.306 0.000 0.873 249 D CB 0.755 41.175 40.800 -0.633 0.000 0.925 249 D HN 0.904 nan 8.370 nan 0.000 0.524 250 G N -0.241 108.370 108.800 -0.315 0.000 2.327 250 G HA2 0.352 4.311 3.960 -0.002 0.000 0.291 250 G HA3 0.352 4.311 3.960 -0.002 0.000 0.291 250 G C -1.521 173.187 174.900 -0.319 0.000 1.290 250 G CA -0.248 44.497 45.100 -0.592 0.000 0.857 250 G HN 0.289 nan 8.290 nan 0.000 0.520 251 C N -1.565 117.563 119.300 -0.287 0.000 3.312 251 C HA 0.940 5.398 4.460 -0.002 0.000 0.332 251 C C -0.030 174.952 174.990 -0.013 0.000 1.340 251 C CA 0.046 59.073 59.018 0.016 0.000 1.265 251 C CB 1.191 29.016 27.740 0.142 0.000 1.563 251 C HN 1.842 nan 8.230 nan 0.000 0.471 252 T N -0.134 114.442 114.554 0.035 0.000 2.797 252 T HA 0.697 5.046 4.350 -0.002 0.000 0.279 252 T C -0.767 173.887 174.700 -0.077 0.000 0.991 252 T CA -0.220 61.853 62.100 -0.046 0.000 0.979 252 T CB 1.457 70.303 68.868 -0.035 0.000 0.943 252 T HN 1.301 nan 8.240 nan 0.000 0.444 253 M N 2.849 122.284 119.600 -0.275 0.000 2.327 253 M HA 0.569 5.048 4.480 -0.002 0.000 0.298 253 M C -0.574 175.479 176.300 -0.413 0.000 1.065 253 M CA -0.541 54.518 55.300 -0.402 0.000 0.916 253 M CB 2.427 34.468 32.600 -0.931 0.000 1.630 253 M HN 0.694 nan 8.290 nan 0.000 0.442 254 S N 2.960 118.511 115.700 -0.249 0.000 2.404 254 S HA 0.530 4.999 4.470 -0.002 0.000 0.309 254 S C 1.128 175.641 174.600 -0.146 0.000 1.076 254 S CA -0.019 58.065 58.200 -0.193 0.000 1.095 254 S CB 0.246 63.360 63.200 -0.144 0.000 0.972 254 S HN 1.002 nan 8.310 nan 0.000 0.484 255 G N 4.742 113.462 108.800 -0.134 0.000 2.448 255 G HA2 -0.084 3.875 3.960 -0.002 0.000 0.219 255 G HA3 -0.084 3.875 3.960 -0.002 0.000 0.219 255 G C 0.703 175.599 174.900 -0.008 0.000 1.127 255 G CA 0.463 45.547 45.100 -0.028 0.000 0.766 255 G HN 0.637 nan 8.290 nan 0.000 0.552 259 C N 1.261 120.624 119.300 0.105 0.000 2.613 259 C HA 0.338 4.797 4.460 -0.002 0.000 0.273 259 C C 1.439 176.430 174.990 0.002 0.000 1.304 259 C CA -0.023 59.039 59.018 0.074 0.000 1.702 259 C CB -1.384 26.414 27.740 0.097 0.000 1.792 259 C HN 0.457 nan 8.230 nan 0.000 0.588 260 L N -0.191 121.030 121.223 -0.004 0.000 3.730 260 L HA -0.166 4.173 4.340 -0.002 0.000 0.410 260 L C 0.114 176.941 176.870 -0.071 0.000 1.234 260 L CA 0.069 54.874 54.840 -0.059 0.000 0.911 260 L CB -2.052 39.913 42.059 -0.158 0.000 1.942 260 L HN 0.429 nan 8.230 nan 0.000 0.860 261 V N -5.318 114.570 119.914 -0.043 0.000 3.155 261 V HA 0.494 4.612 4.120 -0.002 0.000 0.313 261 V C 0.827 176.903 176.094 -0.030 0.000 1.162 261 V CA -0.151 62.114 62.300 -0.058 0.000 1.048 261 V CB 1.918 33.708 31.823 -0.055 0.000 1.092 261 V HN 0.195 nan 8.190 nan 0.000 0.447 262 N N 0.048 118.726 118.700 -0.036 0.000 2.325 262 N HA 0.466 5.205 4.740 -0.002 0.000 0.182 262 N C -0.368 175.152 175.510 0.018 0.000 1.088 262 N CA 0.417 53.465 53.050 -0.002 0.000 0.879 262 N CB 0.738 39.224 38.487 -0.000 0.000 0.983 262 N HN 0.661 nan 8.380 nan 0.000 0.471 263 I N -1.132 119.444 120.570 0.010 0.000 2.882 263 I HA 0.548 4.717 4.170 -0.002 0.000 0.298 263 I C -1.404 174.730 176.117 0.029 0.000 1.462 263 I CA -0.103 61.220 61.300 0.037 0.000 1.000 263 I CB 1.781 39.816 38.000 0.059 0.000 1.340 263 I HN 0.058 nan 8.210 nan 0.000 0.462 264 G N 2.963 111.784 108.800 0.035 0.000 2.453 264 G HA2 0.612 4.571 3.960 -0.002 0.000 0.665 264 G HA3 0.612 4.571 3.960 -0.002 0.000 0.665 264 G C -0.947 173.948 174.900 -0.009 0.000 1.411 264 G CA -0.135 44.988 45.100 0.039 0.000 0.889 264 G HN 1.599 nan 8.290 nan 0.000 0.651 265 G N -0.686 108.117 108.800 0.005 0.000 2.548 265 G HA2 1.114 5.073 3.960 -0.002 0.000 0.301 265 G HA3 1.114 5.073 3.960 -0.002 0.000 0.301 265 G C -1.024 173.896 174.900 0.035 0.000 1.349 265 G CA 0.363 45.390 45.100 -0.122 0.000 0.792 265 G HN 2.143 nan 8.290 nan 0.000 0.481 266 F N -2.270 117.660 119.950 -0.033 0.000 2.770 266 F HA 0.775 5.300 4.527 -0.002 0.000 0.313 266 F C -1.913 173.866 175.800 -0.035 0.000 1.154 266 F CA -1.408 56.574 58.000 -0.030 0.000 0.923 266 F CB 1.532 40.516 39.000 -0.028 0.000 1.301 266 F HN 0.630 nan 8.300 nan 0.000 0.449 267 L N 2.051 123.408 121.223 0.222 0.000 2.322 267 L HA 0.846 5.185 4.340 -0.002 0.000 0.281 267 L C -1.237 175.711 176.870 0.130 0.000 1.014 267 L CA -0.368 54.527 54.840 0.092 0.000 0.815 267 L CB 1.390 43.455 42.059 0.009 0.000 1.247 267 L HN 0.958 nan 8.230 nan 0.000 0.421 268 C N 6.491 125.792 119.300 0.001 0.000 2.493 268 C HA 0.931 5.390 4.460 -0.002 0.000 0.326 268 C C -0.091 174.717 174.990 -0.304 0.000 1.200 268 C CA -0.828 58.090 59.018 -0.166 0.000 1.739 268 C CB 1.336 28.862 27.740 -0.358 0.000 2.300 268 C HN 0.920 nan 8.230 nan 0.000 0.500 269 M N 1.859 121.351 119.600 -0.181 0.000 2.682 269 M HA 0.466 4.945 4.480 -0.002 0.000 0.272 269 M C -1.232 175.094 176.300 0.042 0.000 1.232 269 M CA -0.149 55.115 55.300 -0.061 0.000 0.849 269 M CB 1.455 34.126 32.600 0.118 0.000 1.695 269 M HN 0.477 nan 8.290 nan 0.000 0.481 270 N N 0.682 119.440 118.700 0.098 0.000 2.415 270 N HA 0.066 4.805 4.740 -0.002 0.000 0.174 270 N C -0.670 174.930 175.510 0.150 0.000 1.048 270 N CA 0.497 53.593 53.050 0.077 0.000 0.895 270 N CB 0.242 38.779 38.487 0.084 0.000 1.036 270 N HN 0.814 nan 8.380 nan 0.000 0.449 271 D N 0.995 121.518 120.400 0.206 0.000 2.343 271 D HA 0.052 4.691 4.640 -0.002 0.000 0.255 271 D C 0.535 177.012 176.300 0.294 0.000 1.187 271 D CA -0.211 53.917 54.000 0.212 0.000 0.875 271 D CB 0.876 41.780 40.800 0.174 0.000 1.136 271 D HN -0.093 nan 8.370 nan 0.000 0.469 272 D N 2.784 123.353 120.400 0.283 0.000 2.104 272 D HA -0.195 4.443 4.640 -0.002 0.000 0.194 272 D C 1.443 177.836 176.300 0.154 0.000 0.994 272 D CA 0.988 55.145 54.000 0.262 0.000 0.830 272 D CB 0.018 40.949 40.800 0.219 0.000 0.959 272 D HN 0.688 nan 8.370 nan 0.000 0.452 273 E N -0.170 120.101 120.200 0.119 0.000 2.077 273 E HA -0.140 4.209 4.350 -0.002 0.000 0.193 273 E C 2.080 178.717 176.600 0.062 0.000 0.989 273 E CA 0.549 56.990 56.400 0.068 0.000 0.800 273 E CB -0.057 29.682 29.700 0.064 0.000 0.746 273 E HN 0.167 nan 8.360 nan 0.000 0.452 274 M N -0.065 119.599 119.600 0.106 0.000 2.175 274 M HA -0.132 4.347 4.480 -0.002 0.000 0.264 274 M C 1.974 178.341 176.300 0.112 0.000 1.063 274 M CA 1.118 56.475 55.300 0.094 0.000 1.119 274 M CB -0.127 32.546 32.600 0.122 0.000 1.377 274 M HN 0.200 nan 8.290 nan 0.000 0.415 275 F N 0.252 120.182 119.950 -0.033 0.000 2.102 275 F HA -0.197 4.329 4.527 -0.002 0.000 0.298 275 F C 2.596 178.324 175.800 -0.121 0.000 1.105 275 F CA 1.881 59.814 58.000 -0.112 0.000 1.239 275 F CB -1.070 37.718 39.000 -0.355 0.000 0.991 275 F HN 0.167 nan 8.300 nan 0.000 0.474 276 S N -0.478 115.071 115.700 -0.252 0.000 2.353 276 S HA -0.195 4.274 4.470 -0.002 0.000 0.222 276 S C 2.297 176.768 174.600 -0.215 0.000 1.035 276 S CA 1.852 59.857 58.200 -0.326 0.000 1.025 276 S CB -0.682 62.415 63.200 -0.171 0.000 0.902 276 S HN 0.522 nan 8.310 nan 0.000 0.440 277 S N 1.559 117.194 115.700 -0.108 0.000 2.382 277 S HA -0.016 4.453 4.470 -0.002 0.000 0.228 277 S C 2.197 176.751 174.600 -0.078 0.000 1.027 277 S CA 1.052 59.209 58.200 -0.073 0.000 0.991 277 S CB -0.696 62.485 63.200 -0.031 0.000 0.823 277 S HN 0.692 nan 8.310 nan 0.000 0.469 278 A N 1.860 124.636 122.820 -0.073 0.000 1.933 278 A HA -0.107 4.212 4.320 -0.002 0.000 0.218 278 A C 2.066 179.593 177.584 -0.095 0.000 1.175 278 A CA 1.364 53.369 52.037 -0.054 0.000 0.628 278 A CB -0.395 18.614 19.000 0.014 0.000 0.814 278 A HN 0.437 nan 8.150 nan 0.000 0.444 279 K N -0.339 119.941 120.400 -0.199 0.000 2.148 279 K HA -0.116 4.203 4.320 -0.002 0.000 0.204 279 K C 1.819 178.319 176.600 -0.167 0.000 1.050 279 K CA 1.359 57.502 56.287 -0.239 0.000 0.942 279 K CB -0.131 32.113 32.500 -0.426 0.000 0.724 279 K HN 0.613 nan 8.250 nan 0.000 0.446 280 E N 0.481 120.597 120.200 -0.140 0.000 2.150 280 E HA -0.173 4.176 4.350 -0.002 0.000 0.193 280 E C 1.745 178.313 176.600 -0.055 0.000 0.985 280 E CA 0.747 57.092 56.400 -0.092 0.000 0.814 280 E CB 0.097 29.752 29.700 -0.076 0.000 0.752 280 E HN 0.098 nan 8.360 nan 0.000 0.466 281 L N -0.077 121.127 121.223 -0.032 0.000 2.298 281 L HA 0.020 4.359 4.340 -0.002 0.000 0.209 281 L C 2.065 178.976 176.870 0.068 0.000 1.084 281 L CA 0.571 55.433 54.840 0.037 0.000 0.816 281 L CB 0.228 42.322 42.059 0.058 0.000 0.967 281 L HN -0.066 nan 8.230 nan 0.000 0.460 282 V N -0.307 119.606 119.914 -0.001 0.000 2.469 282 V HA -0.206 3.913 4.120 -0.002 0.000 0.251 282 V C 2.418 178.489 176.094 -0.038 0.000 1.064 282 V CA 1.976 64.269 62.300 -0.012 0.000 1.066 282 V CB -0.115 31.660 31.823 -0.082 0.000 0.667 282 V HN 0.434 nan 8.190 nan 0.000 0.461 283 V N -2.247 117.625 119.914 -0.070 0.000 2.759 283 V HA -0.091 4.028 4.120 -0.002 0.000 0.256 283 V C 2.239 178.291 176.094 -0.071 0.000 1.080 283 V CA 1.883 64.135 62.300 -0.080 0.000 1.101 283 V CB -0.770 31.011 31.823 -0.069 0.000 0.698 283 V HN 0.314 nan 8.190 nan 0.000 0.477 284 V N -0.299 119.558 119.914 -0.095 0.000 2.358 284 V HA -0.159 3.960 4.120 -0.002 0.000 0.246 284 V C 2.281 178.162 176.094 -0.356 0.000 1.047 284 V CA 2.434 64.571 62.300 -0.273 0.000 1.035 284 V CB -0.794 30.781 31.823 -0.414 0.000 0.658 284 V HN 0.602 nan 8.190 nan 0.000 0.452 285 Y N -1.374 118.915 120.300 -0.018 0.000 2.581 285 Y HA 0.211 4.760 4.550 -0.002 0.000 0.271 285 Y C 2.461 178.365 175.900 0.008 0.000 1.100 285 Y CA 0.273 58.374 58.100 0.002 0.000 1.281 285 Y CB 0.500 38.964 38.460 0.007 0.000 1.237 285 Y HN 0.123 nan 8.280 nan 0.000 0.514 286 E N -0.855 119.421 120.200 0.126 0.000 2.419 286 E HA 0.440 4.789 4.350 -0.002 0.000 0.197 286 E C 1.028 177.598 176.600 -0.050 0.000 0.920 286 E CA 1.045 57.486 56.400 0.068 0.000 1.085 286 E CB 0.763 30.488 29.700 0.041 0.000 1.084 286 E HN 0.323 nan 8.360 nan 0.000 0.490 287 G N 0.726 109.397 108.800 -0.214 0.000 2.356 287 G HA2 0.089 4.048 3.960 -0.002 0.000 0.266 287 G HA3 0.089 4.048 3.960 -0.002 0.000 0.266 287 G C -0.880 173.591 174.900 -0.714 0.000 1.312 287 G CA -0.711 44.059 45.100 -0.549 0.000 0.922 287 G HN -0.096 nan 8.290 nan 0.000 0.480 288 M N 1.167 120.029 119.600 -1.230 0.000 2.240 288 M HA 0.228 4.707 4.480 -0.002 0.000 0.333 288 M C -1.330 174.609 176.300 -0.601 0.000 1.110 288 M CA -1.667 53.226 55.300 -0.680 0.000 1.173 288 M CB 0.637 32.919 32.600 -0.530 0.000 1.458 288 M HN 0.201 nan 8.290 nan 0.000 0.458 289 P HA -0.105 nan 4.420 nan 0.000 0.220 289 P C 0.666 177.515 177.300 -0.753 0.000 1.144 289 P CA 1.222 64.074 63.100 -0.413 0.000 0.800 289 P CB 0.088 31.608 31.700 -0.300 0.000 0.772 290 S N -3.041 112.165 115.700 -0.824 0.000 2.575 290 S HA 0.150 4.619 4.470 -0.002 0.000 0.237 290 S C 0.947 175.221 174.600 -0.543 0.000 0.975 290 S CA -0.390 57.077 58.200 -1.221 0.000 0.960 290 S CB -0.991 61.676 63.200 -0.888 0.000 0.822 290 S HN 0.365 nan 8.310 nan 0.000 0.472 291 Y N -1.756 118.274 120.300 -0.449 0.000 2.476 291 Y HA 0.533 5.082 4.550 -0.002 0.000 0.281 291 Y C 1.110 176.921 175.900 -0.148 0.000 1.126 291 Y CA -0.144 57.801 58.100 -0.258 0.000 1.084 291 Y CB -0.256 38.037 38.460 -0.279 0.000 1.339 291 Y HN 0.198 nan 8.280 nan 0.000 0.556 292 G N 1.384 109.746 108.800 -0.730 0.000 2.356 292 G HA2 0.088 4.047 3.960 -0.002 0.000 0.296 292 G HA3 0.088 4.047 3.960 -0.002 0.000 0.296 292 G C 1.221 176.060 174.900 -0.101 0.000 1.022 292 G CA 0.995 45.872 45.100 -0.372 0.000 0.961 292 G HN 1.878 nan 8.290 nan 0.000 0.510 293 G N -2.227 106.562 108.800 -0.018 0.000 2.143 293 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.248 293 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.248 293 G C 0.241 175.297 174.900 0.259 0.000 0.991 293 G CA 0.606 45.849 45.100 0.238 0.000 0.689 293 G HN 1.408 nan 8.290 nan 0.000 0.522 294 L N 0.144 121.540 121.223 0.288 0.000 2.346 294 L HA 0.799 5.138 4.340 -0.002 0.000 0.274 294 L C 0.986 177.928 176.870 0.119 0.000 1.007 294 L CA -0.804 54.141 54.840 0.176 0.000 0.818 294 L CB 1.893 44.034 42.059 0.136 0.000 1.284 294 L HN 0.285 nan 8.230 nan 0.000 0.424 295 A N 1.562 124.405 122.820 0.039 0.000 2.520 295 A HA 0.298 4.616 4.320 -0.002 0.000 0.235 295 A C 1.375 178.958 177.584 -0.002 0.000 1.065 295 A CA 0.520 52.548 52.037 -0.016 0.000 0.764 295 A CB 0.209 19.199 19.000 -0.016 0.000 1.002 295 A HN 1.008 nan 8.150 nan 0.000 0.502 296 G N 1.534 110.319 108.800 -0.025 0.000 2.513 296 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.219 296 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.219 296 G C 1.507 176.405 174.900 -0.003 0.000 1.160 296 G CA 1.278 46.373 45.100 -0.009 0.000 0.767 296 G HN 0.993 nan 8.290 nan 0.000 0.571 297 R N 0.092 120.583 120.500 -0.014 0.000 2.152 297 R HA -0.001 4.337 4.340 -0.002 0.000 0.232 297 R C 1.651 177.920 176.300 -0.052 0.000 1.117 297 R CA 1.692 57.774 56.100 -0.030 0.000 0.981 297 R CB -0.456 29.821 30.300 -0.038 0.000 0.870 297 R HN 0.204 nan 8.270 nan 0.000 0.451 298 D N 0.890 121.269 120.400 -0.035 0.000 2.194 298 D HA -0.030 4.609 4.640 -0.002 0.000 0.204 298 D C 2.039 178.334 176.300 -0.008 0.000 0.964 298 D CA 1.126 55.105 54.000 -0.035 0.000 0.846 298 D CB -0.062 40.732 40.800 -0.009 0.000 0.962 298 D HN 0.319 nan 8.370 nan 0.000 0.490 299 M N 0.463 120.074 119.600 0.019 0.000 2.159 299 M HA -0.166 4.313 4.480 -0.002 0.000 0.263 299 M C 2.128 178.431 176.300 0.004 0.000 1.063 299 M CA 1.148 56.466 55.300 0.030 0.000 1.110 299 M CB -0.043 32.593 32.600 0.060 0.000 1.374 299 M HN -0.141 nan 8.290 nan 0.000 0.411 300 E N 0.796 120.999 120.200 0.005 0.000 2.047 300 E HA -0.110 4.239 4.350 -0.002 0.000 0.191 300 E C 1.893 178.471 176.600 -0.038 0.000 0.987 300 E CA 1.852 58.261 56.400 0.015 0.000 0.799 300 E CB -0.185 29.535 29.700 0.033 0.000 0.752 300 E HN 0.380 nan 8.360 nan 0.000 0.449 301 A N 0.515 123.288 122.820 -0.079 0.000 1.940 301 A HA -0.187 4.132 4.320 -0.002 0.000 0.219 301 A C 2.344 179.872 177.584 -0.093 0.000 1.176 301 A CA 1.917 53.877 52.037 -0.129 0.000 0.631 301 A CB -0.650 18.227 19.000 -0.205 0.000 0.814 301 A HN 0.472 nan 8.150 nan 0.000 0.446 302 M N -0.687 118.881 119.600 -0.054 0.000 2.200 302 M HA -0.006 4.473 4.480 -0.002 0.000 0.265 302 M C 2.233 178.512 176.300 -0.034 0.000 1.066 302 M CA 1.357 56.646 55.300 -0.019 0.000 1.127 302 M CB -0.178 32.445 32.600 0.038 0.000 1.379 302 M HN 0.412 nan 8.290 nan 0.000 0.420 303 A N 0.805 123.592 122.820 -0.055 0.000 1.902 303 A HA -0.154 4.165 4.320 -0.002 0.000 0.217 303 A C 1.957 179.494 177.584 -0.079 0.000 1.181 303 A CA 1.762 53.748 52.037 -0.085 0.000 0.623 303 A CB -0.999 17.961 19.000 -0.067 0.000 0.818 303 A HN 0.606 nan 8.150 nan 0.000 0.443 304 I N -0.493 120.033 120.570 -0.074 0.000 2.252 304 I HA -0.157 4.012 4.170 -0.002 0.000 0.245 304 I C 2.698 178.768 176.117 -0.078 0.000 1.102 304 I CA 1.084 62.337 61.300 -0.079 0.000 1.385 304 I CB -0.629 37.322 38.000 -0.083 0.000 1.064 304 I HN 0.390 nan 8.210 nan 0.000 0.414 305 G N 1.061 109.811 108.800 -0.083 0.000 2.408 305 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.217 305 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.217 305 G C 1.658 176.524 174.900 -0.057 0.000 1.150 305 G CA 0.483 45.527 45.100 -0.094 0.000 0.776 305 G HN 0.253 nan 8.290 nan 0.000 0.542 306 L N 0.538 121.749 121.223 -0.019 0.000 2.083 306 L HA 0.111 4.450 4.340 -0.002 0.000 0.209 306 L C 2.646 179.538 176.870 0.037 0.000 1.083 306 L CA 2.009 56.868 54.840 0.031 0.000 0.752 306 L CB -0.494 41.566 42.059 0.002 0.000 0.899 306 L HN 0.226 nan 8.230 nan 0.000 0.433 307 R N -0.497 119.999 120.500 -0.006 0.000 2.092 307 R HA -0.134 4.205 4.340 -0.002 0.000 0.231 307 R C 2.109 178.417 176.300 0.015 0.000 1.119 307 R CA 1.507 57.613 56.100 0.010 0.000 0.970 307 R CB -0.146 30.142 30.300 -0.019 0.000 0.864 307 R HN 0.529 nan 8.270 nan 0.000 0.440 308 E N -0.054 120.124 120.200 -0.037 0.000 2.153 308 E HA -0.186 4.163 4.350 -0.002 0.000 0.194 308 E C 1.839 178.389 176.600 -0.084 0.000 0.988 308 E CA 1.092 57.444 56.400 -0.080 0.000 0.811 308 E CB -0.089 29.506 29.700 -0.174 0.000 0.746 308 E HN 0.439 nan 8.360 nan 0.000 0.466 309 A N 1.170 123.957 122.820 -0.055 0.000 2.070 309 A HA -0.150 4.169 4.320 -0.002 0.000 0.220 309 A C 2.042 179.805 177.584 0.298 0.000 1.159 309 A CA 0.984 53.086 52.037 0.107 0.000 0.656 309 A CB -0.254 18.851 19.000 0.176 0.000 0.800 309 A HN 0.123 nan 8.150 nan 0.000 0.453 310 M N -0.255 119.474 119.600 0.215 0.000 2.460 310 M HA -0.017 4.461 4.480 -0.002 0.000 0.263 310 M C 1.162 177.611 176.300 0.248 0.000 1.071 310 M CA 0.521 55.960 55.300 0.232 0.000 1.096 310 M CB -1.267 31.442 32.600 0.181 0.000 1.408 310 M HN 0.547 nan 8.290 nan 0.000 0.463 311 Q N 0.363 120.314 119.800 0.252 0.000 2.271 311 Q HA -0.109 4.230 4.340 -0.002 0.000 0.273 311 Q C 0.707 176.882 176.000 0.292 0.000 1.051 311 Q CA -0.043 55.914 55.803 0.257 0.000 0.901 311 Q CB 0.604 29.481 28.738 0.233 0.000 1.174 311 Q HN 0.333 nan 8.270 nan 0.000 0.385 312 Y N 5.089 125.493 120.300 0.174 0.000 2.081 312 Y HA -0.321 4.228 4.550 -0.002 0.000 0.280 312 Y C 1.265 177.240 175.900 0.125 0.000 1.163 312 Y CA 2.620 60.817 58.100 0.162 0.000 1.135 312 Y CB 0.270 38.816 38.460 0.144 0.000 0.970 312 Y HN 0.756 nan 8.280 nan 0.000 0.498 313 E N -0.777 119.446 120.200 0.038 0.000 2.110 313 E HA -0.228 4.121 4.350 -0.002 0.000 0.193 313 E C 1.922 178.474 176.600 -0.080 0.000 0.988 313 E CA 1.566 57.923 56.400 -0.072 0.000 0.804 313 E CB -0.796 28.960 29.700 0.093 0.000 0.745 313 E HN 0.757 nan 8.360 nan 0.000 0.458 314 Y N 0.579 120.883 120.300 0.007 0.000 2.114 314 Y HA -0.215 4.334 4.550 -0.002 0.000 0.284 314 Y C 2.091 177.992 175.900 0.001 0.000 1.143 314 Y CA 1.462 59.612 58.100 0.083 0.000 1.135 314 Y CB -0.420 38.111 38.460 0.118 0.000 0.980 314 Y HN 0.099 nan 8.280 nan 0.000 0.499 315 I N 0.847 120.988 120.570 -0.716 0.000 2.500 315 I HA -0.127 4.042 4.170 -0.002 0.000 0.252 315 I C 2.442 178.028 176.117 -0.884 0.000 1.142 315 I CA 1.426 62.218 61.300 -0.846 0.000 1.451 315 I CB -0.737 37.098 38.000 -0.275 0.000 1.093 315 I HN 0.499 nan 8.210 nan 0.000 0.430 316 E N -0.127 119.519 120.200 -0.924 0.000 2.038 316 E HA -0.345 4.004 4.350 -0.002 0.000 0.195 316 E C 2.296 178.486 176.600 -0.684 0.000 1.000 316 E CA 1.590 57.309 56.400 -1.135 0.000 0.803 316 E CB -0.475 28.683 29.700 -0.905 0.000 0.750 316 E HN 0.677 nan 8.360 nan 0.000 0.448 317 H N 0.666 119.445 119.070 -0.486 0.000 2.353 317 H HA -0.104 4.451 4.556 -0.002 0.000 0.300 317 H C 2.317 177.469 175.328 -0.293 0.000 1.090 317 H CA 1.515 57.391 56.048 -0.286 0.000 1.327 317 H CB -0.020 29.622 29.762 -0.200 0.000 1.383 317 H HN 0.037 nan 8.280 nan 0.000 0.508 318 R N 1.076 121.259 120.500 -0.527 0.000 2.080 318 R HA -0.102 4.236 4.340 -0.002 0.000 0.236 318 R C 2.428 178.489 176.300 -0.398 0.000 1.137 318 R CA 1.648 57.478 56.100 -0.450 0.000 0.943 318 R CB -0.813 29.194 30.300 -0.489 0.000 0.846 318 R HN 0.312 nan 8.270 nan 0.000 0.431 319 V N 1.485 121.120 119.914 -0.466 0.000 2.427 319 V HA -0.170 3.949 4.120 -0.002 0.000 0.248 319 V C 2.379 178.337 176.094 -0.226 0.000 1.051 319 V CA 1.819 63.909 62.300 -0.351 0.000 1.048 319 V CB -0.364 31.119 31.823 -0.566 0.000 0.666 319 V HN 0.346 nan 8.190 nan 0.000 0.456 320 K N -0.373 119.867 120.400 -0.266 0.000 2.217 320 K HA -0.164 4.155 4.320 -0.002 0.000 0.202 320 K C 2.220 178.900 176.600 0.134 0.000 1.051 320 K CA 0.956 57.239 56.287 -0.006 0.000 0.952 320 K CB -0.074 32.445 32.500 0.033 0.000 0.736 320 K HN 0.506 nan 8.250 nan 0.000 0.453 321 Q N 0.952 120.668 119.800 -0.139 0.000 2.046 321 Q HA -0.144 4.194 4.340 -0.002 0.000 0.200 321 Q C 1.968 177.983 176.000 0.025 0.000 0.975 321 Q CA 1.371 57.086 55.803 -0.147 0.000 0.836 321 Q CB 0.119 28.505 28.738 -0.586 0.000 0.896 321 Q HN 0.071 nan 8.270 nan 0.000 0.428 322 V N 1.200 121.100 119.914 -0.024 0.000 2.287 322 V HA -0.307 3.812 4.120 -0.002 0.000 0.248 322 V C 2.537 178.683 176.094 0.087 0.000 1.053 322 V CA 2.312 64.629 62.300 0.028 0.000 1.027 322 V CB -0.803 31.034 31.823 0.023 0.000 0.646 322 V HN 0.404 nan 8.190 nan 0.000 0.447 323 R N -1.045 119.533 120.500 0.129 0.000 2.091 323 R HA -0.248 4.091 4.340 -0.002 0.000 0.238 323 R C 2.375 178.803 176.300 0.214 0.000 1.136 323 R CA 2.248 58.461 56.100 0.188 0.000 0.959 323 R CB -0.532 29.907 30.300 0.232 0.000 0.856 323 R HN 0.636 nan 8.270 nan 0.000 0.437 324 Y N 0.892 121.247 120.300 0.092 0.000 2.114 324 Y HA -0.310 4.239 4.550 -0.002 0.000 0.282 324 Y C 1.996 177.814 175.900 -0.136 0.000 1.165 324 Y CA 1.957 59.910 58.100 -0.245 0.000 1.148 324 Y CB -0.340 37.914 38.460 -0.343 0.000 0.972 324 Y HN 0.193 nan 8.280 nan 0.000 0.504 325 L N 0.489 121.712 121.223 0.000 0.000 2.017 325 L HA -0.009 4.330 4.340 -0.002 0.000 0.208 325 L C 2.447 179.249 176.870 -0.113 0.000 1.073 325 L CA 2.355 57.151 54.840 -0.074 0.000 0.745 325 L CB -1.431 40.640 42.059 0.019 0.000 0.894 325 L HN 0.314 nan 8.230 nan 0.000 0.432 326 G N -1.033 107.741 108.800 -0.044 0.000 2.446 326 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.217 326 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.217 326 G C 1.283 176.149 174.900 -0.057 0.000 1.168 326 G CA 0.877 45.961 45.100 -0.028 0.000 0.771 326 G HN 0.440 nan 8.290 nan 0.000 0.551 327 D N 0.281 120.648 120.400 -0.055 0.000 2.123 327 D HA -0.094 4.545 4.640 -0.002 0.000 0.196 327 D C 2.253 178.473 176.300 -0.133 0.000 0.992 327 D CA 1.176 55.147 54.000 -0.049 0.000 0.833 327 D CB -0.186 40.642 40.800 0.048 0.000 0.954 327 D HN 0.404 nan 8.370 nan 0.000 0.455 328 K N 0.348 120.586 120.400 -0.271 0.000 2.057 328 K HA -0.070 4.248 4.320 -0.002 0.000 0.207 328 K C 2.279 178.776 176.600 -0.172 0.000 1.049 328 K CA 0.656 56.769 56.287 -0.289 0.000 0.931 328 K CB -0.125 32.086 32.500 -0.482 0.000 0.714 328 K HN 0.061 nan 8.250 nan 0.000 0.440 329 L N 0.920 122.054 121.223 -0.147 0.000 1.994 329 L HA -0.190 4.148 4.340 -0.002 0.000 0.208 329 L C 2.710 179.498 176.870 -0.136 0.000 1.071 329 L CA 1.578 56.347 54.840 -0.119 0.000 0.745 329 L CB -0.467 41.541 42.059 -0.085 0.000 0.892 329 L HN 0.226 nan 8.230 nan 0.000 0.431 330 K N 0.223 120.559 120.400 -0.107 0.000 2.063 330 K HA -0.214 4.105 4.320 -0.002 0.000 0.208 330 K C 2.128 178.673 176.600 -0.091 0.000 1.048 330 K CA 1.410 57.640 56.287 -0.096 0.000 0.928 330 K CB -0.128 32.338 32.500 -0.058 0.000 0.713 330 K HN 0.290 nan 8.250 nan 0.000 0.442 331 A N 0.851 123.623 122.820 -0.080 0.000 1.940 331 A HA -0.112 4.207 4.320 -0.002 0.000 0.219 331 A C 2.143 179.689 177.584 -0.064 0.000 1.176 331 A CA 1.877 53.877 52.037 -0.062 0.000 0.631 331 A CB -0.626 18.340 19.000 -0.057 0.000 0.814 331 A HN 0.460 nan 8.150 nan 0.000 0.446 332 A N -1.976 120.792 122.820 -0.087 0.000 2.238 332 A HA 0.407 4.725 4.320 -0.002 0.000 0.208 332 A C 1.807 179.316 177.584 -0.126 0.000 1.177 332 A CA 1.192 53.182 52.037 -0.077 0.000 0.804 332 A CB -0.972 17.988 19.000 -0.067 0.000 0.823 332 A HN 1.901 nan 8.150 nan 0.000 0.482 333 G N -1.612 107.086 108.800 -0.171 0.000 2.176 333 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.253 333 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.253 333 G C 0.241 174.806 174.900 -0.558 0.000 0.979 333 G CA 0.095 45.063 45.100 -0.220 0.000 0.641 333 G HN 0.786 nan 8.290 nan 0.000 0.530 334 V N 3.373 122.882 119.914 -0.675 0.000 2.540 334 V HA 0.311 4.429 4.120 -0.002 0.000 0.297 334 V C -1.020 174.859 176.094 -0.359 0.000 1.024 334 V CA -0.480 61.345 62.300 -0.792 0.000 1.105 334 V CB 0.878 32.442 31.823 -0.431 0.000 0.938 334 V HN 0.311 nan 8.190 nan 0.000 0.482 335 P HA 0.339 nan 4.420 nan 0.000 0.276 335 P C -0.618 176.692 177.300 0.017 0.000 1.253 335 P CA 0.097 63.160 63.100 -0.061 0.000 0.766 335 P CB 0.648 32.359 31.700 0.018 0.000 0.845 336 I N 0.376 120.950 120.570 0.007 0.000 3.002 336 I HA 0.544 4.713 4.170 -0.002 0.000 0.310 336 I C -0.377 175.761 176.117 0.035 0.000 1.087 336 I CA -1.664 59.660 61.300 0.040 0.000 1.017 336 I CB 1.986 40.002 38.000 0.026 0.000 1.226 336 I HN -0.093 nan 8.210 nan 0.000 0.443 337 V N 2.489 122.437 119.914 0.057 0.000 2.637 337 V HA 0.191 4.309 4.120 -0.002 0.000 0.296 337 V C 0.198 176.286 176.094 -0.010 0.000 1.046 337 V CA 0.184 62.485 62.300 0.000 0.000 1.066 337 V CB 0.580 32.366 31.823 -0.062 0.000 0.968 337 V HN 0.767 nan 8.190 nan 0.000 0.483 338 E N 5.894 126.073 120.200 -0.036 0.000 2.312 338 E HA 0.466 4.814 4.350 -0.002 0.000 0.267 338 E C -2.584 173.977 176.600 -0.065 0.000 0.894 338 E CA -1.942 54.436 56.400 -0.036 0.000 0.773 338 E CB 2.440 32.125 29.700 -0.026 0.000 1.241 338 E HN 0.448 nan 8.360 nan 0.000 0.432 339 P HA -0.003 nan 4.420 nan 0.000 0.274 339 P C -0.124 177.164 177.300 -0.019 0.000 1.256 339 P CA -0.408 62.669 63.100 -0.039 0.000 0.795 339 P CB 0.416 32.084 31.700 -0.054 0.000 1.038 340 V N -1.610 118.326 119.914 0.035 0.000 2.673 340 V HA 0.446 4.565 4.120 -0.002 0.000 0.303 340 V C 0.939 177.102 176.094 0.116 0.000 1.046 340 V CA 0.120 62.466 62.300 0.077 0.000 1.126 340 V CB -0.707 31.174 31.823 0.097 0.000 0.934 340 V HN 0.739 nan 8.190 nan 0.000 0.487 341 G N 2.862 111.735 108.800 0.122 0.000 2.510 341 G HA2 0.500 4.458 3.960 -0.002 0.000 0.280 341 G HA3 0.500 4.458 3.960 -0.002 0.000 0.280 341 G C 0.908 176.029 174.900 0.369 0.000 1.386 341 G CA -0.433 44.767 45.100 0.167 0.000 1.047 341 G HN 1.199 nan 8.290 nan 0.000 0.527 342 G N -1.384 107.706 108.800 0.483 0.000 2.511 342 G HA2 0.012 3.970 3.960 -0.002 0.000 0.217 342 G HA3 0.012 3.970 3.960 -0.002 0.000 0.217 342 G C 1.152 176.240 174.900 0.313 0.000 1.133 342 G CA 1.531 46.924 45.100 0.488 0.000 0.792 342 G HN 0.780 nan 8.290 nan 0.000 0.539 343 H N -1.790 117.374 119.070 0.157 0.000 3.440 343 H HA 0.596 5.151 4.556 -0.002 0.000 0.259 343 H C 0.385 175.757 175.328 0.073 0.000 1.120 343 H CA 0.572 56.682 56.048 0.103 0.000 1.191 343 H CB 0.251 30.075 29.762 0.103 0.000 1.537 343 H HN 0.314 nan 8.280 nan 0.000 0.547 344 A N 0.803 123.395 122.820 -0.379 0.000 2.610 344 A HA 0.574 4.893 4.320 -0.002 0.000 0.291 344 A C -1.646 175.847 177.584 -0.152 0.000 1.086 344 A CA -0.406 51.393 52.037 -0.396 0.000 0.677 344 A CB 1.864 20.400 19.000 -0.773 0.000 1.278 344 A HN 0.039 nan 8.150 nan 0.000 0.414 345 V N 0.775 120.588 119.914 -0.167 0.000 2.495 345 V HA 0.573 4.692 4.120 -0.002 0.000 0.298 345 V C -1.347 174.689 176.094 -0.096 0.000 1.031 345 V CA -0.253 62.033 62.300 -0.023 0.000 0.871 345 V CB 1.233 33.035 31.823 -0.036 0.000 0.988 345 V HN 0.648 nan 8.190 nan 0.000 0.432 346 F N 4.669 124.576 119.950 -0.071 0.000 2.388 346 F HA 0.535 5.061 4.527 -0.002 0.000 0.358 346 F C 0.266 176.048 175.800 -0.029 0.000 1.122 346 F CA -0.661 57.307 58.000 -0.053 0.000 1.056 346 F CB 1.165 40.137 39.000 -0.047 0.000 1.155 346 F HN 0.206 nan 8.300 nan 0.000 0.461 347 L N 3.332 124.607 121.223 0.086 0.000 2.367 347 L HA 0.159 4.497 4.340 -0.002 0.000 0.275 347 L C 0.326 177.266 176.870 0.118 0.000 1.129 347 L CA -0.347 54.548 54.840 0.091 0.000 0.839 347 L CB 0.381 42.457 42.059 0.029 0.000 1.133 347 L HN 0.473 nan 8.230 nan 0.000 0.453 348 D N 2.648 123.129 120.400 0.135 0.000 2.435 348 D HA 0.193 4.832 4.640 -0.002 0.000 0.230 348 D C 0.777 177.174 176.300 0.162 0.000 1.215 348 D CA -0.073 54.002 54.000 0.125 0.000 0.947 348 D CB 1.519 42.379 40.800 0.101 0.000 1.048 348 D HN 0.595 nan 8.370 nan 0.000 0.512 349 A N 4.766 127.650 122.820 0.107 0.000 2.066 349 A HA -0.118 4.201 4.320 -0.002 0.000 0.218 349 A C 2.137 179.785 177.584 0.108 0.000 1.157 349 A CA 0.828 52.919 52.037 0.090 0.000 0.670 349 A CB -0.257 18.737 19.000 -0.011 0.000 0.804 349 A HN 0.598 nan 8.150 nan 0.000 0.453 350 R N -0.416 120.135 120.500 0.085 0.000 2.083 350 R HA -0.210 4.129 4.340 -0.002 0.000 0.237 350 R C 2.325 178.683 176.300 0.097 0.000 1.137 350 R CA 2.092 58.232 56.100 0.067 0.000 0.951 350 R CB -0.194 30.138 30.300 0.053 0.000 0.851 350 R HN 0.425 nan 8.270 nan 0.000 0.434 351 R N -0.692 119.886 120.500 0.130 0.000 2.100 351 R HA -0.050 4.289 4.340 -0.002 0.000 0.220 351 R C 1.981 178.412 176.300 0.217 0.000 1.091 351 R CA 1.152 57.336 56.100 0.139 0.000 0.986 351 R CB -0.619 29.747 30.300 0.111 0.000 0.888 351 R HN 0.227 nan 8.270 nan 0.000 0.444 352 F N 0.073 120.095 119.950 0.120 0.000 2.095 352 F HA -0.106 4.421 4.527 -0.001 0.000 0.298 352 F C 0.658 176.548 175.800 0.149 0.000 1.104 352 F CA 1.071 59.183 58.000 0.185 0.000 1.232 352 F CB 0.026 39.109 39.000 0.139 0.000 0.987 352 F HN 0.023 nan 8.300 nan 0.000 0.475 353 C N 1.120 120.644 119.300 0.375 0.000 2.683 353 C HA 0.229 4.688 4.460 -0.002 0.000 0.371 353 C C 1.593 176.597 174.990 0.024 0.000 1.330 353 C CA -0.838 58.303 59.018 0.204 0.000 1.664 353 C CB -1.413 26.331 27.740 0.006 0.000 2.051 353 C HN 0.430 nan 8.230 nan 0.000 0.544 354 E N 1.170 121.462 120.200 0.153 0.000 2.209 354 E HA -0.221 4.128 4.350 -0.002 0.000 0.196 354 E C 1.886 178.521 176.600 0.058 0.000 0.993 354 E CA 1.232 57.686 56.400 0.089 0.000 0.819 354 E CB -0.017 29.744 29.700 0.103 0.000 0.745 354 E HN 0.851 nan 8.360 nan 0.000 0.477 355 H N -0.421 118.650 119.070 0.002 0.000 2.547 355 H HA 0.092 4.647 4.556 -0.002 0.000 0.272 355 H C 0.594 175.911 175.328 -0.018 0.000 0.989 355 H CA 0.316 56.356 56.048 -0.013 0.000 1.214 355 H CB -0.262 29.486 29.762 -0.023 0.000 1.389 355 H HN 0.071 nan 8.280 nan 0.000 0.577 356 L N 2.437 123.384 121.223 -0.460 0.000 2.325 356 L HA 0.261 4.600 4.340 -0.002 0.000 0.278 356 L C 0.587 177.348 176.870 -0.182 0.000 1.023 356 L CA -0.825 53.803 54.840 -0.352 0.000 0.811 356 L CB 2.009 43.797 42.059 -0.453 0.000 1.249 356 L HN 0.151 nan 8.230 nan 0.000 0.431 357 T N -1.819 112.650 114.554 -0.143 0.000 2.849 357 T HA 0.090 4.439 4.350 -0.002 0.000 0.284 357 T C 0.684 175.316 174.700 -0.112 0.000 1.004 357 T CA -0.448 61.593 62.100 -0.098 0.000 1.021 357 T CB 1.529 70.350 68.868 -0.079 0.000 1.013 357 T HN 0.676 nan 8.240 nan 0.000 0.527 358 Q N -0.046 119.717 119.800 -0.062 0.000 2.170 358 Q HA -0.152 4.186 4.340 -0.002 0.000 0.203 358 Q C 1.268 177.217 176.000 -0.085 0.000 0.976 358 Q CA 1.816 57.595 55.803 -0.039 0.000 0.858 358 Q CB -0.271 28.472 28.738 0.009 0.000 0.907 358 Q HN 0.832 nan 8.270 nan 0.000 0.433 359 D N 0.102 120.424 120.400 -0.129 0.000 2.351 359 D HA -0.124 4.515 4.640 -0.002 0.000 0.216 359 D C 0.570 176.417 176.300 -0.755 0.000 0.968 359 D CA 0.852 54.708 54.000 -0.242 0.000 0.899 359 D CB 0.169 40.929 40.800 -0.068 0.000 0.907 359 D HN 0.341 nan 8.370 nan 0.000 0.514 360 E N -0.271 119.571 120.200 -0.596 0.000 2.463 360 E HA 0.064 4.413 4.350 -0.002 0.000 0.193 360 E C -0.434 175.824 176.600 -0.570 0.000 1.041 360 E CA -0.236 55.760 56.400 -0.673 0.000 0.879 360 E CB 0.161 29.662 29.700 -0.331 0.000 0.997 360 E HN 0.149 nan 8.360 nan 0.000 0.478 361 F N -0.825 119.020 119.950 -0.175 0.000 2.807 361 F HA -0.158 4.368 4.527 -0.002 0.000 0.297 361 F C -1.870 173.802 175.800 -0.214 0.000 1.024 361 F CA -0.027 57.831 58.000 -0.236 0.000 1.008 361 F CB -1.724 37.042 39.000 -0.390 0.000 1.142 361 F HN 0.165 nan 8.300 nan 0.000 0.829 362 P HA -0.201 nan 4.420 nan 0.000 0.215 362 P C 1.689 178.946 177.300 -0.071 0.000 1.153 362 P CA 2.560 65.616 63.100 -0.073 0.000 0.853 362 P CB 0.098 31.757 31.700 -0.068 0.000 0.788 363 A N -0.299 122.491 122.820 -0.050 0.000 1.873 363 A HA -0.246 4.073 4.320 -0.002 0.000 0.215 363 A C 2.491 180.017 177.584 -0.097 0.000 1.186 363 A CA 2.031 54.027 52.037 -0.068 0.000 0.616 363 A CB -1.536 17.446 19.000 -0.031 0.000 0.823 363 A HN 0.128 nan 8.150 nan 0.000 0.442 364 Q N -0.161 119.565 119.800 -0.124 0.000 2.061 364 Q HA -0.148 4.191 4.340 -0.002 0.000 0.204 364 Q C 2.326 178.220 176.000 -0.178 0.000 0.984 364 Q CA 2.208 57.885 55.803 -0.210 0.000 0.846 364 Q CB -0.443 28.012 28.738 -0.472 0.000 0.902 364 Q HN 0.575 nan 8.270 nan 0.000 0.421 365 S N -0.985 114.628 115.700 -0.145 0.000 2.368 365 S HA -0.098 4.370 4.470 -0.002 0.000 0.224 365 S C 1.696 176.270 174.600 -0.044 0.000 1.029 365 S CA 1.032 59.191 58.200 -0.069 0.000 0.988 365 S CB -0.409 62.775 63.200 -0.027 0.000 0.838 365 S HN 0.450 nan 8.310 nan 0.000 0.462 366 L N 2.085 123.242 121.223 -0.109 0.000 2.046 366 L HA 0.081 4.420 4.340 -0.002 0.000 0.208 366 L C 2.445 179.235 176.870 -0.134 0.000 1.077 366 L CA 2.201 56.928 54.840 -0.189 0.000 0.747 366 L CB -1.301 40.549 42.059 -0.348 0.000 0.896 366 L HN 0.307 nan 8.230 nan 0.000 0.432 367 A N -0.509 122.251 122.820 -0.100 0.000 1.940 367 A HA -0.131 4.188 4.320 -0.002 0.000 0.219 367 A C 2.451 180.050 177.584 0.026 0.000 1.176 367 A CA 1.933 53.937 52.037 -0.054 0.000 0.631 367 A CB -1.146 17.820 19.000 -0.057 0.000 0.814 367 A HN 0.607 nan 8.150 nan 0.000 0.446 368 A N -0.637 122.214 122.820 0.053 0.000 1.873 368 A HA -0.047 4.271 4.320 -0.002 0.000 0.215 368 A C 2.442 180.150 177.584 0.206 0.000 1.186 368 A CA 1.972 54.111 52.037 0.169 0.000 0.616 368 A CB -0.942 18.192 19.000 0.223 0.000 0.823 368 A HN 0.450 nan 8.150 nan 0.000 0.442 369 S N 0.004 115.783 115.700 0.131 0.000 2.365 369 S HA -0.183 4.286 4.470 -0.002 0.000 0.225 369 S C 1.805 176.448 174.600 0.072 0.000 1.039 369 S CA 1.692 59.952 58.200 0.100 0.000 1.033 369 S CB -0.566 62.646 63.200 0.020 0.000 0.887 369 S HN 0.534 nan 8.310 nan 0.000 0.447 370 I N 0.007 120.598 120.570 0.035 0.000 2.208 370 I HA -0.229 3.940 4.170 -0.002 0.000 0.245 370 I C 2.294 178.448 176.117 0.063 0.000 1.097 370 I CA 1.578 62.893 61.300 0.025 0.000 1.363 370 I CB -0.398 37.591 38.000 -0.018 0.000 1.051 370 I HN 0.312 nan 8.210 nan 0.000 0.413 371 Y N 1.253 121.561 120.300 0.013 0.000 2.145 371 Y HA -0.215 4.334 4.550 -0.002 0.000 0.286 371 Y C 2.428 178.361 175.900 0.056 0.000 1.145 371 Y CA 1.573 59.689 58.100 0.027 0.000 1.148 371 Y CB -0.493 37.980 38.460 0.022 0.000 0.981 371 Y HN -0.139 nan 8.280 nan 0.000 0.507 372 V N 0.812 120.727 119.914 0.001 0.000 2.332 372 V HA -0.269 3.850 4.120 -0.002 0.000 0.248 372 V C 2.176 178.214 176.094 -0.094 0.000 1.055 372 V CA 2.315 64.579 62.300 -0.060 0.000 1.038 372 V CB -0.534 31.367 31.823 0.130 0.000 0.651 372 V HN 0.401 nan 8.190 nan 0.000 0.450 373 E N 0.015 120.199 120.200 -0.028 0.000 2.371 373 E HA -0.058 4.291 4.350 -0.002 0.000 0.194 373 E C 2.070 178.657 176.600 -0.021 0.000 1.012 373 E CA 1.467 57.867 56.400 -0.000 0.000 0.860 373 E CB -0.009 29.720 29.700 0.049 0.000 0.811 373 E HN 0.843 nan 8.360 nan 0.000 0.502 374 T N -5.448 109.069 114.554 -0.061 0.000 3.028 374 T HA 0.335 4.684 4.350 -0.002 0.000 0.262 374 T C 1.439 176.141 174.700 0.004 0.000 0.916 374 T CA 0.539 62.636 62.100 -0.005 0.000 0.873 374 T CB 0.746 69.628 68.868 0.024 0.000 1.232 374 T HN 0.139 nan 8.240 nan 0.000 0.529 375 G N 1.224 109.912 108.800 -0.188 0.000 2.143 375 G HA2 -0.202 3.756 3.960 -0.002 0.000 0.249 375 G HA3 -0.202 3.756 3.960 -0.002 0.000 0.249 375 G C -0.025 174.934 174.900 0.098 0.000 0.981 375 G CA 0.053 45.075 45.100 -0.129 0.000 0.665 375 G HN 0.825 nan 8.290 nan 0.000 0.528 376 V N 0.927 120.879 119.914 0.062 0.000 2.407 376 V HA 0.563 4.682 4.120 -0.002 0.000 0.278 376 V C 0.816 176.998 176.094 0.147 0.000 1.037 376 V CA -0.613 61.708 62.300 0.036 0.000 0.900 376 V CB 1.546 33.333 31.823 -0.060 0.000 0.983 376 V HN 0.493 nan 8.190 nan 0.000 0.459 377 R N 3.766 124.315 120.500 0.082 0.000 2.312 377 R HA 0.606 4.945 4.340 -0.002 0.000 0.311 377 R C -0.036 176.218 176.300 -0.077 0.000 1.004 377 R CA -0.087 56.020 56.100 0.013 0.000 0.902 377 R CB 1.113 31.378 30.300 -0.057 0.000 1.073 377 R HN 0.892 nan 8.270 nan 0.000 0.457 378 S N 3.851 119.498 115.700 -0.089 0.000 2.671 378 S HA 0.463 4.932 4.470 -0.002 0.000 0.299 378 S C -0.485 174.027 174.600 -0.147 0.000 1.116 378 S CA -1.084 57.036 58.200 -0.134 0.000 0.912 378 S CB 1.594 64.717 63.200 -0.129 0.000 1.130 378 S HN 0.688 nan 8.310 nan 0.000 0.501 379 M N 2.021 121.523 119.600 -0.162 0.000 2.180 379 M HA 0.361 4.840 4.480 -0.002 0.000 0.350 379 M C -0.250 176.011 176.300 -0.065 0.000 1.125 379 M CA -0.360 54.864 55.300 -0.127 0.000 1.031 379 M CB 1.197 33.722 32.600 -0.125 0.000 1.623 379 M HN 0.843 nan 8.290 nan 0.000 0.451 380 E N 4.647 124.849 120.200 0.004 0.000 2.351 380 E HA 0.036 4.384 4.350 -0.002 0.000 0.266 380 E C -0.971 175.645 176.600 0.026 0.000 1.031 380 E CA 0.442 56.851 56.400 0.014 0.000 0.911 380 E CB 0.514 30.238 29.700 0.039 0.000 0.986 380 E HN 0.554 nan 8.360 nan 0.000 0.446 381 R N 3.242 123.755 120.500 0.022 0.000 2.629 381 R HA 0.361 4.700 4.340 -0.002 0.000 0.277 381 R C 0.027 176.357 176.300 0.051 0.000 1.637 381 R CA -0.272 55.853 56.100 0.042 0.000 1.663 381 R CB 1.161 31.529 30.300 0.113 0.000 1.228 381 R HN 0.642 nan 8.270 nan 0.000 0.632 382 G N -0.136 108.683 108.800 0.031 0.000 3.003 382 G HA2 0.189 4.148 3.960 -0.002 0.000 0.243 382 G HA3 0.189 4.148 3.960 -0.002 0.000 0.243 382 G C 0.547 175.472 174.900 0.042 0.000 1.176 382 G CA -0.588 44.535 45.100 0.037 0.000 0.812 382 G HN 0.236 nan 8.290 nan 0.000 0.584 383 I N 0.353 120.948 120.570 0.042 0.000 2.335 383 I HA -0.131 4.038 4.170 -0.002 0.000 0.251 383 I C 2.179 178.320 176.117 0.041 0.000 1.129 383 I CA 1.053 62.382 61.300 0.048 0.000 1.402 383 I CB 0.007 38.026 38.000 0.031 0.000 1.069 383 I HN 0.253 nan 8.210 nan 0.000 0.424 384 I N 0.246 120.807 120.570 -0.015 0.000 2.163 384 I HA -0.224 3.945 4.170 -0.002 0.000 0.240 384 I C 2.637 178.861 176.117 0.178 0.000 1.081 384 I CA 1.374 62.694 61.300 0.034 0.000 1.353 384 I CB -1.567 36.413 38.000 -0.033 0.000 1.054 384 I HN 0.177 nan 8.210 nan 0.000 0.407 385 S N 1.146 116.920 115.700 0.125 0.000 2.419 385 S HA -0.115 4.354 4.470 -0.002 0.000 0.235 385 S C 2.167 176.812 174.600 0.076 0.000 1.019 385 S CA 1.158 59.387 58.200 0.048 0.000 0.982 385 S CB -0.307 62.792 63.200 -0.168 0.000 0.789 385 S HN 0.548 nan 8.310 nan 0.000 0.490 386 A N 0.968 123.853 122.820 0.109 0.000 1.972 386 A HA 0.406 4.725 4.320 -0.002 0.000 0.219 386 A C 1.405 179.144 177.584 0.259 0.000 1.169 386 A CA 1.163 53.288 52.037 0.146 0.000 0.635 386 A CB -1.093 18.009 19.000 0.170 0.000 0.810 386 A HN 0.969 nan 8.150 nan 0.000 0.446 387 G N -1.700 107.264 108.800 0.273 0.000 2.760 387 G HA2 -0.119 3.840 3.960 -0.002 0.000 0.246 387 G HA3 -0.119 3.840 3.960 -0.002 0.000 0.246 387 G C -0.257 174.786 174.900 0.237 0.000 1.359 387 G CA -0.076 45.188 45.100 0.274 0.000 0.861 387 G HN 0.771 nan 8.290 nan 0.000 0.541 388 R N 0.138 120.685 120.500 0.077 0.000 2.514 388 R HA 0.409 4.748 4.340 -0.002 0.000 0.301 388 R C 0.263 176.401 176.300 -0.271 0.000 0.962 388 R CA -0.852 55.176 56.100 -0.121 0.000 0.882 388 R CB 0.761 30.990 30.300 -0.119 0.000 1.143 388 R HN 0.652 nan 8.270 nan 0.000 0.452 389 N N 2.712 121.063 118.700 -0.581 0.000 2.434 389 N HA -0.058 4.681 4.740 -0.002 0.000 0.268 389 N C -0.134 175.289 175.510 -0.145 0.000 1.256 389 N CA 0.689 53.506 53.050 -0.389 0.000 0.914 389 N CB 0.558 38.836 38.487 -0.348 0.000 1.088 389 N HN 0.668 nan 8.380 nan 0.000 0.478 390 N N 2.255 120.925 118.700 -0.050 0.000 2.270 390 N HA -0.101 4.637 4.740 -0.002 0.000 0.181 390 N C 1.514 177.002 175.510 -0.037 0.000 1.016 390 N CA 0.670 53.695 53.050 -0.041 0.000 0.870 390 N CB 0.304 38.784 38.487 -0.013 0.000 0.979 390 N HN 0.284 nan 8.380 nan 0.000 0.431 391 V N 0.558 120.460 119.914 -0.020 0.000 2.261 391 V HA -0.213 3.905 4.120 -0.002 0.000 0.246 391 V C 2.487 178.564 176.094 -0.029 0.000 1.047 391 V CA 2.278 64.569 62.300 -0.015 0.000 1.015 391 V CB -0.942 30.883 31.823 0.003 0.000 0.642 391 V HN 0.577 nan 8.190 nan 0.000 0.446 392 T N -3.556 110.973 114.554 -0.042 0.000 3.023 392 T HA 0.343 4.692 4.350 -0.002 0.000 0.249 392 T C 1.635 176.293 174.700 -0.069 0.000 1.050 392 T CA 1.076 63.149 62.100 -0.046 0.000 1.088 392 T CB 0.776 69.622 68.868 -0.036 0.000 0.946 392 T HN 1.042 nan 8.240 nan 0.000 0.480 393 G N 1.564 110.304 108.800 -0.099 0.000 2.179 393 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.260 393 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.260 393 G C -0.156 174.643 174.900 -0.168 0.000 0.977 393 G CA 0.102 45.125 45.100 -0.128 0.000 0.641 393 G HN 0.634 nan 8.290 nan 0.000 0.533 394 E N 1.144 121.254 120.200 -0.151 0.000 2.343 394 E HA 0.271 4.620 4.350 -0.002 0.000 0.269 394 E C 0.315 176.810 176.600 -0.176 0.000 1.047 394 E CA -0.736 55.578 56.400 -0.143 0.000 0.874 394 E CB 0.513 30.178 29.700 -0.058 0.000 1.033 394 E HN 0.467 nan 8.360 nan 0.000 0.409 395 H N 1.345 120.403 119.070 -0.019 0.000 3.038 395 H HA -0.032 4.523 4.556 -0.002 0.000 0.338 395 H C -0.061 175.237 175.328 -0.050 0.000 1.041 395 H CA 0.824 56.876 56.048 0.007 0.000 1.394 395 H CB 0.124 29.969 29.762 0.140 0.000 1.357 395 H HN 0.357 nan 8.280 nan 0.000 0.600 396 H N 2.302 121.503 119.070 0.219 0.000 2.767 396 H HA 0.179 4.733 4.556 -0.002 0.000 0.316 396 H C 0.503 175.921 175.328 0.150 0.000 1.059 396 H CA -0.091 56.046 56.048 0.148 0.000 1.461 396 H CB 0.633 30.462 29.762 0.111 0.000 1.475 396 H HN 0.309 nan 8.280 nan 0.000 0.531 397 R N 4.903 125.551 120.500 0.246 0.000 2.278 397 R HA 0.214 4.552 4.340 -0.002 0.000 0.322 397 R C -2.350 174.028 176.300 0.129 0.000 1.058 397 R CA -1.864 54.335 56.100 0.164 0.000 0.991 397 R CB 0.715 31.099 30.300 0.139 0.000 1.140 397 R HN 0.531 nan 8.270 nan 0.000 0.518 398 P HA 0.080 nan 4.420 nan 0.000 0.278 398 P C -0.090 177.253 177.300 0.072 0.000 1.238 398 P CA -0.467 62.686 63.100 0.088 0.000 0.794 398 P CB 1.437 33.184 31.700 0.077 0.000 0.955 399 K N 1.637 122.078 120.400 0.067 0.000 2.103 399 K HA -0.045 4.274 4.320 -0.002 0.000 0.207 399 K C 0.529 177.159 176.600 0.050 0.000 1.048 399 K CA 0.887 57.208 56.287 0.057 0.000 0.930 399 K CB -0.180 32.356 32.500 0.060 0.000 0.716 399 K HN 0.449 nan 8.250 nan 0.000 0.444 400 L N 2.178 123.430 121.223 0.047 0.000 2.278 400 L HA 0.134 4.473 4.340 -0.002 0.000 0.287 400 L C -0.548 176.353 176.870 0.052 0.000 1.072 400 L CA -0.448 54.416 54.840 0.040 0.000 0.819 400 L CB 1.157 43.226 42.059 0.017 0.000 1.176 400 L HN 0.072 nan 8.230 nan 0.000 0.435 401 E N 3.368 123.600 120.200 0.054 0.000 2.256 401 E HA 0.291 4.639 4.350 -0.002 0.000 0.243 401 E C -0.671 175.965 176.600 0.059 0.000 0.925 401 E CA -0.485 55.946 56.400 0.051 0.000 0.748 401 E CB 0.873 30.599 29.700 0.043 0.000 1.206 401 E HN 0.549 nan 8.360 nan 0.000 0.428 402 T N -0.328 114.269 114.554 0.072 0.000 2.906 402 T HA 0.676 5.025 4.350 -0.002 0.000 0.295 402 T C -0.691 174.036 174.700 0.044 0.000 1.075 402 T CA -0.862 61.297 62.100 0.098 0.000 1.005 402 T CB 1.420 70.426 68.868 0.230 0.000 1.136 402 T HN 0.036 nan 8.240 nan 0.000 0.498 403 V N 2.050 121.964 119.914 -0.001 0.000 2.417 403 V HA 0.566 4.684 4.120 -0.002 0.000 0.291 403 V C 0.260 176.249 176.094 -0.176 0.000 1.024 403 V CA -0.930 61.319 62.300 -0.084 0.000 0.861 403 V CB 1.411 33.162 31.823 -0.121 0.000 0.985 403 V HN 0.935 nan 8.190 nan 0.000 0.436 404 R N 4.946 125.275 120.500 -0.286 0.000 2.229 404 R HA 0.552 4.891 4.340 -0.002 0.000 0.328 404 R C -1.103 174.945 176.300 -0.420 0.000 1.009 404 R CA -0.604 55.132 56.100 -0.607 0.000 0.864 404 R CB 0.731 30.594 30.300 -0.727 0.000 1.085 404 R HN 0.697 nan 8.270 nan 0.000 0.453 405 L N 5.307 126.282 121.223 -0.414 0.000 2.315 405 L HA 0.293 4.632 4.340 -0.002 0.000 0.278 405 L C -0.347 176.348 176.870 -0.292 0.000 1.088 405 L CA -0.494 54.178 54.840 -0.280 0.000 0.899 405 L CB 1.218 43.156 42.059 -0.202 0.000 1.277 405 L HN 0.621 nan 8.230 nan 0.000 0.431 406 T N 2.571 116.976 114.554 -0.248 0.000 2.767 406 T HA 0.475 4.824 4.350 -0.002 0.000 0.288 406 T C 0.162 174.817 174.700 -0.076 0.000 0.963 406 T CA -0.499 61.493 62.100 -0.179 0.000 1.019 406 T CB 1.621 70.429 68.868 -0.100 0.000 0.923 406 T HN 0.121 nan 8.240 nan 0.000 0.468 407 I N 4.950 125.504 120.570 -0.027 0.000 2.297 407 I HA 0.316 4.485 4.170 -0.002 0.000 0.291 407 I C -2.334 173.855 176.117 0.120 0.000 1.033 407 I CA -3.577 57.748 61.300 0.041 0.000 1.253 407 I CB 0.282 38.296 38.000 0.024 0.000 1.396 407 I HN 0.282 nan 8.210 nan 0.000 0.476 408 P HA 0.167 nan 4.420 nan 0.000 0.269 408 P C -0.379 177.006 177.300 0.141 0.000 1.215 408 P CA -0.273 62.916 63.100 0.148 0.000 0.780 408 P CB 0.500 32.286 31.700 0.145 0.000 0.898 409 R N 2.711 123.282 120.500 0.118 0.000 2.347 409 R HA 0.277 4.616 4.340 -0.002 0.000 0.304 409 R C 0.681 177.028 176.300 0.079 0.000 1.072 409 R CA -0.297 55.894 56.100 0.151 0.000 0.980 409 R CB 0.062 30.490 30.300 0.214 0.000 0.986 409 R HN 0.433 nan 8.270 nan 0.000 0.448 410 R N 0.446 121.024 120.500 0.130 0.000 3.951 410 R HA -0.199 4.140 4.340 -0.002 0.000 0.352 410 R C 0.462 176.717 176.300 -0.074 0.000 1.178 410 R CA 0.564 56.647 56.100 -0.028 0.000 0.949 410 R CB -2.213 27.801 30.300 -0.478 0.000 1.452 410 R HN 0.439 nan 8.270 nan 0.000 0.540 411 V N -1.010 118.850 119.914 -0.090 0.000 2.795 411 V HA 0.056 4.175 4.120 -0.002 0.000 0.243 411 V C 0.743 176.529 176.094 -0.512 0.000 1.069 411 V CA 1.337 63.413 62.300 -0.375 0.000 1.089 411 V CB -0.112 31.347 31.823 -0.607 0.000 0.756 411 V HN 0.165 nan 8.190 nan 0.000 0.471 412 Y N 0.297 120.666 120.300 0.114 0.000 2.587 412 Y HA 0.599 5.147 4.550 -0.002 0.000 0.337 412 Y C 0.693 176.729 175.900 0.228 0.000 1.065 412 Y CA -0.853 57.373 58.100 0.210 0.000 1.126 412 Y CB 1.311 39.810 38.460 0.066 0.000 1.279 412 Y HN 0.053 nan 8.280 nan 0.000 0.489 413 T N -3.528 111.297 114.554 0.452 0.000 2.919 413 T HA 0.291 4.640 4.350 -0.002 0.000 0.282 413 T C 0.279 174.949 174.700 -0.051 0.000 1.020 413 T CA -0.420 61.713 62.100 0.055 0.000 0.994 413 T CB 0.492 69.319 68.868 -0.069 0.000 1.180 413 T HN 0.486 nan 8.240 nan 0.000 0.566 414 Y N 0.177 120.429 120.300 -0.079 0.000 2.293 414 Y HA 0.126 4.675 4.550 -0.002 0.000 0.291 414 Y C 2.977 178.793 175.900 -0.140 0.000 1.137 414 Y CA 1.222 59.175 58.100 -0.246 0.000 1.202 414 Y CB -1.087 37.045 38.460 -0.547 0.000 0.990 414 Y HN 0.815 nan 8.280 nan 0.000 0.537 415 A N -0.313 122.509 122.820 0.004 0.000 1.933 415 A HA -0.237 4.082 4.320 -0.002 0.000 0.218 415 A C 1.747 179.322 177.584 -0.015 0.000 1.175 415 A CA 1.972 53.991 52.037 -0.030 0.000 0.628 415 A CB -1.038 17.902 19.000 -0.100 0.000 0.814 415 A HN 0.624 nan 8.150 nan 0.000 0.444 416 H N -1.319 117.792 119.070 0.068 0.000 2.353 416 H HA -0.093 4.462 4.556 -0.002 0.000 0.300 416 H C 2.173 177.476 175.328 -0.042 0.000 1.090 416 H CA 1.421 57.457 56.048 -0.018 0.000 1.327 416 H CB -0.133 29.618 29.762 -0.018 0.000 1.383 416 H HN 0.294 nan 8.280 nan 0.000 0.508 417 M N 0.679 120.361 119.600 0.137 0.000 2.149 417 M HA -0.180 4.299 4.480 -0.002 0.000 0.261 417 M C 1.369 177.772 176.300 0.172 0.000 1.064 417 M CA 1.272 56.663 55.300 0.152 0.000 1.102 417 M CB -0.548 32.225 32.600 0.287 0.000 1.369 417 M HN 0.307 nan 8.290 nan 0.000 0.408 418 D N 0.110 120.630 120.400 0.201 0.000 2.117 418 D HA -0.085 4.553 4.640 -0.002 0.000 0.198 418 D C 2.302 178.660 176.300 0.096 0.000 0.982 418 D CA 0.971 55.064 54.000 0.155 0.000 0.828 418 D CB -0.278 40.610 40.800 0.147 0.000 0.967 418 D HN 0.135 nan 8.370 nan 0.000 0.464 419 V N 0.980 120.953 119.914 0.099 0.000 2.250 419 V HA -0.274 3.845 4.120 -0.002 0.000 0.250 419 V C 2.706 178.832 176.094 0.053 0.000 1.060 419 V CA 1.398 63.756 62.300 0.097 0.000 1.030 419 V CB -0.650 31.260 31.823 0.146 0.000 0.643 419 V HN 0.056 nan 8.190 nan 0.000 0.445 420 V N 0.100 120.023 119.914 0.014 0.000 2.261 420 V HA -0.273 3.846 4.120 -0.002 0.000 0.246 420 V C 2.688 178.787 176.094 0.008 0.000 1.047 420 V CA 2.204 64.494 62.300 -0.017 0.000 1.015 420 V CB -1.288 30.497 31.823 -0.063 0.000 0.642 420 V HN 0.574 nan 8.190 nan 0.000 0.446 421 A N 0.014 122.842 122.820 0.014 0.000 1.877 421 A HA -0.255 4.063 4.320 -0.002 0.000 0.216 421 A C 1.994 179.593 177.584 0.026 0.000 1.186 421 A CA 2.098 54.136 52.037 0.002 0.000 0.620 421 A CB -0.728 18.249 19.000 -0.038 0.000 0.822 421 A HN 0.552 nan 8.150 nan 0.000 0.443 422 D N -0.366 120.058 120.400 0.040 0.000 2.144 422 D HA -0.074 4.565 4.640 -0.002 0.000 0.199 422 D C 2.049 178.391 176.300 0.070 0.000 0.984 422 D CA 1.455 55.486 54.000 0.051 0.000 0.834 422 D CB -0.709 40.124 40.800 0.056 0.000 0.955 422 D HN 0.447 nan 8.370 nan 0.000 0.465 423 G N 0.661 109.503 108.800 0.069 0.000 2.402 423 G HA2 -0.169 3.789 3.960 -0.002 0.000 0.216 423 G HA3 -0.169 3.789 3.960 -0.002 0.000 0.216 423 G C 1.798 176.762 174.900 0.108 0.000 1.162 423 G CA 0.229 45.377 45.100 0.080 0.000 0.777 423 G HN 0.259 nan 8.290 nan 0.000 0.539 424 I N 0.439 121.071 120.570 0.104 0.000 2.252 424 I HA -0.089 4.080 4.170 -0.002 0.000 0.245 424 I C 2.612 178.882 176.117 0.255 0.000 1.102 424 I CA 0.664 62.069 61.300 0.174 0.000 1.385 424 I CB -0.173 37.907 38.000 0.133 0.000 1.064 424 I HN 0.127 nan 8.210 nan 0.000 0.414 425 I N 0.701 121.364 120.570 0.155 0.000 2.226 425 I HA -0.321 3.848 4.170 -0.002 0.000 0.245 425 I C 2.663 178.893 176.117 0.188 0.000 1.100 425 I CA 1.439 62.826 61.300 0.145 0.000 1.374 425 I CB -0.380 37.661 38.000 0.068 0.000 1.057 425 I HN 0.188 nan 8.210 nan 0.000 0.413 426 K N 1.229 121.728 120.400 0.166 0.000 2.026 426 K HA -0.185 4.133 4.320 -0.002 0.000 0.208 426 K C 2.219 178.980 176.600 0.268 0.000 1.048 426 K CA 1.464 57.865 56.287 0.190 0.000 0.929 426 K CB -0.124 32.468 32.500 0.154 0.000 0.713 426 K HN 0.253 nan 8.250 nan 0.000 0.439 427 L N 0.086 121.445 121.223 0.227 0.000 2.042 427 L HA -0.230 4.108 4.340 -0.002 0.000 0.210 427 L C 2.502 179.452 176.870 0.133 0.000 1.076 427 L CA 1.409 56.321 54.840 0.120 0.000 0.749 427 L CB -0.537 41.637 42.059 0.191 0.000 0.893 427 L HN 0.277 nan 8.230 nan 0.000 0.432 428 Y N 0.903 121.273 120.300 0.117 0.000 2.181 428 Y HA -0.298 4.250 4.550 -0.003 0.000 0.288 428 Y C 2.581 178.384 175.900 -0.162 0.000 1.146 428 Y CA 1.636 59.582 58.100 -0.257 0.000 1.164 428 Y CB -0.257 37.966 38.460 -0.396 0.000 0.982 428 Y HN 0.218 nan 8.280 nan 0.000 0.515 429 Q N -1.062 118.724 119.800 -0.023 0.000 2.439 429 Q HA -0.166 4.173 4.340 -0.002 0.000 0.211 429 Q C 0.057 176.063 176.000 0.009 0.000 0.978 429 Q CA 1.446 57.225 55.803 -0.040 0.000 0.897 429 Q CB -0.280 28.506 28.738 0.079 0.000 0.956 429 Q HN 0.881 nan 8.270 nan 0.000 0.483 430 H N -2.901 116.095 119.070 -0.124 0.000 2.779 430 H HA 0.258 4.812 4.556 -0.002 0.000 0.230 430 H C 0.818 176.076 175.328 -0.117 0.000 1.365 430 H CA -0.547 55.426 56.048 -0.125 0.000 1.086 430 H CB 0.163 29.880 29.762 -0.075 0.000 2.038 430 H HN 0.017 nan 8.280 nan 0.000 0.558 431 K N 0.653 120.879 120.400 -0.291 0.000 2.211 431 K HA -0.206 4.113 4.320 -0.002 0.000 0.204 431 K C 0.492 176.954 176.600 -0.229 0.000 1.047 431 K CA 1.809 57.994 56.287 -0.170 0.000 0.935 431 K CB -0.036 32.339 32.500 -0.209 0.000 0.728 431 K HN 0.389 nan 8.250 nan 0.000 0.452 432 E N 1.793 121.756 120.200 -0.395 0.000 2.209 432 E HA -0.174 4.175 4.350 -0.002 0.000 0.196 432 E C 1.238 177.515 176.600 -0.539 0.000 0.993 432 E CA 1.507 57.489 56.400 -0.697 0.000 0.819 432 E CB -0.221 29.248 29.700 -0.387 0.000 0.745 432 E HN 0.433 nan 8.360 nan 0.000 0.477 433 D N 0.153 120.404 120.400 -0.249 0.000 2.363 433 D HA 0.017 4.656 4.640 -0.002 0.000 0.220 433 D C 0.300 176.545 176.300 -0.090 0.000 0.994 433 D CA 0.275 54.205 54.000 -0.117 0.000 0.890 433 D CB 0.019 40.831 40.800 0.021 0.000 0.906 433 D HN 0.248 nan 8.370 nan 0.000 0.530 434 I N 1.788 122.340 120.570 -0.029 0.000 2.533 434 I HA 0.027 4.196 4.170 -0.002 0.000 0.284 434 I C 0.842 177.008 176.117 0.082 0.000 1.109 434 I CA -0.018 61.300 61.300 0.030 0.000 1.412 434 I CB 0.559 38.623 38.000 0.106 0.000 1.396 434 I HN -0.370 nan 8.210 nan 0.000 0.543 435 R N 4.067 124.485 120.500 -0.136 0.000 2.459 435 R HA 0.422 4.761 4.340 -0.002 0.000 0.281 435 R C 0.401 176.680 176.300 -0.036 0.000 1.050 435 R CA -0.554 55.451 56.100 -0.158 0.000 1.055 435 R CB 1.035 31.041 30.300 -0.490 0.000 1.045 435 R HN 0.778 nan 8.270 nan 0.000 0.495 436 G N 1.854 110.635 108.800 -0.031 0.000 2.594 436 G HA2 0.272 4.231 3.960 -0.002 0.000 0.243 436 G HA3 0.272 4.231 3.960 -0.002 0.000 0.243 436 G C -0.405 174.514 174.900 0.031 0.000 1.229 436 G CA -0.504 44.562 45.100 -0.057 0.000 0.843 436 G HN 0.297 nan 8.290 nan 0.000 0.578 437 L N 0.280 121.469 121.223 -0.056 0.000 2.330 437 L HA 0.605 4.944 4.340 -0.002 0.000 0.271 437 L C 0.200 177.083 176.870 0.021 0.000 1.013 437 L CA -0.951 53.889 54.840 0.000 0.000 0.816 437 L CB 2.222 44.236 42.059 -0.074 0.000 1.287 437 L HN 0.689 nan 8.230 nan 0.000 0.435 438 K N 0.919 121.443 120.400 0.207 0.000 2.375 438 K HA 0.525 4.844 4.320 -0.002 0.000 0.249 438 K C -1.154 175.725 176.600 0.464 0.000 0.942 438 K CA -0.814 55.652 56.287 0.298 0.000 0.806 438 K CB 1.699 34.305 32.500 0.176 0.000 1.227 438 K HN 0.044 nan 8.250 nan 0.000 0.430 439 F N 2.249 122.511 119.950 0.520 0.000 2.607 439 F HA 0.042 4.568 4.527 -0.002 0.000 0.374 439 F C 1.439 177.275 175.800 0.060 0.000 1.104 439 F CA -0.022 58.053 58.000 0.126 0.000 1.296 439 F CB 0.422 39.457 39.000 0.059 0.000 1.085 439 F HN 0.589 nan 8.300 nan 0.000 0.584 440 I N 0.487 121.161 120.570 0.173 0.000 4.312 440 I HA 0.280 4.449 4.170 -0.002 0.000 0.324 440 I C -0.789 175.425 176.117 0.162 0.000 1.298 440 I CA -0.108 61.283 61.300 0.152 0.000 1.231 440 I CB 0.548 38.627 38.000 0.130 0.000 1.152 440 I HN 0.397 nan 8.210 nan 0.000 0.421 441 Y N 2.166 122.454 120.300 -0.021 0.000 2.396 441 Y HA 0.590 5.139 4.550 -0.002 0.000 0.332 441 Y C -1.422 174.419 175.900 -0.098 0.000 1.034 441 Y CA -1.212 56.849 58.100 -0.065 0.000 1.057 441 Y CB 1.442 39.855 38.460 -0.078 0.000 1.220 441 Y HN 0.189 nan 8.280 nan 0.000 0.440 442 E N 8.864 128.521 120.200 -0.904 0.000 2.244 442 E HA 0.479 4.828 4.350 -0.002 0.000 0.260 442 E C -2.864 173.141 176.600 -0.992 0.000 0.884 442 E CA -2.429 53.393 56.400 -0.964 0.000 0.777 442 E CB 1.744 30.764 29.700 -1.133 0.000 1.197 442 E HN 0.441 nan 8.360 nan 0.000 0.416 443 P HA 0.129 nan 4.420 nan 0.000 0.274 443 P C -0.052 177.058 177.300 -0.316 0.000 1.246 443 P CA -0.277 62.534 63.100 -0.482 0.000 0.795 443 P CB 1.087 32.635 31.700 -0.254 0.000 1.006 444 K N -0.567 119.715 120.400 -0.196 0.000 2.155 444 K HA -0.038 4.281 4.320 -0.002 0.000 0.203 444 K C 0.833 177.362 176.600 -0.117 0.000 1.052 444 K CA 1.140 57.337 56.287 -0.150 0.000 0.948 444 K CB 0.100 32.540 32.500 -0.100 0.000 0.728 444 K HN 0.494 nan 8.250 nan 0.000 0.448 445 Q N -0.347 119.388 119.800 -0.109 0.000 2.456 445 Q HA 0.204 4.542 4.340 -0.002 0.000 0.283 445 Q C -0.382 175.540 176.000 -0.129 0.000 1.084 445 Q CA -0.926 54.825 55.803 -0.088 0.000 0.801 445 Q CB 1.739 30.435 28.738 -0.069 0.000 1.434 445 Q HN 0.033 nan 8.270 nan 0.000 0.419 446 L N 1.216 122.357 121.223 -0.138 0.000 3.660 446 L HA -0.289 4.050 4.340 -0.002 0.000 0.440 446 L C 1.522 178.133 176.870 -0.433 0.000 1.262 446 L CA 1.316 55.952 54.840 -0.339 0.000 0.837 446 L CB -0.820 41.001 42.059 -0.397 0.000 1.689 446 L HN 0.820 nan 8.230 nan 0.000 0.890 447 R N -0.624 119.772 120.500 -0.174 0.000 2.115 447 R HA -0.178 4.161 4.340 -0.002 0.000 0.230 447 R C 2.069 178.348 176.300 -0.036 0.000 1.111 447 R CA 1.908 57.949 56.100 -0.098 0.000 0.976 447 R CB -0.792 29.502 30.300 -0.009 0.000 0.870 447 R HN 0.608 nan 8.270 nan 0.000 0.445 448 F N -0.662 119.326 119.950 0.063 0.000 2.269 448 F HA -0.007 4.519 4.527 -0.002 0.000 0.301 448 F C 1.882 177.689 175.800 0.011 0.000 1.082 448 F CA 0.341 58.392 58.000 0.085 0.000 1.360 448 F CB -0.586 38.455 39.000 0.069 0.000 1.041 448 F HN -0.061 nan 8.300 nan 0.000 0.512 449 F N 2.347 121.731 119.950 -0.943 0.000 2.234 449 F HA 0.025 4.551 4.527 -0.002 0.000 0.296 449 F C 2.177 177.810 175.800 -0.279 0.000 1.089 449 F CA 1.757 59.255 58.000 -0.838 0.000 1.343 449 F CB -0.441 37.976 39.000 -0.971 0.000 1.040 449 F HN 0.145 nan 8.300 nan 0.000 0.498 450 T N -2.621 111.833 114.554 -0.167 0.000 3.087 450 T HA 0.564 4.913 4.350 -0.002 0.000 0.283 450 T C 0.668 175.410 174.700 0.070 0.000 0.956 450 T CA 0.177 62.228 62.100 -0.082 0.000 0.894 450 T CB -0.709 68.166 68.868 0.012 0.000 1.160 450 T HN 0.215 nan 8.240 nan 0.000 0.532 451 A N 1.920 124.739 122.820 -0.001 0.000 2.483 451 A HA 0.616 4.935 4.320 -0.002 0.000 0.238 451 A C 0.280 177.766 177.584 -0.164 0.000 1.070 451 A CA -0.237 51.732 52.037 -0.113 0.000 0.770 451 A CB 0.168 19.118 19.000 -0.084 0.000 1.008 451 A HN 0.568 nan 8.150 nan 0.000 0.497 452 R N 0.093 120.456 120.500 -0.229 0.000 2.711 452 R HA 0.689 5.028 4.340 -0.002 0.000 0.284 452 R C -1.522 174.508 176.300 -0.451 0.000 0.968 452 R CA -0.295 55.699 56.100 -0.176 0.000 0.924 452 R CB 1.541 31.870 30.300 0.050 0.000 1.162 452 R HN 0.650 nan 8.270 nan 0.000 0.465 453 F N -0.477 119.554 119.950 0.135 0.000 2.620 453 F HA 0.433 4.959 4.527 -0.002 0.000 0.320 453 F C -0.080 175.814 175.800 0.158 0.000 1.069 453 F CA -0.812 57.252 58.000 0.106 0.000 0.953 453 F CB 1.879 40.889 39.000 0.016 0.000 1.322 453 F HN 0.342 nan 8.300 nan 0.000 0.479 454 D N -0.909 119.650 120.400 0.265 0.000 2.552 454 D HA 0.333 4.972 4.640 -0.002 0.000 0.239 454 D C -1.414 174.844 176.300 -0.069 0.000 1.139 454 D CA -0.544 53.520 54.000 0.108 0.000 0.914 454 D CB 1.351 42.249 40.800 0.163 0.000 1.461 454 D HN 0.203 nan 8.370 nan 0.000 0.462 455 Y N 0.691 120.932 120.300 -0.098 0.000 2.480 455 Y HA 0.219 4.768 4.550 -0.002 0.000 0.338 455 Y C 1.232 177.111 175.900 -0.035 0.000 1.220 455 Y CA 0.031 58.051 58.100 -0.134 0.000 1.430 455 Y CB 0.206 38.563 38.460 -0.172 0.000 1.311 455 Y HN 0.232 nan 8.280 nan 0.000 0.575 456 I N 0.000 120.660 120.570 0.150 0.000 2.984 456 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 456 I CA 0.000 61.345 61.300 0.075 0.000 1.566 456 I CB 0.000 38.012 38.000 0.019 0.000 1.214 456 I HN 0.000 nan 8.210 nan 0.000 0.494