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 2er6_1_E DATA FIRST_RESID -2 DATA SEQUENCE STGSATTTPI DSLDDAYITP VQIGTPAQTL NLDFDTGSSD LWVFSSETTA DATA SEQUENCE SEVDGQTIYT PSKSTAKLLS GATWSISYGD GSSSGDVYTD TVSVGGLTVT DATA SEQUENCE GQAVESAKKV SSSFTEDSTI DGLLGLAFST LNTVSPQQKT FFDNAKASLD DATA SEQUENCE SPVFTADLGY HAXXPGTYNF GFIDTTAYTG SITYTASTKQ GFWEWTSTGY DATA SEQUENCE AVGSGFSTSI XXXDGIADTG TTLLYLPATV VSAYWAQVSG KSSSSVGGYV DATA SEQUENCE FPcSATLPSF TFGVGSARIV IPGDYIDFGP ISTGScFGGI QSXXXXSAGI DATA SEQUENCE GINIFGDVAL KAAFVVFNGA TPTLGFASK 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.673 174.600 0.122 0.000 1.055 -2 S CA 0.000 58.241 58.200 0.068 0.000 1.107 -2 S CB 0.000 63.233 63.200 0.056 0.000 0.593 -1 T N 0.662 115.291 114.554 0.125 0.000 2.773 -1 T HA 0.999 5.333 4.350 -0.027 0.000 0.278 -1 T C 0.278 175.136 174.700 0.263 0.000 1.011 -1 T CA -0.642 61.596 62.100 0.230 0.000 1.014 -1 T CB 1.382 70.308 68.868 0.096 0.000 1.293 -1 T HN 1.924 nan 8.240 nan 0.000 0.554 0 G N 0.096 109.149 108.800 0.422 0.000 2.750 0 G HA2 0.526 4.470 3.960 -0.027 0.000 0.298 0 G HA3 0.526 4.470 3.960 -0.027 0.000 0.298 0 G C -1.343 173.881 174.900 0.540 0.000 1.412 0 G CA -0.842 44.494 45.100 0.393 0.000 1.078 0 G HN 0.874 nan 8.290 nan 0.000 0.573 1 S N -0.091 115.852 115.700 0.406 0.000 2.519 1 S HA 0.869 5.323 4.470 -0.027 0.000 0.309 1 S C -0.022 174.730 174.600 0.254 0.000 1.100 1 S CA -0.490 57.933 58.200 0.371 0.000 1.059 1 S CB 1.979 65.397 63.200 0.364 0.000 1.008 1 S HN 1.609 nan 8.310 nan 0.000 0.478 2 A N 2.153 125.117 122.820 0.240 0.000 2.365 2 A HA 0.781 5.085 4.320 -0.027 0.000 0.318 2 A C -0.001 177.637 177.584 0.090 0.000 1.091 2 A CA -0.767 51.351 52.037 0.135 0.000 0.763 2 A CB 0.887 19.947 19.000 0.099 0.000 1.248 2 A HN 0.608 nan 8.150 nan 0.000 0.442 3 T N 1.990 116.573 114.554 0.048 0.000 2.814 3 T HA 0.382 4.716 4.350 -0.027 0.000 0.297 3 T C 0.370 175.071 174.700 0.002 0.000 0.956 3 T CA 0.661 62.777 62.100 0.027 0.000 1.123 3 T CB 0.434 69.317 68.868 0.025 0.000 0.902 3 T HN 0.693 nan 8.240 nan 0.000 0.528 4 T N 3.257 117.820 114.554 0.015 0.000 2.829 4 T HA 0.520 4.854 4.350 -0.027 0.000 0.282 4 T C -0.430 174.336 174.700 0.110 0.000 0.990 4 T CA -0.447 61.681 62.100 0.047 0.000 1.028 4 T CB 0.603 69.534 68.868 0.105 0.000 0.951 4 T HN 0.549 nan 8.240 nan 0.000 0.460 5 T N 7.400 122.028 114.554 0.123 0.000 2.848 5 T HA 0.549 4.884 4.350 -0.027 0.000 0.285 5 T C -2.694 172.026 174.700 0.033 0.000 0.995 5 T CA -1.075 61.077 62.100 0.087 0.000 0.970 5 T CB 1.807 70.684 68.868 0.016 0.000 0.976 5 T HN 0.408 nan 8.240 nan 0.000 0.441 6 P HA 0.247 nan 4.420 nan 0.000 0.272 6 P C 0.874 178.046 177.300 -0.214 0.000 1.223 6 P CA -0.451 62.427 63.100 -0.370 0.000 0.784 6 P CB 0.462 31.932 31.700 -0.384 0.000 0.923 7 I N -1.633 118.805 120.570 -0.221 0.000 3.427 7 I HA 0.194 4.348 4.170 -0.027 0.000 0.288 7 I C -0.244 175.804 176.117 -0.115 0.000 1.249 7 I CA 0.339 61.564 61.300 -0.125 0.000 1.421 7 I CB -0.222 37.725 38.000 -0.088 0.000 1.086 7 I HN 0.166 nan 8.210 nan 0.000 0.448 8 D N -0.190 120.123 120.400 -0.145 0.000 2.664 8 D HA 0.194 4.818 4.640 -0.027 0.000 0.292 8 D C 0.485 176.674 176.300 -0.185 0.000 1.214 8 D CA -0.057 53.864 54.000 -0.131 0.000 0.932 8 D CB 0.785 41.532 40.800 -0.089 0.000 1.420 8 D HN -0.050 nan 8.370 nan 0.000 0.471 9 S N -1.048 114.529 115.700 -0.204 0.000 2.561 9 S HA 0.034 4.488 4.470 -0.027 0.000 0.225 9 S C 1.443 175.797 174.600 -0.409 0.000 0.977 9 S CA 0.004 57.994 58.200 -0.351 0.000 0.926 9 S CB -0.394 62.617 63.200 -0.314 0.000 0.769 9 S HN 0.484 nan 8.310 nan 0.000 0.533 10 L N 0.849 121.954 121.223 -0.197 0.000 2.529 10 L HA 0.136 4.460 4.340 -0.027 0.000 0.223 10 L C -0.254 176.588 176.870 -0.046 0.000 1.113 10 L CA 0.212 54.992 54.840 -0.101 0.000 0.861 10 L CB -0.551 41.549 42.059 0.068 0.000 1.012 10 L HN 0.173 nan 8.230 nan 0.000 0.461 11 D N 0.680 121.028 120.400 -0.086 0.000 2.699 11 D HA -0.205 4.419 4.640 -0.027 0.000 0.239 11 D C 0.770 177.078 176.300 0.015 0.000 1.136 11 D CA 0.644 54.559 54.000 -0.141 0.000 0.668 11 D CB -0.723 40.078 40.800 0.003 0.000 1.060 11 D HN 0.280 nan 8.370 nan 0.000 0.429 12 D N -0.720 119.704 120.400 0.040 0.000 2.144 12 D HA 0.042 4.666 4.640 -0.027 0.000 0.199 12 D C 1.053 177.407 176.300 0.089 0.000 0.984 12 D CA 1.756 55.839 54.000 0.139 0.000 0.834 12 D CB 0.340 41.187 40.800 0.077 0.000 0.955 12 D HN 0.550 nan 8.370 nan 0.000 0.465 13 A N -1.038 121.749 122.820 -0.056 0.000 2.599 13 A HA 0.584 4.888 4.320 -0.027 0.000 0.290 13 A C -1.897 175.543 177.584 -0.241 0.000 1.101 13 A CA -0.674 51.364 52.037 0.002 0.000 0.674 13 A CB 0.874 19.911 19.000 0.061 0.000 1.277 13 A HN 0.013 nan 8.150 nan 0.000 0.419 14 Y N -0.051 120.295 120.300 0.076 0.000 2.376 14 Y HA 0.627 5.160 4.550 -0.027 0.000 0.340 14 Y C 0.173 176.082 175.900 0.015 0.000 0.965 14 Y CA -0.557 57.575 58.100 0.052 0.000 1.078 14 Y CB 1.938 40.450 38.460 0.086 0.000 1.193 14 Y HN 0.718 nan 8.280 nan 0.000 0.452 15 I N -0.360 120.266 120.570 0.093 0.000 2.530 15 I HA 0.842 4.996 4.170 -0.027 0.000 0.297 15 I C -0.825 175.246 176.117 -0.076 0.000 1.011 15 I CA -0.661 60.637 61.300 -0.003 0.000 1.107 15 I CB 2.271 40.260 38.000 -0.018 0.000 1.285 15 I HN 0.422 nan 8.210 nan 0.000 0.436 16 T N 5.186 119.616 114.554 -0.207 0.000 2.848 16 T HA 0.497 4.831 4.350 -0.027 0.000 0.285 16 T C -2.759 171.828 174.700 -0.189 0.000 0.995 16 T CA -1.239 60.664 62.100 -0.329 0.000 0.970 16 T CB 1.809 70.097 68.868 -0.968 0.000 0.976 16 T HN 0.499 nan 8.240 nan 0.000 0.441 17 P HA 0.413 nan 4.420 nan 0.000 0.280 17 P C -0.866 176.403 177.300 -0.052 0.000 1.244 17 P CA -0.450 62.613 63.100 -0.062 0.000 0.784 17 P CB 1.334 33.011 31.700 -0.038 0.000 0.913 18 V N 3.262 123.149 119.914 -0.043 0.000 2.876 18 V HA 0.408 4.512 4.120 -0.027 0.000 0.312 18 V C -1.151 174.909 176.094 -0.057 0.000 1.085 18 V CA -0.773 61.490 62.300 -0.063 0.000 0.945 18 V CB 2.406 34.167 31.823 -0.102 0.000 1.017 18 V HN 0.321 nan 8.190 nan 0.000 0.428 19 Q N 4.778 124.547 119.800 -0.052 0.000 2.340 19 Q HA 0.671 4.995 4.340 -0.027 0.000 0.259 19 Q C -0.952 175.030 176.000 -0.029 0.000 0.964 19 Q CA 0.146 55.936 55.803 -0.022 0.000 0.900 19 Q CB 1.615 30.353 28.738 -0.001 0.000 1.228 19 Q HN 0.723 nan 8.270 nan 0.000 0.449 20 I N 2.100 122.662 120.570 -0.014 0.000 2.436 20 I HA 0.805 4.959 4.170 -0.027 0.000 0.289 20 I C 0.419 176.586 176.117 0.084 0.000 1.010 20 I CA -0.616 60.669 61.300 -0.025 0.000 1.098 20 I CB 1.788 39.691 38.000 -0.161 0.000 1.266 20 I HN 0.697 nan 8.210 nan 0.000 0.434 21 G N 4.043 112.898 108.800 0.091 0.000 2.655 21 G HA2 -0.071 3.873 3.960 -0.027 0.000 0.680 21 G HA3 -0.071 3.873 3.960 -0.027 0.000 0.680 21 G C -0.769 174.177 174.900 0.077 0.000 1.302 21 G CA -0.924 44.258 45.100 0.137 0.000 0.872 21 G HN 0.595 nan 8.290 nan 0.000 0.540 22 T N 2.840 117.431 114.554 0.062 0.000 2.937 22 T HA 0.703 5.037 4.350 -0.027 0.000 0.297 22 T C -2.402 172.314 174.700 0.025 0.000 0.991 22 T CA -0.549 61.575 62.100 0.039 0.000 0.990 22 T CB 2.879 71.767 68.868 0.034 0.000 0.991 22 T HN 0.665 nan 8.240 nan 0.000 0.440 23 P HA 0.500 nan 4.420 nan 0.000 0.282 23 P C -0.637 176.682 177.300 0.032 0.000 1.287 23 P CA -0.654 62.460 63.100 0.023 0.000 0.792 23 P CB 0.606 32.316 31.700 0.016 0.000 1.163 24 A N 0.655 123.494 122.820 0.032 0.000 2.488 24 A HA 0.140 4.444 4.320 -0.027 0.000 0.249 24 A C 0.210 177.819 177.584 0.041 0.000 1.083 24 A CA -0.051 52.009 52.037 0.038 0.000 0.768 24 A CB -0.598 18.419 19.000 0.028 0.000 1.017 24 A HN 0.447 nan 8.150 nan 0.000 0.496 25 Q N 1.640 121.479 119.800 0.064 0.000 2.314 25 Q HA 0.385 4.709 4.340 -0.027 0.000 0.259 25 Q C -0.829 175.203 176.000 0.053 0.000 0.951 25 Q CA -0.272 55.573 55.803 0.071 0.000 0.909 25 Q CB 1.507 30.323 28.738 0.130 0.000 1.236 25 Q HN 0.650 nan 8.270 nan 0.000 0.444 26 T N 3.790 118.363 114.554 0.031 0.000 2.733 26 T HA 0.440 4.774 4.350 -0.027 0.000 0.294 26 T C -0.540 174.164 174.700 0.007 0.000 0.956 26 T CA -0.389 61.717 62.100 0.010 0.000 0.987 26 T CB 0.231 69.101 68.868 0.003 0.000 0.920 26 T HN 0.236 nan 8.240 nan 0.000 0.470 27 L N 3.921 125.139 121.223 -0.008 0.000 2.342 27 L HA 0.427 4.751 4.340 -0.027 0.000 0.271 27 L C 0.313 177.165 176.870 -0.030 0.000 1.008 27 L CA -0.503 54.331 54.840 -0.011 0.000 0.818 27 L CB 1.616 43.671 42.059 -0.007 0.000 1.296 27 L HN 0.558 nan 8.230 nan 0.000 0.427 28 N N 3.040 121.721 118.700 -0.031 0.000 2.406 28 N HA 0.495 5.219 4.740 -0.027 0.000 0.251 28 N C -1.187 174.298 175.510 -0.041 0.000 1.069 28 N CA -0.356 52.671 53.050 -0.039 0.000 0.947 28 N CB 0.695 39.160 38.487 -0.037 0.000 1.111 28 N HN 0.326 nan 8.380 nan 0.000 0.497 29 L N 1.036 122.243 121.223 -0.026 0.000 2.330 29 L HA 0.365 4.689 4.340 -0.027 0.000 0.271 29 L C -0.132 176.780 176.870 0.070 0.000 1.013 29 L CA -0.893 53.942 54.840 -0.008 0.000 0.816 29 L CB 1.572 43.629 42.059 -0.003 0.000 1.287 29 L HN 0.441 nan 8.230 nan 0.000 0.435 30 D N 2.231 122.659 120.400 0.048 0.000 2.456 30 D HA 0.191 4.815 4.640 -0.027 0.000 0.219 30 D C -0.460 175.938 176.300 0.162 0.000 1.126 30 D CA -0.270 53.790 54.000 0.101 0.000 0.890 30 D CB 0.139 40.969 40.800 0.051 0.000 1.025 30 D HN 0.155 nan 8.370 nan 0.000 0.511 31 F N 2.384 122.226 119.950 -0.180 0.000 2.538 31 F HA -0.000 4.511 4.527 -0.026 0.000 0.382 31 F C 1.034 176.730 175.800 -0.173 0.000 1.069 31 F CA -0.251 57.564 58.000 -0.309 0.000 1.138 31 F CB 0.571 39.163 39.000 -0.679 0.000 1.068 31 F HN 0.230 nan 8.300 nan 0.000 0.556 32 D N 3.124 123.492 120.400 -0.054 0.000 2.454 32 D HA 0.085 4.709 4.640 -0.027 0.000 0.247 32 D C 0.790 177.129 176.300 0.065 0.000 1.129 32 D CA -0.510 53.528 54.000 0.064 0.000 0.877 32 D CB 0.999 41.864 40.800 0.109 0.000 1.082 32 D HN 0.486 nan 8.370 nan 0.000 0.537 33 T N 0.043 114.647 114.554 0.083 0.000 3.215 33 T HA 0.170 4.504 4.350 -0.027 0.000 0.254 33 T C 1.308 176.245 174.700 0.394 0.000 1.149 33 T CA 0.110 62.293 62.100 0.139 0.000 1.042 33 T CB 0.146 68.990 68.868 -0.040 0.000 0.966 33 T HN 0.305 nan 8.240 nan 0.000 0.534 34 G N 0.628 109.651 108.800 0.371 0.000 3.651 34 G HA2 0.473 4.418 3.960 -0.027 0.000 0.279 34 G HA3 0.473 4.418 3.960 -0.027 0.000 0.279 34 G C 0.191 175.427 174.900 0.560 0.000 1.024 34 G CA 0.043 45.452 45.100 0.515 0.000 0.813 34 G HN 0.702 nan 8.290 nan 0.000 0.518 35 S N -1.682 114.265 115.700 0.411 0.000 2.806 35 S HA 0.732 5.186 4.470 -0.027 0.000 0.306 35 S C 0.008 174.738 174.600 0.217 0.000 1.167 35 S CA -0.392 58.017 58.200 0.349 0.000 0.847 35 S CB 1.948 65.407 63.200 0.431 0.000 1.216 35 S HN -0.060 nan 8.310 nan 0.000 0.532 36 S N -0.014 115.781 115.700 0.158 0.000 3.053 36 S HA 0.387 4.841 4.470 -0.027 0.000 0.255 36 S C -1.553 173.075 174.600 0.046 0.000 0.976 36 S CA -0.367 57.886 58.200 0.090 0.000 1.159 36 S CB 0.013 63.262 63.200 0.083 0.000 1.110 36 S HN 0.679 nan 8.310 nan 0.000 0.633 37 D N 1.509 121.944 120.400 0.058 0.000 2.375 37 D HA 0.377 5.001 4.640 -0.027 0.000 0.247 37 D C -0.925 175.336 176.300 -0.066 0.000 1.061 37 D CA -0.285 53.714 54.000 -0.002 0.000 0.834 37 D CB 1.471 42.307 40.800 0.060 0.000 1.247 37 D HN 0.099 nan 8.370 nan 0.000 0.489 38 L N 4.987 126.112 121.223 -0.162 0.000 2.282 38 L HA 0.416 4.740 4.340 -0.027 0.000 0.287 38 L C -0.932 175.782 176.870 -0.261 0.000 1.075 38 L CA -0.515 54.181 54.840 -0.240 0.000 0.839 38 L CB -0.055 41.869 42.059 -0.225 0.000 1.219 38 L HN 0.443 nan 8.230 nan 0.000 0.434 39 W N 5.938 127.009 121.300 -0.382 0.000 2.864 39 W HA 0.738 5.382 4.660 -0.026 0.000 0.343 39 W C -1.839 174.546 176.519 -0.224 0.000 1.109 39 W CA -1.062 56.010 57.345 -0.456 0.000 1.192 39 W CB 1.139 30.102 29.460 -0.829 0.000 1.426 39 W HN 0.228 nan 8.180 nan 0.000 0.529 40 V N -0.260 119.787 119.914 0.222 0.000 2.971 40 V HA 0.536 4.640 4.120 -0.027 0.000 0.309 40 V C -0.783 175.531 176.094 0.367 0.000 1.130 40 V CA -1.267 61.110 62.300 0.128 0.000 0.964 40 V CB 1.624 33.445 31.823 -0.003 0.000 1.029 40 V HN 0.541 nan 8.190 nan 0.000 0.427 41 F N 2.817 122.923 119.950 0.259 0.000 2.595 41 F HA 0.567 5.078 4.527 -0.027 0.000 0.359 41 F C 1.193 177.133 175.800 0.233 0.000 1.147 41 F CA 1.852 60.011 58.000 0.265 0.000 1.341 41 F CB 1.211 40.323 39.000 0.187 0.000 1.104 41 F HN 1.063 nan 8.300 nan 0.000 0.603 42 S N -0.596 115.315 115.700 0.353 0.000 2.672 42 S HA 0.308 4.762 4.470 -0.027 0.000 0.271 42 S C 0.365 175.058 174.600 0.155 0.000 1.171 42 S CA -0.199 58.152 58.200 0.252 0.000 0.817 42 S CB 0.938 64.303 63.200 0.275 0.000 1.150 42 S HN 0.597 nan 8.310 nan 0.000 0.478 43 S N -0.189 115.544 115.700 0.055 0.000 2.547 43 S HA 0.006 4.460 4.470 -0.027 0.000 0.235 43 S C 0.864 175.496 174.600 0.054 0.000 0.980 43 S CA 1.059 59.274 58.200 0.025 0.000 0.941 43 S CB -0.697 62.474 63.200 -0.048 0.000 0.763 43 S HN 0.744 nan 8.310 nan 0.000 0.532 44 E N 0.829 121.081 120.200 0.087 0.000 2.389 44 E HA 0.084 4.418 4.350 -0.027 0.000 0.199 44 E C -0.201 176.447 176.600 0.080 0.000 0.978 44 E CA 0.034 56.488 56.400 0.090 0.000 0.912 44 E CB 0.141 29.920 29.700 0.131 0.000 0.907 44 E HN 0.389 nan 8.360 nan 0.000 0.494 45 T N 2.648 117.262 114.554 0.101 0.000 2.866 45 T HA -0.024 4.310 4.350 -0.027 0.000 0.293 45 T C 0.216 174.969 174.700 0.088 0.000 1.005 45 T CA 0.333 62.485 62.100 0.087 0.000 1.162 45 T CB 0.581 69.544 68.868 0.157 0.000 0.968 45 T HN -0.013 nan 8.240 nan 0.000 0.530 46 T N 3.446 118.033 114.554 0.055 0.000 2.866 46 T HA 0.169 4.503 4.350 -0.027 0.000 0.293 46 T C 1.471 176.224 174.700 0.089 0.000 1.005 46 T CA -0.049 62.084 62.100 0.055 0.000 1.162 46 T CB 0.422 69.308 68.868 0.030 0.000 0.968 46 T HN 0.721 nan 8.240 nan 0.000 0.530 47 A N 3.051 125.916 122.820 0.075 0.000 2.235 47 A HA 0.092 4.396 4.320 -0.027 0.000 0.208 47 A C 2.193 179.823 177.584 0.076 0.000 1.172 47 A CA 0.730 52.816 52.037 0.081 0.000 0.786 47 A CB -0.251 18.784 19.000 0.058 0.000 0.804 47 A HN 0.755 nan 8.150 nan 0.000 0.479 48 S N -0.778 114.965 115.700 0.071 0.000 2.605 48 S HA 0.118 4.572 4.470 -0.027 0.000 0.217 48 S C 0.694 175.348 174.600 0.091 0.000 0.958 48 S CA 0.398 58.637 58.200 0.066 0.000 0.919 48 S CB -0.174 63.054 63.200 0.047 0.000 0.780 48 S HN 0.592 nan 8.310 nan 0.000 0.507 49 E N 0.530 120.808 120.200 0.130 0.000 2.676 49 E HA 0.206 4.541 4.350 -0.027 0.000 0.222 49 E C -0.354 176.443 176.600 0.329 0.000 0.968 49 E CA -0.060 56.457 56.400 0.196 0.000 1.090 49 E CB 1.623 31.424 29.700 0.169 0.000 1.066 49 E HN 0.422 nan 8.360 nan 0.000 0.496 50 V N -0.156 119.909 119.914 0.252 0.000 2.495 50 V HA 0.530 4.634 4.120 -0.027 0.000 0.298 50 V C -1.260 174.870 176.094 0.060 0.000 1.031 50 V CA -0.415 62.006 62.300 0.202 0.000 0.871 50 V CB 2.016 33.987 31.823 0.247 0.000 0.988 50 V HN -0.045 nan 8.190 nan 0.000 0.432 51 D N 3.663 124.046 120.400 -0.028 0.000 2.714 51 D HA 0.451 5.075 4.640 -0.027 0.000 0.264 51 D C 0.724 176.984 176.300 -0.066 0.000 1.231 51 D CA 0.691 54.675 54.000 -0.025 0.000 0.802 51 D CB 0.866 41.668 40.800 0.004 0.000 1.319 51 D HN 1.375 nan 8.370 nan 0.000 0.528 52 G N 1.929 110.683 108.800 -0.077 0.000 2.179 52 G HA2 -0.265 3.679 3.960 -0.027 0.000 0.220 52 G HA3 -0.265 3.679 3.960 -0.027 0.000 0.220 52 G C 0.481 175.309 174.900 -0.121 0.000 0.990 52 G CA -0.291 44.762 45.100 -0.078 0.000 0.646 52 G HN 0.397 nan 8.290 nan 0.000 0.517 53 Q N 1.104 120.775 119.800 -0.216 0.000 2.394 53 Q HA 0.567 4.892 4.340 -0.027 0.000 0.248 53 Q C 0.464 176.370 176.000 -0.158 0.000 0.992 53 Q CA 0.601 56.225 55.803 -0.298 0.000 0.888 53 Q CB 0.747 29.025 28.738 -0.766 0.000 1.257 53 Q HN 0.199 nan 8.270 nan 0.000 0.462 54 T N 2.868 117.365 114.554 -0.094 0.000 2.780 54 T HA 0.449 4.783 4.350 -0.027 0.000 0.294 54 T C 0.099 174.831 174.700 0.054 0.000 0.949 54 T CA -0.447 61.644 62.100 -0.014 0.000 1.074 54 T CB -0.085 68.782 68.868 -0.002 0.000 0.910 54 T HN 0.456 nan 8.240 nan 0.000 0.501 55 I N 0.990 121.613 120.570 0.089 0.000 2.498 55 I HA 0.549 4.703 4.170 -0.027 0.000 0.301 55 I C -0.424 175.792 176.117 0.166 0.000 0.984 55 I CA -1.384 60.019 61.300 0.172 0.000 1.204 55 I CB 0.987 39.084 38.000 0.161 0.000 1.362 55 I HN 0.572 nan 8.210 nan 0.000 0.471 56 Y N 4.195 124.534 120.300 0.065 0.000 2.404 56 Y HA 0.355 4.889 4.550 -0.026 0.000 0.344 56 Y C -0.372 175.514 175.900 -0.022 0.000 0.995 56 Y CA -0.233 57.873 58.100 0.010 0.000 1.201 56 Y CB 0.892 39.355 38.460 0.005 0.000 1.151 56 Y HN 0.650 nan 8.280 nan 0.000 0.517 57 T N 9.895 124.154 114.554 -0.492 0.000 2.910 57 T HA 0.174 4.508 4.350 -0.027 0.000 0.323 57 T C -1.868 172.364 174.700 -0.780 0.000 1.091 57 T CA -1.337 60.467 62.100 -0.494 0.000 0.960 57 T CB 0.945 69.676 68.868 -0.229 0.000 1.024 57 T HN 0.568 nan 8.240 nan 0.000 0.509 58 P HA -0.086 nan 4.420 nan 0.000 0.223 58 P C 1.621 178.665 177.300 -0.428 0.000 1.151 58 P CA 0.651 63.185 63.100 -0.944 0.000 0.787 58 P CB 0.101 31.103 31.700 -1.164 0.000 0.788 59 S N -0.301 115.219 115.700 -0.299 0.000 2.481 59 S HA -0.026 4.428 4.470 -0.027 0.000 0.231 59 S C 1.723 176.257 174.600 -0.111 0.000 0.996 59 S CA 0.667 58.782 58.200 -0.141 0.000 0.942 59 S CB -0.707 62.440 63.200 -0.088 0.000 0.768 59 S HN 0.185 nan 8.310 nan 0.000 0.520 60 K N 1.003 121.316 120.400 -0.145 0.000 2.393 60 K HA 0.243 4.547 4.320 -0.027 0.000 0.193 60 K C 0.373 176.932 176.600 -0.068 0.000 1.026 60 K CA 0.022 56.254 56.287 -0.092 0.000 1.064 60 K CB 0.327 32.771 32.500 -0.094 0.000 0.833 60 K HN 0.296 nan 8.250 nan 0.000 0.521 61 S N 1.617 117.266 115.700 -0.085 0.000 2.438 61 S HA 0.062 4.516 4.470 -0.027 0.000 0.293 61 S C 0.517 175.120 174.600 0.006 0.000 1.141 61 S CA -0.728 57.462 58.200 -0.017 0.000 1.080 61 S CB 0.867 64.085 63.200 0.030 0.000 0.978 61 S HN 0.291 nan 8.310 nan 0.000 0.479 62 T N 2.883 117.448 114.554 0.018 0.000 3.624 62 T HA 0.549 4.883 4.350 -0.027 0.000 0.231 62 T C 0.571 175.295 174.700 0.039 0.000 0.865 62 T CA 0.073 62.187 62.100 0.025 0.000 0.926 62 T CB -1.397 67.482 68.868 0.019 0.000 1.189 62 T HN 1.573 nan 8.240 nan 0.000 0.640 63 A N 0.228 123.111 122.820 0.106 0.000 2.434 63 A HA 0.136 4.440 4.320 -0.027 0.000 0.685 63 A C -0.121 177.588 177.584 0.209 0.000 0.145 63 A CA 0.001 52.140 52.037 0.170 0.000 0.062 63 A CB -0.948 18.117 19.000 0.109 0.000 3.970 63 A HN 0.838 nan 8.150 nan 0.000 0.548 64 K N 1.847 122.424 120.400 0.295 0.000 2.513 64 K HA 0.679 4.983 4.320 -0.027 0.000 0.251 64 K C -0.581 176.133 176.600 0.190 0.000 0.939 64 K CA -0.685 55.736 56.287 0.223 0.000 0.793 64 K CB 1.323 33.891 32.500 0.113 0.000 1.241 64 K HN 1.027 nan 8.250 nan 0.000 0.431 65 L N 3.922 125.158 121.223 0.022 0.000 2.499 65 L HA 0.125 4.449 4.340 -0.027 0.000 0.273 65 L C -0.184 176.577 176.870 -0.181 0.000 1.195 65 L CA -0.415 54.223 54.840 -0.337 0.000 0.882 65 L CB 0.316 42.230 42.059 -0.242 0.000 1.133 65 L HN 0.546 nan 8.230 nan 0.000 0.483 66 L N 5.413 126.507 121.223 -0.216 0.000 2.375 66 L HA 0.136 4.460 4.340 -0.027 0.000 0.276 66 L C 0.425 177.236 176.870 -0.097 0.000 1.162 66 L CA 0.022 54.800 54.840 -0.104 0.000 0.991 66 L CB -0.088 41.931 42.059 -0.067 0.000 1.315 66 L HN 0.653 nan 8.230 nan 0.000 0.431 67 S N 1.738 117.392 115.700 -0.076 0.000 2.546 67 S HA 0.403 4.857 4.470 -0.027 0.000 0.290 67 S C 1.393 175.967 174.600 -0.043 0.000 1.290 67 S CA 0.015 58.177 58.200 -0.063 0.000 1.069 67 S CB 0.608 63.782 63.200 -0.043 0.000 0.846 67 S HN 1.229 nan 8.310 nan 0.000 0.495 68 G N 1.797 110.573 108.800 -0.040 0.000 2.267 68 G HA2 -0.143 3.801 3.960 -0.027 0.000 0.257 68 G HA3 -0.143 3.801 3.960 -0.027 0.000 0.257 68 G C 0.363 175.253 174.900 -0.017 0.000 0.998 68 G CA 0.145 45.230 45.100 -0.026 0.000 0.620 68 G HN 1.734 nan 8.290 nan 0.000 0.529 69 A N -0.533 122.277 122.820 -0.017 0.000 2.371 69 A HA 0.779 5.083 4.320 -0.027 0.000 0.257 69 A C 0.421 178.031 177.584 0.044 0.000 1.089 69 A CA 1.302 53.345 52.037 0.010 0.000 0.794 69 A CB 1.022 20.024 19.000 0.004 0.000 1.029 69 A HN 1.251 nan 8.150 nan 0.000 0.488 70 T N 2.261 116.870 114.554 0.091 0.000 2.957 70 T HA 0.590 4.924 4.350 -0.027 0.000 0.336 70 T C -1.946 172.870 174.700 0.194 0.000 1.462 70 T CA -0.374 61.789 62.100 0.105 0.000 1.073 70 T CB 0.746 69.621 68.868 0.012 0.000 1.319 70 T HN 1.167 nan 8.240 nan 0.000 0.485 71 W N 1.646 122.912 121.300 -0.056 0.000 3.217 71 W HA 0.807 5.451 4.660 -0.026 0.000 0.323 71 W C -1.762 174.696 176.519 -0.101 0.000 1.216 71 W CA -1.018 56.287 57.345 -0.067 0.000 1.194 71 W CB 0.986 30.413 29.460 -0.055 0.000 1.397 71 W HN 0.718 nan 8.180 nan 0.000 0.537 72 S N 3.349 119.047 115.700 -0.003 0.000 2.668 72 S HA 0.643 5.097 4.470 -0.027 0.000 0.277 72 S C -1.661 172.926 174.600 -0.021 0.000 1.170 72 S CA -0.568 57.514 58.200 -0.196 0.000 0.994 72 S CB 0.985 64.074 63.200 -0.185 0.000 1.051 72 S HN 0.538 nan 8.310 nan 0.000 0.484 73 I N 3.098 123.640 120.570 -0.047 0.000 2.647 73 I HA 0.647 4.802 4.170 -0.027 0.000 0.295 73 I C -0.855 175.151 176.117 -0.186 0.000 1.078 73 I CA -0.290 60.966 61.300 -0.074 0.000 1.048 73 I CB 2.229 40.221 38.000 -0.014 0.000 1.239 73 I HN 0.598 nan 8.210 nan 0.000 0.421 74 S N 4.968 120.509 115.700 -0.264 0.000 2.532 74 S HA 0.624 5.078 4.470 -0.027 0.000 0.299 74 S C -1.243 173.198 174.600 -0.266 0.000 1.105 74 S CA -0.306 57.799 58.200 -0.159 0.000 1.018 74 S CB 1.014 64.186 63.200 -0.046 0.000 1.021 74 S HN 0.435 nan 8.310 nan 0.000 0.483 75 Y N 0.584 120.991 120.300 0.178 0.000 2.568 75 Y HA 0.478 5.012 4.550 -0.026 0.000 0.327 75 Y C 1.705 177.670 175.900 0.108 0.000 1.163 75 Y CA -0.600 57.606 58.100 0.176 0.000 1.219 75 Y CB 0.620 39.216 38.460 0.227 0.000 1.308 75 Y HN 0.729 nan 8.280 nan 0.000 0.503 76 G N -0.433 108.528 108.800 0.268 0.000 2.471 76 G HA2 -0.212 3.732 3.960 -0.027 0.000 0.219 76 G HA3 -0.212 3.732 3.960 -0.027 0.000 0.219 76 G C 1.091 176.041 174.900 0.083 0.000 1.125 76 G CA 0.792 45.964 45.100 0.121 0.000 0.775 76 G HN 0.667 nan 8.290 nan 0.000 0.548 77 D N 0.615 121.090 120.400 0.125 0.000 2.149 77 D HA -0.070 4.554 4.640 -0.027 0.000 0.194 77 D C 2.351 178.691 176.300 0.067 0.000 1.001 77 D CA 1.919 55.963 54.000 0.074 0.000 0.849 77 D CB -0.343 40.496 40.800 0.064 0.000 0.939 77 D HN 0.440 nan 8.370 nan 0.000 0.449 78 G N -0.988 107.881 108.800 0.115 0.000 2.195 78 G HA2 -0.290 3.654 3.960 -0.027 0.000 0.246 78 G HA3 -0.290 3.654 3.960 -0.027 0.000 0.246 78 G C 0.714 175.691 174.900 0.129 0.000 0.984 78 G CA 0.663 45.820 45.100 0.094 0.000 0.633 78 G HN 0.455 nan 8.290 nan 0.000 0.525 79 S N -0.618 115.189 115.700 0.178 0.000 2.622 79 S HA 0.510 4.965 4.470 -0.027 0.000 0.251 79 S C 0.557 175.437 174.600 0.466 0.000 1.402 79 S CA 1.363 59.718 58.200 0.259 0.000 0.972 79 S CB 0.935 64.255 63.200 0.199 0.000 0.913 79 S HN 1.735 nan 8.310 nan 0.000 0.573 80 S N -0.628 114.976 115.700 -0.159 0.000 2.751 80 S HA 0.462 4.917 4.470 -0.027 0.000 0.289 80 S C -1.584 172.422 174.600 -0.989 0.000 0.965 80 S CA -0.093 57.727 58.200 -0.634 0.000 0.855 80 S CB 0.351 62.831 63.200 -1.200 0.000 1.068 80 S HN 1.309 nan 8.310 nan 0.000 0.462 81 S N 1.947 116.820 115.700 -1.378 0.000 2.567 81 S HA 0.966 5.420 4.470 -0.027 0.000 0.270 81 S C -0.015 173.672 174.600 -1.522 0.000 1.152 81 S CA 0.275 57.414 58.200 -1.767 0.000 0.835 81 S CB 0.886 63.569 63.200 -0.862 0.000 1.115 81 S HN 2.250 nan 8.310 nan 0.000 0.459 82 G N 1.487 109.324 108.800 -1.606 0.000 2.452 82 G HA2 0.453 4.397 3.960 -0.027 0.000 0.224 82 G HA3 0.453 4.397 3.960 -0.027 0.000 0.224 82 G C -1.938 172.853 174.900 -0.183 0.000 1.208 82 G CA 0.171 44.925 45.100 -0.576 0.000 0.946 82 G HN 1.150 nan 8.290 nan 0.000 0.481 83 D N -1.281 119.234 120.400 0.192 0.000 2.592 83 D HA 0.719 5.343 4.640 -0.027 0.000 0.259 83 D C -0.324 176.184 176.300 0.346 0.000 1.144 83 D CA -0.890 53.249 54.000 0.231 0.000 1.080 83 D CB 1.647 42.491 40.800 0.074 0.000 1.225 83 D HN 0.699 nan 8.370 nan 0.000 0.619 84 V N -0.583 119.395 119.914 0.106 0.000 2.841 84 V HA 0.439 4.543 4.120 -0.027 0.000 0.310 84 V C -1.382 174.649 176.094 -0.104 0.000 1.090 84 V CA -0.793 61.564 62.300 0.094 0.000 0.930 84 V CB 1.474 33.337 31.823 0.068 0.000 1.014 84 V HN 0.573 nan 8.190 nan 0.000 0.425 85 Y N 0.873 121.222 120.300 0.080 0.000 2.536 85 Y HA 0.672 5.206 4.550 -0.027 0.000 0.347 85 Y C 0.589 176.516 175.900 0.046 0.000 1.000 85 Y CA -0.693 57.462 58.100 0.091 0.000 1.051 85 Y CB 2.498 41.065 38.460 0.177 0.000 1.259 85 Y HN 0.728 nan 8.280 nan 0.000 0.468 86 T N -0.922 113.750 114.554 0.197 0.000 2.859 86 T HA 0.683 5.017 4.350 -0.027 0.000 0.281 86 T C -1.049 173.738 174.700 0.144 0.000 1.005 86 T CA -0.463 61.710 62.100 0.122 0.000 1.025 86 T CB 1.994 70.902 68.868 0.066 0.000 0.977 86 T HN 0.581 nan 8.240 nan 0.000 0.458 87 D N -0.022 120.430 120.400 0.087 0.000 2.692 87 D HA 0.347 4.972 4.640 -0.027 0.000 0.290 87 D C -1.130 175.196 176.300 0.043 0.000 1.281 87 D CA -0.376 53.675 54.000 0.084 0.000 0.804 87 D CB 2.274 43.139 40.800 0.108 0.000 1.331 87 D HN 0.585 nan 8.370 nan 0.000 0.432 88 T N 0.616 115.196 114.554 0.045 0.000 2.771 88 T HA 0.532 4.866 4.350 -0.027 0.000 0.291 88 T C -0.332 174.385 174.700 0.027 0.000 0.954 88 T CA -0.312 61.809 62.100 0.035 0.000 1.045 88 T CB 0.843 69.734 68.868 0.037 0.000 0.917 88 T HN 0.107 nan 8.240 nan 0.000 0.484 89 V N 3.174 123.117 119.914 0.047 0.000 2.531 89 V HA 0.535 4.639 4.120 -0.027 0.000 0.301 89 V C -0.083 176.081 176.094 0.117 0.000 1.034 89 V CA -0.695 61.630 62.300 0.043 0.000 0.865 89 V CB 2.154 33.996 31.823 0.031 0.000 0.995 89 V HN 0.858 nan 8.190 nan 0.000 0.424 90 S N 3.114 118.838 115.700 0.040 0.000 2.473 90 S HA 0.714 5.168 4.470 -0.027 0.000 0.307 90 S C -0.664 173.919 174.600 -0.028 0.000 1.094 90 S CA -0.447 57.789 58.200 0.060 0.000 1.070 90 S CB 1.742 64.967 63.200 0.041 0.000 1.019 90 S HN 0.469 nan 8.310 nan 0.000 0.480 91 V N 3.152 123.058 119.914 -0.012 0.000 2.357 91 V HA 0.563 4.667 4.120 -0.027 0.000 0.281 91 V C 0.860 176.995 176.094 0.070 0.000 1.015 91 V CA -0.025 62.234 62.300 -0.068 0.000 0.827 91 V CB 0.575 32.188 31.823 -0.350 0.000 1.018 91 V HN 1.206 nan 8.190 nan 0.000 0.432 92 G N 3.447 112.296 108.800 0.082 0.000 2.160 92 G HA2 0.028 3.972 3.960 -0.027 0.000 0.251 92 G HA3 0.028 3.972 3.960 -0.027 0.000 0.251 92 G C 1.123 176.096 174.900 0.121 0.000 1.008 92 G CA 0.688 45.863 45.100 0.125 0.000 0.724 92 G HN 2.189 nan 8.290 nan 0.000 0.514 93 G N -1.982 106.873 108.800 0.093 0.000 2.194 93 G HA2 -0.003 3.941 3.960 -0.027 0.000 0.236 93 G HA3 -0.003 3.941 3.960 -0.027 0.000 0.236 93 G C 0.449 175.402 174.900 0.089 0.000 0.987 93 G CA 0.394 45.542 45.100 0.080 0.000 0.635 93 G HN 1.821 nan 8.290 nan 0.000 0.520 94 L N 3.220 124.515 121.223 0.119 0.000 2.325 94 L HA 0.678 5.002 4.340 -0.027 0.000 0.284 94 L C 0.295 177.235 176.870 0.118 0.000 1.089 94 L CA 0.171 55.079 54.840 0.114 0.000 0.836 94 L CB 0.743 42.886 42.059 0.140 0.000 1.184 94 L HN 0.104 nan 8.230 nan 0.000 0.444 95 T N 4.612 119.203 114.554 0.062 0.000 2.829 95 T HA 0.609 4.943 4.350 -0.027 0.000 0.282 95 T C -0.600 174.097 174.700 -0.006 0.000 0.990 95 T CA -0.398 61.734 62.100 0.054 0.000 1.028 95 T CB 1.395 70.284 68.868 0.035 0.000 0.951 95 T HN 0.345 nan 8.240 nan 0.000 0.460 96 V N 3.765 123.688 119.914 0.015 0.000 2.525 96 V HA 0.524 4.628 4.120 -0.027 0.000 0.299 96 V C 0.419 176.503 176.094 -0.016 0.000 1.034 96 V CA -0.989 61.267 62.300 -0.074 0.000 0.863 96 V CB 1.866 33.535 31.823 -0.258 0.000 0.999 96 V HN 1.096 nan 8.190 nan 0.000 0.423 97 T N 0.646 115.182 114.554 -0.030 0.000 2.929 97 T HA 0.617 4.951 4.350 -0.027 0.000 0.284 97 T C 0.954 175.646 174.700 -0.013 0.000 1.014 97 T CA 0.234 62.329 62.100 -0.007 0.000 1.051 97 T CB 1.555 70.420 68.868 -0.005 0.000 1.028 97 T HN 1.977 nan 8.240 nan 0.000 0.485 98 G N 1.359 110.161 108.800 0.004 0.000 2.305 98 G HA2 -0.255 3.689 3.960 -0.027 0.000 0.287 98 G HA3 -0.255 3.689 3.960 -0.027 0.000 0.287 98 G C -0.071 174.826 174.900 -0.005 0.000 1.036 98 G CA 0.500 45.603 45.100 0.005 0.000 0.887 98 G HN 1.124 nan 8.290 nan 0.000 0.505 99 Q N 0.206 120.006 119.800 -0.000 0.000 2.313 99 Q HA 0.619 4.944 4.340 -0.027 0.000 0.266 99 Q C 0.677 176.672 176.000 -0.007 0.000 0.989 99 Q CA 0.430 56.231 55.803 -0.003 0.000 0.890 99 Q CB 0.736 29.493 28.738 0.031 0.000 1.200 99 Q HN 1.248 nan 8.270 nan 0.000 0.396 100 A N 4.328 127.136 122.820 -0.019 0.000 2.537 100 A HA 0.349 4.653 4.320 -0.027 0.000 0.260 100 A C -0.672 176.873 177.584 -0.065 0.000 1.082 100 A CA -0.261 51.759 52.037 -0.028 0.000 0.765 100 A CB -0.026 18.949 19.000 -0.042 0.000 1.019 100 A HN 0.557 nan 8.150 nan 0.000 0.507 101 V N 4.684 124.571 119.914 -0.045 0.000 2.350 101 V HA 0.211 4.315 4.120 -0.027 0.000 0.285 101 V C -0.032 176.031 176.094 -0.051 0.000 1.014 101 V CA -0.477 61.752 62.300 -0.118 0.000 0.831 101 V CB 1.185 32.871 31.823 -0.228 0.000 1.000 101 V HN 0.948 nan 8.190 nan 0.000 0.433 102 E N 2.752 122.835 120.200 -0.194 0.000 2.089 102 E HA 0.311 4.646 4.350 -0.027 0.000 0.284 102 E C 0.004 176.619 176.600 0.024 0.000 1.023 102 E CA -0.118 56.088 56.400 -0.322 0.000 0.819 102 E CB 1.371 30.355 29.700 -1.194 0.000 1.076 102 E HN 0.623 nan 8.360 nan 0.000 0.396 103 S N 2.754 118.695 115.700 0.402 0.000 2.465 103 S HA 0.412 4.866 4.470 -0.027 0.000 0.279 103 S C 0.028 174.979 174.600 0.585 0.000 1.201 103 S CA -0.791 57.697 58.200 0.480 0.000 1.053 103 S CB 0.719 64.226 63.200 0.512 0.000 0.953 103 S HN 0.539 nan 8.310 nan 0.000 0.488 104 A N 4.791 127.893 122.820 0.469 0.000 2.451 104 A HA 0.336 4.640 4.320 -0.027 0.000 0.266 104 A C 0.952 178.555 177.584 0.032 0.000 1.119 104 A CA -0.325 51.830 52.037 0.197 0.000 0.786 104 A CB 0.080 19.050 19.000 -0.051 0.000 1.061 104 A HN 1.020 nan 8.150 nan 0.000 0.503 105 K N 0.882 121.234 120.400 -0.080 0.000 2.262 105 K HA 0.091 4.395 4.320 -0.027 0.000 0.200 105 K C 0.412 176.936 176.600 -0.126 0.000 1.049 105 K CA 0.941 57.184 56.287 -0.072 0.000 0.979 105 K CB 0.203 32.652 32.500 -0.085 0.000 0.773 105 K HN 0.624 nan 8.250 nan 0.000 0.474 106 K N 0.635 120.890 120.400 -0.241 0.000 2.468 106 K HA 0.414 4.718 4.320 -0.027 0.000 0.252 106 K C -1.796 174.617 176.600 -0.311 0.000 0.932 106 K CA -0.595 55.553 56.287 -0.232 0.000 0.794 106 K CB 2.573 34.929 32.500 -0.239 0.000 1.241 106 K HN -0.257 nan 8.250 nan 0.000 0.428 107 V N 1.344 121.150 119.914 -0.179 0.000 2.932 107 V HA 0.226 4.330 4.120 -0.027 0.000 0.307 107 V C -0.259 175.891 176.094 0.093 0.000 1.147 107 V CA -0.756 61.470 62.300 -0.123 0.000 0.951 107 V CB 2.339 34.033 31.823 -0.216 0.000 1.031 107 V HN 0.828 nan 8.190 nan 0.000 0.426 108 S N 1.906 117.752 115.700 0.242 0.000 2.584 108 S HA 0.150 4.605 4.470 -0.027 0.000 0.270 108 S C 1.537 176.270 174.600 0.222 0.000 1.346 108 S CA 0.318 58.647 58.200 0.216 0.000 1.018 108 S CB 1.193 64.536 63.200 0.238 0.000 0.899 108 S HN 0.939 nan 8.310 nan 0.000 0.542 109 S N 2.613 118.389 115.700 0.127 0.000 2.407 109 S HA -0.250 4.205 4.470 -0.027 0.000 0.244 109 S C 2.264 176.910 174.600 0.076 0.000 1.077 109 S CA 2.001 60.256 58.200 0.093 0.000 1.159 109 S CB -1.057 62.171 63.200 0.046 0.000 1.045 109 S HN 0.872 nan 8.310 nan 0.000 0.438 110 S N 0.671 116.365 115.700 -0.010 0.000 2.374 110 S HA -0.155 4.299 4.470 -0.027 0.000 0.227 110 S C 1.589 176.121 174.600 -0.113 0.000 1.037 110 S CA 1.492 59.604 58.200 -0.146 0.000 1.024 110 S CB -0.536 62.462 63.200 -0.336 0.000 0.861 110 S HN 0.421 nan 8.310 nan 0.000 0.456 111 F N 1.520 121.598 119.950 0.214 0.000 2.270 111 F HA 0.141 4.652 4.527 -0.027 0.000 0.295 111 F C 2.887 178.910 175.800 0.371 0.000 1.087 111 F CA 1.309 59.517 58.000 0.348 0.000 1.365 111 F CB -1.187 38.106 39.000 0.489 0.000 1.056 111 F HN 0.169 nan 8.300 nan 0.000 0.506 112 T N -0.857 113.985 114.554 0.480 0.000 2.915 112 T HA -0.158 4.177 4.350 -0.027 0.000 0.269 112 T C 1.864 176.664 174.700 0.167 0.000 1.071 112 T CA 1.086 63.392 62.100 0.343 0.000 1.132 112 T CB -0.181 68.844 68.868 0.260 0.000 0.878 112 T HN 0.272 nan 8.240 nan 0.000 0.479 113 E N 0.705 120.986 120.200 0.134 0.000 2.216 113 E HA -0.055 4.279 4.350 -0.027 0.000 0.192 113 E C 0.254 176.880 176.600 0.044 0.000 0.988 113 E CA 0.494 56.932 56.400 0.062 0.000 0.834 113 E CB 0.196 29.916 29.700 0.033 0.000 0.772 113 E HN 0.355 nan 8.360 nan 0.000 0.479 114 D N 0.356 120.802 120.400 0.077 0.000 2.428 114 D HA 0.025 4.649 4.640 -0.027 0.000 0.221 114 D C 0.845 177.160 176.300 0.024 0.000 1.123 114 D CA -0.028 54.006 54.000 0.056 0.000 0.869 114 D CB 1.348 42.201 40.800 0.088 0.000 1.032 114 D HN 0.071 nan 8.370 nan 0.000 0.506 115 S N 0.899 116.588 115.700 -0.020 0.000 2.461 115 S HA -0.144 4.310 4.470 -0.027 0.000 0.228 115 S C 1.744 176.301 174.600 -0.071 0.000 1.005 115 S CA 0.977 59.137 58.200 -0.067 0.000 0.942 115 S CB -0.069 63.099 63.200 -0.054 0.000 0.776 115 S HN 0.467 nan 8.310 nan 0.000 0.514 116 T N -0.481 114.050 114.554 -0.039 0.000 3.081 116 T HA 0.381 4.715 4.350 -0.027 0.000 0.255 116 T C 0.542 175.225 174.700 -0.028 0.000 1.113 116 T CA -0.151 61.926 62.100 -0.038 0.000 1.082 116 T CB -0.550 68.298 68.868 -0.033 0.000 0.939 116 T HN 0.405 nan 8.240 nan 0.000 0.506 117 I N 2.446 123.014 120.570 -0.003 0.000 2.321 117 I HA 0.311 4.465 4.170 -0.027 0.000 0.291 117 I C 0.099 176.225 176.117 0.015 0.000 0.998 117 I CA -0.663 60.653 61.300 0.026 0.000 1.227 117 I CB 1.616 39.676 38.000 0.101 0.000 1.368 117 I HN -0.040 nan 8.210 nan 0.000 0.466 118 D N 4.750 125.145 120.400 -0.009 0.000 2.360 118 D HA 0.264 4.888 4.640 -0.027 0.000 0.210 118 D C 0.785 177.140 176.300 0.092 0.000 1.047 118 D CA 0.452 54.478 54.000 0.044 0.000 0.854 118 D CB 1.121 41.926 40.800 0.008 0.000 0.936 118 D HN 0.773 nan 8.370 nan 0.000 0.514 119 G N -0.294 108.402 108.800 -0.174 0.000 2.333 119 G HA2 0.347 4.291 3.960 -0.027 0.000 0.288 119 G HA3 0.347 4.291 3.960 -0.027 0.000 0.288 119 G C -2.121 172.340 174.900 -0.733 0.000 1.286 119 G CA -0.875 43.780 45.100 -0.743 0.000 0.865 119 G HN 0.005 nan 8.290 nan 0.000 0.506 120 L N -0.373 120.204 121.223 -1.076 0.000 2.354 120 L HA 0.817 5.141 4.340 -0.027 0.000 0.269 120 L C -0.535 176.047 176.870 -0.480 0.000 1.005 120 L CA -0.708 53.764 54.840 -0.614 0.000 0.819 120 L CB 2.014 43.752 42.059 -0.535 0.000 1.311 120 L HN 0.609 nan 8.230 nan 0.000 0.423 121 L N 1.777 122.776 121.223 -0.375 0.000 2.318 121 L HA 0.736 5.060 4.340 -0.027 0.000 0.277 121 L C 0.122 176.734 176.870 -0.430 0.000 1.008 121 L CA -0.121 54.415 54.840 -0.506 0.000 0.846 121 L CB 1.134 42.659 42.059 -0.890 0.000 1.220 121 L HN 0.654 nan 8.230 nan 0.000 0.423 122 G N 4.625 113.277 108.800 -0.247 0.000 2.372 122 G HA2 0.472 4.416 3.960 -0.027 0.000 0.283 122 G HA3 0.472 4.416 3.960 -0.027 0.000 0.283 122 G C 0.026 174.847 174.900 -0.132 0.000 1.177 122 G CA -0.380 44.660 45.100 -0.100 0.000 0.842 122 G HN 0.688 nan 8.290 nan 0.000 0.503 123 L N 1.690 122.855 121.223 -0.095 0.000 3.333 123 L HA 0.302 4.626 4.340 -0.027 0.000 0.299 123 L C 1.528 178.513 176.870 0.192 0.000 1.256 123 L CA -0.337 54.440 54.840 -0.105 0.000 1.037 123 L CB 0.220 41.971 42.059 -0.514 0.000 1.423 123 L HN 0.632 nan 8.230 nan 0.000 0.605 124 A N 0.038 123.001 122.820 0.237 0.000 2.267 124 A HA 0.485 4.789 4.320 -0.027 0.000 0.276 124 A C -0.242 177.338 177.584 -0.007 0.000 1.336 124 A CA -0.014 52.172 52.037 0.248 0.000 0.815 124 A CB 0.016 19.214 19.000 0.331 0.000 1.256 124 A HN 0.078 nan 8.150 nan 0.000 0.512 125 F N -0.884 119.106 119.950 0.066 0.000 2.382 125 F HA 0.289 4.800 4.527 -0.027 0.000 0.331 125 F C 1.730 177.532 175.800 0.004 0.000 1.121 125 F CA 0.371 58.373 58.000 0.005 0.000 1.183 125 F CB 1.077 40.002 39.000 -0.124 0.000 1.207 125 F HN 0.390 nan 8.300 nan 0.000 0.555 126 S N -0.330 115.483 115.700 0.189 0.000 2.481 126 S HA -0.124 4.330 4.470 -0.027 0.000 0.231 126 S C 2.082 176.716 174.600 0.057 0.000 0.996 126 S CA 1.185 59.441 58.200 0.092 0.000 0.942 126 S CB -0.527 62.712 63.200 0.065 0.000 0.768 126 S HN 0.865 nan 8.310 nan 0.000 0.520 127 T N 0.489 115.076 114.554 0.055 0.000 2.977 127 T HA 0.065 4.399 4.350 -0.027 0.000 0.271 127 T C 1.425 176.117 174.700 -0.013 0.000 1.105 127 T CA 0.748 62.850 62.100 0.004 0.000 1.116 127 T CB -0.391 68.459 68.868 -0.030 0.000 0.878 127 T HN 0.330 nan 8.240 nan 0.000 0.509 128 L N 0.321 121.540 121.223 -0.006 0.000 2.446 128 L HA 0.255 4.579 4.340 -0.027 0.000 0.219 128 L C 1.243 178.121 176.870 0.013 0.000 1.116 128 L CA -0.316 54.510 54.840 -0.024 0.000 0.844 128 L CB -0.642 41.392 42.059 -0.043 0.000 0.970 128 L HN 0.274 nan 8.230 nan 0.000 0.457 129 N N -0.396 118.319 118.700 0.025 0.000 2.345 129 N HA -0.113 4.612 4.740 -0.027 0.000 0.243 129 N C 0.801 176.330 175.510 0.032 0.000 1.246 129 N CA 0.748 53.816 53.050 0.029 0.000 0.863 129 N CB 0.807 39.305 38.487 0.018 0.000 1.096 129 N HN -0.162 nan 8.380 nan 0.000 0.446 130 T N 1.389 115.974 114.554 0.052 0.000 3.010 130 T HA 0.143 4.477 4.350 -0.027 0.000 0.257 130 T C -0.065 174.696 174.700 0.102 0.000 1.020 130 T CA -0.302 61.846 62.100 0.079 0.000 0.938 130 T CB 0.243 69.187 68.868 0.127 0.000 1.049 130 T HN 0.219 nan 8.240 nan 0.000 0.522 131 V N 3.174 123.141 119.914 0.088 0.000 2.637 131 V HA 0.431 4.535 4.120 -0.027 0.000 0.296 131 V C 0.418 176.548 176.094 0.060 0.000 1.046 131 V CA -0.074 62.286 62.300 0.100 0.000 1.066 131 V CB 1.157 33.013 31.823 0.054 0.000 0.968 131 V HN 0.510 nan 8.190 nan 0.000 0.483 132 S N 5.971 121.707 115.700 0.060 0.000 2.704 132 S HA 0.625 5.079 4.470 -0.027 0.000 0.296 132 S C -2.834 171.780 174.600 0.023 0.000 1.138 132 S CA -1.663 56.555 58.200 0.031 0.000 0.875 132 S CB 2.268 65.481 63.200 0.022 0.000 1.151 132 S HN 0.476 nan 8.310 nan 0.000 0.500 133 P HA 0.195 nan 4.420 nan 0.000 0.246 133 P C -0.842 176.460 177.300 0.004 0.000 1.675 133 P CA 0.559 63.662 63.100 0.005 0.000 0.908 133 P CB -0.780 30.919 31.700 -0.001 0.000 1.890 134 Q N 0.145 119.948 119.800 0.005 0.000 2.359 134 Q HA 0.315 4.639 4.340 -0.027 0.000 0.274 134 Q C -0.873 175.128 176.000 0.001 0.000 1.074 134 Q CA -0.733 55.074 55.803 0.007 0.000 0.810 134 Q CB 1.644 30.385 28.738 0.005 0.000 1.342 134 Q HN -0.018 nan 8.270 nan 0.000 0.427 135 Q N 1.543 121.342 119.800 -0.000 0.000 2.195 135 Q HA 0.512 4.836 4.340 -0.027 0.000 0.250 135 Q C -0.985 175.011 176.000 -0.007 0.000 0.988 135 Q CA -0.430 55.368 55.803 -0.009 0.000 0.911 135 Q CB 1.633 30.359 28.738 -0.019 0.000 1.258 135 Q HN 0.538 nan 8.270 nan 0.000 0.475 136 K N 0.159 120.551 120.400 -0.014 0.000 2.185 136 K HA 0.452 4.756 4.320 -0.027 0.000 0.240 136 K C 0.018 176.612 176.600 -0.010 0.000 0.983 136 K CA -0.580 55.701 56.287 -0.009 0.000 0.873 136 K CB 1.105 33.590 32.500 -0.025 0.000 1.118 136 K HN 0.694 nan 8.250 nan 0.000 0.441 137 T N -1.822 112.737 114.554 0.009 0.000 2.899 137 T HA 0.116 4.450 4.350 -0.027 0.000 0.284 137 T C 1.035 175.753 174.700 0.029 0.000 1.004 137 T CA -0.605 61.512 62.100 0.028 0.000 1.043 137 T CB 0.400 69.308 68.868 0.068 0.000 1.013 137 T HN 0.547 nan 8.240 nan 0.000 0.518 138 F N 1.437 121.316 119.950 -0.118 0.000 2.115 138 F HA -0.108 4.403 4.527 -0.027 0.000 0.300 138 F C 1.769 177.531 175.800 -0.063 0.000 1.092 138 F CA 1.717 59.627 58.000 -0.150 0.000 1.245 138 F CB -0.439 38.397 39.000 -0.274 0.000 0.995 138 F HN 0.750 nan 8.300 nan 0.000 0.481 139 F N 0.702 120.620 119.950 -0.052 0.000 2.171 139 F HA -0.215 4.297 4.527 -0.025 0.000 0.300 139 F C 1.995 177.765 175.800 -0.049 0.000 1.090 139 F CA 1.460 59.441 58.000 -0.031 0.000 1.293 139 F CB -0.276 38.790 39.000 0.110 0.000 1.013 139 F HN -0.073 nan 8.300 nan 0.000 0.486 140 D N 0.150 120.442 120.400 -0.180 0.000 2.183 140 D HA -0.143 4.481 4.640 -0.027 0.000 0.203 140 D C 1.600 177.749 176.300 -0.252 0.000 0.969 140 D CA 1.148 54.993 54.000 -0.258 0.000 0.842 140 D CB -0.466 40.278 40.800 -0.094 0.000 0.957 140 D HN 0.406 nan 8.370 nan 0.000 0.484 141 N N -0.525 118.026 118.700 -0.248 0.000 2.494 141 N HA 0.023 4.747 4.740 -0.027 0.000 0.182 141 N C 1.310 176.629 175.510 -0.319 0.000 1.076 141 N CA 0.515 53.414 53.050 -0.252 0.000 0.908 141 N CB 0.348 38.686 38.487 -0.248 0.000 0.967 141 N HN 0.066 nan 8.380 nan 0.000 0.449 142 A N 0.368 122.950 122.820 -0.397 0.000 2.035 142 A HA 0.100 4.404 4.320 -0.027 0.000 0.208 142 A C 1.791 179.264 177.584 -0.184 0.000 1.206 142 A CA 0.203 52.039 52.037 -0.335 0.000 0.773 142 A CB -0.015 18.725 19.000 -0.432 0.000 0.878 142 A HN -0.005 nan 8.150 nan 0.000 0.469 143 K N 0.364 120.600 120.400 -0.272 0.000 2.067 143 K HA -0.329 3.975 4.320 -0.027 0.000 0.226 143 K C 2.019 178.571 176.600 -0.079 0.000 1.046 143 K CA 2.500 58.641 56.287 -0.244 0.000 0.967 143 K CB -0.434 31.881 32.500 -0.308 0.000 0.749 143 K HN 0.455 nan 8.250 nan 0.000 0.456 144 A N -0.602 122.164 122.820 -0.090 0.000 1.933 144 A HA -0.134 4.171 4.320 -0.027 0.000 0.218 144 A C 2.205 179.776 177.584 -0.022 0.000 1.175 144 A CA 2.165 54.174 52.037 -0.046 0.000 0.628 144 A CB -0.521 18.445 19.000 -0.056 0.000 0.814 144 A HN 0.337 nan 8.150 nan 0.000 0.444 145 S N -0.820 114.860 115.700 -0.033 0.000 2.461 145 S HA 0.196 4.650 4.470 -0.027 0.000 0.228 145 S C 0.714 175.332 174.600 0.030 0.000 1.005 145 S CA -0.103 58.090 58.200 -0.012 0.000 0.942 145 S CB -0.383 62.794 63.200 -0.038 0.000 0.776 145 S HN 0.449 nan 8.310 nan 0.000 0.514 146 L N 1.987 123.244 121.223 0.056 0.000 2.461 146 L HA 0.083 4.407 4.340 -0.027 0.000 0.272 146 L C 1.201 178.145 176.870 0.123 0.000 1.197 146 L CA -0.623 54.296 54.840 0.132 0.000 0.836 146 L CB 0.368 42.556 42.059 0.215 0.000 1.105 146 L HN 0.074 nan 8.230 nan 0.000 0.477 147 D N 0.452 120.940 120.400 0.147 0.000 2.103 147 D HA -0.101 4.523 4.640 -0.027 0.000 0.190 147 D C 0.336 176.723 176.300 0.145 0.000 0.997 147 D CA 1.469 55.549 54.000 0.133 0.000 0.833 147 D CB 0.121 41.007 40.800 0.143 0.000 0.961 147 D HN 0.407 nan 8.370 nan 0.000 0.447 148 S N 0.098 115.915 115.700 0.195 0.000 2.513 148 S HA 0.407 4.861 4.470 -0.027 0.000 0.299 148 S C -2.587 172.161 174.600 0.246 0.000 1.087 148 S CA -1.151 57.162 58.200 0.189 0.000 1.012 148 S CB 2.757 66.067 63.200 0.183 0.000 1.044 148 S HN 0.011 nan 8.310 nan 0.000 0.485 149 P HA 0.395 nan 4.420 nan 0.000 0.241 149 P C -1.079 176.560 177.300 0.566 0.000 1.780 149 P CA -0.148 63.141 63.100 0.315 0.000 1.111 149 P CB 0.179 31.981 31.700 0.169 0.000 1.852 150 V N 5.346 125.639 119.914 0.631 0.000 2.950 150 V HA 0.459 4.563 4.120 -0.027 0.000 0.295 150 V C -0.908 175.289 176.094 0.172 0.000 1.297 150 V CA -0.690 61.797 62.300 0.312 0.000 0.962 150 V CB 2.143 34.052 31.823 0.142 0.000 1.081 150 V HN 0.338 nan 8.190 nan 0.000 0.432 151 F N 2.351 122.096 119.950 -0.342 0.000 2.561 151 F HA 0.953 5.464 4.527 -0.026 0.000 0.321 151 F C 0.110 175.633 175.800 -0.463 0.000 1.065 151 F CA -0.567 57.088 58.000 -0.575 0.000 0.934 151 F CB 1.913 40.239 39.000 -1.123 0.000 1.215 151 F HN 0.499 nan 8.300 nan 0.000 0.471 152 T N -0.038 114.282 114.554 -0.389 0.000 2.940 152 T HA 0.855 5.189 4.350 -0.027 0.000 0.288 152 T C -0.690 173.776 174.700 -0.391 0.000 1.033 152 T CA -0.673 61.108 62.100 -0.532 0.000 1.033 152 T CB 1.581 70.020 68.868 -0.713 0.000 1.079 152 T HN 1.174 nan 8.240 nan 0.000 0.496 153 A N 1.300 123.844 122.820 -0.460 0.000 2.331 153 A HA 0.660 4.964 4.320 -0.027 0.000 0.320 153 A C -0.608 176.641 177.584 -0.558 0.000 1.138 153 A CA -0.651 51.066 52.037 -0.533 0.000 0.790 153 A CB 1.119 19.982 19.000 -0.227 0.000 1.206 153 A HN 0.836 nan 8.150 nan 0.000 0.470 154 D N 3.218 123.305 120.400 -0.520 0.000 2.656 154 D HA 0.261 4.886 4.640 -0.027 0.000 0.303 154 D C -0.575 175.565 176.300 -0.268 0.000 1.199 154 D CA -0.114 53.734 54.000 -0.253 0.000 0.797 154 D CB -0.024 40.741 40.800 -0.058 0.000 1.170 154 D HN 0.480 nan 8.370 nan 0.000 0.509 155 L N 0.800 121.830 121.223 -0.321 0.000 2.461 155 L HA 0.463 4.787 4.340 -0.027 0.000 0.272 155 L C 1.382 178.170 176.870 -0.138 0.000 1.197 155 L CA -0.250 54.350 54.840 -0.400 0.000 0.836 155 L CB 0.937 42.667 42.059 -0.548 0.000 1.105 155 L HN 0.218 nan 8.230 nan 0.000 0.477 156 G N 0.985 109.771 108.800 -0.024 0.000 2.434 156 G HA2 0.343 4.287 3.960 -0.027 0.000 0.330 156 G HA3 0.343 4.287 3.960 -0.027 0.000 0.330 156 G C -1.637 173.360 174.900 0.161 0.000 1.155 156 G CA -0.352 44.804 45.100 0.094 0.000 0.917 156 G HN 0.502 nan 8.290 nan 0.000 0.493 157 Y N 1.444 121.690 120.300 -0.090 0.000 2.425 157 Y HA 0.355 4.892 4.550 -0.023 0.000 0.347 157 Y C 0.419 176.230 175.900 -0.149 0.000 0.976 157 Y CA -0.552 57.352 58.100 -0.327 0.000 1.190 157 Y CB -0.067 37.888 38.460 -0.841 0.000 1.136 157 Y HN 0.786 nan 8.280 nan 0.000 0.517 158 H N 2.529 121.277 119.070 -0.536 0.000 2.770 158 H HA -0.092 4.450 4.556 -0.024 0.000 0.309 158 H C -0.432 174.772 175.328 -0.206 0.000 1.206 158 H CA 0.437 56.213 56.048 -0.453 0.000 1.147 158 H CB -1.534 27.829 29.762 -0.666 0.000 1.422 158 H HN 0.881 nan 8.280 nan 0.000 0.420 163 G N -0.802 108.012 108.800 0.024 0.000 2.846 163 G HA2 0.728 4.672 3.960 -0.027 0.000 0.299 163 G HA3 0.728 4.672 3.960 -0.027 0.000 0.299 163 G C -1.747 173.108 174.900 -0.076 0.000 1.242 163 G CA -0.458 44.616 45.100 -0.043 0.000 0.800 163 G HN 0.623 nan 8.290 nan 0.000 0.538 164 T N -0.120 114.336 114.554 -0.163 0.000 2.952 164 T HA 0.514 4.848 4.350 -0.027 0.000 0.305 164 T C -1.823 172.672 174.700 -0.340 0.000 1.064 164 T CA -0.191 61.832 62.100 -0.128 0.000 1.008 164 T CB 1.587 70.439 68.868 -0.027 0.000 1.078 164 T HN 0.327 nan 8.240 nan 0.000 0.459 165 Y N 2.085 122.322 120.300 -0.105 0.000 2.353 165 Y HA 0.412 4.948 4.550 -0.024 0.000 0.340 165 Y C 0.798 176.643 175.900 -0.091 0.000 0.972 165 Y CA -0.647 57.359 58.100 -0.156 0.000 1.157 165 Y CB 0.910 39.301 38.460 -0.116 0.000 1.157 165 Y HN 0.570 nan 8.280 nan 0.000 0.495 166 N N 3.334 121.972 118.700 -0.102 0.000 2.405 166 N HA 0.543 5.267 4.740 -0.027 0.000 0.299 166 N C -1.714 173.684 175.510 -0.186 0.000 1.075 166 N CA -0.661 52.343 53.050 -0.076 0.000 0.884 166 N CB 1.299 39.501 38.487 -0.475 0.000 1.194 166 N HN 0.315 nan 8.380 nan 0.000 0.491 167 F N 0.497 120.625 119.950 0.297 0.000 2.507 167 F HA 0.482 4.994 4.527 -0.025 0.000 0.328 167 F C 1.067 177.125 175.800 0.430 0.000 1.136 167 F CA -0.319 57.887 58.000 0.343 0.000 0.930 167 F CB 1.980 41.194 39.000 0.357 0.000 1.166 167 F HN 0.712 nan 8.300 nan 0.000 0.436 168 G N 2.728 111.845 108.800 0.529 0.000 2.201 168 G HA2 -0.217 3.727 3.960 -0.027 0.000 0.212 168 G HA3 -0.217 3.727 3.960 -0.027 0.000 0.212 168 G C -0.337 174.878 174.900 0.525 0.000 0.994 168 G CA 0.059 45.449 45.100 0.483 0.000 0.644 168 G HN 0.940 nan 8.290 nan 0.000 0.508 169 F N -1.559 118.501 119.950 0.183 0.000 2.693 169 F HA 0.786 5.298 4.527 -0.026 0.000 0.309 169 F C -1.172 174.725 175.800 0.161 0.000 1.129 169 F CA -1.960 56.133 58.000 0.154 0.000 0.948 169 F CB 0.857 39.941 39.000 0.140 0.000 1.315 169 F HN -0.054 nan 8.300 nan 0.000 0.447 170 I N 2.300 122.918 120.570 0.080 0.000 2.328 170 I HA 0.208 4.362 4.170 -0.027 0.000 0.287 170 I C -0.541 175.681 176.117 0.174 0.000 1.012 170 I CA -0.124 61.227 61.300 0.085 0.000 1.195 170 I CB 0.947 39.072 38.000 0.208 0.000 1.350 170 I HN 0.495 nan 8.210 nan 0.000 0.464 171 D N 4.847 125.303 120.400 0.094 0.000 2.383 171 D HA 0.007 4.632 4.640 -0.027 0.000 0.245 171 D C 1.398 177.689 176.300 -0.015 0.000 1.263 171 D CA 0.061 54.140 54.000 0.131 0.000 0.936 171 D CB 0.773 41.636 40.800 0.104 0.000 1.053 171 D HN 0.646 nan 8.370 nan 0.000 0.507 172 T N -0.218 114.328 114.554 -0.012 0.000 3.155 172 T HA -0.101 4.233 4.350 -0.027 0.000 0.264 172 T C 1.581 175.969 174.700 -0.520 0.000 1.160 172 T CA 0.664 62.601 62.100 -0.272 0.000 1.075 172 T CB -0.045 68.761 68.868 -0.103 0.000 0.921 172 T HN 0.185 nan 8.240 nan 0.000 0.533 173 T N 0.892 115.260 114.554 -0.310 0.000 3.054 173 T HA 0.401 4.735 4.350 -0.027 0.000 0.259 173 T C 2.102 176.609 174.700 -0.321 0.000 1.092 173 T CA 0.658 62.604 62.100 -0.256 0.000 1.121 173 T CB -0.259 68.549 68.868 -0.100 0.000 0.912 173 T HN 0.608 nan 8.240 nan 0.000 0.489 174 A N 0.357 122.928 122.820 -0.415 0.000 2.169 174 A HA 0.355 4.659 4.320 -0.027 0.000 0.210 174 A C 0.577 177.948 177.584 -0.355 0.000 1.168 174 A CA -0.011 51.844 52.037 -0.304 0.000 0.813 174 A CB -0.111 18.791 19.000 -0.162 0.000 0.861 174 A HN 0.629 nan 8.150 nan 0.000 0.481 175 Y N -3.026 116.925 120.300 -0.582 0.000 2.650 175 Y HA 0.796 5.329 4.550 -0.029 0.000 0.331 175 Y C -0.183 175.573 175.900 -0.241 0.000 1.082 175 Y CA -1.286 56.561 58.100 -0.422 0.000 1.171 175 Y CB 0.409 38.524 38.460 -0.575 0.000 1.326 175 Y HN -0.197 nan 8.280 nan 0.000 0.513 176 T N 1.479 116.038 114.554 0.007 0.000 2.888 176 T HA 0.566 4.900 4.350 -0.027 0.000 0.284 176 T C 0.434 175.179 174.700 0.074 0.000 1.017 176 T CA 0.415 62.492 62.100 -0.039 0.000 1.022 176 T CB 0.889 69.741 68.868 -0.028 0.000 1.013 176 T HN 1.386 nan 8.240 nan 0.000 0.465 177 G N 3.047 111.857 108.800 0.016 0.000 2.550 177 G HA2 -0.227 3.717 3.960 -0.027 0.000 0.277 177 G HA3 -0.227 3.717 3.960 -0.027 0.000 0.277 177 G C 0.035 175.028 174.900 0.154 0.000 1.190 177 G CA -0.030 45.100 45.100 0.050 0.000 0.971 177 G HN 0.862 nan 8.290 nan 0.000 0.559 178 S N -0.033 115.733 115.700 0.110 0.000 2.549 178 S HA 0.660 5.114 4.470 -0.027 0.000 0.297 178 S C 0.490 175.085 174.600 -0.008 0.000 1.115 178 S CA -0.485 57.771 58.200 0.094 0.000 1.059 178 S CB 1.148 64.376 63.200 0.047 0.000 1.046 178 S HN 0.589 nan 8.310 nan 0.000 0.506 179 I N 2.625 123.138 120.570 -0.094 0.000 2.371 179 I HA 0.185 4.339 4.170 -0.027 0.000 0.290 179 I C 0.090 176.087 176.117 -0.200 0.000 1.028 179 I CA -0.128 60.988 61.300 -0.306 0.000 1.345 179 I CB 1.015 38.733 38.000 -0.471 0.000 1.407 179 I HN 0.417 nan 8.210 nan 0.000 0.501 180 T N 6.175 120.593 114.554 -0.227 0.000 2.733 180 T HA 0.368 4.702 4.350 -0.027 0.000 0.294 180 T C -0.499 174.088 174.700 -0.189 0.000 0.956 180 T CA -0.245 61.793 62.100 -0.103 0.000 0.987 180 T CB 0.048 68.892 68.868 -0.041 0.000 0.920 180 T HN 0.165 nan 8.240 nan 0.000 0.470 181 Y N 1.738 122.015 120.300 -0.039 0.000 2.308 181 Y HA 0.538 5.072 4.550 -0.025 0.000 0.329 181 Y C 1.075 176.979 175.900 0.007 0.000 1.111 181 Y CA -0.309 57.760 58.100 -0.053 0.000 1.179 181 Y CB 1.632 40.062 38.460 -0.050 0.000 1.201 181 Y HN 0.480 nan 8.280 nan 0.000 0.483 182 T N 1.622 116.263 114.554 0.145 0.000 2.903 182 T HA 0.757 5.091 4.350 -0.027 0.000 0.299 182 T C -0.142 174.680 174.700 0.204 0.000 1.093 182 T CA -0.488 61.721 62.100 0.182 0.000 1.002 182 T CB 0.778 69.785 68.868 0.232 0.000 1.127 182 T HN 0.830 nan 8.240 nan 0.000 0.488 183 A N 1.989 124.938 122.820 0.215 0.000 2.262 183 A HA 0.710 5.015 4.320 -0.027 0.000 0.275 183 A C 0.409 178.140 177.584 0.245 0.000 1.402 183 A CA 0.065 52.218 52.037 0.193 0.000 0.817 183 A CB -0.369 18.721 19.000 0.150 0.000 1.271 183 A HN 1.184 nan 8.150 nan 0.000 0.520 184 S N -2.490 113.276 115.700 0.110 0.000 2.614 184 S HA 0.431 4.885 4.470 -0.027 0.000 0.275 184 S C 0.087 174.631 174.600 -0.093 0.000 1.161 184 S CA 0.233 58.442 58.200 0.014 0.000 0.969 184 S CB 1.116 64.348 63.200 0.053 0.000 1.059 184 S HN 1.399 nan 8.310 nan 0.000 0.482 185 T N 1.596 115.988 114.554 -0.270 0.000 3.086 185 T HA 0.260 4.594 4.350 -0.027 0.000 0.250 185 T C 1.333 175.820 174.700 -0.356 0.000 1.074 185 T CA 0.004 61.750 62.100 -0.590 0.000 0.988 185 T CB -0.098 68.252 68.868 -0.863 0.000 0.988 185 T HN 0.595 nan 8.240 nan 0.000 0.530 186 K N 1.302 121.595 120.400 -0.178 0.000 2.147 186 K HA -0.033 4.271 4.320 -0.027 0.000 0.205 186 K C 2.228 178.769 176.600 -0.099 0.000 1.049 186 K CA 1.292 57.509 56.287 -0.116 0.000 0.936 186 K CB 0.009 32.477 32.500 -0.054 0.000 0.722 186 K HN 0.448 nan 8.250 nan 0.000 0.446 187 Q N -1.618 118.141 119.800 -0.068 0.000 2.356 187 Q HA 0.129 4.453 4.340 -0.027 0.000 0.205 187 Q C 0.520 176.341 176.000 -0.298 0.000 0.901 187 Q CA 0.560 56.309 55.803 -0.090 0.000 0.938 187 Q CB 1.270 30.059 28.738 0.085 0.000 1.081 187 Q HN 0.524 nan 8.270 nan 0.000 0.517 188 G N 0.791 109.433 108.800 -0.263 0.000 2.134 188 G HA2 -0.228 3.716 3.960 -0.027 0.000 0.209 188 G HA3 -0.228 3.716 3.960 -0.027 0.000 0.209 188 G C -0.242 174.619 174.900 -0.065 0.000 0.993 188 G CA -0.444 44.517 45.100 -0.232 0.000 0.669 188 G HN 0.247 nan 8.290 nan 0.000 0.519 189 F N -1.348 118.749 119.950 0.244 0.000 2.483 189 F HA 0.618 5.129 4.527 -0.026 0.000 0.329 189 F C 0.555 176.590 175.800 0.393 0.000 1.064 189 F CA -1.513 56.692 58.000 0.341 0.000 0.986 189 F CB 0.945 40.122 39.000 0.295 0.000 1.218 189 F HN 0.027 nan 8.300 nan 0.000 0.484 190 W N 2.312 124.079 121.300 0.779 0.000 1.539 190 W HA 0.133 4.778 4.660 -0.025 0.000 0.502 190 W C 0.136 176.986 176.519 0.552 0.000 0.689 190 W CA -0.046 57.687 57.345 0.646 0.000 2.088 190 W CB -0.373 29.419 29.460 0.554 0.000 1.686 190 W HN 0.269 nan 8.180 nan 0.000 0.211 191 E N 3.702 124.257 120.200 0.591 0.000 2.146 191 E HA 0.167 4.501 4.350 -0.027 0.000 0.282 191 E C -0.145 176.736 176.600 0.469 0.000 0.989 191 E CA -0.629 56.061 56.400 0.484 0.000 0.799 191 E CB 0.844 30.759 29.700 0.358 0.000 1.088 191 E HN 0.348 nan 8.360 nan 0.000 0.397 192 W N 2.546 123.950 121.300 0.175 0.000 3.205 192 W HA 0.593 5.236 4.660 -0.028 0.000 0.336 192 W C -1.549 175.012 176.519 0.070 0.000 1.171 192 W CA -1.152 56.264 57.345 0.119 0.000 1.035 192 W CB 0.497 30.027 29.460 0.118 0.000 1.500 192 W HN 0.208 nan 8.180 nan 0.000 0.602 193 T N 1.983 116.499 114.554 -0.063 0.000 2.890 193 T HA 0.315 4.649 4.350 -0.027 0.000 0.295 193 T C -0.470 173.982 174.700 -0.413 0.000 0.993 193 T CA -0.239 61.669 62.100 -0.320 0.000 0.979 193 T CB 1.441 70.283 68.868 -0.044 0.000 0.967 193 T HN 0.543 nan 8.240 nan 0.000 0.441 194 S N 1.611 116.870 115.700 -0.735 0.000 2.616 194 S HA 0.435 4.889 4.470 -0.027 0.000 0.277 194 S C 1.339 175.929 174.600 -0.016 0.000 1.234 194 S CA -0.316 57.636 58.200 -0.414 0.000 1.028 194 S CB 0.858 63.761 63.200 -0.496 0.000 0.988 194 S HN 0.799 nan 8.310 nan 0.000 0.522 195 T N 0.382 115.035 114.554 0.165 0.000 3.069 195 T HA 0.585 4.919 4.350 -0.027 0.000 0.252 195 T C 0.882 175.737 174.700 0.258 0.000 1.053 195 T CA 0.251 62.472 62.100 0.201 0.000 0.964 195 T CB -0.192 68.814 68.868 0.231 0.000 1.005 195 T HN 1.247 nan 8.240 nan 0.000 0.532 196 G N 0.721 109.652 108.800 0.218 0.000 2.351 196 G HA2 0.432 4.376 3.960 -0.027 0.000 0.279 196 G HA3 0.432 4.376 3.960 -0.027 0.000 0.279 196 G C -2.089 172.674 174.900 -0.228 0.000 1.297 196 G CA -0.443 44.545 45.100 -0.185 0.000 0.886 196 G HN 0.810 nan 8.290 nan 0.000 0.493 197 Y N -2.042 117.661 120.300 -0.996 0.000 2.604 197 Y HA 0.876 5.409 4.550 -0.027 0.000 0.331 197 Y C -0.496 174.995 175.900 -0.681 0.000 1.158 197 Y CA -0.980 56.751 58.100 -0.616 0.000 1.056 197 Y CB 1.093 39.377 38.460 -0.295 0.000 1.330 197 Y HN 1.782 nan 8.280 nan 0.000 0.457 198 A N 1.650 124.209 122.820 -0.435 0.000 2.454 198 A HA 0.825 5.129 4.320 -0.027 0.000 0.302 198 A C -1.859 175.585 177.584 -0.234 0.000 1.079 198 A CA -0.931 50.921 52.037 -0.308 0.000 0.731 198 A CB 1.727 20.671 19.000 -0.094 0.000 1.299 198 A HN 0.895 nan 8.150 nan 0.000 0.413 199 V N 2.455 122.336 119.914 -0.055 0.000 2.357 199 V HA 0.615 4.719 4.120 -0.027 0.000 0.284 199 V C 1.178 177.262 176.094 -0.017 0.000 1.018 199 V CA 0.689 63.025 62.300 0.061 0.000 0.841 199 V CB 0.002 31.919 31.823 0.156 0.000 0.991 199 V HN 2.138 nan 8.190 nan 0.000 0.437 200 G N 5.434 114.227 108.800 -0.012 0.000 2.611 200 G HA2 -0.293 3.651 3.960 -0.027 0.000 0.301 200 G HA3 -0.293 3.651 3.960 -0.027 0.000 0.301 200 G C 0.805 175.671 174.900 -0.057 0.000 1.233 200 G CA 0.425 45.498 45.100 -0.045 0.000 0.993 200 G HN 0.781 nan 8.290 nan 0.000 0.553 201 S N 1.861 117.528 115.700 -0.055 0.000 2.622 201 S HA 0.453 4.907 4.470 -0.027 0.000 0.236 201 S C 1.494 176.064 174.600 -0.050 0.000 0.956 201 S CA 0.948 59.117 58.200 -0.053 0.000 0.971 201 S CB 0.009 63.180 63.200 -0.048 0.000 0.782 201 S HN 1.080 nan 8.310 nan 0.000 0.468 202 G N 1.065 109.832 108.800 -0.054 0.000 3.197 202 G HA2 0.436 4.380 3.960 -0.027 0.000 0.167 202 G HA3 0.436 4.380 3.960 -0.027 0.000 0.167 202 G C -0.089 174.776 174.900 -0.057 0.000 1.914 202 G CA 0.069 45.135 45.100 -0.056 0.000 0.956 202 G HN 0.412 nan 8.290 nan 0.000 0.480 203 F N -1.189 118.641 119.950 -0.200 0.000 2.979 203 F HA 0.660 5.172 4.527 -0.026 0.000 0.370 203 F C -0.800 174.825 175.800 -0.292 0.000 1.320 203 F CA -0.927 56.916 58.000 -0.263 0.000 1.095 203 F CB 1.743 40.630 39.000 -0.189 0.000 1.553 203 F HN 0.235 nan 8.300 nan 0.000 0.493 204 S N 1.211 116.749 115.700 -0.269 0.000 2.673 204 S HA 0.470 4.924 4.470 -0.027 0.000 0.256 204 S C -1.103 173.464 174.600 -0.055 0.000 1.141 204 S CA -0.542 57.632 58.200 -0.043 0.000 1.109 204 S CB 1.178 64.446 63.200 0.114 0.000 1.101 204 S HN 0.681 nan 8.310 nan 0.000 0.471 205 T N 1.753 116.284 114.554 -0.038 0.000 3.032 205 T HA 0.420 4.754 4.350 -0.027 0.000 0.312 205 T C -0.724 174.004 174.700 0.046 0.000 1.078 205 T CA -0.382 61.733 62.100 0.026 0.000 1.028 205 T CB 1.055 69.963 68.868 0.066 0.000 1.091 205 T HN 0.338 nan 8.240 nan 0.000 0.457 206 S N 4.644 120.365 115.700 0.036 0.000 2.498 206 S HA 0.407 4.861 4.470 -0.027 0.000 0.281 206 S C 0.169 174.767 174.600 -0.004 0.000 1.265 206 S CA -0.248 57.962 58.200 0.017 0.000 1.071 206 S CB -0.403 62.806 63.200 0.014 0.000 0.894 206 S HN 0.532 nan 8.310 nan 0.000 0.491 212 G N 1.519 110.247 108.800 -0.120 0.000 2.634 212 G HA2 0.598 4.542 3.960 -0.027 0.000 0.309 212 G HA3 0.598 4.542 3.960 -0.027 0.000 0.309 212 G C -0.949 174.052 174.900 0.167 0.000 1.299 212 G CA -0.688 44.462 45.100 0.084 0.000 0.798 212 G HN 0.597 nan 8.290 nan 0.000 0.490 213 I N -1.813 118.933 120.570 0.293 0.000 2.404 213 I HA 0.796 4.950 4.170 -0.027 0.000 0.293 213 I C 0.317 176.749 176.117 0.526 0.000 0.992 213 I CA -1.125 60.401 61.300 0.376 0.000 1.149 213 I CB 2.056 40.123 38.000 0.112 0.000 1.315 213 I HN 0.667 nan 8.210 nan 0.000 0.446 214 A N 4.407 127.601 122.820 0.623 0.000 2.476 214 A HA 0.220 4.524 4.320 -0.027 0.000 0.275 214 A C -0.403 177.472 177.584 0.485 0.000 1.133 214 A CA 0.198 52.555 52.037 0.533 0.000 0.797 214 A CB -0.271 18.974 19.000 0.409 0.000 1.081 214 A HN 0.767 nan 8.150 nan 0.000 0.510 215 D N 2.639 123.275 120.400 0.392 0.000 2.358 215 D HA 0.200 4.824 4.640 -0.027 0.000 0.253 215 D C 1.200 177.667 176.300 0.278 0.000 1.288 215 D CA 0.265 54.453 54.000 0.312 0.000 0.950 215 D CB 0.886 41.829 40.800 0.238 0.000 1.197 215 D HN 0.461 nan 8.370 nan 0.000 0.550 216 T N -0.378 114.329 114.554 0.254 0.000 3.113 216 T HA 0.058 4.392 4.350 -0.027 0.000 0.263 216 T C 1.691 176.536 174.700 0.241 0.000 1.143 216 T CA 0.678 62.920 62.100 0.236 0.000 1.090 216 T CB 0.105 69.110 68.868 0.229 0.000 0.922 216 T HN 0.292 nan 8.240 nan 0.000 0.521 217 G N 0.461 109.395 108.800 0.222 0.000 2.813 217 G HA2 0.203 4.147 3.960 -0.027 0.000 0.209 217 G HA3 0.203 4.147 3.960 -0.027 0.000 0.209 217 G C 0.384 175.399 174.900 0.191 0.000 1.150 217 G CA -0.014 45.205 45.100 0.198 0.000 0.785 217 G HN 0.506 nan 8.290 nan 0.000 0.535 218 T N 0.170 114.852 114.554 0.213 0.000 2.823 218 T HA 0.385 4.719 4.350 -0.027 0.000 0.279 218 T C 1.332 176.172 174.700 0.233 0.000 0.998 218 T CA -0.375 61.854 62.100 0.215 0.000 0.994 218 T CB 1.932 70.938 68.868 0.230 0.000 0.960 218 T HN -0.018 nan 8.240 nan 0.000 0.448 219 T N 2.976 117.655 114.554 0.208 0.000 2.770 219 T HA 0.115 4.449 4.350 -0.027 0.000 0.263 219 T C 0.967 175.739 174.700 0.121 0.000 1.039 219 T CA 0.945 63.163 62.100 0.196 0.000 1.142 219 T CB -0.080 68.859 68.868 0.119 0.000 0.868 219 T HN 0.316 nan 8.240 nan 0.000 0.435 220 L N 0.399 121.626 121.223 0.007 0.000 2.376 220 L HA 0.553 4.877 4.340 -0.027 0.000 0.267 220 L C -0.494 176.200 176.870 -0.295 0.000 1.035 220 L CA -1.297 53.374 54.840 -0.282 0.000 0.800 220 L CB 0.658 42.370 42.059 -0.577 0.000 1.290 220 L HN 0.096 nan 8.230 nan 0.000 0.462 221 L N 0.855 121.806 121.223 -0.454 0.000 2.265 221 L HA 0.325 4.649 4.340 -0.027 0.000 0.288 221 L C -1.253 175.193 176.870 -0.708 0.000 1.058 221 L CA 0.136 54.679 54.840 -0.494 0.000 0.809 221 L CB 0.146 41.904 42.059 -0.501 0.000 1.179 221 L HN 0.180 nan 8.230 nan 0.000 0.429 222 Y N 6.084 126.188 120.300 -0.328 0.000 2.356 222 Y HA 0.611 5.145 4.550 -0.025 0.000 0.334 222 Y C -0.429 175.272 175.900 -0.331 0.000 0.958 222 Y CA -0.599 57.344 58.100 -0.262 0.000 1.196 222 Y CB 1.288 39.656 38.460 -0.155 0.000 1.137 222 Y HN 0.404 nan 8.280 nan 0.000 0.485 223 L N 5.525 126.623 121.223 -0.208 0.000 2.309 223 L HA 0.686 5.010 4.340 -0.027 0.000 0.261 223 L C -2.426 174.352 176.870 -0.155 0.000 1.021 223 L CA -3.088 51.590 54.840 -0.269 0.000 0.823 223 L CB 2.001 43.799 42.059 -0.434 0.000 1.366 223 L HN 0.307 nan 8.230 nan 0.000 0.423 224 P HA 0.161 nan 4.420 nan 0.000 0.272 224 P C -0.109 177.150 177.300 -0.068 0.000 1.240 224 P CA -0.065 62.989 63.100 -0.077 0.000 0.791 224 P CB 0.567 32.224 31.700 -0.071 0.000 0.978 225 A N 1.470 124.282 122.820 -0.012 0.000 1.908 225 A HA -0.196 4.108 4.320 -0.027 0.000 0.218 225 A C 1.996 179.588 177.584 0.014 0.000 1.181 225 A CA 2.654 54.709 52.037 0.030 0.000 0.627 225 A CB -2.195 16.838 19.000 0.054 0.000 0.818 225 A HN 0.661 nan 8.150 nan 0.000 0.445 226 T N -2.011 112.539 114.554 -0.007 0.000 2.665 226 T HA -0.175 4.159 4.350 -0.027 0.000 0.268 226 T C 1.699 176.365 174.700 -0.056 0.000 1.035 226 T CA 1.847 63.943 62.100 -0.006 0.000 1.151 226 T CB -0.947 67.923 68.868 0.003 0.000 0.862 226 T HN 0.101 nan 8.240 nan 0.000 0.438 227 V N 1.103 120.914 119.914 -0.171 0.000 2.323 227 V HA -0.071 4.033 4.120 -0.027 0.000 0.244 227 V C 2.968 178.899 176.094 -0.271 0.000 1.041 227 V CA 1.165 63.229 62.300 -0.394 0.000 1.025 227 V CB -0.572 30.899 31.823 -0.586 0.000 0.656 227 V HN 0.384 nan 8.190 nan 0.000 0.451 228 V N -0.304 119.470 119.914 -0.232 0.000 2.407 228 V HA -0.244 3.860 4.120 -0.027 0.000 0.248 228 V C 2.675 178.674 176.094 -0.158 0.000 1.055 228 V CA 2.244 64.404 62.300 -0.232 0.000 1.049 228 V CB -0.628 31.090 31.823 -0.175 0.000 0.662 228 V HN 0.612 nan 8.190 nan 0.000 0.455 229 S N 0.222 115.894 115.700 -0.046 0.000 2.353 229 S HA -0.245 4.209 4.470 -0.027 0.000 0.222 229 S C 2.191 176.812 174.600 0.036 0.000 1.035 229 S CA 1.816 60.044 58.200 0.047 0.000 1.025 229 S CB -0.426 62.847 63.200 0.122 0.000 0.902 229 S HN 0.628 nan 8.310 nan 0.000 0.440 230 A N -0.083 122.757 122.820 0.033 0.000 1.986 230 A HA -0.121 4.183 4.320 -0.027 0.000 0.220 230 A C 2.008 179.603 177.584 0.019 0.000 1.171 230 A CA 1.876 53.951 52.037 0.063 0.000 0.640 230 A CB -1.170 17.922 19.000 0.155 0.000 0.811 230 A HN 0.820 nan 8.150 nan 0.000 0.451 231 Y N -1.427 118.768 120.300 -0.176 0.000 2.109 231 Y HA -0.226 4.307 4.550 -0.030 0.000 0.285 231 Y C 2.109 177.757 175.900 -0.419 0.000 1.131 231 Y CA 2.039 59.929 58.100 -0.350 0.000 1.121 231 Y CB -0.398 37.675 38.460 -0.645 0.000 0.987 231 Y HN 0.417 nan 8.280 nan 0.000 0.495 232 W N -0.130 121.035 121.300 -0.225 0.000 2.595 232 W HA 0.048 4.695 4.660 -0.022 0.000 0.257 232 W C 2.467 178.895 176.519 -0.152 0.000 1.267 232 W CA 0.718 57.907 57.345 -0.260 0.000 1.300 232 W CB -0.329 28.965 29.460 -0.277 0.000 1.120 232 W HN 0.160 nan 8.180 nan 0.000 0.618 233 A N -0.018 122.841 122.820 0.066 0.000 2.076 233 A HA -0.227 4.077 4.320 -0.027 0.000 0.220 233 A C 1.871 179.445 177.584 -0.017 0.000 1.160 233 A CA 1.301 53.369 52.037 0.052 0.000 0.653 233 A CB -0.323 18.700 19.000 0.038 0.000 0.801 233 A HN 0.243 nan 8.150 nan 0.000 0.455 234 Q N -0.787 118.932 119.800 -0.135 0.000 2.360 234 Q HA 0.167 4.491 4.340 -0.027 0.000 0.202 234 Q C -0.372 175.541 176.000 -0.146 0.000 0.915 234 Q CA 0.310 56.015 55.803 -0.163 0.000 0.943 234 Q CB 0.362 28.953 28.738 -0.244 0.000 1.064 234 Q HN 0.374 nan 8.270 nan 0.000 0.511 235 V N 2.603 122.467 119.914 -0.083 0.000 2.313 235 V HA 0.153 4.257 4.120 -0.027 0.000 0.278 235 V C 0.031 176.196 176.094 0.120 0.000 1.017 235 V CA -0.739 61.574 62.300 0.022 0.000 0.823 235 V CB 1.312 33.206 31.823 0.119 0.000 1.010 235 V HN 0.153 nan 8.190 nan 0.000 0.443 236 S N 3.212 118.966 115.700 0.090 0.000 2.546 236 S HA 0.469 4.923 4.470 -0.027 0.000 0.290 236 S C 0.721 175.402 174.600 0.134 0.000 1.262 236 S CA 0.233 58.490 58.200 0.095 0.000 1.083 236 S CB 0.456 63.698 63.200 0.070 0.000 0.859 236 S HN 2.029 nan 8.310 nan 0.000 0.495 237 G N 2.453 111.327 108.800 0.123 0.000 3.035 237 G HA2 0.224 4.168 3.960 -0.027 0.000 0.674 237 G HA3 0.224 4.168 3.960 -0.027 0.000 0.674 237 G C -0.764 174.219 174.900 0.138 0.000 1.159 237 G CA -0.566 44.606 45.100 0.119 0.000 1.098 237 G HN 1.344 nan 8.290 nan 0.000 0.473 238 K N -1.131 119.286 120.400 0.029 0.000 3.120 238 K HA 0.529 4.833 4.320 -0.027 0.000 0.337 238 K C -0.639 175.768 176.600 -0.322 0.000 1.147 238 K CA -0.715 55.537 56.287 -0.058 0.000 0.901 238 K CB 0.072 32.540 32.500 -0.053 0.000 1.386 238 K HN 0.829 nan 8.250 nan 0.000 0.391 239 S N 0.760 116.090 115.700 -0.617 0.000 2.505 239 S HA 0.280 4.734 4.470 -0.027 0.000 0.276 239 S C -0.585 173.820 174.600 -0.325 0.000 1.274 239 S CA -0.346 57.408 58.200 -0.744 0.000 1.053 239 S CB 0.502 63.211 63.200 -0.820 0.000 0.919 239 S HN 0.449 nan 8.310 nan 0.000 0.490 240 S N 2.928 118.492 115.700 -0.228 0.000 2.442 240 S HA 0.264 4.718 4.470 -0.027 0.000 0.297 240 S C 1.326 175.876 174.600 -0.084 0.000 1.131 240 S CA -0.840 57.290 58.200 -0.116 0.000 1.092 240 S CB 1.103 64.264 63.200 -0.065 0.000 0.998 240 S HN 0.863 nan 8.310 nan 0.000 0.478 241 S N 3.579 119.239 115.700 -0.066 0.000 2.359 241 S HA -0.172 4.282 4.470 -0.027 0.000 0.224 241 S C 2.206 176.789 174.600 -0.028 0.000 1.035 241 S CA 1.539 59.713 58.200 -0.042 0.000 1.018 241 S CB -0.823 62.355 63.200 -0.036 0.000 0.876 241 S HN 0.838 nan 8.310 nan 0.000 0.448 242 S N 2.311 117.995 115.700 -0.027 0.000 2.359 242 S HA -0.140 4.314 4.470 -0.027 0.000 0.223 242 S C 2.063 176.653 174.600 -0.016 0.000 1.039 242 S CA 1.440 59.628 58.200 -0.021 0.000 1.042 242 S CB -1.147 62.040 63.200 -0.022 0.000 0.915 242 S HN 0.770 nan 8.310 nan 0.000 0.439 243 V N -0.031 119.879 119.914 -0.006 0.000 3.307 243 V HA 0.558 4.662 4.120 -0.027 0.000 0.253 243 V C 1.144 177.260 176.094 0.037 0.000 1.149 243 V CA 0.855 63.158 62.300 0.005 0.000 1.112 243 V CB -0.659 31.185 31.823 0.034 0.000 0.777 243 V HN 1.242 nan 8.190 nan 0.000 0.464 244 G N -0.619 108.208 108.800 0.045 0.000 2.520 244 G HA2 0.404 4.348 3.960 -0.027 0.000 0.264 244 G HA3 0.404 4.348 3.960 -0.027 0.000 0.264 244 G C 0.504 175.485 174.900 0.135 0.000 1.140 244 G CA -0.043 45.091 45.100 0.057 0.000 1.012 244 G HN 2.109 nan 8.290 nan 0.000 0.511 245 G N -1.421 107.427 108.800 0.079 0.000 2.339 245 G HA2 0.521 4.465 3.960 -0.027 0.000 0.302 245 G HA3 0.521 4.465 3.960 -0.027 0.000 0.302 245 G C -0.690 174.121 174.900 -0.148 0.000 1.425 245 G CA -0.676 44.458 45.100 0.056 0.000 0.899 245 G HN 0.830 nan 8.290 nan 0.000 0.619 246 Y N 0.038 120.145 120.300 -0.322 0.000 2.526 246 Y HA 0.381 4.916 4.550 -0.025 0.000 0.330 246 Y C 1.347 176.892 175.900 -0.591 0.000 1.156 246 Y CA 0.639 58.401 58.100 -0.562 0.000 1.419 246 Y CB 1.101 38.931 38.460 -1.050 0.000 1.250 246 Y HN 0.621 nan 8.280 nan 0.000 0.540 247 V N 2.515 122.268 119.914 -0.269 0.000 2.960 247 V HA 0.847 4.952 4.120 -0.027 0.000 0.315 247 V C -0.894 175.170 176.094 -0.051 0.000 1.087 247 V CA -1.252 60.967 62.300 -0.135 0.000 0.982 247 V CB 1.999 33.797 31.823 -0.041 0.000 1.039 247 V HN 0.579 nan 8.190 nan 0.000 0.437 248 F N -0.117 119.748 119.950 -0.142 0.000 2.643 248 F HA 1.015 5.528 4.527 -0.025 0.000 0.314 248 F C -3.234 172.594 175.800 0.047 0.000 1.096 248 F CA -3.154 54.831 58.000 -0.024 0.000 0.953 248 F CB 1.053 40.102 39.000 0.081 0.000 1.345 248 F HN 0.357 nan 8.300 nan 0.000 0.468 249 P HA 0.182 nan 4.420 nan 0.000 0.271 249 P C 0.229 177.476 177.300 -0.088 0.000 1.220 249 P CA -0.259 62.819 63.100 -0.036 0.000 0.768 249 P CB 0.968 32.712 31.700 0.074 0.000 0.848 250 c N 1.470 119.962 118.600 -0.180 0.000 2.409 250 c HA -0.117 4.438 4.570 -0.027 0.000 0.284 250 c C 2.415 176.553 174.090 0.081 0.000 1.354 250 c CA 1.845 58.089 56.329 -0.142 0.000 1.787 250 c CB -1.765 40.691 42.510 -0.090 0.000 1.900 250 c HN 0.662 nan 8.230 nan 0.000 0.520 251 S N 0.467 116.220 115.700 0.088 0.000 2.607 251 S HA 0.319 4.773 4.470 -0.027 0.000 0.224 251 S C 0.697 175.397 174.600 0.167 0.000 0.969 251 S CA 0.507 58.775 58.200 0.114 0.000 0.927 251 S CB -0.198 63.047 63.200 0.075 0.000 0.772 251 S HN 0.578 nan 8.310 nan 0.000 0.533 252 A N 1.796 124.778 122.820 0.270 0.000 2.240 252 A HA 0.649 4.953 4.320 -0.027 0.000 0.292 252 A C 0.338 178.063 177.584 0.236 0.000 1.121 252 A CA -0.407 51.792 52.037 0.270 0.000 0.851 252 A CB 0.238 19.480 19.000 0.403 0.000 1.167 252 A HN 0.477 nan 8.150 nan 0.000 0.503 253 T N 0.292 114.927 114.554 0.135 0.000 2.833 253 T HA 0.553 4.887 4.350 -0.027 0.000 0.297 253 T C -0.433 174.260 174.700 -0.012 0.000 1.015 253 T CA -0.297 61.845 62.100 0.070 0.000 0.963 253 T CB 0.257 69.149 68.868 0.039 0.000 0.955 253 T HN 0.418 nan 8.240 nan 0.000 0.449 254 L N 5.536 126.742 121.223 -0.028 0.000 2.361 254 L HA 0.355 4.680 4.340 -0.027 0.000 0.278 254 L C -1.606 175.211 176.870 -0.088 0.000 1.113 254 L CA -1.862 52.906 54.840 -0.120 0.000 0.849 254 L CB 0.312 42.313 42.059 -0.096 0.000 1.155 254 L HN 0.410 nan 8.230 nan 0.000 0.452 255 P HA 0.110 nan 4.420 nan 0.000 0.274 255 P C -0.382 176.941 177.300 0.039 0.000 1.231 255 P CA -0.524 62.518 63.100 -0.097 0.000 0.790 255 P CB 1.084 32.662 31.700 -0.204 0.000 0.951 256 S N 1.354 117.065 115.700 0.018 0.000 2.589 256 S HA 0.317 4.771 4.470 -0.027 0.000 0.265 256 S C -0.462 174.239 174.600 0.167 0.000 1.342 256 S CA -0.328 57.894 58.200 0.036 0.000 1.005 256 S CB 0.006 63.173 63.200 -0.056 0.000 0.909 256 S HN 0.420 nan 8.310 nan 0.000 0.555 257 F N 0.689 120.622 119.950 -0.028 0.000 2.477 257 F HA 0.451 4.964 4.527 -0.025 0.000 0.335 257 F C -0.306 175.513 175.800 0.031 0.000 1.130 257 F CA -0.361 57.634 58.000 -0.007 0.000 0.948 257 F CB 1.808 40.700 39.000 -0.180 0.000 1.154 257 F HN 0.663 nan 8.300 nan 0.000 0.439 258 T N 7.604 121.808 114.554 -0.583 0.000 2.749 258 T HA 0.444 4.779 4.350 -0.027 0.000 0.287 258 T C -0.734 173.810 174.700 -0.261 0.000 0.970 258 T CA -0.185 61.719 62.100 -0.327 0.000 0.980 258 T CB 0.141 68.898 68.868 -0.185 0.000 0.924 258 T HN 0.397 nan 8.240 nan 0.000 0.456 259 F N 0.455 120.397 119.950 -0.013 0.000 2.507 259 F HA 0.855 5.370 4.527 -0.020 0.000 0.327 259 F C 0.330 176.243 175.800 0.187 0.000 1.068 259 F CA -1.544 56.556 58.000 0.167 0.000 0.965 259 F CB 0.933 40.169 39.000 0.393 0.000 1.192 259 F HN 0.549 nan 8.300 nan 0.000 0.476 260 G N 1.367 110.462 108.800 0.491 0.000 2.322 260 G HA2 0.497 4.441 3.960 -0.027 0.000 0.309 260 G HA3 0.497 4.441 3.960 -0.027 0.000 0.309 260 G C -1.441 173.649 174.900 0.317 0.000 1.121 260 G CA -0.710 44.593 45.100 0.340 0.000 0.886 260 G HN 1.165 nan 8.290 nan 0.000 0.447 261 V N 4.160 124.138 119.914 0.108 0.000 2.326 261 V HA 0.723 4.827 4.120 -0.027 0.000 0.281 261 V C 0.934 177.079 176.094 0.085 0.000 1.015 261 V CA 0.908 63.288 62.300 0.133 0.000 0.823 261 V CB 0.219 31.973 31.823 -0.115 0.000 1.009 261 V HN 1.996 nan 8.190 nan 0.000 0.436 262 G N 6.035 114.923 108.800 0.146 0.000 2.634 262 G HA2 -0.372 3.572 3.960 -0.027 0.000 0.309 262 G HA3 -0.372 3.572 3.960 -0.027 0.000 0.309 262 G C 1.059 175.972 174.900 0.022 0.000 1.265 262 G CA 1.000 46.154 45.100 0.089 0.000 0.998 262 G HN 2.027 nan 8.290 nan 0.000 0.551 263 S N 0.727 116.417 115.700 -0.017 0.000 2.603 263 S HA 0.578 5.032 4.470 -0.027 0.000 0.220 263 S C 1.109 175.627 174.600 -0.136 0.000 0.967 263 S CA 1.271 59.422 58.200 -0.080 0.000 0.920 263 S CB 0.029 63.193 63.200 -0.061 0.000 0.773 263 S HN 1.839 nan 8.310 nan 0.000 0.529 264 A N 1.830 124.585 122.820 -0.108 0.000 2.242 264 A HA 0.788 5.092 4.320 -0.027 0.000 0.304 264 A C 0.257 177.722 177.584 -0.199 0.000 1.100 264 A CA -0.882 51.069 52.037 -0.143 0.000 0.860 264 A CB 0.738 19.674 19.000 -0.107 0.000 1.168 264 A HN 0.395 nan 8.150 nan 0.000 0.503 265 R N 0.124 120.483 120.500 -0.235 0.000 2.564 265 R HA 0.425 4.749 4.340 -0.027 0.000 0.284 265 R C -1.716 174.374 176.300 -0.350 0.000 1.031 265 R CA -0.553 55.376 56.100 -0.286 0.000 0.904 265 R CB 1.665 31.799 30.300 -0.278 0.000 1.199 265 R HN 0.577 nan 8.270 nan 0.000 0.443 266 I N 3.454 123.682 120.570 -0.571 0.000 2.382 266 I HA 0.285 4.439 4.170 -0.027 0.000 0.286 266 I C 0.136 175.962 176.117 -0.485 0.000 1.002 266 I CA -0.916 60.008 61.300 -0.627 0.000 1.135 266 I CB 1.706 39.042 38.000 -1.108 0.000 1.288 266 I HN 0.253 nan 8.210 nan 0.000 0.448 267 V N 7.296 127.043 119.914 -0.278 0.000 2.406 267 V HA 0.322 4.426 4.120 -0.027 0.000 0.272 267 V C 0.494 176.481 176.094 -0.178 0.000 1.043 267 V CA -0.472 61.711 62.300 -0.197 0.000 0.915 267 V CB 1.620 33.340 31.823 -0.172 0.000 0.988 267 V HN 0.441 nan 8.190 nan 0.000 0.466 268 I N 8.217 128.734 120.570 -0.088 0.000 2.363 268 I HA 0.252 4.407 4.170 -0.027 0.000 0.292 268 I C -2.199 173.711 176.117 -0.346 0.000 1.075 268 I CA -1.620 59.567 61.300 -0.187 0.000 1.333 268 I CB 0.733 38.772 38.000 0.064 0.000 1.415 268 I HN 0.408 nan 8.210 nan 0.000 0.502 269 P HA 0.050 nan 4.420 nan 0.000 0.272 269 P C 1.079 178.195 177.300 -0.308 0.000 1.223 269 P CA -0.115 62.688 63.100 -0.494 0.000 0.784 269 P CB 0.811 32.120 31.700 -0.650 0.000 0.923 270 G N 1.249 109.971 108.800 -0.129 0.000 2.501 270 G HA2 -0.229 3.715 3.960 -0.027 0.000 0.220 270 G HA3 -0.229 3.715 3.960 -0.027 0.000 0.220 270 G C 1.047 175.962 174.900 0.025 0.000 1.114 270 G CA 0.470 45.554 45.100 -0.027 0.000 0.757 270 G HN 0.415 nan 8.290 nan 0.000 0.559 271 D N -0.331 120.079 120.400 0.017 0.000 2.183 271 D HA -0.050 4.574 4.640 -0.027 0.000 0.203 271 D C 1.762 178.170 176.300 0.180 0.000 0.969 271 D CA 0.523 54.588 54.000 0.109 0.000 0.842 271 D CB -0.064 40.762 40.800 0.043 0.000 0.957 271 D HN 0.353 nan 8.370 nan 0.000 0.484 272 Y N 0.390 120.544 120.300 -0.243 0.000 2.497 272 Y HA 0.052 4.588 4.550 -0.023 0.000 0.292 272 Y C 2.140 178.096 175.900 0.093 0.000 1.137 272 Y CA 0.022 58.046 58.100 -0.125 0.000 1.285 272 Y CB -0.490 37.892 38.460 -0.131 0.000 0.991 272 Y HN 0.023 nan 8.280 nan 0.000 0.556 273 I N -0.995 119.732 120.570 0.262 0.000 3.860 273 I HA -0.020 4.134 4.170 -0.027 0.000 0.319 273 I C 0.369 176.749 176.117 0.438 0.000 1.279 273 I CA 0.192 61.660 61.300 0.281 0.000 1.220 273 I CB 0.117 38.138 38.000 0.034 0.000 1.027 273 I HN -0.122 nan 8.210 nan 0.000 0.428 274 D N 0.747 121.375 120.400 0.380 0.000 2.325 274 D HA 0.063 4.687 4.640 -0.027 0.000 0.251 274 D C -0.159 176.355 176.300 0.357 0.000 1.196 274 D CA 0.093 54.398 54.000 0.508 0.000 0.866 274 D CB 0.573 41.630 40.800 0.428 0.000 1.101 274 D HN 0.016 nan 8.370 nan 0.000 0.476 275 F N 2.243 122.442 119.950 0.415 0.000 2.772 275 F HA 0.337 4.848 4.527 -0.026 0.000 0.302 275 F C 1.401 177.365 175.800 0.273 0.000 1.136 275 F CA 0.260 58.464 58.000 0.340 0.000 1.322 275 F CB 0.373 39.612 39.000 0.398 0.000 0.967 275 F HN 0.595 nan 8.300 nan 0.000 0.513 276 G N 1.266 110.261 108.800 0.324 0.000 2.796 276 G HA2 -0.209 3.735 3.960 -0.027 0.000 0.226 276 G HA3 -0.209 3.735 3.960 -0.027 0.000 0.226 276 G C -2.914 172.061 174.900 0.125 0.000 1.381 276 G CA -1.407 43.795 45.100 0.170 0.000 0.867 276 G HN 0.021 nan 8.290 nan 0.000 0.552 277 P HA 0.296 nan 4.420 nan 0.000 0.268 277 P C 1.352 178.667 177.300 0.025 0.000 1.204 277 P CA 0.184 63.288 63.100 0.006 0.000 0.768 277 P CB 0.286 31.981 31.700 -0.007 0.000 0.842 278 I N -0.418 120.163 120.570 0.018 0.000 2.530 278 I HA -0.074 4.081 4.170 -0.027 0.000 0.257 278 I C 0.585 176.679 176.117 -0.039 0.000 1.179 278 I CA 1.501 62.801 61.300 -0.001 0.000 1.440 278 I CB -0.322 37.687 38.000 0.014 0.000 1.087 278 I HN 0.068 nan 8.210 nan 0.000 0.440 279 S N -0.873 114.811 115.700 -0.026 0.000 2.588 279 S HA 0.473 4.927 4.470 -0.027 0.000 0.275 279 S C -0.359 174.229 174.600 -0.021 0.000 1.130 279 S CA -0.677 57.505 58.200 -0.029 0.000 0.855 279 S CB 1.739 64.921 63.200 -0.031 0.000 1.116 279 S HN 0.249 nan 8.310 nan 0.000 0.472 280 T N 1.903 116.445 114.554 -0.020 0.000 2.853 280 T HA 0.455 4.789 4.350 -0.027 0.000 0.298 280 T C 1.116 175.807 174.700 -0.015 0.000 0.978 280 T CA 1.128 63.218 62.100 -0.016 0.000 1.152 280 T CB 0.317 69.175 68.868 -0.017 0.000 0.914 280 T HN 1.219 nan 8.240 nan 0.000 0.539 281 G N 2.732 111.524 108.800 -0.013 0.000 2.138 281 G HA2 -0.200 3.744 3.960 -0.027 0.000 0.193 281 G HA3 -0.200 3.744 3.960 -0.027 0.000 0.193 281 G C 0.202 175.093 174.900 -0.015 0.000 0.998 281 G CA -0.280 44.812 45.100 -0.013 0.000 0.668 281 G HN 1.069 nan 8.290 nan 0.000 0.516 282 S N -1.693 113.955 115.700 -0.088 0.000 3.670 282 S HA -0.180 4.274 4.470 -0.027 0.000 0.856 282 S C 0.531 175.024 174.600 -0.178 0.000 1.206 282 S CA 0.732 58.851 58.200 -0.136 0.000 0.926 282 S CB -0.574 62.580 63.200 -0.077 0.000 1.039 282 S HN 1.461 nan 8.310 nan 0.000 0.286 283 c N 4.238 122.606 118.600 -0.388 0.000 2.493 283 c HA 0.709 5.264 4.570 -0.027 0.000 0.326 283 c C 0.113 174.093 174.090 -0.183 0.000 1.200 283 c CA -0.675 55.420 56.329 -0.391 0.000 1.739 283 c CB 0.890 42.859 42.510 -0.902 0.000 2.300 283 c HN 0.779 nan 8.230 nan 0.000 0.500 284 F N 2.131 122.085 119.950 0.006 0.000 2.420 284 F HA 0.529 5.040 4.527 -0.026 0.000 0.352 284 F C 0.829 176.901 175.800 0.453 0.000 1.108 284 F CA 0.052 58.152 58.000 0.167 0.000 1.162 284 F CB 0.609 39.694 39.000 0.142 0.000 1.118 284 F HN 0.687 nan 8.300 nan 0.000 0.510 285 G N 2.665 111.337 108.800 -0.214 0.000 2.507 285 G HA2 0.414 4.358 3.960 -0.027 0.000 0.271 285 G HA3 0.414 4.358 3.960 -0.027 0.000 0.271 285 G C 0.632 175.481 174.900 -0.085 0.000 1.189 285 G CA -0.269 44.925 45.100 0.155 0.000 0.859 285 G HN 0.980 nan 8.290 nan 0.000 0.542 286 G N -0.471 108.431 108.800 0.169 0.000 3.159 286 G HA2 0.307 4.251 3.960 -0.027 0.000 0.232 286 G HA3 0.307 4.251 3.960 -0.027 0.000 0.232 286 G C 0.333 175.078 174.900 -0.259 0.000 1.116 286 G CA -0.260 44.781 45.100 -0.098 0.000 0.767 286 G HN 0.498 nan 8.290 nan 0.000 0.547 287 I N 1.566 121.990 120.570 -0.243 0.000 2.354 287 I HA 0.374 4.528 4.170 -0.027 0.000 0.286 287 I C -0.702 175.288 176.117 -0.213 0.000 1.007 287 I CA -0.567 60.472 61.300 -0.435 0.000 1.167 287 I CB 1.558 39.076 38.000 -0.804 0.000 1.320 287 I HN -0.050 nan 8.210 nan 0.000 0.458 288 Q N 3.442 123.034 119.800 -0.347 0.000 2.496 288 Q HA 0.459 4.783 4.340 -0.027 0.000 0.286 288 Q C -0.388 175.605 176.000 -0.011 0.000 1.103 288 Q CA -0.690 55.043 55.803 -0.118 0.000 0.813 288 Q CB 2.348 31.007 28.738 -0.132 0.000 1.444 288 Q HN 0.615 nan 8.270 nan 0.000 0.443 295 A N 1.288 124.131 122.820 0.038 0.000 2.067 295 A HA 0.461 4.765 4.320 -0.027 0.000 0.219 295 A C 1.895 179.486 177.584 0.011 0.000 1.158 295 A CA 1.445 53.495 52.037 0.023 0.000 0.661 295 A CB -0.976 18.044 19.000 0.033 0.000 0.801 295 A HN 1.101 nan 8.150 nan 0.000 0.452 296 G N -1.426 107.377 108.800 0.006 0.000 3.233 296 G HA2 0.362 4.306 3.960 -0.027 0.000 0.234 296 G HA3 0.362 4.306 3.960 -0.027 0.000 0.234 296 G C 0.928 175.811 174.900 -0.029 0.000 1.137 296 G CA 0.306 45.403 45.100 -0.005 0.000 0.763 296 G HN 0.408 nan 8.290 nan 0.000 0.549 297 I N -0.700 119.839 120.570 -0.051 0.000 3.616 297 I HA 0.276 4.430 4.170 -0.027 0.000 0.296 297 I C 2.143 178.241 176.117 -0.032 0.000 1.226 297 I CA 0.908 62.164 61.300 -0.072 0.000 1.394 297 I CB 0.554 38.462 38.000 -0.154 0.000 1.171 297 I HN 0.177 nan 8.210 nan 0.000 0.442 298 G N 1.558 110.346 108.800 -0.020 0.000 2.199 298 G HA2 -0.243 3.701 3.960 -0.027 0.000 0.254 298 G HA3 -0.243 3.701 3.960 -0.027 0.000 0.254 298 G C 0.288 175.190 174.900 0.003 0.000 0.982 298 G CA 0.088 45.189 45.100 0.001 0.000 0.632 298 G HN 0.288 nan 8.290 nan 0.000 0.529 299 I N 0.741 121.299 120.570 -0.020 0.000 2.619 299 I HA 0.283 4.437 4.170 -0.027 0.000 0.292 299 I C -0.769 175.329 176.117 -0.031 0.000 1.100 299 I CA -0.918 60.370 61.300 -0.019 0.000 1.043 299 I CB 1.824 39.809 38.000 -0.024 0.000 1.239 299 I HN 0.147 nan 8.210 nan 0.000 0.420 300 N N 6.990 125.683 118.700 -0.011 0.000 2.497 300 N HA 0.406 5.130 4.740 -0.027 0.000 0.271 300 N C -0.958 174.569 175.510 0.029 0.000 1.142 300 N CA -0.092 52.947 53.050 -0.017 0.000 0.965 300 N CB 1.014 39.480 38.487 -0.036 0.000 1.077 300 N HN 0.331 nan 8.380 nan 0.000 0.462 301 I N 2.824 123.408 120.570 0.023 0.000 2.382 301 I HA 0.223 4.377 4.170 -0.027 0.000 0.286 301 I C -0.692 175.444 176.117 0.031 0.000 1.002 301 I CA -0.616 60.753 61.300 0.115 0.000 1.135 301 I CB 0.811 38.902 38.000 0.152 0.000 1.288 301 I HN 0.393 nan 8.210 nan 0.000 0.448 302 F N 4.971 124.988 119.950 0.112 0.000 2.509 302 F HA 0.332 4.842 4.527 -0.029 0.000 0.350 302 F C 1.297 177.193 175.800 0.161 0.000 1.220 302 F CA -0.120 57.938 58.000 0.097 0.000 1.151 302 F CB 0.557 39.655 39.000 0.163 0.000 1.379 302 F HN 0.495 nan 8.300 nan 0.000 0.610 303 G N 1.606 110.532 108.800 0.211 0.000 2.531 303 G HA2 0.065 4.009 3.960 -0.027 0.000 0.281 303 G HA3 0.065 4.009 3.960 -0.027 0.000 0.281 303 G C 0.562 175.606 174.900 0.240 0.000 1.382 303 G CA -0.481 44.757 45.100 0.230 0.000 1.045 303 G HN 0.397 nan 8.290 nan 0.000 0.533 304 D N -0.909 119.649 120.400 0.263 0.000 2.158 304 D HA -0.150 4.474 4.640 -0.027 0.000 0.197 304 D C 2.674 179.163 176.300 0.315 0.000 0.995 304 D CA 0.859 55.038 54.000 0.298 0.000 0.846 304 D CB -0.300 40.757 40.800 0.428 0.000 0.941 304 D HN 0.063 nan 8.370 nan 0.000 0.456 305 V N 1.023 121.122 119.914 0.309 0.000 2.469 305 V HA -0.231 3.873 4.120 -0.027 0.000 0.251 305 V C 2.389 178.680 176.094 0.329 0.000 1.064 305 V CA 1.893 64.397 62.300 0.341 0.000 1.066 305 V CB -0.609 31.356 31.823 0.237 0.000 0.667 305 V HN 0.232 nan 8.190 nan 0.000 0.461 306 A N -0.700 122.288 122.820 0.279 0.000 1.956 306 A HA 0.142 4.447 4.320 -0.027 0.000 0.212 306 A C 2.087 179.944 177.584 0.455 0.000 1.188 306 A CA 0.649 52.915 52.037 0.383 0.000 0.675 306 A CB -0.233 18.927 19.000 0.266 0.000 0.845 306 A HN 0.464 nan 8.150 nan 0.000 0.455 307 L N 0.509 121.949 121.223 0.362 0.000 2.156 307 L HA -0.137 4.187 4.340 -0.027 0.000 0.208 307 L C 2.497 179.499 176.870 0.220 0.000 1.095 307 L CA 1.563 56.584 54.840 0.302 0.000 0.770 307 L CB -0.454 41.732 42.059 0.212 0.000 0.914 307 L HN 0.527 nan 8.230 nan 0.000 0.439 308 K N 1.102 121.638 120.400 0.227 0.000 2.362 308 K HA -0.074 4.230 4.320 -0.027 0.000 0.200 308 K C 1.663 178.442 176.600 0.299 0.000 1.046 308 K CA 1.301 57.700 56.287 0.186 0.000 0.952 308 K CB -0.089 32.510 32.500 0.164 0.000 0.753 308 K HN 0.229 nan 8.250 nan 0.000 0.466 309 A N 0.902 123.943 122.820 0.368 0.000 2.218 309 A HA 0.401 4.705 4.320 -0.027 0.000 0.209 309 A C 0.913 178.620 177.584 0.204 0.000 1.168 309 A CA 0.342 52.562 52.037 0.306 0.000 0.804 309 A CB 0.008 19.129 19.000 0.201 0.000 0.834 309 A HN 0.478 nan 8.150 nan 0.000 0.482 310 A N -1.172 121.786 122.820 0.231 0.000 2.423 310 A HA 0.666 4.970 4.320 -0.027 0.000 0.304 310 A C -0.950 176.721 177.584 0.144 0.000 1.104 310 A CA -0.610 51.549 52.037 0.203 0.000 0.757 310 A CB 0.635 19.850 19.000 0.359 0.000 1.313 310 A HN 0.572 nan 8.150 nan 0.000 0.423 311 F N 2.181 122.100 119.950 -0.051 0.000 2.404 311 F HA 0.573 5.085 4.527 -0.026 0.000 0.358 311 F C -0.707 174.889 175.800 -0.340 0.000 1.120 311 F CA -0.305 57.603 58.000 -0.154 0.000 1.144 311 F CB 0.923 39.870 39.000 -0.088 0.000 1.133 311 F HN 0.269 nan 8.300 nan 0.000 0.495 312 V N 7.091 126.485 119.914 -0.867 0.000 2.417 312 V HA 0.416 4.520 4.120 -0.027 0.000 0.291 312 V C -0.575 174.832 176.094 -1.145 0.000 1.024 312 V CA -0.908 60.771 62.300 -1.035 0.000 0.861 312 V CB 1.465 32.759 31.823 -0.882 0.000 0.985 312 V HN 0.549 nan 8.190 nan 0.000 0.436 313 V N 5.308 124.524 119.914 -1.162 0.000 2.347 313 V HA 0.430 4.535 4.120 -0.027 0.000 0.280 313 V C -0.618 174.846 176.094 -1.050 0.000 1.021 313 V CA -0.371 61.390 62.300 -0.898 0.000 0.847 313 V CB 1.130 32.600 31.823 -0.588 0.000 0.990 313 V HN 0.696 nan 8.190 nan 0.000 0.444 314 F N 3.680 122.919 119.950 -1.185 0.000 2.406 314 F HA 0.329 4.841 4.527 -0.026 0.000 0.358 314 F C 0.967 176.307 175.800 -0.767 0.000 1.161 314 F CA -0.785 56.373 58.000 -1.403 0.000 1.185 314 F CB -0.030 37.404 39.000 -2.609 0.000 1.421 314 F HN 0.420 nan 8.300 nan 0.000 0.576 315 N N 2.262 120.888 118.700 -0.123 0.000 2.416 315 N HA 0.079 4.803 4.740 -0.027 0.000 0.265 315 N C 0.562 176.340 175.510 0.447 0.000 1.195 315 N CA 0.216 53.363 53.050 0.162 0.000 0.943 315 N CB 1.190 39.779 38.487 0.169 0.000 1.115 315 N HN 0.771 nan 8.380 nan 0.000 0.481 316 G N 2.131 111.232 108.800 0.502 0.000 4.486 316 G HA2 0.484 4.428 3.960 -0.027 0.000 0.306 316 G HA3 0.484 4.428 3.960 -0.027 0.000 0.306 316 G C 0.354 175.498 174.900 0.406 0.000 1.331 316 G CA -0.268 45.252 45.100 0.700 0.000 1.113 316 G HN 0.701 nan 8.290 nan 0.000 0.594 317 A N -0.157 122.837 122.820 0.290 0.000 2.250 317 A HA 0.593 4.897 4.320 -0.027 0.000 0.283 317 A C 1.449 179.119 177.584 0.144 0.000 1.206 317 A CA -0.135 52.006 52.037 0.173 0.000 0.840 317 A CB 0.117 19.189 19.000 0.120 0.000 1.220 317 A HN 0.132 nan 8.150 nan 0.000 0.505 318 T N 1.814 116.421 114.554 0.089 0.000 3.728 318 T HA 0.203 4.537 4.350 -0.027 0.000 0.260 318 T C -2.127 172.605 174.700 0.054 0.000 1.177 318 T CA 0.605 62.741 62.100 0.060 0.000 0.987 318 T CB -1.281 67.609 68.868 0.037 0.000 1.012 318 T HN 0.497 nan 8.240 nan 0.000 0.581 319 P HA 0.478 nan 4.420 nan 0.000 0.359 319 P C -1.298 176.160 177.300 0.263 0.000 1.529 319 P CA -0.575 62.686 63.100 0.268 0.000 1.407 319 P CB 2.256 34.131 31.700 0.292 0.000 2.358 320 T N -0.973 113.772 114.554 0.319 0.000 2.883 320 T HA 0.719 5.053 4.350 -0.027 0.000 0.301 320 T C -1.262 173.564 174.700 0.211 0.000 1.158 320 T CA -0.779 61.481 62.100 0.266 0.000 1.007 320 T CB 1.207 70.208 68.868 0.222 0.000 1.186 320 T HN 0.158 nan 8.240 nan 0.000 0.499 321 L N 1.893 123.137 121.223 0.035 0.000 2.298 321 L HA 0.735 5.059 4.340 -0.027 0.000 0.284 321 L C 0.521 177.050 176.870 -0.568 0.000 1.013 321 L CA 0.070 54.665 54.840 -0.409 0.000 0.824 321 L CB 1.123 42.898 42.059 -0.474 0.000 1.221 321 L HN 1.108 nan 8.230 nan 0.000 0.418 322 G N 3.239 111.495 108.800 -0.907 0.000 2.371 322 G HA2 0.570 4.514 3.960 -0.027 0.000 0.326 322 G HA3 0.570 4.514 3.960 -0.027 0.000 0.326 322 G C -1.283 172.924 174.900 -1.156 0.000 1.127 322 G CA -0.270 44.129 45.100 -1.169 0.000 0.885 322 G HN 0.305 nan 8.290 nan 0.000 0.477 323 F N 0.820 120.392 119.950 -0.629 0.000 2.482 323 F HA 0.691 5.201 4.527 -0.028 0.000 0.331 323 F C 0.558 176.150 175.800 -0.348 0.000 1.115 323 F CA -0.540 57.198 58.000 -0.437 0.000 0.955 323 F CB 2.527 41.330 39.000 -0.329 0.000 1.136 323 F HN 0.661 nan 8.300 nan 0.000 0.452 324 A N 1.389 124.162 122.820 -0.077 0.000 2.430 324 A HA 0.766 5.070 4.320 -0.027 0.000 0.300 324 A C -0.601 177.017 177.584 0.057 0.000 1.124 324 A CA -0.792 51.217 52.037 -0.047 0.000 0.766 324 A CB 0.954 19.838 19.000 -0.192 0.000 1.328 324 A HN 0.610 nan 8.150 nan 0.000 0.424 325 S N 0.769 116.491 115.700 0.037 0.000 2.562 325 S HA 0.360 4.814 4.470 -0.027 0.000 0.281 325 S C 0.252 174.905 174.600 0.087 0.000 1.333 325 S CA -0.057 58.165 58.200 0.037 0.000 1.052 325 S CB 0.216 63.411 63.200 -0.008 0.000 0.884 325 S HN 0.695 nan 8.310 nan 0.000 0.506 326 K N 0.000 120.447 120.400 0.078 0.000 2.780 326 K HA 0.000 4.304 4.320 -0.027 0.000 0.191 326 K CA 0.000 56.330 56.287 0.071 0.000 0.838 326 K CB 0.000 32.570 32.500 0.116 0.000 1.064 326 K HN 0.000 nan 8.250 nan 0.000 0.543