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 3mmc_1_B DATA FIRST_RESID 4 DATA SEQUENCE EGVKTDFGPP YFRDLLHPVI AKNYGKWKYH EVVKPGVIKR VAESGDVIYV DATA SEQUENCE VRFGTPRLLS IYTVRELCDI ADKYSDGYLR WTSRNNVEFF VTDESKIDDL DATA SEQUENCE INEVQERVGF PCGGTWDAVK GEYGLSNIVH TQGWIHCHTP AIDASGIVKA DATA SEQUENCE VMDELYEYFT DHKLPAMCRI SLACCANMCG AVHASDIAIV GIHRTPPIPN DATA SEQUENCE DEAIRKTcEI PSTVAACPTG ALKPDMKNKT IKVDVEKCMY CGNCYTMcPG DATA SEQUENCE MPLFDPENDG AAIMVGGKLS EARRMPELSK VVVPWVPNEP PRWPTLVKYV DATA SEQUENCE KQILEAWAAN ANKHERLIEW VDRIGWERFF ELTGLEFTQH LIDDYRITPY DATA SEQUENCE FYSEFRASTQ FKW 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.602 176.600 0.004 0.000 1.382 4 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 4 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 5 G N 1.307 110.110 108.800 0.005 0.000 2.612 5 G HA2 -0.087 3.873 3.960 0.001 0.000 0.686 5 G HA3 -0.087 3.873 3.960 0.001 0.000 0.686 5 G C -0.750 174.158 174.900 0.013 0.000 1.274 5 G CA -0.284 44.822 45.100 0.011 0.000 0.849 5 G HN 0.449 nan 8.290 nan 0.000 0.595 6 V N 1.587 121.515 119.914 0.023 0.000 2.555 6 V HA 0.267 4.387 4.120 0.001 0.000 0.286 6 V C 1.189 177.315 176.094 0.053 0.000 1.044 6 V CA 0.043 62.363 62.300 0.032 0.000 1.026 6 V CB 1.242 33.091 31.823 0.043 0.000 0.981 6 V HN 0.671 nan 8.190 nan 0.000 0.480 7 K N 3.434 123.859 120.400 0.041 0.000 2.412 7 K HA 0.396 4.716 4.320 0.001 0.000 0.281 7 K C 0.336 177.105 176.600 0.282 0.000 1.027 7 K CA 0.063 56.395 56.287 0.075 0.000 0.989 7 K CB 0.726 33.154 32.500 -0.121 0.000 0.935 7 K HN 0.986 nan 8.250 nan 0.000 0.475 8 T N -1.258 113.494 114.554 0.330 0.000 2.812 8 T HA 0.261 4.612 4.350 0.001 0.000 0.294 8 T C -0.680 174.158 174.700 0.230 0.000 1.159 8 T CA -0.901 61.373 62.100 0.290 0.000 1.008 8 T CB 1.133 70.070 68.868 0.114 0.000 1.289 8 T HN 0.659 nan 8.240 nan 0.000 0.514 9 D N -0.275 120.119 120.400 -0.011 0.000 2.811 9 D HA -0.171 4.469 4.640 0.001 0.000 0.231 9 D C 0.261 176.564 176.300 0.005 0.000 1.157 9 D CA 1.438 55.411 54.000 -0.046 0.000 0.716 9 D CB -1.716 39.093 40.800 0.015 0.000 1.077 9 D HN 0.633 nan 8.370 nan 0.000 0.428 10 F N -1.788 118.173 119.950 0.018 0.000 2.714 10 F HA 0.447 4.974 4.527 0.001 0.000 0.294 10 F C 1.593 177.411 175.800 0.030 0.000 1.120 10 F CA 0.233 58.244 58.000 0.019 0.000 1.398 10 F CB -0.016 38.995 39.000 0.017 0.000 1.120 10 F HN 0.205 nan 8.300 nan 0.000 0.589 11 G N 1.501 110.110 108.800 -0.318 0.000 2.725 11 G HA2 -0.111 3.849 3.960 0.001 0.000 0.220 11 G HA3 -0.111 3.849 3.960 0.001 0.000 0.220 11 G C -2.672 172.224 174.900 -0.007 0.000 1.357 11 G CA -0.751 44.273 45.100 -0.125 0.000 0.866 11 G HN 0.363 nan 8.290 nan 0.000 0.548 12 P HA 0.445 nan 4.420 nan 0.000 0.276 12 P C -2.255 175.158 177.300 0.187 0.000 1.244 12 P CA -0.982 62.188 63.100 0.115 0.000 0.801 12 P CB -0.107 31.658 31.700 0.108 0.000 1.006 13 P HA 0.017 nan 4.420 nan 0.000 0.267 13 P C -0.623 176.822 177.300 0.241 0.000 1.200 13 P CA 0.019 63.239 63.100 0.200 0.000 0.772 13 P CB 0.081 31.878 31.700 0.162 0.000 0.855 14 Y N 3.271 123.616 120.300 0.076 0.000 2.496 14 Y HA 0.072 4.622 4.550 0.001 0.000 0.334 14 Y C 1.347 177.225 175.900 -0.037 0.000 1.080 14 Y CA -0.836 57.276 58.100 0.020 0.000 1.355 14 Y CB -0.039 38.373 38.460 -0.079 0.000 1.193 14 Y HN 0.373 nan 8.280 nan 0.000 0.523 15 F N 3.226 122.984 119.950 -0.320 0.000 2.365 15 F HA 0.016 4.543 4.527 0.001 0.000 0.300 15 F C 1.932 177.553 175.800 -0.298 0.000 1.090 15 F CA 1.125 59.004 58.000 -0.202 0.000 1.408 15 F CB -0.446 38.480 39.000 -0.123 0.000 1.060 15 F HN 0.456 nan 8.300 nan 0.000 0.534 16 R N 0.613 120.105 120.500 -1.680 0.000 2.148 16 R HA -0.094 4.246 4.340 0.001 0.000 0.223 16 R C 1.100 177.130 176.300 -0.451 0.000 1.088 16 R CA 1.278 56.693 56.100 -1.142 0.000 0.985 16 R CB -0.376 29.036 30.300 -1.481 0.000 0.880 16 R HN 0.237 nan 8.270 nan 0.000 0.451 17 D N 0.086 120.301 120.400 -0.309 0.000 2.350 17 D HA -0.078 4.562 4.640 0.001 0.000 0.216 17 D C 0.990 177.312 176.300 0.038 0.000 0.968 17 D CA 0.846 54.812 54.000 -0.057 0.000 0.894 17 D CB 0.238 41.060 40.800 0.035 0.000 0.909 17 D HN 0.269 nan 8.370 nan 0.000 0.520 18 L N -0.021 121.231 121.223 0.048 0.000 2.857 18 L HA 0.253 4.594 4.340 0.001 0.000 0.249 18 L C 0.174 177.191 176.870 0.245 0.000 1.172 18 L CA -0.120 54.852 54.840 0.219 0.000 0.980 18 L CB 0.382 42.571 42.059 0.216 0.000 1.299 18 L HN -0.131 nan 8.230 nan 0.000 0.535 19 L N -0.278 120.962 121.223 0.028 0.000 2.334 19 L HA 0.284 4.624 4.340 0.001 0.000 0.277 19 L C 0.691 177.206 176.870 -0.591 0.000 1.075 19 L CA -0.648 54.117 54.840 -0.125 0.000 0.804 19 L CB 0.745 42.784 42.059 -0.034 0.000 1.174 19 L HN 0.077 nan 8.230 nan 0.000 0.438 20 H N 4.228 122.761 119.070 -0.895 0.000 3.001 20 H HA -0.014 4.543 4.556 0.001 0.000 0.334 20 H C -1.830 173.206 175.328 -0.488 0.000 1.034 20 H CA -1.000 54.444 56.048 -1.006 0.000 1.420 20 H CB 1.444 30.877 29.762 -0.548 0.000 1.405 20 H HN 0.345 nan 8.280 nan 0.000 0.593 21 P HA -0.203 nan 4.420 nan 0.000 0.217 21 P C 1.690 179.018 177.300 0.047 0.000 1.151 21 P CA 1.056 64.080 63.100 -0.127 0.000 0.849 21 P CB 0.278 31.898 31.700 -0.134 0.000 0.787 22 V N -0.837 119.248 119.914 0.285 0.000 2.358 22 V HA -0.203 3.917 4.120 0.001 0.000 0.246 22 V C 2.336 178.465 176.094 0.059 0.000 1.047 22 V CA 1.508 63.892 62.300 0.139 0.000 1.035 22 V CB -0.985 30.907 31.823 0.116 0.000 0.658 22 V HN 0.059 nan 8.190 nan 0.000 0.452 23 I N 0.590 121.201 120.570 0.069 0.000 2.202 23 I HA -0.200 3.971 4.170 0.001 0.000 0.242 23 I C 2.740 178.938 176.117 0.135 0.000 1.091 23 I CA 1.430 62.798 61.300 0.113 0.000 1.368 23 I CB -0.715 37.248 38.000 -0.062 0.000 1.058 23 I HN 0.267 nan 8.210 nan 0.000 0.410 24 A N 1.098 123.950 122.820 0.053 0.000 1.892 24 A HA -0.308 4.012 4.320 0.001 0.000 0.218 24 A C 2.418 180.007 177.584 0.009 0.000 1.188 24 A CA 2.331 54.384 52.037 0.028 0.000 0.631 24 A CB -0.667 18.293 19.000 -0.066 0.000 0.822 24 A HN 0.422 nan 8.150 nan 0.000 0.447 25 K N -0.793 119.589 120.400 -0.029 0.000 2.057 25 K HA -0.134 4.186 4.320 0.001 0.000 0.207 25 K C 0.983 177.507 176.600 -0.127 0.000 1.049 25 K CA 1.615 57.862 56.287 -0.068 0.000 0.931 25 K CB -0.161 32.298 32.500 -0.068 0.000 0.714 25 K HN 0.463 nan 8.250 nan 0.000 0.440 26 N N -0.082 118.486 118.700 -0.220 0.000 2.236 26 N HA -0.059 4.681 4.740 0.001 0.000 0.196 26 N C -0.621 174.548 175.510 -0.569 0.000 1.114 26 N CA -0.109 52.628 53.050 -0.521 0.000 0.859 26 N CB 0.144 38.093 38.487 -0.898 0.000 0.982 26 N HN 0.156 nan 8.380 nan 0.000 0.493 27 Y N 2.051 122.184 120.300 -0.278 0.000 2.910 27 Y HA -0.095 4.455 4.550 0.001 0.000 0.358 27 Y C 1.583 177.418 175.900 -0.110 0.000 1.293 27 Y CA 1.193 59.249 58.100 -0.073 0.000 1.630 27 Y CB -0.157 38.308 38.460 0.007 0.000 1.178 27 Y HN 0.414 nan 8.280 nan 0.000 0.550 28 G N 4.476 113.199 108.800 -0.127 0.000 2.168 28 G HA2 -0.343 3.618 3.960 0.001 0.000 0.257 28 G HA3 -0.343 3.618 3.960 0.001 0.000 0.257 28 G C 0.327 175.174 174.900 -0.090 0.000 0.997 28 G CA 0.474 45.557 45.100 -0.027 0.000 0.708 28 G HN 0.643 nan 8.290 nan 0.000 0.520 29 K N -0.807 119.381 120.400 -0.352 0.000 3.271 29 K HA 0.291 4.611 4.320 0.001 0.000 0.192 29 K C -0.477 175.827 176.600 -0.494 0.000 1.108 29 K CA -0.611 55.469 56.287 -0.345 0.000 0.902 29 K CB 0.547 32.856 32.500 -0.318 0.000 0.889 29 K HN 0.347 nan 8.250 nan 0.000 0.520 30 W N 0.855 122.114 121.300 -0.068 0.000 2.438 30 W HA 0.327 4.987 4.660 0.000 0.000 0.324 30 W C 1.383 177.857 176.519 -0.076 0.000 1.119 30 W CA -0.645 56.644 57.345 -0.094 0.000 1.221 30 W CB 1.243 30.645 29.460 -0.097 0.000 1.253 30 W HN 0.077 nan 8.180 nan 0.000 0.555 31 K N 1.161 121.630 120.400 0.115 0.000 2.063 31 K HA 0.020 4.340 4.320 0.001 0.000 0.204 31 K C -0.563 176.138 176.600 0.168 0.000 1.039 31 K CA 0.985 57.313 56.287 0.068 0.000 0.957 31 K CB 0.208 32.677 32.500 -0.052 0.000 0.764 31 K HN 0.533 nan 8.250 nan 0.000 0.447 32 Y N -1.363 119.001 120.300 0.107 0.000 2.677 32 Y HA 0.341 4.891 4.550 0.001 0.000 0.334 32 Y C -1.057 174.854 175.900 0.019 0.000 1.196 32 Y CA -1.602 56.523 58.100 0.042 0.000 1.059 32 Y CB 0.424 38.858 38.460 -0.042 0.000 1.315 32 Y HN 0.066 nan 8.280 nan 0.000 0.455 33 H N 0.261 119.434 119.070 0.171 0.000 2.567 33 H HA 0.767 5.323 4.556 0.001 0.000 0.345 33 H C -1.540 173.876 175.328 0.148 0.000 1.169 33 H CA -0.850 55.218 56.048 0.032 0.000 1.227 33 H CB 2.605 32.294 29.762 -0.122 0.000 1.607 33 H HN 0.929 nan 8.280 nan 0.000 0.534 34 E N 1.803 121.990 120.200 -0.021 0.000 2.274 34 E HA 0.250 4.600 4.350 0.001 0.000 0.269 34 E C -1.253 175.352 176.600 0.009 0.000 0.891 34 E CA -0.816 55.538 56.400 -0.076 0.000 0.784 34 E CB 2.865 32.585 29.700 0.033 0.000 1.225 34 E HN 0.413 nan 8.360 nan 0.000 0.412 35 V N 5.120 125.030 119.914 -0.007 0.000 2.421 35 V HA -0.019 4.102 4.120 0.001 0.000 0.271 35 V C 1.230 177.337 176.094 0.023 0.000 1.031 35 V CA 0.234 62.539 62.300 0.008 0.000 1.032 35 V CB 0.782 32.590 31.823 -0.025 0.000 1.009 35 V HN 0.651 nan 8.190 nan 0.000 0.477 36 V N 5.008 124.944 119.914 0.035 0.000 2.273 36 V HA 0.003 4.124 4.120 0.001 0.000 0.242 36 V C 0.822 176.913 176.094 -0.006 0.000 1.035 36 V CA 1.796 64.117 62.300 0.034 0.000 1.013 36 V CB -0.391 31.473 31.823 0.068 0.000 0.652 36 V HN 1.037 nan 8.190 nan 0.000 0.452 37 K N -0.946 119.430 120.400 -0.039 0.000 2.571 37 K HA 0.438 4.759 4.320 0.001 0.000 0.289 37 K C -3.303 173.181 176.600 -0.194 0.000 1.028 37 K CA -1.971 54.246 56.287 -0.116 0.000 0.895 37 K CB 1.212 33.638 32.500 -0.124 0.000 1.534 37 K HN -0.174 nan 8.250 nan 0.000 0.421 38 P HA 0.019 nan 4.420 nan 0.000 0.262 38 P C 0.460 177.606 177.300 -0.257 0.000 1.182 38 P CA 1.794 64.610 63.100 -0.473 0.000 0.761 38 P CB 0.457 31.831 31.700 -0.544 0.000 0.795 39 G N 1.397 110.070 108.800 -0.211 0.000 2.199 39 G HA2 -0.196 3.765 3.960 0.001 0.000 0.254 39 G HA3 -0.196 3.765 3.960 0.001 0.000 0.254 39 G C -0.116 174.640 174.900 -0.240 0.000 0.982 39 G CA -0.029 44.907 45.100 -0.275 0.000 0.632 39 G HN 0.542 nan 8.290 nan 0.000 0.529 40 V N 1.644 121.466 119.914 -0.153 0.000 2.447 40 V HA 0.624 4.745 4.120 0.001 0.000 0.292 40 V C -0.047 176.034 176.094 -0.021 0.000 1.021 40 V CA -0.637 61.613 62.300 -0.083 0.000 0.850 40 V CB 1.593 33.373 31.823 -0.073 0.000 1.005 40 V HN 0.321 nan 8.190 nan 0.000 0.426 41 I N 4.293 124.856 120.570 -0.012 0.000 2.389 41 I HA 0.481 4.652 4.170 0.001 0.000 0.288 41 I C -0.049 176.074 176.117 0.011 0.000 0.999 41 I CA -0.643 60.649 61.300 -0.013 0.000 1.129 41 I CB 1.949 39.886 38.000 -0.105 0.000 1.288 41 I HN 0.501 nan 8.210 nan 0.000 0.444 42 K N 7.081 127.484 120.400 0.006 0.000 2.227 42 K HA 0.495 4.816 4.320 0.001 0.000 0.280 42 K C -0.706 175.776 176.600 -0.198 0.000 1.041 42 K CA -0.514 55.662 56.287 -0.185 0.000 0.905 42 K CB 0.856 33.286 32.500 -0.116 0.000 1.068 42 K HN 0.566 nan 8.250 nan 0.000 0.470 43 R N 2.946 123.261 120.500 -0.308 0.000 2.437 43 R HA 0.362 4.702 4.340 0.001 0.000 0.310 43 R C -1.192 175.017 176.300 -0.153 0.000 0.955 43 R CA -0.898 55.026 56.100 -0.293 0.000 0.851 43 R CB 2.004 31.940 30.300 -0.606 0.000 1.161 43 R HN 0.286 nan 8.270 nan 0.000 0.446 44 V N 2.803 122.608 119.914 -0.182 0.000 2.357 44 V HA 0.475 4.595 4.120 0.001 0.000 0.284 44 V C 0.266 176.356 176.094 -0.007 0.000 1.018 44 V CA -0.788 61.376 62.300 -0.226 0.000 0.841 44 V CB 1.408 32.800 31.823 -0.719 0.000 0.991 44 V HN 0.921 nan 8.190 nan 0.000 0.437 45 A N 3.173 125.999 122.820 0.009 0.000 2.286 45 A HA 0.504 4.824 4.320 0.001 0.000 0.286 45 A C 1.016 178.495 177.584 -0.175 0.000 1.097 45 A CA -0.318 51.597 52.037 -0.203 0.000 0.821 45 A CB 0.347 19.048 19.000 -0.499 0.000 1.076 45 A HN 0.910 nan 8.150 nan 0.000 0.490 46 E N 0.251 120.341 120.200 -0.184 0.000 2.209 46 E HA -0.180 4.170 4.350 0.001 0.000 0.196 46 E C 2.053 178.587 176.600 -0.110 0.000 0.993 46 E CA 1.724 58.053 56.400 -0.119 0.000 0.819 46 E CB -0.060 29.578 29.700 -0.103 0.000 0.745 46 E HN 0.820 nan 8.360 nan 0.000 0.477 47 S N -1.408 114.205 115.700 -0.145 0.000 2.474 47 S HA 0.012 4.483 4.470 0.001 0.000 0.235 47 S C 1.729 176.281 174.600 -0.079 0.000 0.997 47 S CA 0.695 58.829 58.200 -0.109 0.000 0.949 47 S CB 0.244 63.367 63.200 -0.129 0.000 0.766 47 S HN 0.409 nan 8.310 nan 0.000 0.517 48 G N 0.647 109.398 108.800 -0.083 0.000 2.213 48 G HA2 -0.187 3.774 3.960 0.001 0.000 0.226 48 G HA3 -0.187 3.774 3.960 0.001 0.000 0.226 48 G C -0.322 174.545 174.900 -0.054 0.000 0.992 48 G CA -0.011 45.056 45.100 -0.056 0.000 0.632 48 G HN 0.538 nan 8.290 nan 0.000 0.511 49 D N 0.444 120.802 120.400 -0.070 0.000 2.423 49 D HA 0.429 5.069 4.640 0.001 0.000 0.238 49 D C 0.258 176.539 176.300 -0.032 0.000 1.142 49 D CA 0.572 54.546 54.000 -0.044 0.000 0.884 49 D CB 1.943 42.709 40.800 -0.057 0.000 1.199 49 D HN 0.189 nan 8.370 nan 0.000 0.438 50 V N 3.376 123.274 119.914 -0.028 0.000 2.531 50 V HA 0.437 4.557 4.120 0.001 0.000 0.301 50 V C 0.054 176.073 176.094 -0.125 0.000 1.034 50 V CA -0.756 61.480 62.300 -0.106 0.000 0.865 50 V CB 2.033 33.764 31.823 -0.153 0.000 0.995 50 V HN 0.389 nan 8.190 nan 0.000 0.424 51 I N 3.991 124.451 120.570 -0.183 0.000 2.608 51 I HA 0.589 4.759 4.170 0.001 0.000 0.295 51 I C -1.467 174.459 176.117 -0.319 0.000 1.049 51 I CA -0.629 60.584 61.300 -0.146 0.000 1.063 51 I CB 2.196 40.178 38.000 -0.030 0.000 1.248 51 I HN 0.565 nan 8.210 nan 0.000 0.424 52 Y N 5.688 126.009 120.300 0.036 0.000 2.331 52 Y HA 0.489 5.040 4.550 0.001 0.000 0.338 52 Y C -0.229 175.698 175.900 0.046 0.000 0.992 52 Y CA -0.779 57.332 58.100 0.020 0.000 1.121 52 Y CB 1.607 40.077 38.460 0.016 0.000 1.184 52 Y HN 0.105 nan 8.280 nan 0.000 0.469 53 V N 5.195 125.181 119.914 0.121 0.000 2.350 53 V HA 0.322 4.442 4.120 0.001 0.000 0.276 53 V C -0.360 175.738 176.094 0.007 0.000 1.028 53 V CA -0.840 61.508 62.300 0.080 0.000 0.860 53 V CB 0.968 32.810 31.823 0.031 0.000 0.990 53 V HN 0.515 nan 8.190 nan 0.000 0.453 54 V N 6.011 125.931 119.914 0.010 0.000 2.370 54 V HA 0.496 4.616 4.120 0.001 0.000 0.283 54 V C 0.220 176.237 176.094 -0.127 0.000 1.023 54 V CA -0.664 61.594 62.300 -0.070 0.000 0.857 54 V CB 1.397 33.214 31.823 -0.012 0.000 0.985 54 V HN 0.854 nan 8.190 nan 0.000 0.443 55 R N 3.947 124.244 120.500 -0.338 0.000 2.393 55 R HA 0.689 5.029 4.340 0.001 0.000 0.310 55 R C -1.756 174.299 176.300 -0.409 0.000 0.968 55 R CA -0.404 55.554 56.100 -0.236 0.000 0.867 55 R CB 1.098 31.297 30.300 -0.169 0.000 1.124 55 R HN 0.548 nan 8.270 nan 0.000 0.450 56 F N 1.043 121.080 119.950 0.145 0.000 2.565 56 F HA 0.423 4.950 4.527 0.001 0.000 0.313 56 F C 0.888 176.834 175.800 0.243 0.000 1.091 56 F CA -0.810 57.336 58.000 0.244 0.000 0.915 56 F CB 2.050 41.221 39.000 0.285 0.000 1.208 56 F HN 0.618 nan 8.300 nan 0.000 0.453 57 G N 0.559 109.624 108.800 0.442 0.000 2.527 57 G HA2 0.500 4.460 3.960 0.001 0.000 0.248 57 G HA3 0.500 4.460 3.960 0.001 0.000 0.248 57 G C -0.529 174.211 174.900 -0.266 0.000 1.231 57 G CA -0.081 45.027 45.100 0.014 0.000 0.838 57 G HN 0.788 nan 8.290 nan 0.000 0.570 58 T N -1.277 113.059 114.554 -0.363 0.000 2.900 58 T HA 0.614 4.965 4.350 0.001 0.000 0.303 58 T C -2.274 172.220 174.700 -0.344 0.000 1.142 58 T CA -1.377 60.303 62.100 -0.700 0.000 1.007 58 T CB 2.702 71.349 68.868 -0.369 0.000 1.156 58 T HN 0.233 nan 8.240 nan 0.000 0.490 59 P HA 0.143 nan 4.420 nan 0.000 0.249 59 P C 0.972 178.304 177.300 0.054 0.000 1.241 59 P CA 0.027 63.088 63.100 -0.065 0.000 0.781 59 P CB -0.025 31.671 31.700 -0.007 0.000 1.088 60 R N -2.005 118.516 120.500 0.036 0.000 1.384 60 R HA -0.244 4.097 4.340 0.001 0.000 0.053 60 R C 0.266 176.588 176.300 0.036 0.000 0.951 60 R CA 1.395 57.523 56.100 0.046 0.000 1.970 60 R CB -1.966 28.331 30.300 -0.004 0.000 0.294 60 R HN 0.233 nan 8.270 nan 0.000 0.723 61 L N 3.119 124.379 121.223 0.063 0.000 2.500 61 L HA 0.313 4.654 4.340 0.001 0.000 0.272 61 L C -0.528 176.403 176.870 0.102 0.000 1.149 61 L CA 0.838 55.715 54.840 0.063 0.000 0.897 61 L CB 0.422 42.529 42.059 0.081 0.000 1.178 61 L HN 0.230 nan 8.230 nan 0.000 0.473 62 L N 4.177 125.458 121.223 0.096 0.000 2.346 62 L HA 0.446 4.786 4.340 0.001 0.000 0.274 62 L C 0.414 177.358 176.870 0.122 0.000 1.007 62 L CA -0.689 54.247 54.840 0.159 0.000 0.818 62 L CB 1.880 44.055 42.059 0.194 0.000 1.284 62 L HN 0.592 nan 8.230 nan 0.000 0.424 63 S N 1.492 117.286 115.700 0.157 0.000 2.549 63 S HA 0.165 4.635 4.470 0.001 0.000 0.279 63 S C 1.414 176.057 174.600 0.071 0.000 1.321 63 S CA -0.618 57.669 58.200 0.146 0.000 1.054 63 S CB 0.491 63.827 63.200 0.228 0.000 0.899 63 S HN 0.553 nan 8.310 nan 0.000 0.497 64 I N 2.696 123.233 120.570 -0.054 0.000 2.399 64 I HA -0.195 3.975 4.170 0.001 0.000 0.254 64 I C 1.186 177.135 176.117 -0.280 0.000 1.146 64 I CA 1.658 62.831 61.300 -0.212 0.000 1.412 64 I CB -0.638 37.146 38.000 -0.360 0.000 1.076 64 I HN 0.696 nan 8.210 nan 0.000 0.432 65 Y N 1.776 122.105 120.300 0.049 0.000 2.395 65 Y HA -0.068 4.482 4.550 0.001 0.000 0.293 65 Y C 2.829 178.752 175.900 0.038 0.000 1.123 65 Y CA 1.466 59.589 58.100 0.038 0.000 1.227 65 Y CB -0.757 37.720 38.460 0.028 0.000 1.012 65 Y HN 0.136 nan 8.280 nan 0.000 0.552 66 T N -0.534 114.121 114.554 0.167 0.000 2.737 66 T HA -0.148 4.203 4.350 0.001 0.000 0.265 66 T C 2.157 176.924 174.700 0.112 0.000 1.038 66 T CA 1.439 63.606 62.100 0.110 0.000 1.144 66 T CB -0.678 68.282 68.868 0.154 0.000 0.866 66 T HN 0.079 nan 8.240 nan 0.000 0.434 67 V N 1.700 121.693 119.914 0.132 0.000 2.282 67 V HA -0.251 3.869 4.120 0.001 0.000 0.249 67 V C 2.657 178.818 176.094 0.112 0.000 1.057 67 V CA 1.772 64.166 62.300 0.157 0.000 1.032 67 V CB -0.598 31.291 31.823 0.110 0.000 0.645 67 V HN 0.396 nan 8.190 nan 0.000 0.447 68 R N -0.362 120.174 120.500 0.059 0.000 2.091 68 R HA -0.208 4.133 4.340 0.001 0.000 0.238 68 R C 2.338 178.678 176.300 0.066 0.000 1.136 68 R CA 1.890 58.022 56.100 0.053 0.000 0.959 68 R CB -0.346 29.976 30.300 0.037 0.000 0.856 68 R HN 0.633 nan 8.270 nan 0.000 0.437 69 E N 0.590 120.828 120.200 0.064 0.000 2.085 69 E HA -0.196 4.155 4.350 0.001 0.000 0.194 69 E C 2.017 178.644 176.600 0.045 0.000 0.994 69 E CA 1.139 57.560 56.400 0.035 0.000 0.801 69 E CB -0.114 29.582 29.700 -0.007 0.000 0.743 69 E HN 0.285 nan 8.360 nan 0.000 0.453 70 L N 0.210 121.478 121.223 0.074 0.000 2.141 70 L HA -0.203 4.137 4.340 0.001 0.000 0.209 70 L C 2.467 179.445 176.870 0.181 0.000 1.094 70 L CA 0.538 55.465 54.840 0.144 0.000 0.763 70 L CB -0.266 41.887 42.059 0.157 0.000 0.908 70 L HN 0.334 nan 8.230 nan 0.000 0.437 71 C N -0.278 119.098 119.300 0.127 0.000 2.446 71 C HA -0.137 4.323 4.460 0.001 0.000 0.277 71 C C 2.428 177.477 174.990 0.099 0.000 1.275 71 C CA 0.443 59.526 59.018 0.109 0.000 1.727 71 C CB -0.681 27.105 27.740 0.077 0.000 2.010 71 C HN 0.544 nan 8.230 nan 0.000 0.486 72 D N 1.023 121.469 120.400 0.076 0.000 2.123 72 D HA -0.099 4.542 4.640 0.001 0.000 0.196 72 D C 1.879 178.218 176.300 0.066 0.000 0.992 72 D CA 1.242 55.273 54.000 0.051 0.000 0.833 72 D CB -0.416 40.404 40.800 0.033 0.000 0.954 72 D HN 0.460 nan 8.370 nan 0.000 0.455 73 I N 1.072 121.702 120.570 0.099 0.000 2.226 73 I HA -0.248 3.923 4.170 0.001 0.000 0.245 73 I C 2.472 178.732 176.117 0.238 0.000 1.100 73 I CA 1.066 62.445 61.300 0.133 0.000 1.374 73 I CB -0.223 37.788 38.000 0.018 0.000 1.057 73 I HN -0.077 nan 8.210 nan 0.000 0.413 74 A N 0.385 123.416 122.820 0.351 0.000 1.933 74 A HA -0.234 4.086 4.320 0.001 0.000 0.218 74 A C 1.921 179.642 177.584 0.228 0.000 1.175 74 A CA 2.009 54.288 52.037 0.404 0.000 0.628 74 A CB -0.560 18.632 19.000 0.319 0.000 0.814 74 A HN 0.339 nan 8.150 nan 0.000 0.444 75 D N -0.644 119.826 120.400 0.118 0.000 2.178 75 D HA -0.123 4.518 4.640 0.001 0.000 0.201 75 D C 1.874 178.179 176.300 0.009 0.000 0.980 75 D CA 1.435 55.463 54.000 0.046 0.000 0.842 75 D CB -0.129 40.677 40.800 0.011 0.000 0.948 75 D HN 0.614 nan 8.370 nan 0.000 0.472 76 K N -1.007 119.368 120.400 -0.043 0.000 2.116 76 K HA -0.070 4.250 4.320 0.001 0.000 0.203 76 K C 1.209 177.581 176.600 -0.379 0.000 1.052 76 K CA 0.836 56.966 56.287 -0.261 0.000 0.952 76 K CB 0.183 32.438 32.500 -0.408 0.000 0.729 76 K HN 0.176 nan 8.250 nan 0.000 0.446 77 Y N -1.099 119.239 120.300 0.064 0.000 2.467 77 Y HA 0.114 4.664 4.550 0.001 0.000 0.259 77 Y C 1.202 177.209 175.900 0.178 0.000 1.084 77 Y CA 0.027 58.171 58.100 0.074 0.000 1.275 77 Y CB 1.259 39.704 38.460 -0.025 0.000 1.208 77 Y HN 0.062 nan 8.280 nan 0.000 0.511 78 S N -1.398 114.542 115.700 0.401 0.000 2.809 78 S HA 0.163 4.633 4.470 0.001 0.000 0.248 78 S C -0.376 174.555 174.600 0.551 0.000 1.071 78 S CA -0.372 58.133 58.200 0.508 0.000 1.059 78 S CB -0.325 63.222 63.200 0.579 0.000 0.923 78 S HN 0.339 nan 8.310 nan 0.000 0.516 79 D N 1.341 121.959 120.400 0.363 0.000 2.955 79 D HA -0.198 4.442 4.640 0.001 0.000 0.226 79 D C 1.013 177.392 176.300 0.131 0.000 1.178 79 D CA 1.401 55.561 54.000 0.267 0.000 0.808 79 D CB -1.673 39.291 40.800 0.273 0.000 1.099 79 D HN 1.261 nan 8.370 nan 0.000 0.421 80 G N -0.812 108.032 108.800 0.074 0.000 2.132 80 G HA2 -0.305 3.655 3.960 0.001 0.000 0.234 80 G HA3 -0.305 3.655 3.960 0.001 0.000 0.234 80 G C -0.181 174.483 174.900 -0.393 0.000 0.989 80 G CA 0.306 45.291 45.100 -0.192 0.000 0.676 80 G HN 0.456 nan 8.290 nan 0.000 0.522 81 Y N -0.585 119.886 120.300 0.285 0.000 2.499 81 Y HA 0.784 5.334 4.550 0.001 0.000 0.347 81 Y C 0.517 176.635 175.900 0.364 0.000 0.987 81 Y CA -0.726 57.596 58.100 0.368 0.000 1.044 81 Y CB 2.020 40.764 38.460 0.474 0.000 1.245 81 Y HN 0.581 nan 8.280 nan 0.000 0.461 82 L N 0.511 121.991 121.223 0.428 0.000 2.838 82 L HA 0.861 5.201 4.340 0.001 0.000 0.266 82 L C -1.553 175.354 176.870 0.062 0.000 1.040 82 L CA -1.350 53.408 54.840 -0.137 0.000 0.906 82 L CB 2.869 44.571 42.059 -0.595 0.000 1.501 82 L HN 0.768 nan 8.230 nan 0.000 0.407 83 R N -0.647 119.714 120.500 -0.231 0.000 2.764 83 R HA 0.582 4.922 4.340 0.001 0.000 0.270 83 R C -1.962 174.274 176.300 -0.106 0.000 1.014 83 R CA -0.874 55.282 56.100 0.092 0.000 0.904 83 R CB 1.525 32.001 30.300 0.293 0.000 1.236 83 R HN 0.734 nan 8.270 nan 0.000 0.466 84 W N 1.162 122.467 121.300 0.008 0.000 2.485 84 W HA 0.363 5.023 4.660 0.001 0.000 0.364 84 W C 0.115 176.647 176.519 0.022 0.000 1.171 84 W CA -0.476 56.873 57.345 0.006 0.000 1.304 84 W CB 2.333 31.800 29.460 0.012 0.000 1.335 84 W HN 0.754 nan 8.180 nan 0.000 0.643 85 T N -2.221 112.476 114.554 0.239 0.000 2.937 85 T HA 0.167 4.517 4.350 0.001 0.000 0.283 85 T C 1.025 175.819 174.700 0.156 0.000 1.012 85 T CA -0.331 61.858 62.100 0.148 0.000 0.997 85 T CB 1.417 70.350 68.868 0.110 0.000 1.136 85 T HN 0.351 nan 8.240 nan 0.000 0.551 86 S N -0.393 115.373 115.700 0.110 0.000 2.603 86 S HA 0.019 4.489 4.470 0.001 0.000 0.229 86 S C 1.273 175.923 174.600 0.082 0.000 0.972 86 S CA -0.108 58.142 58.200 0.083 0.000 0.935 86 S CB -0.514 62.722 63.200 0.060 0.000 0.769 86 S HN 0.734 nan 8.310 nan 0.000 0.536 87 R N 1.245 121.814 120.500 0.114 0.000 2.507 87 R HA 0.285 4.625 4.340 0.001 0.000 0.298 87 R C -0.322 176.060 176.300 0.136 0.000 0.999 87 R CA -0.094 56.073 56.100 0.111 0.000 1.082 87 R CB -0.052 30.323 30.300 0.125 0.000 1.246 87 R HN 0.303 nan 8.270 nan 0.000 0.553 88 N N 0.585 119.384 118.700 0.166 0.000 2.776 88 N HA -0.195 4.545 4.740 0.001 0.000 0.249 88 N C -1.001 174.672 175.510 0.273 0.000 1.111 88 N CA 0.821 54.015 53.050 0.239 0.000 0.711 88 N CB -1.820 36.745 38.487 0.129 0.000 1.065 88 N HN 0.447 nan 8.380 nan 0.000 0.556 89 N N -0.453 118.380 118.700 0.222 0.000 2.463 89 N HA 0.493 5.234 4.740 0.001 0.000 0.270 89 N C -0.283 175.225 175.510 -0.004 0.000 1.205 89 N CA -0.471 52.676 53.050 0.161 0.000 0.974 89 N CB 1.757 40.354 38.487 0.184 0.000 1.197 89 N HN 0.027 nan 8.380 nan 0.000 0.504 90 V N 0.680 120.516 119.914 -0.130 0.000 2.513 90 V HA 0.334 4.454 4.120 0.001 0.000 0.299 90 V C -0.965 174.963 176.094 -0.277 0.000 1.035 90 V CA -0.347 61.611 62.300 -0.569 0.000 0.889 90 V CB 1.402 32.701 31.823 -0.873 0.000 0.988 90 V HN 0.639 nan 8.190 nan 0.000 0.440 91 E N 5.157 125.067 120.200 -0.485 0.000 2.238 91 E HA 0.518 4.868 4.350 0.001 0.000 0.267 91 E C -1.736 174.394 176.600 -0.782 0.000 0.887 91 E CA -0.384 55.788 56.400 -0.379 0.000 0.769 91 E CB 2.450 31.966 29.700 -0.307 0.000 1.187 91 E HN 0.563 nan 8.360 nan 0.000 0.416 92 F N 0.997 120.684 119.950 -0.437 0.000 2.523 92 F HA 0.499 5.027 4.527 0.001 0.000 0.329 92 F C -0.379 175.099 175.800 -0.537 0.000 1.061 92 F CA -0.929 56.763 58.000 -0.515 0.000 0.967 92 F CB 0.950 39.892 39.000 -0.096 0.000 1.218 92 F HN 0.319 nan 8.300 nan 0.000 0.480 93 F N 1.391 121.525 119.950 0.306 0.000 2.426 93 F HA 0.648 5.176 4.527 0.001 0.000 0.348 93 F C -0.534 175.372 175.800 0.178 0.000 1.124 93 F CA -1.222 56.870 58.000 0.152 0.000 1.008 93 F CB 1.238 40.255 39.000 0.027 0.000 1.139 93 F HN -0.032 nan 8.300 nan 0.000 0.452 94 V N 2.303 122.406 119.914 0.315 0.000 2.483 94 V HA 0.262 4.383 4.120 0.001 0.000 0.297 94 V C 0.623 176.896 176.094 0.299 0.000 1.027 94 V CA -0.535 61.937 62.300 0.287 0.000 0.855 94 V CB 1.707 33.662 31.823 0.220 0.000 0.995 94 V HN 0.932 nan 8.190 nan 0.000 0.424 95 T N -0.629 114.073 114.554 0.247 0.000 3.009 95 T HA 0.019 4.369 4.350 0.001 0.000 0.258 95 T C 0.609 175.458 174.700 0.248 0.000 1.063 95 T CA 0.461 62.696 62.100 0.225 0.000 1.139 95 T CB 0.089 69.068 68.868 0.185 0.000 0.890 95 T HN 0.506 nan 8.240 nan 0.000 0.471 96 D N 2.274 122.794 120.400 0.201 0.000 2.411 96 D HA 0.176 4.816 4.640 0.001 0.000 0.225 96 D C 1.148 177.479 176.300 0.052 0.000 1.156 96 D CA -0.386 53.696 54.000 0.136 0.000 0.874 96 D CB 1.448 42.316 40.800 0.114 0.000 1.034 96 D HN 0.464 nan 8.370 nan 0.000 0.502 97 E N 1.876 122.072 120.200 -0.007 0.000 2.204 97 E HA -0.209 4.141 4.350 0.001 0.000 0.195 97 E C 1.366 177.853 176.600 -0.188 0.000 0.990 97 E CA 1.581 57.796 56.400 -0.308 0.000 0.821 97 E CB -0.319 29.144 29.700 -0.394 0.000 0.750 97 E HN 0.250 nan 8.360 nan 0.000 0.477 98 S N -0.519 115.142 115.700 -0.065 0.000 2.547 98 S HA -0.013 4.458 4.470 0.001 0.000 0.235 98 S C 1.442 176.032 174.600 -0.017 0.000 0.980 98 S CA 0.352 58.529 58.200 -0.038 0.000 0.941 98 S CB -0.099 63.100 63.200 -0.003 0.000 0.763 98 S HN 0.144 nan 8.310 nan 0.000 0.532 99 K N 0.680 121.081 120.400 0.002 0.000 2.353 99 K HA 0.383 4.704 4.320 0.001 0.000 0.195 99 K C 1.594 178.176 176.600 -0.030 0.000 1.031 99 K CA 0.007 56.333 56.287 0.064 0.000 1.079 99 K CB -0.259 32.354 32.500 0.189 0.000 0.857 99 K HN 0.441 nan 8.250 nan 0.000 0.535 100 I N 1.764 122.271 120.570 -0.104 0.000 2.118 100 I HA -0.336 3.834 4.170 0.001 0.000 0.241 100 I C 1.524 177.543 176.117 -0.163 0.000 1.070 100 I CA 1.561 62.767 61.300 -0.157 0.000 1.327 100 I CB -0.215 37.650 38.000 -0.226 0.000 1.034 100 I HN 0.072 nan 8.210 nan 0.000 0.405 101 D N 0.574 120.897 120.400 -0.129 0.000 2.144 101 D HA -0.157 4.484 4.640 0.001 0.000 0.200 101 D C 1.778 178.007 176.300 -0.119 0.000 0.978 101 D CA 1.087 55.023 54.000 -0.106 0.000 0.833 101 D CB -0.456 40.299 40.800 -0.075 0.000 0.961 101 D HN 0.291 nan 8.370 nan 0.000 0.470 102 D N 0.321 120.653 120.400 -0.114 0.000 2.116 102 D HA -0.145 4.495 4.640 0.001 0.000 0.193 102 D C 2.126 178.187 176.300 -0.398 0.000 0.998 102 D CA 0.418 54.352 54.000 -0.110 0.000 0.836 102 D CB -0.401 40.452 40.800 0.088 0.000 0.951 102 D HN 0.149 nan 8.370 nan 0.000 0.449 103 L N 0.671 121.440 121.223 -0.756 0.000 1.989 103 L HA -0.142 4.198 4.340 0.001 0.000 0.211 103 L C 2.162 178.766 176.870 -0.443 0.000 1.071 103 L CA 1.531 55.736 54.840 -1.058 0.000 0.749 103 L CB -0.582 40.938 42.059 -0.899 0.000 0.890 103 L HN 0.032 nan 8.230 nan 0.000 0.431 104 I N 0.061 120.544 120.570 -0.145 0.000 2.208 104 I HA -0.324 3.846 4.170 0.001 0.000 0.245 104 I C 2.149 178.284 176.117 0.029 0.000 1.097 104 I CA 1.469 62.838 61.300 0.114 0.000 1.363 104 I CB -0.581 37.441 38.000 0.037 0.000 1.051 104 I HN 0.434 nan 8.210 nan 0.000 0.413 105 N N 0.383 119.048 118.700 -0.058 0.000 2.244 105 N HA -0.208 4.532 4.740 0.001 0.000 0.183 105 N C 1.792 177.259 175.510 -0.072 0.000 1.016 105 N CA 1.202 54.227 53.050 -0.042 0.000 0.866 105 N CB -0.134 38.331 38.487 -0.038 0.000 0.980 105 N HN 0.481 nan 8.380 nan 0.000 0.430 106 E N 0.687 120.804 120.200 -0.137 0.000 2.112 106 E HA -0.048 4.303 4.350 0.001 0.000 0.190 106 E C 1.848 178.335 176.600 -0.189 0.000 0.979 106 E CA 0.413 56.740 56.400 -0.121 0.000 0.814 106 E CB 0.237 29.900 29.700 -0.063 0.000 0.762 106 E HN -0.049 nan 8.360 nan 0.000 0.460 107 V N 0.966 120.686 119.914 -0.323 0.000 2.255 107 V HA -0.299 3.821 4.120 0.001 0.000 0.247 107 V C 2.407 178.361 176.094 -0.233 0.000 1.051 107 V CA 2.128 64.160 62.300 -0.447 0.000 1.018 107 V CB -0.662 30.552 31.823 -1.015 0.000 0.641 107 V HN 0.277 nan 8.190 nan 0.000 0.445 108 Q N -0.138 119.615 119.800 -0.079 0.000 2.077 108 Q HA -0.252 4.088 4.340 0.001 0.000 0.206 108 Q C 2.329 178.317 176.000 -0.020 0.000 0.989 108 Q CA 2.379 58.197 55.803 0.024 0.000 0.853 108 Q CB -0.356 28.428 28.738 0.077 0.000 0.907 108 Q HN 0.751 nan 8.270 nan 0.000 0.418 109 E N -0.322 119.852 120.200 -0.043 0.000 2.072 109 E HA -0.186 4.165 4.350 0.001 0.000 0.191 109 E C 1.852 178.413 176.600 -0.065 0.000 0.985 109 E CA 0.863 57.239 56.400 -0.041 0.000 0.801 109 E CB 0.116 29.796 29.700 -0.034 0.000 0.750 109 E HN 0.231 nan 8.360 nan 0.000 0.452 110 R N -0.342 120.094 120.500 -0.105 0.000 2.080 110 R HA -0.029 4.311 4.340 0.001 0.000 0.222 110 R C 2.302 178.503 176.300 -0.165 0.000 1.107 110 R CA 1.320 57.352 56.100 -0.115 0.000 0.980 110 R CB 0.358 30.592 30.300 -0.111 0.000 0.879 110 R HN 0.232 nan 8.270 nan 0.000 0.439 111 V N -4.664 115.088 119.914 -0.270 0.000 3.548 111 V HA 0.472 4.593 4.120 0.001 0.000 0.279 111 V C 0.878 176.763 176.094 -0.349 0.000 1.446 111 V CA 0.368 62.397 62.300 -0.451 0.000 1.023 111 V CB 0.706 32.009 31.823 -0.866 0.000 0.820 111 V HN 0.369 nan 8.190 nan 0.000 0.438 112 G N 0.845 109.574 108.800 -0.118 0.000 2.160 112 G HA2 -0.230 3.730 3.960 0.001 0.000 0.244 112 G HA3 -0.230 3.730 3.960 0.001 0.000 0.244 112 G C -0.463 174.651 174.900 0.357 0.000 1.022 112 G CA 0.317 45.476 45.100 0.098 0.000 0.741 112 G HN 0.459 nan 8.290 nan 0.000 0.508 113 F N 1.416 121.402 119.950 0.060 0.000 2.410 113 F HA 0.499 5.026 4.527 0.001 0.000 0.349 113 F C -1.480 174.477 175.800 0.261 0.000 1.117 113 F CA -3.724 54.350 58.000 0.125 0.000 1.104 113 F CB 1.556 40.615 39.000 0.099 0.000 1.122 113 F HN -0.064 nan 8.300 nan 0.000 0.483 114 P HA 0.117 nan 4.420 nan 0.000 0.290 114 P C -0.416 177.186 177.300 0.503 0.000 1.276 114 P CA -0.374 62.973 63.100 0.413 0.000 0.808 114 P CB 1.618 33.469 31.700 0.251 0.000 0.966 115 C N 3.355 122.849 119.300 0.324 0.000 2.632 115 C HA 0.674 5.134 4.460 0.001 0.000 0.415 115 C C 1.088 176.053 174.990 -0.042 0.000 1.332 115 C CA 1.868 60.803 59.018 -0.138 0.000 1.874 115 C CB -1.689 25.868 27.740 -0.306 0.000 2.596 115 C HN 0.908 nan 8.230 nan 0.000 0.590 116 G N 2.566 111.254 108.800 -0.187 0.000 2.403 116 G HA2 0.477 4.437 3.960 0.001 0.000 0.223 116 G HA3 0.477 4.437 3.960 0.001 0.000 0.223 116 G C 0.448 174.904 174.900 -0.742 0.000 1.287 116 G CA 0.529 45.378 45.100 -0.418 0.000 0.982 116 G HN 2.103 nan 8.290 nan 0.000 0.471 117 G N -1.514 106.427 108.800 -1.431 0.000 2.162 117 G HA2 0.133 4.093 3.960 0.001 0.000 0.260 117 G HA3 0.133 4.093 3.960 0.001 0.000 0.260 117 G C 0.796 175.596 174.900 -0.168 0.000 0.976 117 G CA 1.853 46.419 45.100 -0.891 0.000 0.655 117 G HN 2.371 nan 8.290 nan 0.000 0.533 118 T N -2.308 112.184 114.554 -0.103 0.000 2.910 118 T HA 0.776 5.127 4.350 0.001 0.000 0.279 118 T C -0.148 174.639 174.700 0.145 0.000 0.989 118 T CA -0.128 61.948 62.100 -0.041 0.000 0.968 118 T CB 2.059 70.870 68.868 -0.095 0.000 1.135 118 T HN 1.606 nan 8.240 nan 0.000 0.562 119 W N -0.765 120.353 121.300 -0.304 0.000 3.066 119 W HA 0.680 5.341 4.660 0.000 0.000 0.330 119 W C -2.218 173.925 176.519 -0.627 0.000 1.253 119 W CA -0.871 56.102 57.345 -0.620 0.000 1.187 119 W CB 0.949 30.235 29.460 -0.290 0.000 1.434 119 W HN 0.655 nan 8.180 nan 0.000 0.572 120 D N 0.861 120.870 120.400 -0.651 0.000 2.389 120 D HA 0.422 5.063 4.640 0.001 0.000 0.256 120 D C 0.776 176.840 176.300 -0.393 0.000 1.239 120 D CA -0.071 53.675 54.000 -0.423 0.000 0.925 120 D CB 1.639 42.257 40.800 -0.304 0.000 1.145 120 D HN 0.674 nan 8.370 nan 0.000 0.542 121 A N 2.740 125.463 122.820 -0.162 0.000 1.978 121 A HA -0.096 4.224 4.320 0.001 0.000 0.220 121 A C 1.973 179.641 177.584 0.141 0.000 1.170 121 A CA 1.519 53.608 52.037 0.086 0.000 0.636 121 A CB -0.264 18.867 19.000 0.220 0.000 0.810 121 A HN 0.463 nan 8.150 nan 0.000 0.448 122 V N -0.023 119.906 119.914 0.026 0.000 2.244 122 V HA -0.199 3.921 4.120 0.001 0.000 0.244 122 V C 2.514 178.626 176.094 0.030 0.000 1.042 122 V CA 2.326 64.635 62.300 0.016 0.000 1.006 122 V CB -0.590 31.201 31.823 -0.054 0.000 0.641 122 V HN 0.520 nan 8.190 nan 0.000 0.446 123 K N 0.653 121.041 120.400 -0.019 0.000 2.288 123 K HA 0.091 4.412 4.320 0.001 0.000 0.201 123 K C 1.180 177.767 176.600 -0.021 0.000 1.048 123 K CA 0.904 57.180 56.287 -0.019 0.000 0.956 123 K CB -0.423 32.059 32.500 -0.030 0.000 0.746 123 K HN 0.634 nan 8.250 nan 0.000 0.461 124 G N 0.955 109.729 108.800 -0.042 0.000 2.303 124 G HA2 -0.219 3.741 3.960 0.001 0.000 0.260 124 G HA3 -0.219 3.741 3.960 0.001 0.000 0.260 124 G C -0.907 173.956 174.900 -0.062 0.000 1.106 124 G CA 0.254 45.314 45.100 -0.066 0.000 0.900 124 G HN 0.363 nan 8.290 nan 0.000 0.495 125 E N -1.029 119.030 120.200 -0.235 0.000 2.292 125 E HA 0.621 4.971 4.350 0.001 0.000 0.272 125 E C -1.283 175.149 176.600 -0.280 0.000 0.881 125 E CA -0.835 55.528 56.400 -0.062 0.000 0.754 125 E CB 1.788 31.495 29.700 0.012 0.000 1.201 125 E HN 0.252 nan 8.360 nan 0.000 0.425 126 Y N 0.036 120.348 120.300 0.020 0.000 2.442 126 Y HA 0.533 5.083 4.550 0.001 0.000 0.344 126 Y C 0.638 176.617 175.900 0.131 0.000 0.976 126 Y CA -0.824 57.304 58.100 0.046 0.000 1.040 126 Y CB 2.279 40.767 38.460 0.046 0.000 1.228 126 Y HN 0.631 nan 8.280 nan 0.000 0.451 127 G N 1.646 110.626 108.800 0.300 0.000 2.504 127 G HA2 0.440 4.400 3.960 0.001 0.000 0.288 127 G HA3 0.440 4.400 3.960 0.001 0.000 0.288 127 G C -1.437 173.581 174.900 0.196 0.000 1.182 127 G CA -0.604 44.659 45.100 0.272 0.000 0.894 127 G HN 0.529 nan 8.290 nan 0.000 0.521 128 L N 1.092 122.418 121.223 0.172 0.000 2.281 128 L HA 0.494 4.834 4.340 0.001 0.000 0.285 128 L C 0.835 177.789 176.870 0.140 0.000 1.074 128 L CA 0.029 54.950 54.840 0.136 0.000 0.817 128 L CB 1.061 43.235 42.059 0.192 0.000 1.168 128 L HN 0.502 nan 8.230 nan 0.000 0.434 129 S N 3.510 119.277 115.700 0.111 0.000 2.566 129 S HA 0.355 4.826 4.470 0.001 0.000 0.277 129 S C 0.285 175.091 174.600 0.343 0.000 1.150 129 S CA -0.658 57.655 58.200 0.190 0.000 1.032 129 S CB 0.539 63.840 63.200 0.169 0.000 1.157 129 S HN 0.811 nan 8.310 nan 0.000 0.507 130 N N 0.697 119.619 118.700 0.370 0.000 2.371 130 N HA 0.160 4.900 4.740 0.001 0.000 0.243 130 N C -0.757 174.840 175.510 0.144 0.000 1.287 130 N CA 0.287 53.493 53.050 0.260 0.000 0.911 130 N CB -0.024 38.603 38.487 0.233 0.000 1.142 130 N HN 0.480 nan 8.380 nan 0.000 0.451 131 I N 2.185 122.817 120.570 0.105 0.000 2.304 131 I HA 0.099 4.269 4.170 0.001 0.000 0.291 131 I C 0.348 176.576 176.117 0.186 0.000 1.018 131 I CA -1.048 60.301 61.300 0.080 0.000 1.260 131 I CB 1.071 39.070 38.000 -0.002 0.000 1.390 131 I HN 0.213 nan 8.210 nan 0.000 0.475 132 V N 5.201 125.183 119.914 0.114 0.000 2.637 132 V HA 0.389 4.510 4.120 0.001 0.000 0.296 132 V C -0.039 176.133 176.094 0.129 0.000 1.046 132 V CA 0.252 62.605 62.300 0.088 0.000 1.066 132 V CB 0.365 32.195 31.823 0.012 0.000 0.968 132 V HN 0.936 nan 8.190 nan 0.000 0.483 133 H N 1.898 120.943 119.070 -0.042 0.000 2.902 133 H HA 0.668 5.224 4.556 0.001 0.000 0.297 133 H C -0.490 174.811 175.328 -0.045 0.000 1.406 133 H CA -0.128 55.884 56.048 -0.060 0.000 1.134 133 H CB 1.127 30.836 29.762 -0.087 0.000 1.833 133 H HN 0.727 nan 8.280 nan 0.000 0.527 134 T N -1.900 112.656 114.554 0.004 0.000 2.541 134 T HA 0.202 4.552 4.350 0.001 0.000 0.222 134 T C 0.807 175.523 174.700 0.027 0.000 0.819 134 T CA -0.578 61.499 62.100 -0.039 0.000 1.203 134 T CB 0.816 69.677 68.868 -0.011 0.000 1.640 134 T HN 0.446 nan 8.240 nan 0.000 0.507 135 Q N 0.310 120.139 119.800 0.048 0.000 2.297 135 Q HA 0.262 4.602 4.340 0.001 0.000 0.203 135 Q C 1.619 177.679 176.000 0.100 0.000 0.931 135 Q CA 1.085 56.947 55.803 0.097 0.000 0.885 135 Q CB -0.614 28.216 28.738 0.154 0.000 0.991 135 Q HN 1.006 nan 8.270 nan 0.000 0.498 136 G N 1.093 109.917 108.800 0.040 0.000 2.627 136 G HA2 -0.301 3.659 3.960 0.001 0.000 0.312 136 G HA3 -0.301 3.659 3.960 0.001 0.000 0.312 136 G C 0.367 175.346 174.900 0.131 0.000 1.299 136 G CA 0.431 45.498 45.100 -0.054 0.000 0.989 136 G HN 0.415 nan 8.290 nan 0.000 0.547 137 W N 0.330 121.708 121.300 0.130 0.000 3.047 137 W HA 0.318 4.978 4.660 0.001 0.000 0.250 137 W C 2.562 179.157 176.519 0.128 0.000 1.314 137 W CA 0.245 57.669 57.345 0.132 0.000 1.540 137 W CB -0.993 28.553 29.460 0.143 0.000 1.127 137 W HN 0.373 nan 8.180 nan 0.000 0.679 138 I N -0.820 119.944 120.570 0.323 0.000 2.315 138 I HA -0.277 3.894 4.170 0.001 0.000 0.248 138 I C 2.216 178.517 176.117 0.307 0.000 1.117 138 I CA 1.647 63.106 61.300 0.265 0.000 1.404 138 I CB -0.262 37.859 38.000 0.202 0.000 1.071 138 I HN 0.102 nan 8.210 nan 0.000 0.419 139 H N -2.314 116.852 119.070 0.160 0.000 3.935 139 H HA 0.169 4.726 4.556 0.001 0.000 0.264 139 H C -0.008 175.423 175.328 0.171 0.000 1.148 139 H CA -0.245 55.886 56.048 0.139 0.000 1.177 139 H CB 1.120 30.942 29.762 0.101 0.000 1.511 139 H HN 0.234 nan 8.280 nan 0.000 0.745 140 C N 2.863 122.283 119.300 0.200 0.000 2.366 140 C HA 0.221 4.681 4.460 0.001 0.000 0.345 140 C C 1.909 177.045 174.990 0.242 0.000 1.209 140 C CA -0.371 58.768 59.018 0.203 0.000 2.050 140 C CB 0.444 28.292 27.740 0.179 0.000 2.359 140 C HN 0.650 nan 8.230 nan 0.000 0.527 141 H N 1.928 121.075 119.070 0.128 0.000 2.563 141 H HA 0.054 4.610 4.556 0.001 0.000 0.264 141 H C 1.173 176.723 175.328 0.370 0.000 0.957 141 H CA 1.292 57.440 56.048 0.166 0.000 1.173 141 H CB -0.571 29.241 29.762 0.082 0.000 1.420 141 H HN 0.690 nan 8.280 nan 0.000 0.551 142 T N -1.280 113.266 114.554 -0.013 0.000 3.176 142 T HA 0.265 4.616 4.350 0.001 0.000 0.263 142 T C -2.350 172.605 174.700 0.424 0.000 1.021 142 T CA -1.271 61.028 62.100 0.333 0.000 0.905 142 T CB -0.076 68.833 68.868 0.069 0.000 1.057 142 T HN 0.169 nan 8.240 nan 0.000 0.558 143 P HA 0.362 nan 4.420 nan 0.000 0.271 143 P C 0.702 178.258 177.300 0.426 0.000 1.216 143 P CA -0.029 63.258 63.100 0.311 0.000 0.771 143 P CB 1.249 33.094 31.700 0.242 0.000 0.864 144 A N 4.396 127.291 122.820 0.125 0.000 2.030 144 A HA 0.179 4.500 4.320 0.001 0.000 0.215 144 A C 1.261 178.926 177.584 0.136 0.000 1.164 144 A CA 0.701 52.782 52.037 0.072 0.000 0.697 144 A CB -0.523 18.290 19.000 -0.313 0.000 0.827 144 A HN 0.704 nan 8.150 nan 0.000 0.457 145 I N -4.069 116.454 120.570 -0.079 0.000 3.174 145 I HA 0.641 4.812 4.170 0.001 0.000 0.313 145 I C -1.413 174.209 176.117 -0.825 0.000 1.155 145 I CA -1.064 60.042 61.300 -0.323 0.000 0.977 145 I CB 1.713 39.549 38.000 -0.274 0.000 1.248 145 I HN -0.066 nan 8.210 nan 0.000 0.453 146 D N 1.272 120.986 120.400 -1.144 0.000 2.283 146 D HA 0.646 5.286 4.640 0.001 0.000 0.248 146 D C 0.496 176.398 176.300 -0.662 0.000 1.072 146 D CA 0.095 53.460 54.000 -1.057 0.000 0.929 146 D CB 2.191 42.454 40.800 -0.896 0.000 1.182 146 D HN 0.708 nan 8.370 nan 0.000 0.433 147 A N 1.532 124.117 122.820 -0.391 0.000 1.887 147 A HA 0.022 4.343 4.320 0.001 0.000 0.210 147 A C 2.063 179.452 177.584 -0.324 0.000 1.221 147 A CA 0.603 52.478 52.037 -0.270 0.000 0.635 147 A CB -0.492 18.499 19.000 -0.015 0.000 0.881 147 A HN 0.511 nan 8.150 nan 0.000 0.456 148 S N -0.088 115.502 115.700 -0.183 0.000 2.383 148 S HA -0.011 4.460 4.470 0.001 0.000 0.227 148 S C 2.002 176.479 174.600 -0.204 0.000 1.026 148 S CA 1.069 59.169 58.200 -0.167 0.000 0.981 148 S CB -0.440 62.767 63.200 0.012 0.000 0.818 148 S HN 0.721 nan 8.310 nan 0.000 0.472 149 G N 1.572 110.249 108.800 -0.205 0.000 2.421 149 G HA2 -0.128 3.832 3.960 0.001 0.000 0.216 149 G HA3 -0.128 3.832 3.960 0.001 0.000 0.216 149 G C 1.333 176.006 174.900 -0.378 0.000 1.171 149 G CA 0.598 45.622 45.100 -0.127 0.000 0.775 149 G HN 0.478 nan 8.290 nan 0.000 0.543 150 I N 0.294 120.374 120.570 -0.817 0.000 2.252 150 I HA -0.141 4.029 4.170 0.001 0.000 0.245 150 I C 2.785 178.670 176.117 -0.388 0.000 1.102 150 I CA 0.403 61.264 61.300 -0.733 0.000 1.385 150 I CB -0.215 37.231 38.000 -0.924 0.000 1.064 150 I HN 0.018 nan 8.210 nan 0.000 0.414 151 V N 1.093 120.766 119.914 -0.403 0.000 2.287 151 V HA -0.319 3.802 4.120 0.001 0.000 0.248 151 V C 2.556 178.525 176.094 -0.207 0.000 1.053 151 V CA 2.053 64.148 62.300 -0.342 0.000 1.027 151 V CB -0.669 30.794 31.823 -0.601 0.000 0.646 151 V HN 0.376 nan 8.190 nan 0.000 0.447 152 K N 1.369 121.665 120.400 -0.173 0.000 2.009 152 K HA -0.154 4.166 4.320 0.001 0.000 0.210 152 K C 2.044 178.630 176.600 -0.024 0.000 1.049 152 K CA 2.151 58.395 56.287 -0.073 0.000 0.929 152 K CB -0.947 31.534 32.500 -0.031 0.000 0.714 152 K HN 0.376 nan 8.250 nan 0.000 0.440 153 A N -0.026 122.788 122.820 -0.010 0.000 1.933 153 A HA -0.072 4.248 4.320 0.001 0.000 0.218 153 A C 2.359 179.958 177.584 0.025 0.000 1.175 153 A CA 1.782 53.846 52.037 0.046 0.000 0.628 153 A CB -0.610 18.468 19.000 0.129 0.000 0.814 153 A HN 0.148 nan 8.150 nan 0.000 0.444 154 V N -0.381 119.522 119.914 -0.018 0.000 2.379 154 V HA -0.208 3.912 4.120 0.001 0.000 0.245 154 V C 2.591 178.709 176.094 0.040 0.000 1.044 154 V CA 1.778 64.078 62.300 -0.001 0.000 1.036 154 V CB -0.561 31.235 31.823 -0.044 0.000 0.664 154 V HN 0.473 nan 8.190 nan 0.000 0.453 155 M N -0.466 119.149 119.600 0.024 0.000 2.229 155 M HA -0.094 4.386 4.480 0.001 0.000 0.264 155 M C 1.883 178.268 176.300 0.142 0.000 1.063 155 M CA 1.292 56.635 55.300 0.071 0.000 1.114 155 M CB -1.320 31.284 32.600 0.007 0.000 1.387 155 M HN 0.315 nan 8.290 nan 0.000 0.420 156 D N 0.458 120.910 120.400 0.088 0.000 2.123 156 D HA -0.150 4.490 4.640 0.001 0.000 0.196 156 D C 1.987 178.345 176.300 0.097 0.000 0.992 156 D CA 1.071 55.113 54.000 0.069 0.000 0.833 156 D CB -0.013 40.801 40.800 0.023 0.000 0.954 156 D HN 0.298 nan 8.370 nan 0.000 0.455 157 E N -0.239 120.022 120.200 0.101 0.000 2.216 157 E HA 0.018 4.368 4.350 0.001 0.000 0.192 157 E C 1.805 178.515 176.600 0.182 0.000 0.988 157 E CA 0.302 56.770 56.400 0.113 0.000 0.834 157 E CB 0.271 30.025 29.700 0.089 0.000 0.772 157 E HN 0.365 nan 8.360 nan 0.000 0.479 158 L N -0.494 120.868 121.223 0.233 0.000 2.766 158 L HA 0.130 4.470 4.340 0.001 0.000 0.242 158 L C 1.742 178.842 176.870 0.382 0.000 1.136 158 L CA -0.236 54.829 54.840 0.374 0.000 0.933 158 L CB -0.116 42.122 42.059 0.298 0.000 1.241 158 L HN 0.009 nan 8.230 nan 0.000 0.522 159 Y N 2.653 123.041 120.300 0.147 0.000 2.096 159 Y HA -0.414 4.136 4.550 0.001 0.000 0.276 159 Y C 2.564 178.541 175.900 0.129 0.000 1.209 159 Y CA 2.584 60.755 58.100 0.118 0.000 1.137 159 Y CB 0.010 38.501 38.460 0.052 0.000 0.956 159 Y HN 0.462 nan 8.280 nan 0.000 0.506 160 E N -1.655 118.632 120.200 0.146 0.000 2.209 160 E HA -0.283 4.067 4.350 0.001 0.000 0.196 160 E C 1.614 178.120 176.600 -0.157 0.000 0.993 160 E CA 1.726 58.088 56.400 -0.063 0.000 0.819 160 E CB -0.953 28.620 29.700 -0.211 0.000 0.745 160 E HN 0.716 nan 8.360 nan 0.000 0.477 161 Y N -0.849 119.504 120.300 0.089 0.000 2.519 161 Y HA 0.020 4.570 4.550 0.001 0.000 0.287 161 Y C 1.805 177.759 175.900 0.090 0.000 1.128 161 Y CA 0.585 58.739 58.100 0.090 0.000 1.282 161 Y CB 0.007 38.533 38.460 0.111 0.000 1.027 161 Y HN 0.110 nan 8.280 nan 0.000 0.551 162 F N 0.543 120.518 119.950 0.041 0.000 2.335 162 F HA -0.109 4.419 4.527 0.001 0.000 0.296 162 F C 2.339 178.086 175.800 -0.089 0.000 1.091 162 F CA 1.518 59.498 58.000 -0.033 0.000 1.399 162 F CB -0.141 38.761 39.000 -0.164 0.000 1.067 162 F HN -0.032 nan 8.300 nan 0.000 0.520 163 T N -2.849 111.692 114.554 -0.021 0.000 3.107 163 T HA 0.147 4.497 4.350 0.001 0.000 0.249 163 T C 0.040 174.661 174.700 -0.131 0.000 1.096 163 T CA -0.021 62.029 62.100 -0.083 0.000 1.012 163 T CB -0.002 68.812 68.868 -0.089 0.000 0.977 163 T HN 0.132 nan 8.240 nan 0.000 0.527 164 D N -0.033 120.308 120.400 -0.099 0.000 2.583 164 D HA 0.254 4.895 4.640 0.001 0.000 0.248 164 D C -1.449 174.864 176.300 0.022 0.000 1.209 164 D CA -0.789 53.133 54.000 -0.130 0.000 0.848 164 D CB 1.450 42.194 40.800 -0.092 0.000 1.431 164 D HN 0.313 nan 8.370 nan 0.000 0.436 165 H N 1.538 120.605 119.070 -0.005 0.000 2.652 165 H HA 0.274 4.830 4.556 0.001 0.000 0.233 165 H C 0.444 175.809 175.328 0.063 0.000 1.762 165 H CA -0.098 55.971 56.048 0.034 0.000 1.285 165 H CB 0.728 30.483 29.762 -0.010 0.000 1.668 165 H HN -0.002 nan 8.280 nan 0.000 0.550 166 K N 1.318 121.853 120.400 0.225 0.000 2.367 166 K HA 0.169 4.490 4.320 0.001 0.000 0.194 166 K C -0.017 176.692 176.600 0.181 0.000 1.027 166 K CA 0.153 56.545 56.287 0.175 0.000 1.075 166 K CB 0.835 33.429 32.500 0.157 0.000 0.845 166 K HN 0.361 nan 8.250 nan 0.000 0.529 167 L N 1.440 122.786 121.223 0.204 0.000 2.352 167 L HA 0.261 4.601 4.340 0.001 0.000 0.269 167 L C -1.686 175.217 176.870 0.055 0.000 1.034 167 L CA -2.033 52.848 54.840 0.070 0.000 0.806 167 L CB 1.112 43.251 42.059 0.134 0.000 1.244 167 L HN -0.176 nan 8.230 nan 0.000 0.447 168 P HA 0.102 nan 4.420 nan 0.000 0.240 168 P C -0.226 176.997 177.300 -0.128 0.000 1.190 168 P CA 0.524 63.545 63.100 -0.131 0.000 0.781 168 P CB 0.727 32.235 31.700 -0.320 0.000 0.931 169 A N -1.006 121.651 122.820 -0.271 0.000 2.581 169 A HA 0.612 4.932 4.320 0.001 0.000 0.290 169 A C -0.763 176.332 177.584 -0.816 0.000 1.119 169 A CA -0.838 50.716 52.037 -0.805 0.000 0.670 169 A CB 0.478 19.369 19.000 -0.182 0.000 1.280 169 A HN 0.017 nan 8.150 nan 0.000 0.425 170 M N 0.463 119.452 119.600 -1.018 0.000 2.245 170 M HA 0.438 4.918 4.480 0.001 0.000 0.344 170 M C -0.630 175.433 176.300 -0.394 0.000 1.170 170 M CA 0.339 55.299 55.300 -0.566 0.000 1.135 170 M CB 0.301 32.578 32.600 -0.539 0.000 1.574 170 M HN 0.962 nan 8.290 nan 0.000 0.452 171 C N 6.406 125.495 119.300 -0.351 0.000 2.522 171 C HA 0.622 5.082 4.460 0.001 0.000 0.344 171 C C -1.098 173.709 174.990 -0.305 0.000 1.104 171 C CA -0.799 57.954 59.018 -0.441 0.000 1.317 171 C CB 0.931 28.345 27.740 -0.542 0.000 1.896 171 C HN 0.942 nan 8.230 nan 0.000 0.443 172 R N 5.205 125.531 120.500 -0.290 0.000 2.407 172 R HA 0.677 5.017 4.340 0.001 0.000 0.303 172 R C -0.740 175.460 176.300 -0.166 0.000 0.981 172 R CA -0.571 55.408 56.100 -0.201 0.000 0.905 172 R CB 1.227 31.414 30.300 -0.188 0.000 1.099 172 R HN 0.774 nan 8.270 nan 0.000 0.459 173 I N 1.113 121.618 120.570 -0.109 0.000 2.433 173 I HA 0.353 4.524 4.170 0.001 0.000 0.292 173 I C -0.103 175.980 176.117 -0.057 0.000 1.001 173 I CA -0.407 60.841 61.300 -0.086 0.000 1.119 173 I CB 2.019 39.979 38.000 -0.066 0.000 1.289 173 I HN 0.369 nan 8.210 nan 0.000 0.438 174 S N 6.309 121.973 115.700 -0.061 0.000 2.569 174 S HA 0.713 5.184 4.470 0.001 0.000 0.280 174 S C -1.009 173.563 174.600 -0.047 0.000 1.111 174 S CA -0.640 57.535 58.200 -0.040 0.000 0.887 174 S CB 2.624 65.794 63.200 -0.051 0.000 1.095 174 S HN 0.517 nan 8.310 nan 0.000 0.476 175 L N 1.929 123.135 121.223 -0.028 0.000 2.436 175 L HA 0.889 5.229 4.340 0.001 0.000 0.268 175 L C -1.173 175.676 176.870 -0.034 0.000 0.974 175 L CA -0.472 54.334 54.840 -0.057 0.000 0.826 175 L CB 1.488 43.487 42.059 -0.099 0.000 1.291 175 L HN 0.820 nan 8.230 nan 0.000 0.406 176 A N 3.171 125.957 122.820 -0.057 0.000 2.343 176 A HA 0.473 4.794 4.320 0.001 0.000 0.316 176 A C 0.443 177.978 177.584 -0.082 0.000 1.104 176 A CA -0.615 51.394 52.037 -0.047 0.000 0.768 176 A CB 1.154 20.135 19.000 -0.032 0.000 1.213 176 A HN 0.973 nan 8.150 nan 0.000 0.456 177 C N 0.736 119.990 119.300 -0.076 0.000 2.481 177 C HA 0.260 4.721 4.460 0.001 0.000 0.275 177 C C 1.221 176.164 174.990 -0.079 0.000 1.419 177 C CA 0.138 59.092 59.018 -0.106 0.000 1.773 177 C CB -2.401 25.280 27.740 -0.099 0.000 1.862 177 C HN 0.962 nan 8.230 nan 0.000 0.530 178 C N -1.860 117.406 119.300 -0.056 0.000 3.340 178 C HA 0.845 5.306 4.460 0.001 0.000 0.333 178 C C 1.477 176.434 174.990 -0.055 0.000 1.464 178 C CA -0.179 58.800 59.018 -0.065 0.000 1.337 178 C CB 0.944 28.678 27.740 -0.010 0.000 1.740 178 C HN 0.293 nan 8.230 nan 0.000 0.450 179 A N 0.739 123.525 122.820 -0.056 0.000 2.172 179 A HA -0.021 4.299 4.320 0.001 0.000 0.216 179 A C 1.540 179.094 177.584 -0.051 0.000 1.154 179 A CA 1.727 53.730 52.037 -0.057 0.000 0.701 179 A CB -1.109 17.859 19.000 -0.053 0.000 0.789 179 A HN 1.131 nan 8.150 nan 0.000 0.465 180 N N -1.525 117.159 118.700 -0.027 0.000 2.521 180 N HA 0.061 4.801 4.740 0.001 0.000 0.188 180 N C 0.527 176.020 175.510 -0.028 0.000 1.146 180 N CA 0.533 53.566 53.050 -0.029 0.000 0.893 180 N CB -0.769 37.713 38.487 -0.009 0.000 0.975 180 N HN 0.341 nan 8.380 nan 0.000 0.451 181 M N -0.328 119.259 119.600 -0.023 0.000 2.249 181 M HA -0.238 4.242 4.480 0.001 0.000 0.198 181 M C -0.896 175.419 176.300 0.025 0.000 0.394 181 M CA -0.085 55.212 55.300 -0.005 0.000 0.427 181 M CB -1.741 30.851 32.600 -0.013 0.000 1.307 181 M HN 0.312 nan 8.290 nan 0.000 0.924 182 C N 1.069 120.378 119.300 0.015 0.000 2.597 182 C HA 0.491 4.951 4.460 0.001 0.000 0.412 182 C C 1.510 176.517 174.990 0.028 0.000 1.348 182 C CA 0.545 59.576 59.018 0.022 0.000 1.769 182 C CB -0.736 27.012 27.740 0.013 0.000 2.641 182 C HN 1.021 nan 8.230 nan 0.000 0.612 183 G N 1.804 110.625 108.800 0.036 0.000 2.526 183 G HA2 0.319 4.279 3.960 0.001 0.000 0.250 183 G HA3 0.319 4.279 3.960 0.001 0.000 0.250 183 G C -0.040 174.877 174.900 0.029 0.000 1.289 183 G CA -0.077 45.034 45.100 0.018 0.000 0.947 183 G HN 1.680 nan 8.290 nan 0.000 0.517 184 A N -0.602 122.191 122.820 -0.045 0.000 2.610 184 A HA 0.631 4.951 4.320 0.001 0.000 0.286 184 A C 2.032 179.506 177.584 -0.184 0.000 1.306 184 A CA 1.243 53.170 52.037 -0.184 0.000 0.942 184 A CB -0.166 18.720 19.000 -0.189 0.000 1.112 184 A HN 1.738 nan 8.150 nan 0.000 0.527 185 V N 1.156 121.034 119.914 -0.061 0.000 2.277 185 V HA -0.382 3.739 4.120 0.001 0.000 0.253 185 V C 2.609 178.693 176.094 -0.017 0.000 1.067 185 V CA 2.418 64.699 62.300 -0.031 0.000 1.047 185 V CB -1.398 30.428 31.823 0.005 0.000 0.649 185 V HN 0.951 nan 8.190 nan 0.000 0.447 186 H N 0.928 119.967 119.070 -0.050 0.000 2.541 186 H HA 0.147 4.703 4.556 0.001 0.000 0.289 186 H C 0.905 176.208 175.328 -0.042 0.000 1.054 186 H CA 1.258 57.276 56.048 -0.051 0.000 1.250 186 H CB -0.182 29.549 29.762 -0.052 0.000 1.369 186 H HN 0.530 nan 8.280 nan 0.000 0.578 187 A N 0.577 123.240 122.820 -0.261 0.000 3.216 187 A HA 0.468 4.789 4.320 0.001 0.000 0.321 187 A C -0.533 176.952 177.584 -0.165 0.000 1.042 187 A CA -0.345 51.575 52.037 -0.197 0.000 0.838 187 A CB 0.590 19.445 19.000 -0.242 0.000 1.136 187 A HN 0.239 nan 8.150 nan 0.000 0.483 188 S N -0.342 115.279 115.700 -0.132 0.000 2.549 188 S HA 0.410 4.880 4.470 0.001 0.000 0.280 188 S C 0.302 174.815 174.600 -0.146 0.000 1.109 188 S CA -0.420 57.697 58.200 -0.137 0.000 0.905 188 S CB 1.288 64.419 63.200 -0.115 0.000 1.081 188 S HN 0.542 nan 8.310 nan 0.000 0.477 189 D N 1.767 122.049 120.400 -0.196 0.000 2.123 189 D HA 0.029 4.670 4.640 0.001 0.000 0.196 189 D C 0.108 176.289 176.300 -0.199 0.000 0.992 189 D CA 1.419 55.268 54.000 -0.250 0.000 0.833 189 D CB 0.067 40.628 40.800 -0.399 0.000 0.954 189 D HN 0.435 nan 8.370 nan 0.000 0.455 190 I N -0.034 120.437 120.570 -0.165 0.000 2.499 190 I HA 0.530 4.701 4.170 0.001 0.000 0.288 190 I C -1.086 174.980 176.117 -0.085 0.000 1.048 190 I CA -1.022 60.215 61.300 -0.104 0.000 1.062 190 I CB 2.246 40.185 38.000 -0.101 0.000 1.238 190 I HN -0.140 nan 8.210 nan 0.000 0.426 191 A N 7.304 130.087 122.820 -0.062 0.000 2.355 191 A HA 0.872 5.193 4.320 0.001 0.000 0.317 191 A C -0.899 176.651 177.584 -0.058 0.000 1.094 191 A CA -0.455 51.547 52.037 -0.059 0.000 0.764 191 A CB 1.108 20.078 19.000 -0.050 0.000 1.230 191 A HN 0.669 nan 8.150 nan 0.000 0.448 192 I N 2.310 122.837 120.570 -0.072 0.000 2.362 192 I HA 0.462 4.632 4.170 0.001 0.000 0.289 192 I C -0.859 175.204 176.117 -0.091 0.000 0.994 192 I CA -0.661 60.586 61.300 -0.089 0.000 1.158 192 I CB 1.941 39.867 38.000 -0.123 0.000 1.315 192 I HN 0.300 nan 8.210 nan 0.000 0.451 193 V N 5.275 125.138 119.914 -0.085 0.000 2.482 193 V HA 0.481 4.601 4.120 0.001 0.000 0.295 193 V C 0.557 176.596 176.094 -0.092 0.000 1.026 193 V CA -0.769 61.483 62.300 -0.080 0.000 0.856 193 V CB 1.620 33.406 31.823 -0.061 0.000 1.001 193 V HN 0.869 nan 8.190 nan 0.000 0.424 194 G N 5.222 113.954 108.800 -0.113 0.000 2.365 194 G HA2 0.552 4.512 3.960 0.001 0.000 0.249 194 G HA3 0.552 4.512 3.960 0.001 0.000 0.249 194 G C -0.400 174.406 174.900 -0.157 0.000 1.288 194 G CA -0.043 44.981 45.100 -0.127 0.000 0.887 194 G HN 0.905 nan 8.290 nan 0.000 0.524 195 I N -0.779 119.704 120.570 -0.144 0.000 2.934 195 I HA 0.571 4.742 4.170 0.001 0.000 0.306 195 I C -0.621 175.325 176.117 -0.284 0.000 1.110 195 I CA -1.393 59.803 61.300 -0.174 0.000 1.019 195 I CB 2.325 40.337 38.000 0.018 0.000 1.227 195 I HN 0.361 nan 8.210 nan 0.000 0.434 196 H N 2.702 121.802 119.070 0.050 0.000 2.508 196 H HA 0.555 5.111 4.556 0.001 0.000 0.344 196 H C -0.393 174.923 175.328 -0.019 0.000 1.192 196 H CA -0.738 55.309 56.048 -0.002 0.000 1.290 196 H CB 1.879 31.601 29.762 -0.067 0.000 1.571 196 H HN 0.578 nan 8.280 nan 0.000 0.555 197 R N 0.026 120.438 120.500 -0.147 0.000 2.566 197 R HA 0.135 4.476 4.340 0.001 0.000 0.388 197 R C -0.337 175.265 176.300 -1.164 0.000 0.989 197 R CA -0.049 55.650 56.100 -0.668 0.000 1.164 197 R CB 0.749 30.738 30.300 -0.519 0.000 1.459 197 R HN 0.620 nan 8.270 nan 0.000 0.553 198 T N -0.700 113.458 114.554 -0.660 0.000 2.893 198 T HA 0.503 4.853 4.350 0.001 0.000 0.293 198 T C -2.890 171.764 174.700 -0.078 0.000 1.027 198 T CA -2.288 59.568 62.100 -0.407 0.000 0.988 198 T CB 2.976 71.720 68.868 -0.207 0.000 1.043 198 T HN -0.217 nan 8.240 nan 0.000 0.461 199 P HA 0.407 nan 4.420 nan 0.000 0.276 199 P C -2.661 174.664 177.300 0.042 0.000 1.252 199 P CA -1.783 61.415 63.100 0.165 0.000 0.802 199 P CB -0.158 31.638 31.700 0.161 0.000 1.035 200 P HA 0.293 nan 4.420 nan 0.000 0.274 200 P C -0.376 176.936 177.300 0.019 0.000 1.231 200 P CA 0.078 63.184 63.100 0.009 0.000 0.790 200 P CB 0.674 32.392 31.700 0.029 0.000 0.951 201 I N 3.235 123.814 120.570 0.015 0.000 2.354 201 I HA 0.236 4.406 4.170 0.001 0.000 0.286 201 I C -2.187 173.948 176.117 0.030 0.000 1.007 201 I CA -2.641 58.670 61.300 0.018 0.000 1.167 201 I CB 1.486 39.492 38.000 0.010 0.000 1.320 201 I HN 0.062 nan 8.210 nan 0.000 0.458 202 P HA -0.023 nan 4.420 nan 0.000 0.263 202 P C -0.580 176.742 177.300 0.036 0.000 1.195 202 P CA -0.003 63.122 63.100 0.040 0.000 0.762 202 P CB 0.295 32.014 31.700 0.032 0.000 0.799 203 N N 3.472 122.200 118.700 0.046 0.000 2.469 203 N HA 0.029 4.769 4.740 0.001 0.000 0.239 203 N C 0.293 175.824 175.510 0.035 0.000 1.053 203 N CA 0.058 53.131 53.050 0.039 0.000 0.937 203 N CB 0.256 38.772 38.487 0.048 0.000 1.163 203 N HN 0.161 nan 8.380 nan 0.000 0.509 204 D N 2.216 122.631 120.400 0.026 0.000 2.117 204 D HA -0.158 4.482 4.640 0.001 0.000 0.198 204 D C 1.250 177.563 176.300 0.021 0.000 0.982 204 D CA 0.967 54.980 54.000 0.022 0.000 0.828 204 D CB 0.217 41.027 40.800 0.017 0.000 0.967 204 D HN 0.715 nan 8.370 nan 0.000 0.464 205 E N 0.402 120.614 120.200 0.019 0.000 2.118 205 E HA -0.178 4.172 4.350 0.001 0.000 0.195 205 E C 1.852 178.463 176.600 0.019 0.000 0.992 205 E CA 1.067 57.476 56.400 0.016 0.000 0.804 205 E CB 0.078 29.787 29.700 0.014 0.000 0.741 205 E HN 0.174 nan 8.360 nan 0.000 0.458 206 A N 0.728 123.564 122.820 0.026 0.000 1.930 206 A HA -0.061 4.259 4.320 0.001 0.000 0.215 206 A C 2.111 179.713 177.584 0.030 0.000 1.176 206 A CA 0.660 52.715 52.037 0.030 0.000 0.632 206 A CB -0.411 18.615 19.000 0.043 0.000 0.819 206 A HN 0.249 nan 8.150 nan 0.000 0.445 207 I N -0.568 120.022 120.570 0.033 0.000 2.208 207 I HA -0.296 3.874 4.170 0.001 0.000 0.245 207 I C 2.771 178.900 176.117 0.020 0.000 1.097 207 I CA 1.412 62.730 61.300 0.030 0.000 1.363 207 I CB -0.276 37.743 38.000 0.032 0.000 1.051 207 I HN 0.280 nan 8.210 nan 0.000 0.413 208 R N 0.599 121.110 120.500 0.017 0.000 2.066 208 R HA -0.137 4.203 4.340 0.001 0.000 0.232 208 R C 2.324 178.630 176.300 0.010 0.000 1.131 208 R CA 1.246 57.354 56.100 0.012 0.000 0.955 208 R CB -0.227 30.079 30.300 0.011 0.000 0.851 208 R HN 0.288 nan 8.270 nan 0.000 0.432 209 K N -0.540 119.866 120.400 0.010 0.000 2.148 209 K HA -0.094 4.226 4.320 0.001 0.000 0.204 209 K C 1.784 178.387 176.600 0.005 0.000 1.050 209 K CA 1.843 58.134 56.287 0.007 0.000 0.942 209 K CB 0.179 32.684 32.500 0.008 0.000 0.724 209 K HN 0.338 nan 8.250 nan 0.000 0.446 210 T N -4.114 110.444 114.554 0.007 0.000 2.993 210 T HA 0.174 4.524 4.350 0.001 0.000 0.260 210 T C 0.440 175.141 174.700 0.002 0.000 0.939 210 T CA -0.532 61.569 62.100 0.002 0.000 0.886 210 T CB -0.012 68.855 68.868 -0.001 0.000 1.209 210 T HN -0.034 nan 8.240 nan 0.000 0.518 211 c N 3.300 121.905 118.600 0.008 0.000 2.319 211 c HA 0.654 5.225 4.570 0.001 0.000 0.335 211 c C 0.309 174.404 174.090 0.009 0.000 1.274 211 c CA -1.089 55.245 56.329 0.009 0.000 1.806 211 c CB 0.681 43.202 42.510 0.019 0.000 2.329 211 c HN 0.436 nan 8.230 nan 0.000 0.524 212 E N 2.399 122.603 120.200 0.006 0.000 2.180 212 E HA 0.185 4.535 4.350 0.001 0.000 0.283 212 E C 0.515 177.120 176.600 0.009 0.000 1.061 212 E CA 0.099 56.502 56.400 0.006 0.000 0.861 212 E CB 0.565 30.267 29.700 0.004 0.000 1.056 212 E HN 0.653 nan 8.360 nan 0.000 0.407 213 I N 6.614 127.189 120.570 0.009 0.000 2.202 213 I HA -0.158 4.012 4.170 0.001 0.000 0.242 213 I C -0.879 175.243 176.117 0.009 0.000 1.091 213 I CA 0.579 61.885 61.300 0.010 0.000 1.368 213 I CB -0.827 37.179 38.000 0.010 0.000 1.058 213 I HN 0.437 nan 8.210 nan 0.000 0.410 214 P HA -0.139 nan 4.420 nan 0.000 0.217 214 P C 1.682 178.985 177.300 0.005 0.000 1.150 214 P CA 1.704 64.807 63.100 0.005 0.000 0.832 214 P CB -0.088 31.614 31.700 0.003 0.000 0.787 215 S N -2.423 113.281 115.700 0.006 0.000 2.436 215 S HA -0.057 4.414 4.470 0.001 0.000 0.228 215 S C 1.816 176.422 174.600 0.010 0.000 1.014 215 S CA 1.325 59.530 58.200 0.007 0.000 0.950 215 S CB -1.723 61.481 63.200 0.007 0.000 0.784 215 S HN 0.072 nan 8.310 nan 0.000 0.504 216 T N 2.475 117.037 114.554 0.013 0.000 2.777 216 T HA 0.024 4.375 4.350 0.001 0.000 0.266 216 T C 1.892 176.603 174.700 0.017 0.000 1.040 216 T CA 1.251 63.362 62.100 0.019 0.000 1.141 216 T CB -0.552 68.331 68.868 0.024 0.000 0.868 216 T HN 0.261 nan 8.240 nan 0.000 0.444 217 V N 1.805 121.726 119.914 0.012 0.000 2.332 217 V HA -0.177 3.944 4.120 0.001 0.000 0.248 217 V C 2.849 178.943 176.094 0.001 0.000 1.055 217 V CA 1.799 64.103 62.300 0.006 0.000 1.038 217 V CB -1.067 30.758 31.823 0.003 0.000 0.651 217 V HN 0.544 nan 8.190 nan 0.000 0.450 218 A N -0.421 122.400 122.820 0.001 0.000 2.119 218 A HA 0.125 4.446 4.320 0.001 0.000 0.217 218 A C 2.267 179.850 177.584 -0.002 0.000 1.153 218 A CA 1.335 53.370 52.037 -0.003 0.000 0.692 218 A CB -0.478 18.521 19.000 -0.002 0.000 0.799 218 A HN 0.558 nan 8.150 nan 0.000 0.458 219 A N -1.403 121.421 122.820 0.006 0.000 2.168 219 A HA 0.016 4.336 4.320 0.001 0.000 0.215 219 A C 1.261 178.852 177.584 0.012 0.000 1.152 219 A CA 0.773 52.817 52.037 0.012 0.000 0.716 219 A CB -1.041 17.972 19.000 0.021 0.000 0.794 219 A HN 0.591 nan 8.150 nan 0.000 0.465 220 C N 1.369 120.670 119.300 0.002 0.000 2.442 220 C HA 0.450 4.911 4.460 0.001 0.000 0.362 220 C C -0.911 174.061 174.990 -0.032 0.000 1.242 220 C CA -1.562 57.452 59.018 -0.007 0.000 1.741 220 C CB -0.006 27.727 27.740 -0.012 0.000 2.378 220 C HN 0.418 nan 8.230 nan 0.000 0.549 221 P HA -0.043 nan 4.420 nan 0.000 0.226 221 P C 1.255 178.455 177.300 -0.167 0.000 1.153 221 P CA 1.427 64.468 63.100 -0.099 0.000 0.777 221 P CB 0.021 31.684 31.700 -0.061 0.000 0.794 222 T N -6.220 108.261 114.554 -0.122 0.000 3.054 222 T HA 0.365 4.716 4.350 0.001 0.000 0.255 222 T C 1.389 176.032 174.700 -0.094 0.000 1.035 222 T CA 0.306 62.327 62.100 -0.132 0.000 0.941 222 T CB -0.605 68.189 68.868 -0.124 0.000 1.026 222 T HN 0.167 nan 8.240 nan 0.000 0.533 223 G N 1.204 109.961 108.800 -0.072 0.000 2.246 223 G HA2 -0.112 3.848 3.960 0.001 0.000 0.273 223 G HA3 -0.112 3.848 3.960 0.001 0.000 0.273 223 G C 0.779 175.653 174.900 -0.043 0.000 1.055 223 G CA 0.018 45.087 45.100 -0.052 0.000 0.851 223 G HN 1.082 nan 8.290 nan 0.000 0.500 224 A N -0.979 121.816 122.820 -0.041 0.000 2.238 224 A HA 0.634 4.955 4.320 0.001 0.000 0.210 224 A C 1.141 178.715 177.584 -0.017 0.000 1.179 224 A CA 0.500 52.517 52.037 -0.033 0.000 0.827 224 A CB 0.219 19.195 19.000 -0.041 0.000 0.856 224 A HN 0.665 nan 8.150 nan 0.000 0.488 225 L N 0.366 121.581 121.223 -0.013 0.000 2.295 225 L HA 0.461 4.802 4.340 0.001 0.000 0.285 225 L C -0.267 176.601 176.870 -0.005 0.000 1.035 225 L CA -0.377 54.461 54.840 -0.003 0.000 0.806 225 L CB 1.614 43.676 42.059 0.005 0.000 1.214 225 L HN 0.084 nan 8.230 nan 0.000 0.426 226 K N 3.737 124.137 120.400 -0.001 0.000 2.426 226 K HA 0.506 4.826 4.320 0.001 0.000 0.251 226 K C -2.576 174.025 176.600 0.002 0.000 0.941 226 K CA -1.725 54.561 56.287 -0.002 0.000 0.808 226 K CB 2.525 35.023 32.500 -0.004 0.000 1.265 226 K HN 0.257 nan 8.250 nan 0.000 0.432 227 P HA 0.010 nan 4.420 nan 0.000 0.271 227 P C -1.080 176.223 177.300 0.004 0.000 1.216 227 P CA 0.014 63.116 63.100 0.004 0.000 0.776 227 P CB 0.650 32.352 31.700 0.003 0.000 0.881 228 D N 3.455 123.858 120.400 0.005 0.000 2.477 228 D HA 0.156 4.797 4.640 0.001 0.000 0.239 228 D C 1.282 177.585 176.300 0.005 0.000 1.102 228 D CA -0.467 53.536 54.000 0.005 0.000 0.901 228 D CB 0.437 41.241 40.800 0.006 0.000 1.026 228 D HN 0.022 nan 8.370 nan 0.000 0.515 229 M N 2.399 122.001 119.600 0.003 0.000 2.117 229 M HA -0.150 4.331 4.480 0.001 0.000 0.262 229 M C 1.692 177.994 176.300 0.003 0.000 1.065 229 M CA 1.197 56.499 55.300 0.003 0.000 1.114 229 M CB -0.799 31.802 32.600 0.002 0.000 1.361 229 M HN 0.328 nan 8.290 nan 0.000 0.408 230 K N 0.938 121.340 120.400 0.003 0.000 2.044 230 K HA -0.163 4.158 4.320 0.001 0.000 0.210 230 K C 1.046 177.649 176.600 0.004 0.000 1.049 230 K CA 1.626 57.915 56.287 0.003 0.000 0.927 230 K CB -1.035 31.466 32.500 0.003 0.000 0.713 230 K HN 0.545 nan 8.250 nan 0.000 0.443 231 N N 0.465 119.168 118.700 0.005 0.000 2.214 231 N HA 0.076 4.817 4.740 0.001 0.000 0.214 231 N C -0.906 174.608 175.510 0.007 0.000 1.132 231 N CA -0.187 52.867 53.050 0.006 0.000 0.856 231 N CB 0.398 38.889 38.487 0.007 0.000 1.020 231 N HN 0.075 nan 8.380 nan 0.000 0.509 232 K N 0.161 120.565 120.400 0.007 0.000 3.156 232 K HA -0.225 4.096 4.320 0.001 0.000 0.266 232 K C -0.211 176.395 176.600 0.010 0.000 0.966 232 K CA 0.659 56.950 56.287 0.007 0.000 0.719 232 K CB -1.680 30.824 32.500 0.007 0.000 1.333 232 K HN 0.300 nan 8.250 nan 0.000 0.468 233 T N -1.168 113.392 114.554 0.010 0.000 2.598 233 T HA 0.739 5.089 4.350 0.001 0.000 0.289 233 T C -1.262 173.446 174.700 0.014 0.000 1.056 233 T CA -0.832 61.276 62.100 0.014 0.000 1.088 233 T CB 1.313 70.191 68.868 0.015 0.000 1.519 233 T HN 0.192 nan 8.240 nan 0.000 0.488 234 I N 1.297 121.877 120.570 0.017 0.000 2.569 234 I HA 0.531 4.701 4.170 0.001 0.000 0.296 234 I C -0.510 175.617 176.117 0.016 0.000 1.028 234 I CA -0.906 60.404 61.300 0.017 0.000 1.082 234 I CB 2.214 40.227 38.000 0.023 0.000 1.264 234 I HN 0.443 nan 8.210 nan 0.000 0.429 235 K N 3.843 124.250 120.400 0.012 0.000 2.259 235 K HA 0.642 4.962 4.320 0.001 0.000 0.252 235 K C -1.298 175.308 176.600 0.010 0.000 0.936 235 K CA -0.737 55.557 56.287 0.011 0.000 0.810 235 K CB 2.977 35.481 32.500 0.007 0.000 1.143 235 K HN 0.313 nan 8.250 nan 0.000 0.427 236 V N 2.224 122.146 119.914 0.012 0.000 2.459 236 V HA 0.228 4.348 4.120 0.001 0.000 0.295 236 V C -1.157 174.942 176.094 0.007 0.000 1.029 236 V CA -0.554 61.752 62.300 0.011 0.000 0.874 236 V CB 1.576 33.411 31.823 0.020 0.000 0.985 236 V HN 0.734 nan 8.190 nan 0.000 0.438 237 D N 4.893 125.293 120.400 -0.000 0.000 2.393 237 D HA 0.127 4.767 4.640 0.001 0.000 0.232 237 D C 1.152 177.451 176.300 -0.001 0.000 1.192 237 D CA 0.257 54.255 54.000 -0.003 0.000 0.882 237 D CB 1.537 42.329 40.800 -0.013 0.000 1.038 237 D HN 0.554 nan 8.370 nan 0.000 0.499 238 V N 1.868 121.790 119.914 0.013 0.000 2.720 238 V HA -0.090 4.030 4.120 0.001 0.000 0.256 238 V C 1.700 177.811 176.094 0.028 0.000 1.082 238 V CA 1.159 63.480 62.300 0.035 0.000 1.101 238 V CB -0.340 31.512 31.823 0.048 0.000 0.693 238 V HN 0.456 nan 8.190 nan 0.000 0.479 239 E N 0.737 120.941 120.200 0.006 0.000 2.274 239 E HA -0.125 4.225 4.350 0.001 0.000 0.194 239 E C 1.925 178.505 176.600 -0.033 0.000 0.996 239 E CA 0.909 57.306 56.400 -0.005 0.000 0.840 239 E CB 0.131 29.826 29.700 -0.009 0.000 0.772 239 E HN 0.702 nan 8.360 nan 0.000 0.491 240 K N -0.519 119.854 120.400 -0.045 0.000 2.354 240 K HA 0.068 4.389 4.320 0.001 0.000 0.194 240 K C 0.648 177.178 176.600 -0.116 0.000 1.038 240 K CA -0.212 56.031 56.287 -0.074 0.000 1.052 240 K CB 0.512 32.975 32.500 -0.062 0.000 0.861 240 K HN 0.003 nan 8.250 nan 0.000 0.535 241 C N 2.198 121.428 119.300 -0.117 0.000 2.585 241 C HA 0.216 4.676 4.460 0.001 0.000 0.406 241 C C 0.957 175.630 174.990 -0.530 0.000 1.312 241 C CA -0.546 58.359 59.018 -0.189 0.000 1.924 241 C CB -0.453 27.254 27.740 -0.056 0.000 2.578 241 C HN 0.417 nan 8.230 nan 0.000 0.580 242 M N 5.412 124.638 119.600 -0.623 0.000 2.692 242 M HA 0.415 4.895 4.480 0.001 0.000 0.372 242 M C -0.031 175.750 176.300 -0.866 0.000 1.192 242 M CA -0.592 54.045 55.300 -1.105 0.000 0.928 242 M CB -1.051 31.276 32.600 -0.454 0.000 1.366 242 M HN 0.673 nan 8.290 nan 0.000 0.517 243 Y N -2.352 117.967 120.300 0.032 0.000 4.272 243 Y HA -0.347 4.203 4.550 0.001 0.000 0.232 243 Y C 1.729 177.682 175.900 0.089 0.000 1.149 243 Y CA -0.011 58.113 58.100 0.041 0.000 1.961 243 Y CB -3.067 35.422 38.460 0.048 0.000 1.611 243 Y HN 0.766 nan 8.280 nan 0.000 0.682 244 C N -0.948 118.413 119.300 0.101 0.000 2.419 244 C HA 0.337 4.797 4.460 0.001 0.000 0.281 244 C C 2.584 177.662 174.990 0.146 0.000 1.336 244 C CA 0.653 59.733 59.018 0.104 0.000 1.770 244 C CB -0.756 27.023 27.740 0.066 0.000 1.929 244 C HN 1.959 nan 8.230 nan 0.000 0.509 245 G N 1.123 109.998 108.800 0.125 0.000 2.179 245 G HA2 -0.355 3.605 3.960 0.001 0.000 0.260 245 G HA3 -0.355 3.605 3.960 0.001 0.000 0.260 245 G C 0.668 175.640 174.900 0.119 0.000 0.977 245 G CA 0.730 45.887 45.100 0.095 0.000 0.641 245 G HN 0.574 nan 8.290 nan 0.000 0.533 246 N N 0.432 119.187 118.700 0.092 0.000 2.289 246 N HA -0.088 4.653 4.740 0.001 0.000 0.184 246 N C 2.510 178.071 175.510 0.086 0.000 1.016 246 N CA 2.338 55.436 53.050 0.079 0.000 0.872 246 N CB -0.674 37.847 38.487 0.057 0.000 0.973 246 N HN 0.982 nan 8.380 nan 0.000 0.433 247 C N -1.363 117.994 119.300 0.094 0.000 2.450 247 C HA 0.060 4.520 4.460 0.001 0.000 0.279 247 C C 2.467 177.546 174.990 0.149 0.000 1.335 247 C CA -0.070 59.006 59.018 0.097 0.000 1.749 247 C CB -1.852 25.938 27.740 0.083 0.000 1.963 247 C HN 0.405 nan 8.230 nan 0.000 0.501 248 Y N 2.666 123.000 120.300 0.057 0.000 2.263 248 Y HA -0.004 4.546 4.550 0.001 0.000 0.292 248 Y C 2.562 178.538 175.900 0.128 0.000 1.130 248 Y CA 1.865 60.026 58.100 0.102 0.000 1.179 248 Y CB -0.871 37.670 38.460 0.136 0.000 0.998 248 Y HN 0.298 nan 8.280 nan 0.000 0.532 249 T N 0.803 115.406 114.554 0.082 0.000 2.699 249 T HA -0.209 4.141 4.350 0.001 0.000 0.268 249 T C 1.800 176.494 174.700 -0.009 0.000 1.036 249 T CA 1.953 64.062 62.100 0.015 0.000 1.147 249 T CB -0.197 68.702 68.868 0.052 0.000 0.862 249 T HN 0.266 nan 8.240 nan 0.000 0.446 250 M N -0.348 119.257 119.600 0.009 0.000 2.349 250 M HA 0.199 4.679 4.480 0.001 0.000 0.266 250 M C 1.091 177.382 176.300 -0.015 0.000 1.076 250 M CA 0.364 55.667 55.300 0.005 0.000 1.126 250 M CB -0.851 31.762 32.600 0.022 0.000 1.392 250 M HN 0.309 nan 8.290 nan 0.000 0.440 251 c N 1.935 120.520 118.600 -0.026 0.000 2.727 251 c HA 0.423 4.993 4.570 0.001 0.000 0.369 251 c C -1.709 172.379 174.090 -0.004 0.000 1.067 251 c CA -1.109 55.218 56.329 -0.003 0.000 1.273 251 c CB 1.342 43.880 42.510 0.046 0.000 1.778 251 c HN 0.139 nan 8.230 nan 0.000 0.467 252 P HA 0.059 nan 4.420 nan 0.000 0.225 252 P C 1.200 178.626 177.300 0.210 0.000 1.148 252 P CA 1.409 64.532 63.100 0.038 0.000 0.779 252 P CB 0.052 31.753 31.700 0.001 0.000 0.780 253 G N -1.139 107.748 108.800 0.145 0.000 3.314 253 G HA2 0.083 4.044 3.960 0.001 0.000 0.238 253 G HA3 0.083 4.044 3.960 0.001 0.000 0.238 253 G C 0.701 175.695 174.900 0.158 0.000 1.184 253 G CA 0.017 45.199 45.100 0.136 0.000 0.806 253 G HN 0.097 nan 8.290 nan 0.000 0.536 254 M N 1.634 121.388 119.600 0.256 0.000 3.036 254 M HA 0.248 4.729 4.480 0.001 0.000 0.323 254 M C -2.791 173.644 176.300 0.225 0.000 1.248 254 M CA -1.916 53.514 55.300 0.217 0.000 0.819 254 M CB 0.855 33.564 32.600 0.182 0.000 1.361 254 M HN -0.045 nan 8.290 nan 0.000 0.510 255 P HA 0.219 nan 4.420 nan 0.000 0.274 255 P C 0.315 177.546 177.300 -0.116 0.000 1.231 255 P CA -0.112 62.855 63.100 -0.221 0.000 0.790 255 P CB 1.151 32.733 31.700 -0.197 0.000 0.951 256 L N -1.890 119.210 121.223 -0.204 0.000 3.386 256 L HA 0.450 4.791 4.340 0.001 0.000 0.307 256 L C -0.114 176.568 176.870 -0.312 0.000 1.235 256 L CA -0.490 54.202 54.840 -0.248 0.000 1.056 256 L CB -0.297 41.584 42.059 -0.296 0.000 1.453 256 L HN -0.081 nan 8.230 nan 0.000 0.615 257 F N 2.341 122.098 119.950 -0.322 0.000 2.538 257 F HA 0.336 4.863 4.527 0.001 0.000 0.371 257 F C 0.556 176.330 175.800 -0.044 0.000 1.087 257 F CA 0.118 58.036 58.000 -0.137 0.000 1.250 257 F CB 0.426 39.372 39.000 -0.091 0.000 1.110 257 F HN 0.095 nan 8.300 nan 0.000 0.570 258 D N 5.257 125.768 120.400 0.185 0.000 2.479 258 D HA 0.284 4.924 4.640 0.001 0.000 0.246 258 D C -2.202 174.203 176.300 0.176 0.000 1.336 258 D CA -2.398 51.675 54.000 0.122 0.000 0.967 258 D CB 1.975 42.798 40.800 0.039 0.000 1.275 258 D HN 0.019 nan 8.370 nan 0.000 0.577 259 P HA -0.099 nan 4.420 nan 0.000 0.219 259 P C 0.727 178.135 177.300 0.180 0.000 1.146 259 P CA 0.934 64.139 63.100 0.176 0.000 0.808 259 P CB 0.468 32.223 31.700 0.091 0.000 0.779 260 E N -1.334 118.949 120.200 0.138 0.000 2.385 260 E HA 0.020 4.370 4.350 0.001 0.000 0.194 260 E C 0.971 177.695 176.600 0.207 0.000 1.013 260 E CA 0.655 57.146 56.400 0.152 0.000 0.866 260 E CB -0.519 29.230 29.700 0.082 0.000 0.832 260 E HN 0.432 nan 8.360 nan 0.000 0.500 261 N N 0.146 118.944 118.700 0.162 0.000 2.239 261 N HA 0.002 4.742 4.740 0.001 0.000 0.208 261 N C -0.429 175.219 175.510 0.231 0.000 1.200 261 N CA -0.211 52.870 53.050 0.052 0.000 0.895 261 N CB 0.802 39.188 38.487 -0.169 0.000 1.085 261 N HN -0.084 nan 8.380 nan 0.000 0.500 262 D N 0.325 120.913 120.400 0.313 0.000 2.449 262 D HA 0.382 5.023 4.640 0.001 0.000 0.236 262 D C 0.856 177.469 176.300 0.522 0.000 1.149 262 D CA 0.877 55.099 54.000 0.370 0.000 0.878 262 D CB 1.013 42.019 40.800 0.343 0.000 1.198 262 D HN 0.304 nan 8.370 nan 0.000 0.446 263 G N -1.153 107.871 108.800 0.373 0.000 2.364 263 G HA2 0.597 4.557 3.960 0.001 0.000 0.286 263 G HA3 0.597 4.557 3.960 0.001 0.000 0.286 263 G C -1.943 172.935 174.900 -0.036 0.000 1.241 263 G CA -0.069 45.072 45.100 0.068 0.000 0.887 263 G HN 0.630 nan 8.290 nan 0.000 0.484 264 A N -1.098 121.595 122.820 -0.212 0.000 2.386 264 A HA 0.987 5.307 4.320 0.001 0.000 0.311 264 A C 0.083 177.604 177.584 -0.105 0.000 1.068 264 A CA 0.378 52.336 52.037 -0.131 0.000 0.743 264 A CB 1.384 20.291 19.000 -0.154 0.000 1.258 264 A HN 2.299 nan 8.150 nan 0.000 0.429 265 A N 1.441 124.234 122.820 -0.045 0.000 2.295 265 A HA 0.780 5.100 4.320 0.001 0.000 0.318 265 A C -0.470 177.084 177.584 -0.051 0.000 1.134 265 A CA -0.425 51.593 52.037 -0.032 0.000 0.827 265 A CB 0.306 19.301 19.000 -0.008 0.000 1.136 265 A HN 0.754 nan 8.150 nan 0.000 0.493 266 I N 1.850 122.394 120.570 -0.043 0.000 2.362 266 I HA 0.342 4.512 4.170 0.001 0.000 0.289 266 I C -0.158 175.953 176.117 -0.009 0.000 0.994 266 I CA 0.133 61.416 61.300 -0.027 0.000 1.158 266 I CB 1.497 39.490 38.000 -0.011 0.000 1.315 266 I HN 0.639 nan 8.210 nan 0.000 0.451 267 M N 5.699 125.290 119.600 -0.015 0.000 2.777 267 M HA 0.760 5.241 4.480 0.001 0.000 0.307 267 M C -0.949 175.347 176.300 -0.008 0.000 1.228 267 M CA -1.050 54.242 55.300 -0.013 0.000 0.871 267 M CB 2.855 35.438 32.600 -0.028 0.000 1.721 267 M HN 0.255 nan 8.290 nan 0.000 0.487 268 V N -0.354 119.556 119.914 -0.007 0.000 3.077 268 V HA 0.635 4.755 4.120 0.001 0.000 0.299 268 V C 0.157 176.242 176.094 -0.014 0.000 1.276 268 V CA 0.343 62.637 62.300 -0.010 0.000 0.993 268 V CB 2.200 34.053 31.823 0.050 0.000 1.076 268 V HN 1.048 nan 8.190 nan 0.000 0.434 269 G N 2.965 111.724 108.800 -0.068 0.000 2.132 269 G HA2 -0.084 3.877 3.960 0.001 0.000 0.234 269 G HA3 -0.084 3.877 3.960 0.001 0.000 0.234 269 G C 0.506 175.370 174.900 -0.060 0.000 0.989 269 G CA 0.337 45.397 45.100 -0.068 0.000 0.676 269 G HN 1.633 nan 8.290 nan 0.000 0.522 270 G N -0.660 108.092 108.800 -0.080 0.000 2.636 270 G HA2 0.538 4.498 3.960 0.001 0.000 0.246 270 G HA3 0.538 4.498 3.960 0.001 0.000 0.246 270 G C -0.093 174.742 174.900 -0.108 0.000 1.216 270 G CA 0.492 45.543 45.100 -0.082 0.000 0.854 270 G HN 0.770 nan 8.290 nan 0.000 0.572 271 K N 0.546 120.889 120.400 -0.096 0.000 2.561 271 K HA 0.335 4.656 4.320 0.001 0.000 0.254 271 K C -0.011 176.537 176.600 -0.087 0.000 0.942 271 K CA -0.737 55.488 56.287 -0.103 0.000 0.818 271 K CB 1.468 33.915 32.500 -0.088 0.000 1.306 271 K HN 0.323 nan 8.250 nan 0.000 0.435 272 L N 1.208 122.375 121.223 -0.093 0.000 2.349 272 L HA 0.141 4.482 4.340 0.001 0.000 0.200 272 L C 0.904 177.743 176.870 -0.052 0.000 1.064 272 L CA 0.045 54.842 54.840 -0.072 0.000 0.821 272 L CB 0.120 42.132 42.059 -0.079 0.000 1.027 272 L HN 0.713 nan 8.230 nan 0.000 0.476 273 S N -0.272 115.393 115.700 -0.057 0.000 2.580 273 S HA 0.024 4.494 4.470 0.001 0.000 0.266 273 S C 0.830 175.406 174.600 -0.041 0.000 1.354 273 S CA -0.398 57.778 58.200 -0.041 0.000 1.008 273 S CB 0.724 63.902 63.200 -0.037 0.000 0.898 273 S HN 0.147 nan 8.310 nan 0.000 0.555 274 E N 0.359 120.536 120.200 -0.037 0.000 2.340 274 E HA 0.191 4.542 4.350 0.001 0.000 0.194 274 E C 0.948 177.522 176.600 -0.043 0.000 0.996 274 E CA 0.502 56.875 56.400 -0.045 0.000 0.869 274 E CB -0.506 29.159 29.700 -0.059 0.000 0.835 274 E HN 0.836 nan 8.360 nan 0.000 0.493 275 A N 1.988 124.788 122.820 -0.034 0.000 2.583 275 A HA -0.108 4.212 4.320 0.001 0.000 0.249 275 A C 0.621 178.184 177.584 -0.035 0.000 1.035 275 A CA 0.975 52.993 52.037 -0.032 0.000 0.777 275 A CB -0.470 18.519 19.000 -0.018 0.000 0.942 275 A HN 0.407 nan 8.150 nan 0.000 0.516 276 R N -0.498 119.980 120.500 -0.036 0.000 3.702 276 R HA -0.297 4.044 4.340 0.001 0.000 0.318 276 R C 0.547 176.832 176.300 -0.025 0.000 0.704 276 R CA 2.182 58.265 56.100 -0.027 0.000 1.693 276 R CB -1.339 28.951 30.300 -0.016 0.000 1.795 276 R HN 1.189 nan 8.270 nan 0.000 0.489 277 R N 0.005 120.487 120.500 -0.030 0.000 2.663 277 R HA 0.518 4.858 4.340 0.001 0.000 0.267 277 R C -0.667 175.613 176.300 -0.034 0.000 1.038 277 R CA -0.986 55.097 56.100 -0.029 0.000 0.886 277 R CB 0.954 31.240 30.300 -0.024 0.000 1.249 277 R HN -0.035 nan 8.270 nan 0.000 0.463 278 M N 1.899 121.480 119.600 -0.031 0.000 2.240 278 M HA 0.200 4.681 4.480 0.001 0.000 0.317 278 M C -1.830 174.452 176.300 -0.030 0.000 1.087 278 M CA -1.079 54.203 55.300 -0.029 0.000 1.176 278 M CB 0.082 32.667 32.600 -0.024 0.000 1.439 278 M HN 0.488 nan 8.290 nan 0.000 0.452 279 P HA 0.115 nan 4.420 nan 0.000 0.271 279 P C -1.161 176.127 177.300 -0.020 0.000 1.233 279 P CA 0.123 63.207 63.100 -0.027 0.000 0.789 279 P CB 0.522 32.214 31.700 -0.014 0.000 0.951 280 E N 0.256 120.443 120.200 -0.022 0.000 2.352 280 E HA 0.401 4.752 4.350 0.001 0.000 0.280 280 E C -1.517 175.081 176.600 -0.004 0.000 0.930 280 E CA -0.539 55.856 56.400 -0.008 0.000 0.765 280 E CB 0.716 30.410 29.700 -0.011 0.000 1.219 280 E HN 0.166 nan 8.360 nan 0.000 0.434 281 L N 2.488 123.727 121.223 0.026 0.000 2.397 281 L HA 0.383 4.723 4.340 0.001 0.000 0.271 281 L C 0.278 177.156 176.870 0.013 0.000 1.148 281 L CA -0.375 54.487 54.840 0.038 0.000 0.825 281 L CB 1.164 43.273 42.059 0.082 0.000 1.117 281 L HN 0.536 nan 8.230 nan 0.000 0.456 282 S N 1.858 117.558 115.700 -0.000 0.000 2.576 282 S HA 0.244 4.714 4.470 0.001 0.000 0.272 282 S C -0.267 174.322 174.600 -0.018 0.000 1.352 282 S CA -0.368 57.824 58.200 -0.013 0.000 1.021 282 S CB 0.576 63.761 63.200 -0.025 0.000 0.887 282 S HN 0.422 nan 8.310 nan 0.000 0.542 283 K N 0.681 121.063 120.400 -0.029 0.000 2.468 283 K HA 0.434 4.755 4.320 0.001 0.000 0.252 283 K C -1.395 175.161 176.600 -0.073 0.000 0.932 283 K CA -0.722 55.518 56.287 -0.078 0.000 0.794 283 K CB 1.883 34.291 32.500 -0.153 0.000 1.241 283 K HN 0.293 nan 8.250 nan 0.000 0.428 284 V N 3.240 123.110 119.914 -0.073 0.000 2.529 284 V HA -0.017 4.103 4.120 0.001 0.000 0.292 284 V C 1.038 177.138 176.094 0.010 0.000 1.028 284 V CA 0.147 62.426 62.300 -0.035 0.000 1.074 284 V CB 0.788 32.586 31.823 -0.041 0.000 0.958 284 V HN 0.780 nan 8.190 nan 0.000 0.481 285 V N 2.840 122.792 119.914 0.063 0.000 3.562 285 V HA 0.383 4.503 4.120 0.001 0.000 0.270 285 V C 0.224 176.410 176.094 0.153 0.000 1.418 285 V CA 0.062 62.477 62.300 0.192 0.000 1.033 285 V CB 0.866 32.805 31.823 0.193 0.000 0.820 285 V HN 0.450 nan 8.190 nan 0.000 0.441 286 V N 2.102 122.032 119.914 0.026 0.000 2.409 286 V HA 0.448 4.568 4.120 0.001 0.000 0.290 286 V C -1.696 174.363 176.094 -0.059 0.000 1.017 286 V CA -1.055 61.202 62.300 -0.072 0.000 0.841 286 V CB 1.711 33.406 31.823 -0.214 0.000 1.003 286 V HN 0.122 nan 8.190 nan 0.000 0.426 287 P HA -0.060 nan 4.420 nan 0.000 0.216 287 P C -0.295 177.056 177.300 0.085 0.000 1.153 287 P CA 1.168 64.243 63.100 -0.043 0.000 0.848 287 P CB 0.300 31.872 31.700 -0.214 0.000 0.787 288 W N -0.301 120.904 121.300 -0.158 0.000 3.573 288 W HA 0.448 5.108 4.660 0.001 0.000 0.306 288 W C -2.044 174.437 176.519 -0.064 0.000 1.227 288 W CA -0.805 56.479 57.345 -0.101 0.000 1.212 288 W CB 1.388 30.785 29.460 -0.104 0.000 1.331 288 W HN -0.289 nan 8.180 nan 0.000 0.524 289 V N 3.526 122.949 119.914 -0.818 0.000 2.841 289 V HA 0.767 4.887 4.120 0.001 0.000 0.310 289 V C -2.545 172.716 176.094 -1.389 0.000 1.090 289 V CA -2.554 59.221 62.300 -0.876 0.000 0.930 289 V CB 1.753 33.416 31.823 -0.266 0.000 1.014 289 V HN 0.455 nan 8.190 nan 0.000 0.425 290 P HA 0.220 nan 4.420 nan 0.000 0.274 290 P C -0.717 176.467 177.300 -0.193 0.000 1.246 290 P CA -0.336 62.319 63.100 -0.742 0.000 0.795 290 P CB 0.593 32.109 31.700 -0.307 0.000 1.006 291 N N 1.536 120.260 118.700 0.040 0.000 2.452 291 N HA 0.059 4.800 4.740 0.001 0.000 0.266 291 N C -0.119 175.277 175.510 -0.190 0.000 1.175 291 N CA 0.403 53.542 53.050 0.148 0.000 0.945 291 N CB 0.090 38.813 38.487 0.392 0.000 1.063 291 N HN 0.389 nan 8.380 nan 0.000 0.472 292 E N 2.086 121.889 120.200 -0.661 0.000 3.651 292 E HA 0.247 4.598 4.350 0.001 0.000 0.220 292 E C -2.441 173.553 176.600 -1.010 0.000 1.222 292 E CA -1.512 54.534 56.400 -0.589 0.000 1.114 292 E CB 0.860 30.385 29.700 -0.292 0.000 1.278 292 E HN 0.343 nan 8.360 nan 0.000 0.412 293 P HA -0.005 nan 4.420 nan 0.000 0.268 293 P C -1.714 175.303 177.300 -0.472 0.000 1.208 293 P CA -0.853 61.521 63.100 -1.211 0.000 0.777 293 P CB 0.308 31.666 31.700 -0.571 0.000 0.875 294 P HA 0.145 nan 4.420 nan 0.000 0.255 294 P C 0.700 178.088 177.300 0.146 0.000 1.248 294 P CA 0.719 63.781 63.100 -0.064 0.000 0.807 294 P CB 0.589 32.324 31.700 0.058 0.000 1.150 295 R N -1.959 118.567 120.500 0.043 0.000 2.446 295 R HA 0.104 4.445 4.340 0.001 0.000 0.254 295 R C 0.137 176.630 176.300 0.321 0.000 0.918 295 R CA -0.185 56.043 56.100 0.212 0.000 1.069 295 R CB -0.084 30.266 30.300 0.084 0.000 1.194 295 R HN 0.181 nan 8.270 nan 0.000 0.534 296 W N 1.705 122.999 121.300 -0.011 0.000 6.840 296 W HA -0.117 4.544 4.660 0.001 0.000 0.413 296 W C -1.721 174.775 176.519 -0.038 0.000 1.605 296 W CA -0.098 57.228 57.345 -0.032 0.000 1.122 296 W CB -1.184 28.244 29.460 -0.053 0.000 2.811 296 W HN 0.109 nan 8.180 nan 0.000 1.578 297 P HA -0.187 nan 4.420 nan 0.000 0.216 297 P C 1.625 178.937 177.300 0.021 0.000 1.150 297 P CA 2.370 65.496 63.100 0.044 0.000 0.837 297 P CB 0.016 31.717 31.700 0.003 0.000 0.786 298 T N 0.695 115.264 114.554 0.024 0.000 2.737 298 T HA -0.110 4.241 4.350 0.001 0.000 0.265 298 T C 1.807 176.556 174.700 0.083 0.000 1.038 298 T CA 0.880 62.989 62.100 0.016 0.000 1.144 298 T CB -1.004 67.889 68.868 0.041 0.000 0.866 298 T HN 0.070 nan 8.240 nan 0.000 0.434 299 L N 1.294 122.588 121.223 0.118 0.000 2.012 299 L HA -0.114 4.226 4.340 0.001 0.000 0.210 299 L C 2.440 179.367 176.870 0.094 0.000 1.073 299 L CA 1.418 56.331 54.840 0.122 0.000 0.748 299 L CB -0.445 41.659 42.059 0.075 0.000 0.891 299 L HN 0.087 nan 8.230 nan 0.000 0.431 300 V N 0.429 120.385 119.914 0.071 0.000 2.295 300 V HA -0.332 3.788 4.120 0.001 0.000 0.246 300 V C 2.632 178.734 176.094 0.014 0.000 1.049 300 V CA 2.252 64.578 62.300 0.042 0.000 1.024 300 V CB -0.695 31.160 31.823 0.053 0.000 0.648 300 V HN 0.512 nan 8.190 nan 0.000 0.447 301 K N -0.797 119.579 120.400 -0.041 0.000 2.044 301 K HA -0.247 4.074 4.320 0.001 0.000 0.210 301 K C 2.164 178.667 176.600 -0.162 0.000 1.049 301 K CA 2.243 58.445 56.287 -0.141 0.000 0.927 301 K CB -0.375 31.967 32.500 -0.264 0.000 0.713 301 K HN 0.554 nan 8.250 nan 0.000 0.443 302 Y N 0.189 120.497 120.300 0.014 0.000 2.200 302 Y HA -0.219 4.332 4.550 0.001 0.000 0.290 302 Y C 2.335 178.243 175.900 0.013 0.000 1.137 302 Y CA 0.930 59.039 58.100 0.014 0.000 1.163 302 Y CB -0.162 38.304 38.460 0.011 0.000 0.988 302 Y HN -0.139 nan 8.280 nan 0.000 0.518 303 V N 0.523 120.523 119.914 0.143 0.000 2.282 303 V HA -0.368 3.753 4.120 0.001 0.000 0.249 303 V C 2.325 178.452 176.094 0.054 0.000 1.057 303 V CA 2.243 64.588 62.300 0.074 0.000 1.032 303 V CB -0.578 31.263 31.823 0.030 0.000 0.645 303 V HN 0.341 nan 8.190 nan 0.000 0.447 304 K N -0.436 119.991 120.400 0.045 0.000 2.097 304 K HA -0.255 4.065 4.320 0.001 0.000 0.206 304 K C 2.324 178.947 176.600 0.040 0.000 1.049 304 K CA 1.842 58.153 56.287 0.041 0.000 0.933 304 K CB -0.108 32.417 32.500 0.043 0.000 0.717 304 K HN 0.551 nan 8.250 nan 0.000 0.442 305 Q N 0.591 120.415 119.800 0.039 0.000 2.084 305 Q HA -0.147 4.193 4.340 0.001 0.000 0.202 305 Q C 2.010 178.044 176.000 0.057 0.000 0.978 305 Q CA 1.587 57.415 55.803 0.041 0.000 0.844 305 Q CB -0.029 28.736 28.738 0.046 0.000 0.898 305 Q HN 0.357 nan 8.270 nan 0.000 0.426 306 I N 0.455 121.076 120.570 0.085 0.000 2.142 306 I HA -0.293 3.877 4.170 0.001 0.000 0.240 306 I C 2.429 178.617 176.117 0.118 0.000 1.078 306 I CA 0.835 62.194 61.300 0.098 0.000 1.343 306 I CB -0.282 37.800 38.000 0.137 0.000 1.046 306 I HN 0.318 nan 8.210 nan 0.000 0.405 307 L N 0.826 122.100 121.223 0.085 0.000 2.013 307 L HA -0.268 4.072 4.340 0.001 0.000 0.212 307 L C 2.552 179.483 176.870 0.101 0.000 1.073 307 L CA 1.871 56.781 54.840 0.116 0.000 0.753 307 L CB -0.349 41.703 42.059 -0.012 0.000 0.890 307 L HN 0.233 nan 8.230 nan 0.000 0.432 308 E N -0.304 119.907 120.200 0.019 0.000 2.150 308 E HA -0.201 4.150 4.350 0.001 0.000 0.193 308 E C 2.148 178.700 176.600 -0.079 0.000 0.985 308 E CA 0.947 57.331 56.400 -0.026 0.000 0.814 308 E CB -0.223 29.486 29.700 0.016 0.000 0.752 308 E HN 0.698 nan 8.360 nan 0.000 0.466 309 A N 1.344 124.144 122.820 -0.033 0.000 1.873 309 A HA -0.178 4.142 4.320 0.001 0.000 0.215 309 A C 1.910 179.321 177.584 -0.289 0.000 1.186 309 A CA 1.280 53.285 52.037 -0.054 0.000 0.616 309 A CB -1.001 18.026 19.000 0.046 0.000 0.823 309 A HN 0.529 nan 8.150 nan 0.000 0.442 310 W N 0.941 121.896 121.300 -0.575 0.000 2.333 310 W HA -0.141 4.520 4.660 0.001 0.000 0.316 310 W C 2.274 178.302 176.519 -0.818 0.000 1.215 310 W CA 2.290 58.952 57.345 -1.139 0.000 1.278 310 W CB -0.481 28.637 29.460 -0.569 0.000 1.154 310 W HN 0.322 nan 8.180 nan 0.000 0.486 311 A N 0.957 123.184 122.820 -0.989 0.000 1.940 311 A HA -0.047 4.273 4.320 0.001 0.000 0.219 311 A C 2.130 179.274 177.584 -0.733 0.000 1.176 311 A CA 2.600 53.936 52.037 -1.168 0.000 0.631 311 A CB -1.526 17.061 19.000 -0.688 0.000 0.814 311 A HN 0.569 nan 8.150 nan 0.000 0.446 312 A N -0.419 122.104 122.820 -0.495 0.000 2.014 312 A HA -0.080 4.240 4.320 0.001 0.000 0.218 312 A C 1.667 179.055 177.584 -0.328 0.000 1.163 312 A CA 1.621 53.467 52.037 -0.318 0.000 0.652 312 A CB -0.435 18.456 19.000 -0.181 0.000 0.808 312 A HN 0.658 nan 8.150 nan 0.000 0.449 313 N N -0.897 117.513 118.700 -0.483 0.000 2.294 313 N HA 0.345 5.085 4.740 0.001 0.000 0.186 313 N C 0.389 175.637 175.510 -0.437 0.000 1.107 313 N CA 0.470 53.322 53.050 -0.331 0.000 0.884 313 N CB 0.307 38.770 38.487 -0.040 0.000 1.030 313 N HN 0.374 nan 8.380 nan 0.000 0.482 314 A N 0.780 123.126 122.820 -0.790 0.000 2.440 314 A HA 0.274 4.595 4.320 0.001 0.000 0.251 314 A C 0.070 177.452 177.584 -0.336 0.000 1.089 314 A CA -0.367 51.289 52.037 -0.635 0.000 0.779 314 A CB 0.206 18.610 19.000 -0.993 0.000 1.022 314 A HN 0.140 nan 8.150 nan 0.000 0.492 315 N N 0.799 119.411 118.700 -0.146 0.000 2.381 315 N HA 0.156 4.897 4.740 0.001 0.000 0.254 315 N C 0.028 175.472 175.510 -0.110 0.000 1.264 315 N CA -0.256 52.740 53.050 -0.091 0.000 0.942 315 N CB 0.439 38.922 38.487 -0.007 0.000 1.190 315 N HN 0.700 nan 8.380 nan 0.000 0.495 316 K N 0.703 121.036 120.400 -0.112 0.000 2.447 316 K HA -0.082 4.238 4.320 0.001 0.000 0.281 316 K C -0.192 176.308 176.600 -0.166 0.000 1.031 316 K CA 0.362 56.523 56.287 -0.210 0.000 1.019 316 K CB -0.019 32.331 32.500 -0.251 0.000 0.918 316 K HN 0.555 nan 8.250 nan 0.000 0.476 317 H N 0.303 119.391 119.070 0.029 0.000 4.089 317 H HA -0.196 4.360 4.556 0.001 0.000 0.142 317 H C -0.536 174.768 175.328 -0.040 0.000 0.778 317 H CA 1.277 57.318 56.048 -0.011 0.000 1.258 317 H CB -0.961 28.838 29.762 0.062 0.000 0.810 317 H HN 0.814 nan 8.280 nan 0.000 0.487 318 E N 2.685 122.934 120.200 0.082 0.000 1.932 318 E HA 0.206 4.556 4.350 0.001 0.000 0.275 318 E C 0.290 177.027 176.600 0.227 0.000 1.159 318 E CA -0.211 56.265 56.400 0.127 0.000 0.905 318 E CB 0.401 30.178 29.700 0.127 0.000 1.059 318 E HN 0.257 nan 8.360 nan 0.000 0.400 319 R N 2.646 123.211 120.500 0.109 0.000 2.738 319 R HA 0.078 4.418 4.340 0.001 0.000 0.275 319 R C 1.527 177.828 176.300 0.000 0.000 1.121 319 R CA -0.459 55.642 56.100 0.003 0.000 1.207 319 R CB 0.385 30.582 30.300 -0.173 0.000 1.141 319 R HN 0.583 nan 8.270 nan 0.000 0.571 320 L N 0.916 121.904 121.223 -0.391 0.000 2.043 320 L HA -0.227 4.114 4.340 0.001 0.000 0.212 320 L C 2.127 178.991 176.870 -0.010 0.000 1.075 320 L CA 1.491 56.174 54.840 -0.262 0.000 0.752 320 L CB -0.233 41.545 42.059 -0.468 0.000 0.891 320 L HN 0.650 nan 8.230 nan 0.000 0.432 321 I N -0.205 120.302 120.570 -0.104 0.000 2.394 321 I HA -0.253 3.917 4.170 0.001 0.000 0.251 321 I C 2.189 178.256 176.117 -0.083 0.000 1.136 321 I CA 1.579 62.808 61.300 -0.118 0.000 1.425 321 I CB -0.258 37.688 38.000 -0.090 0.000 1.079 321 I HN 0.334 nan 8.210 nan 0.000 0.425 322 E N -1.141 119.062 120.200 0.005 0.000 2.170 322 E HA -0.211 4.139 4.350 0.001 0.000 0.191 322 E C 1.734 178.397 176.600 0.106 0.000 0.981 322 E CA 0.863 57.283 56.400 0.034 0.000 0.830 322 E CB -0.360 29.372 29.700 0.054 0.000 0.775 322 E HN 0.626 nan 8.360 nan 0.000 0.470 323 W N 1.447 122.740 121.300 -0.012 0.000 2.335 323 W HA -0.212 4.448 4.660 0.000 0.000 0.311 323 W C 1.846 178.317 176.519 -0.079 0.000 1.213 323 W CA 1.192 58.549 57.345 0.020 0.000 1.274 323 W CB -0.486 29.085 29.460 0.185 0.000 1.148 323 W HN -0.185 nan 8.180 nan 0.000 0.498 324 V N 0.979 120.727 119.914 -0.277 0.000 2.548 324 V HA -0.249 3.871 4.120 0.001 0.000 0.249 324 V C 2.086 177.877 176.094 -0.504 0.000 1.055 324 V CA 2.182 64.077 62.300 -0.676 0.000 1.065 324 V CB -0.921 30.239 31.823 -1.105 0.000 0.681 324 V HN 0.021 nan 8.190 nan 0.000 0.462 325 D N 0.024 120.255 120.400 -0.283 0.000 2.149 325 D HA -0.188 4.452 4.640 0.001 0.000 0.198 325 D C 2.286 178.499 176.300 -0.145 0.000 0.990 325 D CA 1.400 55.296 54.000 -0.173 0.000 0.839 325 D CB -0.112 40.637 40.800 -0.084 0.000 0.948 325 D HN 0.374 nan 8.370 nan 0.000 0.460 326 R N 0.502 120.927 120.500 -0.126 0.000 2.055 326 R HA -0.030 4.310 4.340 0.001 0.000 0.226 326 R C 2.561 178.775 176.300 -0.144 0.000 1.135 326 R CA 0.960 57.008 56.100 -0.086 0.000 0.959 326 R CB -0.133 30.167 30.300 0.001 0.000 0.854 326 R HN 0.273 nan 8.270 nan 0.000 0.431 327 I N -2.017 118.389 120.570 -0.272 0.000 2.876 327 I HA 0.307 4.477 4.170 0.001 0.000 0.264 327 I C 0.756 176.727 176.117 -0.243 0.000 1.204 327 I CA 0.554 61.685 61.300 -0.280 0.000 1.485 327 I CB -0.101 37.645 38.000 -0.423 0.000 1.103 327 I HN 0.296 nan 8.210 nan 0.000 0.446 328 G N 0.475 109.091 108.800 -0.307 0.000 2.758 328 G HA2 -0.272 3.689 3.960 0.001 0.000 0.686 328 G HA3 -0.272 3.689 3.960 0.001 0.000 0.686 328 G C -0.447 174.301 174.900 -0.253 0.000 1.389 328 G CA -0.088 44.869 45.100 -0.237 0.000 0.845 328 G HN 0.451 nan 8.290 nan 0.000 0.572 329 W N 0.160 121.453 121.300 -0.012 0.000 2.467 329 W HA 0.188 4.849 4.660 0.001 0.000 0.275 329 W C 2.478 179.139 176.519 0.237 0.000 1.239 329 W CA 1.096 58.510 57.345 0.115 0.000 1.266 329 W CB 0.003 29.540 29.460 0.129 0.000 1.112 329 W HN 0.813 nan 8.180 nan 0.000 0.576 330 E N 0.428 120.788 120.200 0.266 0.000 2.038 330 E HA -0.216 4.135 4.350 0.001 0.000 0.195 330 E C 2.129 178.833 176.600 0.174 0.000 1.000 330 E CA 1.493 57.998 56.400 0.175 0.000 0.803 330 E CB -0.354 29.384 29.700 0.063 0.000 0.750 330 E HN 0.112 nan 8.360 nan 0.000 0.448 331 R N -0.203 120.339 120.500 0.070 0.000 2.115 331 R HA -0.038 4.302 4.340 0.001 0.000 0.226 331 R C 2.301 178.585 176.300 -0.027 0.000 1.100 331 R CA 0.740 56.843 56.100 0.006 0.000 0.980 331 R CB -0.633 29.624 30.300 -0.072 0.000 0.875 331 R HN 0.262 nan 8.270 nan 0.000 0.445 332 F N 1.251 121.083 119.950 -0.196 0.000 2.069 332 F HA -0.224 4.303 4.527 0.001 0.000 0.298 332 F C 1.908 177.652 175.800 -0.092 0.000 1.113 332 F CA 1.466 59.277 58.000 -0.315 0.000 1.214 332 F CB -0.495 38.269 39.000 -0.394 0.000 0.978 332 F HN -0.186 nan 8.300 nan 0.000 0.474 333 F N 1.195 121.279 119.950 0.224 0.000 2.126 333 F HA -0.202 4.325 4.527 0.001 0.000 0.299 333 F C 2.434 178.254 175.800 0.034 0.000 1.096 333 F CA 2.046 60.141 58.000 0.159 0.000 1.255 333 F CB -0.790 38.388 39.000 0.296 0.000 0.997 333 F HN 0.078 nan 8.300 nan 0.000 0.479 334 E N -0.293 120.018 120.200 0.186 0.000 2.031 334 E HA -0.216 4.134 4.350 0.001 0.000 0.193 334 E C 2.113 178.739 176.600 0.043 0.000 0.994 334 E CA 1.128 57.592 56.400 0.107 0.000 0.800 334 E CB -0.335 29.416 29.700 0.084 0.000 0.752 334 E HN 0.190 nan 8.360 nan 0.000 0.447 335 L N 0.732 121.953 121.223 -0.004 0.000 2.156 335 L HA -0.086 4.254 4.340 0.001 0.000 0.208 335 L C 2.570 179.436 176.870 -0.008 0.000 1.095 335 L CA 1.903 56.760 54.840 0.029 0.000 0.770 335 L CB -1.073 41.055 42.059 0.115 0.000 0.914 335 L HN 0.268 nan 8.230 nan 0.000 0.439 336 T N -4.198 110.258 114.554 -0.164 0.000 3.113 336 T HA 0.185 4.535 4.350 0.001 0.000 0.256 336 T C 1.425 176.096 174.700 -0.049 0.000 1.131 336 T CA 0.448 62.435 62.100 -0.188 0.000 1.074 336 T CB -0.248 68.285 68.868 -0.559 0.000 0.944 336 T HN 0.394 nan 8.240 nan 0.000 0.516 337 G N 1.422 110.224 108.800 0.004 0.000 2.249 337 G HA2 -0.214 3.746 3.960 0.001 0.000 0.273 337 G HA3 -0.214 3.746 3.960 0.001 0.000 0.273 337 G C -0.127 174.864 174.900 0.152 0.000 1.036 337 G CA 0.311 45.463 45.100 0.087 0.000 0.824 337 G HN 0.643 nan 8.290 nan 0.000 0.504 338 L N -0.463 120.866 121.223 0.176 0.000 2.360 338 L HA 0.547 4.887 4.340 0.001 0.000 0.271 338 L C 0.769 177.906 176.870 0.445 0.000 1.057 338 L CA -0.825 54.187 54.840 0.285 0.000 0.803 338 L CB 1.456 43.658 42.059 0.238 0.000 1.207 338 L HN 0.213 nan 8.230 nan 0.000 0.445 339 E N 1.584 121.983 120.200 0.332 0.000 2.227 339 E HA 0.168 4.518 4.350 0.001 0.000 0.282 339 E C -1.430 175.298 176.600 0.214 0.000 1.015 339 E CA -0.614 55.937 56.400 0.251 0.000 0.823 339 E CB 1.119 30.908 29.700 0.147 0.000 1.081 339 E HN 0.327 nan 8.360 nan 0.000 0.396 340 F N 4.244 124.103 119.950 -0.152 0.000 2.424 340 F HA 0.185 4.713 4.527 0.001 0.000 0.356 340 F C 0.059 175.774 175.800 -0.143 0.000 1.110 340 F CA -0.050 57.714 58.000 -0.392 0.000 1.161 340 F CB 0.677 39.225 39.000 -0.753 0.000 1.115 340 F HN 0.317 nan 8.300 nan 0.000 0.507 341 T N 1.485 115.740 114.554 -0.498 0.000 2.926 341 T HA 0.256 4.606 4.350 0.001 0.000 0.289 341 T C 0.603 175.039 174.700 -0.440 0.000 1.054 341 T CA -0.460 61.503 62.100 -0.227 0.000 1.015 341 T CB 1.595 70.519 68.868 0.093 0.000 1.167 341 T HN 0.572 nan 8.240 nan 0.000 0.526 342 Q N 0.346 119.991 119.800 -0.258 0.000 2.248 342 Q HA -0.229 4.111 4.340 0.001 0.000 0.208 342 Q C 1.343 177.145 176.000 -0.331 0.000 0.984 342 Q CA 2.268 57.907 55.803 -0.274 0.000 0.875 342 Q CB -1.324 27.279 28.738 -0.224 0.000 0.910 342 Q HN 0.918 nan 8.270 nan 0.000 0.433 343 H N -0.252 118.690 119.070 -0.212 0.000 2.390 343 H HA -0.098 4.458 4.556 0.001 0.000 0.298 343 H C 0.905 176.109 175.328 -0.206 0.000 1.106 343 H CA 1.441 57.390 56.048 -0.166 0.000 1.297 343 H CB -0.041 29.646 29.762 -0.125 0.000 1.375 343 H HN 0.156 nan 8.280 nan 0.000 0.509 344 L N 0.374 121.442 121.223 -0.259 0.000 2.558 344 L HA 0.121 4.462 4.340 0.001 0.000 0.225 344 L C 0.263 177.008 176.870 -0.208 0.000 1.128 344 L CA 0.302 54.958 54.840 -0.305 0.000 0.868 344 L CB -0.407 41.278 42.059 -0.624 0.000 1.006 344 L HN 0.228 nan 8.230 nan 0.000 0.454 345 I N 0.365 120.836 120.570 -0.165 0.000 2.363 345 I HA 0.015 4.185 4.170 0.001 0.000 0.292 345 I C 0.395 176.489 176.117 -0.039 0.000 1.075 345 I CA -0.437 60.843 61.300 -0.033 0.000 1.333 345 I CB 0.258 38.259 38.000 0.002 0.000 1.415 345 I HN -0.034 nan 8.210 nan 0.000 0.502 346 D N 6.299 126.684 120.400 -0.025 0.000 2.493 346 D HA -0.059 4.582 4.640 0.001 0.000 0.240 346 D C 0.283 176.586 176.300 0.005 0.000 1.142 346 D CA 0.357 54.351 54.000 -0.010 0.000 0.872 346 D CB 0.766 41.562 40.800 -0.006 0.000 1.173 346 D HN 0.617 nan 8.370 nan 0.000 0.467 347 D N 1.879 122.291 120.400 0.021 0.000 2.556 347 D HA -0.059 4.581 4.640 0.001 0.000 0.237 347 D C -0.134 176.193 176.300 0.045 0.000 1.296 347 D CA -0.498 53.511 54.000 0.014 0.000 0.807 347 D CB -1.150 39.642 40.800 -0.013 0.000 1.084 347 D HN 0.259 nan 8.370 nan 0.000 0.510 348 Y N 2.357 122.621 120.300 -0.060 0.000 2.680 348 Y HA 0.206 4.756 4.550 0.001 0.000 0.356 348 Y C 1.524 177.386 175.900 -0.063 0.000 1.122 348 Y CA -0.075 57.986 58.100 -0.066 0.000 1.509 348 Y CB 0.421 38.841 38.460 -0.066 0.000 1.245 348 Y HN -0.160 nan 8.280 nan 0.000 0.513 349 R N 3.835 124.205 120.500 -0.217 0.000 2.115 349 R HA -0.121 4.219 4.340 0.001 0.000 0.226 349 R C 2.111 178.290 176.300 -0.202 0.000 1.100 349 R CA 1.114 57.113 56.100 -0.167 0.000 0.980 349 R CB -0.079 30.129 30.300 -0.153 0.000 0.875 349 R HN 0.851 nan 8.270 nan 0.000 0.445 350 I N 1.290 121.650 120.570 -0.349 0.000 2.335 350 I HA -0.173 3.998 4.170 0.001 0.000 0.251 350 I C 0.001 176.013 176.117 -0.175 0.000 1.129 350 I CA 1.005 62.142 61.300 -0.272 0.000 1.402 350 I CB 0.026 37.819 38.000 -0.345 0.000 1.069 350 I HN 0.020 nan 8.210 nan 0.000 0.424 351 T N 4.513 118.999 114.554 -0.113 0.000 2.888 351 T HA 0.131 4.481 4.350 0.001 0.000 0.301 351 T C -2.080 172.518 174.700 -0.169 0.000 1.001 351 T CA -0.820 61.229 62.100 -0.086 0.000 1.147 351 T CB 0.322 69.206 68.868 0.028 0.000 0.931 351 T HN 0.260 nan 8.240 nan 0.000 0.541 352 P HA 0.114 nan 4.420 nan 0.000 0.281 352 P C 0.274 177.316 177.300 -0.429 0.000 1.252 352 P CA -0.577 62.195 63.100 -0.546 0.000 0.778 352 P CB 0.754 31.660 31.700 -1.322 0.000 0.895 353 Y N 4.021 124.120 120.300 -0.335 0.000 2.181 353 Y HA -0.311 4.240 4.550 0.001 0.000 0.284 353 Y C 2.042 177.833 175.900 -0.182 0.000 1.179 353 Y CA 2.000 59.986 58.100 -0.190 0.000 1.179 353 Y CB -0.696 37.709 38.460 -0.092 0.000 0.973 353 Y HN 0.319 nan 8.280 nan 0.000 0.519 354 F N -1.957 118.018 119.950 0.042 0.000 2.333 354 F HA -0.196 4.332 4.527 0.001 0.000 0.300 354 F C 1.985 177.492 175.800 -0.488 0.000 1.083 354 F CA 0.914 58.843 58.000 -0.118 0.000 1.395 354 F CB -2.013 36.942 39.000 -0.075 0.000 1.056 354 F HN 0.148 nan 8.300 nan 0.000 0.529 355 Y N 2.525 122.501 120.300 -0.540 0.000 2.333 355 Y HA -0.158 4.392 4.550 0.001 0.000 0.290 355 Y C 2.616 178.328 175.900 -0.313 0.000 1.144 355 Y CA 1.108 58.880 58.100 -0.546 0.000 1.228 355 Y CB -0.927 37.304 38.460 -0.381 0.000 0.985 355 Y HN 0.272 nan 8.280 nan 0.000 0.542 356 S N -0.950 114.445 115.700 -0.509 0.000 2.481 356 S HA -0.115 4.355 4.470 0.001 0.000 0.231 356 S C 1.529 175.929 174.600 -0.333 0.000 0.996 356 S CA 1.160 59.041 58.200 -0.531 0.000 0.942 356 S CB -0.385 62.423 63.200 -0.654 0.000 0.768 356 S HN 0.669 nan 8.310 nan 0.000 0.520 357 E N -0.311 119.784 120.200 -0.176 0.000 2.474 357 E HA 0.232 4.583 4.350 0.001 0.000 0.194 357 E C -0.644 176.113 176.600 0.262 0.000 1.041 357 E CA -0.282 56.155 56.400 0.062 0.000 0.874 357 E CB 0.179 29.985 29.700 0.176 0.000 0.914 357 E HN 0.428 nan 8.360 nan 0.000 0.498 358 F N 1.287 121.201 119.950 -0.060 0.000 2.418 358 F HA 0.210 4.738 4.527 0.001 0.000 0.341 358 F C 1.004 176.758 175.800 -0.075 0.000 1.120 358 F CA -1.009 56.977 58.000 -0.024 0.000 1.232 358 F CB 0.425 39.473 39.000 0.080 0.000 1.175 358 F HN -0.229 nan 8.300 nan 0.000 0.569 359 R N 2.267 122.831 120.500 0.107 0.000 2.325 359 R HA 0.465 4.806 4.340 0.001 0.000 0.323 359 R C -0.495 175.855 176.300 0.083 0.000 1.177 359 R CA -0.206 55.927 56.100 0.056 0.000 1.018 359 R CB -0.191 30.125 30.300 0.026 0.000 1.070 359 R HN 0.660 nan 8.270 nan 0.000 0.495 360 A N 3.449 126.307 122.820 0.063 0.000 3.168 360 A HA 0.261 4.582 4.320 0.001 0.000 0.260 360 A C -0.358 177.266 177.584 0.068 0.000 1.598 360 A CA -0.069 52.026 52.037 0.096 0.000 1.285 360 A CB 0.096 19.147 19.000 0.085 0.000 1.149 360 A HN 0.605 nan 8.150 nan 0.000 0.630 361 S N -0.779 114.966 115.700 0.075 0.000 2.597 361 S HA 0.367 4.837 4.470 0.001 0.000 0.274 361 S C 0.487 175.132 174.600 0.074 0.000 1.132 361 S CA 0.324 58.553 58.200 0.049 0.000 0.835 361 S CB 0.503 63.716 63.200 0.022 0.000 1.092 361 S HN 0.982 nan 8.310 nan 0.000 0.457 362 T N 0.243 114.795 114.554 -0.003 0.000 3.122 362 T HA 0.308 4.659 4.350 0.001 0.000 0.250 362 T C 0.355 174.819 174.700 -0.393 0.000 1.067 362 T CA 0.085 62.134 62.100 -0.085 0.000 0.966 362 T CB -0.277 68.524 68.868 -0.111 0.000 1.002 362 T HN 0.537 nan 8.240 nan 0.000 0.542 363 Q N 1.682 121.355 119.800 -0.212 0.000 2.344 363 Q HA 0.542 4.883 4.340 0.001 0.000 0.253 363 Q C -1.108 174.790 176.000 -0.170 0.000 1.050 363 Q CA -0.505 55.137 55.803 -0.269 0.000 0.912 363 Q CB 0.126 28.792 28.738 -0.121 0.000 1.258 363 Q HN 0.726 nan 8.270 nan 0.000 0.443 364 F N -0.776 119.025 119.950 -0.249 0.000 2.713 364 F HA 0.539 5.067 4.527 0.001 0.000 0.311 364 F C -1.069 174.498 175.800 -0.387 0.000 1.141 364 F CA -1.560 56.273 58.000 -0.278 0.000 0.939 364 F CB 1.001 39.825 39.000 -0.294 0.000 1.325 364 F HN -0.034 nan 8.300 nan 0.000 0.453 365 K N 0.942 121.332 120.400 -0.017 0.000 2.144 365 K HA 0.306 4.626 4.320 0.001 0.000 0.270 365 K C -1.170 175.428 176.600 -0.003 0.000 1.005 365 K CA -0.455 55.792 56.287 -0.067 0.000 0.932 365 K CB 1.360 33.869 32.500 0.015 0.000 1.021 365 K HN 0.685 nan 8.250 nan 0.000 0.462 366 W N 0.000 121.388 121.300 0.146 0.000 2.388 366 W HA 0.000 4.660 4.660 0.000 0.000 0.303 366 W CA 0.000 57.428 57.345 0.138 0.000 1.226 366 W CB 0.000 29.518 29.460 0.096 0.000 1.126 366 W HN 0.000 nan 8.180 nan 0.000 0.535