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 3h6u_1_A DATA FIRST_RESID 1 DATA SEQUENCE GANKTVVVTT ILESPYVMMK KNHEMLEGNE RYEGYCVDLA AEIAKHCGFK DATA SEQUENCE YKLTIVGDGK YGARDADTKI WNGMVGELVY GKADIAIAPL TITLVREEVI DATA SEQUENCE DFSKPFMSLG ISIMIKKGTP IESAEDLSKQ TEIAYGTLDS GSTKEFFRRS DATA SEQUENCE KIAVFDKMWT YMRSAEPSVF VRTTAEGVAR VRKSKGKYAY LLESTMNEYI DATA SEQUENCE EQRKPcDTMK VGGNLDSKGY GIATPKGSSL GNAVNLAVLK LSEQGLLDKL DATA SEQUENCE KNKWWYDKGE cG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.903 174.900 0.006 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 A N 0.028 122.852 122.820 0.006 0.000 2.462 2 A HA 0.525 4.845 4.320 0.000 0.000 0.243 2 A C 0.371 177.963 177.584 0.013 0.000 1.076 2 A CA -0.165 51.878 52.037 0.010 0.000 0.773 2 A CB -0.194 18.811 19.000 0.009 0.000 1.010 2 A HN 0.514 nan 8.150 nan 0.000 0.493 3 N N 1.391 120.104 118.700 0.021 0.000 2.458 3 N HA 0.136 4.876 4.740 0.000 0.000 0.258 3 N C -0.100 175.426 175.510 0.026 0.000 1.219 3 N CA 0.485 53.553 53.050 0.030 0.000 0.902 3 N CB 0.691 39.209 38.487 0.052 0.000 1.076 3 N HN 0.691 nan 8.380 nan 0.000 0.455 4 K N 0.056 120.467 120.400 0.019 0.000 2.238 4 K HA 0.351 4.671 4.320 0.000 0.000 0.239 4 K C -0.582 176.033 176.600 0.025 0.000 0.987 4 K CA -0.568 55.726 56.287 0.012 0.000 0.857 4 K CB 1.026 33.520 32.500 -0.009 0.000 1.154 4 K HN 0.319 nan 8.250 nan 0.000 0.439 5 T N 1.813 116.382 114.554 0.026 0.000 2.799 5 T HA 0.105 4.455 4.350 0.000 0.000 0.296 5 T C -0.323 174.390 174.700 0.023 0.000 0.947 5 T CA -0.455 61.674 62.100 0.048 0.000 1.141 5 T CB 0.476 69.363 68.868 0.032 0.000 0.891 5 T HN 0.219 nan 8.240 nan 0.000 0.533 6 V N 5.290 125.221 119.914 0.028 0.000 2.470 6 V HA 0.086 4.206 4.120 0.000 0.000 0.276 6 V C 0.529 176.626 176.094 0.005 0.000 1.040 6 V CA -0.466 61.781 62.300 -0.089 0.000 1.008 6 V CB 0.862 32.438 31.823 -0.412 0.000 0.990 6 V HN 0.644 nan 8.190 nan 0.000 0.477 7 V N 6.841 126.736 119.914 -0.032 0.000 2.389 7 V HA 0.193 4.314 4.120 0.000 0.000 0.264 7 V C 0.185 176.269 176.094 -0.017 0.000 1.049 7 V CA -0.232 62.067 62.300 -0.001 0.000 0.932 7 V CB 1.262 33.075 31.823 -0.017 0.000 1.011 7 V HN 0.619 nan 8.190 nan 0.000 0.475 8 V N 4.445 124.378 119.914 0.032 0.000 2.407 8 V HA 0.369 4.489 4.120 0.000 0.000 0.278 8 V C 0.472 176.549 176.094 -0.029 0.000 1.037 8 V CA -0.201 62.099 62.300 -0.001 0.000 0.900 8 V CB 1.731 33.585 31.823 0.052 0.000 0.983 8 V HN 0.890 nan 8.190 nan 0.000 0.459 9 T N 3.660 118.177 114.554 -0.062 0.000 2.829 9 T HA 0.630 4.981 4.350 0.000 0.000 0.282 9 T C -0.269 174.367 174.700 -0.107 0.000 0.990 9 T CA 0.024 62.075 62.100 -0.081 0.000 1.028 9 T CB 1.367 70.189 68.868 -0.078 0.000 0.951 9 T HN 0.946 nan 8.240 nan 0.000 0.460 10 T N 3.435 117.903 114.554 -0.144 0.000 2.681 10 T HA 0.700 5.050 4.350 0.000 0.000 0.296 10 T C -1.743 172.826 174.700 -0.218 0.000 1.157 10 T CA -0.666 61.330 62.100 -0.174 0.000 1.025 10 T CB 1.166 69.927 68.868 -0.178 0.000 1.441 10 T HN 0.691 nan 8.240 nan 0.000 0.504 11 I N 1.325 121.750 120.570 -0.241 0.000 2.686 11 I HA 0.519 4.689 4.170 0.000 0.000 0.295 11 I C -1.150 174.849 176.117 -0.196 0.000 1.114 11 I CA -1.259 59.884 61.300 -0.262 0.000 1.038 11 I CB 1.760 39.500 38.000 -0.433 0.000 1.238 11 I HN 0.585 nan 8.210 nan 0.000 0.420 12 L N 6.130 127.260 121.223 -0.156 0.000 2.536 12 L HA 0.254 4.595 4.340 0.000 0.000 0.282 12 L C -0.603 176.243 176.870 -0.040 0.000 1.147 12 L CA 0.415 55.199 54.840 -0.094 0.000 0.936 12 L CB -0.281 41.739 42.059 -0.064 0.000 1.279 12 L HN 0.478 nan 8.230 nan 0.000 0.461 13 E N 1.992 122.189 120.200 -0.004 0.000 2.274 13 E HA 0.297 4.647 4.350 0.000 0.000 0.269 13 E C -1.085 175.551 176.600 0.060 0.000 0.891 13 E CA -0.390 56.065 56.400 0.091 0.000 0.784 13 E CB 1.554 31.359 29.700 0.175 0.000 1.225 13 E HN 0.316 nan 8.360 nan 0.000 0.412 14 S N 5.708 121.374 115.700 -0.056 0.000 2.565 14 S HA 0.309 4.779 4.470 0.000 0.000 0.276 14 S C -1.933 172.145 174.600 -0.870 0.000 1.326 14 S CA -0.891 57.081 58.200 -0.380 0.000 1.045 14 S CB 1.034 64.107 63.200 -0.212 0.000 0.918 14 S HN 0.507 nan 8.310 nan 0.000 0.505 15 P HA 0.219 nan 4.420 nan 0.000 0.262 15 P C -0.137 176.630 177.300 -0.889 0.000 1.651 15 P CA -0.139 62.264 63.100 -1.161 0.000 1.119 15 P CB -0.042 30.843 31.700 -1.358 0.000 1.552 16 Y N 0.122 120.169 120.300 -0.422 0.000 2.133 16 Y HA -0.007 4.544 4.550 0.001 0.000 0.287 16 Y C 1.419 177.143 175.900 -0.293 0.000 1.134 16 Y CA 1.090 59.052 58.100 -0.229 0.000 1.133 16 Y CB -0.290 38.117 38.460 -0.088 0.000 0.987 16 Y HN -0.229 nan 8.280 nan 0.000 0.502 17 V N 1.274 121.127 119.914 -0.101 0.000 2.612 17 V HA 0.354 4.474 4.120 0.000 0.000 0.301 17 V C -0.687 175.338 176.094 -0.114 0.000 1.059 17 V CA -0.942 61.272 62.300 -0.145 0.000 0.886 17 V CB 1.664 33.391 31.823 -0.159 0.000 1.007 17 V HN 0.080 nan 8.190 nan 0.000 0.426 18 M N 4.689 124.243 119.600 -0.076 0.000 2.501 18 M HA 0.646 5.126 4.480 0.000 0.000 0.293 18 M C -0.903 175.455 176.300 0.096 0.000 1.192 18 M CA -0.796 54.499 55.300 -0.008 0.000 0.886 18 M CB 2.463 35.044 32.600 -0.032 0.000 1.710 18 M HN 0.333 nan 8.290 nan 0.000 0.457 19 M N 2.141 121.790 119.600 0.081 0.000 2.219 19 M HA 0.271 4.751 4.480 0.000 0.000 0.353 19 M C -0.146 176.211 176.300 0.095 0.000 1.304 19 M CA 0.276 55.602 55.300 0.044 0.000 1.115 19 M CB -0.163 32.333 32.600 -0.174 0.000 1.664 19 M HN 0.542 nan 8.290 nan 0.000 0.459 20 K N 1.809 122.274 120.400 0.109 0.000 2.355 20 K HA -0.005 4.315 4.320 0.000 0.000 0.270 20 K C 1.139 177.844 176.600 0.175 0.000 1.003 20 K CA -0.128 56.236 56.287 0.129 0.000 0.957 20 K CB 0.970 33.526 32.500 0.094 0.000 0.939 20 K HN 0.539 nan 8.250 nan 0.000 0.482 21 K N 2.142 122.617 120.400 0.125 0.000 2.113 21 K HA -0.211 4.109 4.320 0.000 0.000 0.208 21 K C 0.767 177.390 176.600 0.037 0.000 1.047 21 K CA 1.971 58.317 56.287 0.098 0.000 0.928 21 K CB 0.021 32.559 32.500 0.063 0.000 0.716 21 K HN 0.633 nan 8.250 nan 0.000 0.446 22 N N 0.353 119.061 118.700 0.013 0.000 2.380 22 N HA -0.053 4.688 4.740 0.000 0.000 0.255 22 N C 0.702 176.155 175.510 -0.096 0.000 1.158 22 N CA 0.000 53.011 53.050 -0.066 0.000 0.878 22 N CB -0.351 38.115 38.487 -0.035 0.000 1.138 22 N HN 0.454 nan 8.380 nan 0.000 0.509 23 H N -0.267 118.777 119.070 -0.043 0.000 2.422 23 H HA 0.033 4.589 4.556 0.000 0.000 0.298 23 H C 1.047 176.327 175.328 -0.080 0.000 1.098 23 H CA 1.347 57.342 56.048 -0.088 0.000 1.315 23 H CB 0.030 29.726 29.762 -0.109 0.000 1.382 23 H HN 0.064 nan 8.280 nan 0.000 0.523 24 E N 0.508 120.398 120.200 -0.517 0.000 2.338 24 E HA -0.078 4.272 4.350 0.000 0.000 0.197 24 E C 1.714 178.238 176.600 -0.126 0.000 1.007 24 E CA 0.838 57.082 56.400 -0.260 0.000 0.849 24 E CB -0.103 29.414 29.700 -0.305 0.000 0.774 24 E HN 0.707 nan 8.360 nan 0.000 0.506 25 M N -0.127 119.402 119.600 -0.119 0.000 2.502 25 M HA 0.123 4.603 4.480 0.000 0.000 0.243 25 M C 0.539 176.809 176.300 -0.050 0.000 1.130 25 M CA 0.290 55.547 55.300 -0.071 0.000 1.055 25 M CB 0.394 32.956 32.600 -0.063 0.000 1.457 25 M HN -0.108 nan 8.290 nan 0.000 0.488 26 L N -0.494 120.699 121.223 -0.051 0.000 2.304 26 L HA 0.536 4.876 4.340 0.000 0.000 0.268 26 L C -0.016 176.822 176.870 -0.053 0.000 1.010 26 L CA -0.975 53.836 54.840 -0.048 0.000 0.813 26 L CB 1.350 43.377 42.059 -0.054 0.000 1.315 26 L HN -0.079 nan 8.230 nan 0.000 0.445 27 E N 0.019 120.185 120.200 -0.056 0.000 2.288 27 E HA 0.474 4.825 4.350 0.000 0.000 0.268 27 E C 0.058 176.621 176.600 -0.062 0.000 0.885 27 E CA 0.073 56.442 56.400 -0.052 0.000 0.767 27 E CB 2.117 31.797 29.700 -0.034 0.000 1.220 27 E HN 0.741 nan 8.360 nan 0.000 0.427 28 G N 3.528 112.298 108.800 -0.050 0.000 2.614 28 G HA2 -0.409 3.551 3.960 0.000 0.000 0.303 28 G HA3 -0.409 3.551 3.960 0.000 0.000 0.303 28 G C 0.849 175.736 174.900 -0.021 0.000 1.270 28 G CA 0.593 45.681 45.100 -0.020 0.000 0.988 28 G HN 0.583 nan 8.290 nan 0.000 0.551 29 N N 1.091 119.807 118.700 0.027 0.000 2.192 29 N HA -0.074 4.666 4.740 0.000 0.000 0.188 29 N C 1.989 177.530 175.510 0.051 0.000 1.013 29 N CA 1.611 54.727 53.050 0.109 0.000 0.863 29 N CB -0.361 38.142 38.487 0.027 0.000 0.990 29 N HN 0.754 nan 8.380 nan 0.000 0.430 30 E N 0.537 120.722 120.200 -0.026 0.000 2.331 30 E HA -0.108 4.243 4.350 0.000 0.000 0.199 30 E C 1.671 178.214 176.600 -0.094 0.000 1.008 30 E CA 0.422 56.803 56.400 -0.031 0.000 0.843 30 E CB -0.020 29.660 29.700 -0.032 0.000 0.761 30 E HN 0.393 nan 8.360 nan 0.000 0.507 31 R N -0.353 119.986 120.500 -0.269 0.000 2.148 31 R HA -0.081 4.259 4.340 0.000 0.000 0.227 31 R C 0.197 176.215 176.300 -0.469 0.000 1.103 31 R CA 0.847 56.674 56.100 -0.455 0.000 0.983 31 R CB 0.035 29.840 30.300 -0.825 0.000 0.874 31 R HN 0.104 nan 8.270 nan 0.000 0.451 32 Y N 0.227 120.543 120.300 0.028 0.000 2.528 32 Y HA 0.326 4.877 4.550 0.001 0.000 0.335 32 Y C 0.124 176.030 175.900 0.011 0.000 1.093 32 Y CA -1.499 56.603 58.100 0.003 0.000 1.134 32 Y CB 1.164 39.614 38.460 -0.018 0.000 1.253 32 Y HN -0.012 nan 8.280 nan 0.000 0.478 33 E N 0.076 120.360 120.200 0.140 0.000 2.413 33 E HA 0.809 5.159 4.350 0.000 0.000 0.277 33 E C -0.744 175.668 176.600 -0.312 0.000 0.958 33 E CA -1.128 55.296 56.400 0.040 0.000 0.779 33 E CB 2.587 32.401 29.700 0.191 0.000 1.278 33 E HN 0.943 nan 8.360 nan 0.000 0.456 34 G N 0.324 108.624 108.800 -0.833 0.000 2.359 34 G HA2 -0.125 3.835 3.960 0.000 0.000 0.314 34 G HA3 -0.125 3.835 3.960 0.000 0.000 0.314 34 G C -0.606 173.454 174.900 -1.399 0.000 1.364 34 G CA -0.315 43.774 45.100 -1.685 0.000 0.978 34 G HN 0.619 nan 8.290 nan 0.000 0.615 35 Y N -0.087 119.335 120.300 -1.463 0.000 2.128 35 Y HA -0.138 4.413 4.550 0.001 0.000 0.284 35 Y C 2.933 178.737 175.900 -0.161 0.000 1.154 35 Y CA 3.102 60.890 58.100 -0.520 0.000 1.149 35 Y CB -0.367 38.085 38.460 -0.013 0.000 0.976 35 Y HN 0.543 nan 8.280 nan 0.000 0.505 36 C N -1.082 118.286 119.300 0.114 0.000 2.468 36 C HA -0.028 4.432 4.460 0.000 0.000 0.277 36 C C 2.735 177.664 174.990 -0.101 0.000 1.400 36 C CA 0.670 59.710 59.018 0.036 0.000 1.770 36 C CB -1.120 26.679 27.740 0.099 0.000 1.905 36 C HN 0.493 nan 8.230 nan 0.000 0.519 37 V N 1.174 121.015 119.914 -0.122 0.000 2.323 37 V HA -0.163 3.957 4.120 0.000 0.000 0.244 37 V C 2.120 178.198 176.094 -0.026 0.000 1.041 37 V CA 2.116 64.389 62.300 -0.045 0.000 1.025 37 V CB -0.598 31.214 31.823 -0.018 0.000 0.656 37 V HN 0.430 nan 8.190 nan 0.000 0.451 38 D N -0.017 120.355 120.400 -0.048 0.000 2.117 38 D HA -0.138 4.503 4.640 0.000 0.000 0.197 38 D C 1.951 178.186 176.300 -0.108 0.000 0.987 38 D CA 1.051 55.048 54.000 -0.006 0.000 0.829 38 D CB -0.287 40.568 40.800 0.093 0.000 0.961 38 D HN 0.319 nan 8.370 nan 0.000 0.460 39 L N 0.999 122.079 121.223 -0.237 0.000 2.046 39 L HA -0.062 4.278 4.340 0.000 0.000 0.208 39 L C 2.109 178.848 176.870 -0.219 0.000 1.077 39 L CA 1.676 56.346 54.840 -0.282 0.000 0.747 39 L CB -0.827 40.979 42.059 -0.421 0.000 0.896 39 L HN -0.029 nan 8.230 nan 0.000 0.432 40 A N -0.391 122.299 122.820 -0.216 0.000 1.908 40 A HA -0.155 4.166 4.320 0.000 0.000 0.218 40 A C 2.473 179.827 177.584 -0.384 0.000 1.181 40 A CA 2.022 53.867 52.037 -0.320 0.000 0.627 40 A CB -1.230 17.581 19.000 -0.315 0.000 0.818 40 A HN 0.588 nan 8.150 nan 0.000 0.445 41 A N -0.576 122.157 122.820 -0.144 0.000 1.877 41 A HA -0.166 4.154 4.320 0.000 0.000 0.216 41 A C 1.995 179.526 177.584 -0.088 0.000 1.186 41 A CA 1.740 53.770 52.037 -0.011 0.000 0.620 41 A CB -0.453 18.597 19.000 0.083 0.000 0.822 41 A HN 0.482 nan 8.150 nan 0.000 0.443 42 E N -0.067 120.089 120.200 -0.074 0.000 2.031 42 E HA -0.155 4.196 4.350 0.000 0.000 0.193 42 E C 2.107 178.720 176.600 0.020 0.000 0.994 42 E CA 1.043 57.442 56.400 -0.002 0.000 0.800 42 E CB -0.403 29.316 29.700 0.032 0.000 0.752 42 E HN 0.543 nan 8.360 nan 0.000 0.447 43 I N 1.201 121.720 120.570 -0.085 0.000 2.163 43 I HA -0.244 3.926 4.170 0.000 0.000 0.243 43 I C 2.480 178.404 176.117 -0.322 0.000 1.085 43 I CA 1.200 62.439 61.300 -0.101 0.000 1.347 43 I CB -1.512 36.436 38.000 -0.086 0.000 1.044 43 I HN -0.040 nan 8.210 nan 0.000 0.408 44 A N 0.720 123.184 122.820 -0.593 0.000 1.908 44 A HA -0.273 4.047 4.320 0.000 0.000 0.218 44 A C 2.479 179.659 177.584 -0.673 0.000 1.181 44 A CA 2.140 53.473 52.037 -1.173 0.000 0.627 44 A CB -0.632 17.943 19.000 -0.708 0.000 0.818 44 A HN 0.432 nan 8.150 nan 0.000 0.445 45 K N -1.339 118.846 120.400 -0.359 0.000 2.057 45 K HA -0.199 4.121 4.320 0.000 0.000 0.207 45 K C 1.883 178.293 176.600 -0.317 0.000 1.049 45 K CA 1.513 57.618 56.287 -0.302 0.000 0.931 45 K CB -0.305 32.013 32.500 -0.303 0.000 0.714 45 K HN 0.647 nan 8.250 nan 0.000 0.440 46 H N -0.856 118.113 119.070 -0.167 0.000 2.495 46 H HA -0.020 4.536 4.556 0.000 0.000 0.287 46 H C 1.756 177.029 175.328 -0.091 0.000 1.033 46 H CA 1.130 57.116 56.048 -0.104 0.000 1.307 46 H CB 0.173 29.888 29.762 -0.077 0.000 1.401 46 H HN 0.321 nan 8.280 nan 0.000 0.555 47 C N -0.593 118.670 119.300 -0.062 0.000 2.912 47 C HA 0.299 4.759 4.460 0.000 0.000 0.274 47 C C 1.667 176.661 174.990 0.006 0.000 1.248 47 C CA 0.493 59.518 59.018 0.012 0.000 1.694 47 C CB -0.188 27.634 27.740 0.137 0.000 2.024 47 C HN 0.766 nan 8.230 nan 0.000 0.605 48 G N 1.789 110.513 108.800 -0.126 0.000 2.225 48 G HA2 -0.227 3.734 3.960 0.000 0.000 0.264 48 G HA3 -0.227 3.734 3.960 0.000 0.000 0.264 48 G C -0.291 174.637 174.900 0.047 0.000 1.060 48 G CA 0.548 45.617 45.100 -0.051 0.000 0.833 48 G HN 0.732 nan 8.290 nan 0.000 0.498 49 F N -1.150 118.830 119.950 0.049 0.000 2.593 49 F HA 0.892 5.420 4.527 0.001 0.000 0.320 49 F C -0.126 175.754 175.800 0.132 0.000 1.060 49 F CA -2.253 55.789 58.000 0.069 0.000 0.940 49 F CB 1.205 40.240 39.000 0.058 0.000 1.268 49 F HN 0.275 nan 8.300 nan 0.000 0.475 50 K N 1.220 121.889 120.400 0.448 0.000 2.118 50 K HA 0.713 5.033 4.320 0.000 0.000 0.254 50 K C -1.780 175.115 176.600 0.491 0.000 0.961 50 K CA -0.562 55.927 56.287 0.337 0.000 0.876 50 K CB 2.003 34.572 32.500 0.116 0.000 1.077 50 K HN 0.925 nan 8.250 nan 0.000 0.440 51 Y N -1.654 118.779 120.300 0.222 0.000 2.677 51 Y HA 0.558 5.108 4.550 -0.000 0.000 0.334 51 Y C -1.601 174.359 175.900 0.100 0.000 1.154 51 Y CA -1.426 56.781 58.100 0.178 0.000 1.070 51 Y CB 1.620 40.249 38.460 0.282 0.000 1.294 51 Y HN 0.676 nan 8.280 nan 0.000 0.475 52 K N 2.272 122.761 120.400 0.149 0.000 2.545 52 K HA 0.540 4.861 4.320 0.000 0.000 0.252 52 K C -1.868 174.832 176.600 0.168 0.000 0.948 52 K CA -0.547 55.781 56.287 0.068 0.000 0.827 52 K CB 1.161 33.684 32.500 0.039 0.000 1.128 52 K HN 0.875 nan 8.250 nan 0.000 0.429 53 L N 3.850 125.186 121.223 0.190 0.000 2.367 53 L HA 0.289 4.629 4.340 0.000 0.000 0.275 53 L C 0.272 177.179 176.870 0.062 0.000 1.129 53 L CA -0.115 54.810 54.840 0.141 0.000 0.839 53 L CB 1.136 43.285 42.059 0.150 0.000 1.133 53 L HN 0.766 nan 8.230 nan 0.000 0.453 54 T N 0.836 115.375 114.554 -0.026 0.000 2.893 54 T HA 0.568 4.918 4.350 0.000 0.000 0.293 54 T C -0.444 174.181 174.700 -0.125 0.000 1.027 54 T CA -0.868 61.210 62.100 -0.038 0.000 0.988 54 T CB 1.743 70.606 68.868 -0.008 0.000 1.043 54 T HN 0.150 nan 8.240 nan 0.000 0.461 55 I N 3.272 123.766 120.570 -0.127 0.000 2.371 55 I HA 0.223 4.394 4.170 0.000 0.000 0.290 55 I C 1.114 177.173 176.117 -0.097 0.000 1.028 55 I CA -1.039 60.167 61.300 -0.156 0.000 1.345 55 I CB 1.155 39.072 38.000 -0.139 0.000 1.407 55 I HN 0.702 nan 8.210 nan 0.000 0.501 56 V N 7.879 127.724 119.914 -0.114 0.000 2.678 56 V HA -0.038 4.082 4.120 0.000 0.000 0.304 56 V C 1.663 177.724 176.094 -0.055 0.000 1.086 56 V CA 1.062 63.312 62.300 -0.083 0.000 1.246 56 V CB 0.811 32.568 31.823 -0.110 0.000 0.861 56 V HN 1.049 nan 8.190 nan 0.000 0.491 57 G N 5.206 113.989 108.800 -0.028 0.000 2.476 57 G HA2 -0.283 3.677 3.960 0.000 0.000 0.218 57 G HA3 -0.283 3.677 3.960 0.000 0.000 0.218 57 G C 0.890 175.784 174.900 -0.011 0.000 1.164 57 G CA 1.007 46.099 45.100 -0.013 0.000 0.768 57 G HN 1.049 nan 8.290 nan 0.000 0.560 58 D N -0.590 119.807 120.400 -0.006 0.000 2.339 58 D HA 0.234 4.874 4.640 0.000 0.000 0.217 58 D C 1.666 177.962 176.300 -0.008 0.000 1.050 58 D CA 0.503 54.504 54.000 0.002 0.000 0.856 58 D CB -0.685 40.127 40.800 0.020 0.000 0.922 58 D HN 0.557 nan 8.370 nan 0.000 0.518 59 G N 0.318 109.096 108.800 -0.038 0.000 2.225 59 G HA2 -0.337 3.623 3.960 0.000 0.000 0.267 59 G HA3 -0.337 3.623 3.960 0.000 0.000 0.267 59 G C 0.030 174.885 174.900 -0.074 0.000 1.024 59 G CA 0.556 45.617 45.100 -0.065 0.000 0.784 59 G HN 0.501 nan 8.290 nan 0.000 0.507 60 K N -1.807 118.555 120.400 -0.063 0.000 2.221 60 K HA 0.609 4.930 4.320 0.000 0.000 0.243 60 K C 0.631 177.177 176.600 -0.089 0.000 0.968 60 K CA -1.089 55.189 56.287 -0.014 0.000 0.846 60 K CB 1.188 33.731 32.500 0.071 0.000 1.141 60 K HN -0.001 nan 8.250 nan 0.000 0.434 61 Y N 0.457 120.788 120.300 0.052 0.000 2.153 61 Y HA 0.081 4.631 4.550 0.000 0.000 0.289 61 Y C 1.113 177.064 175.900 0.085 0.000 1.119 61 Y CA 1.203 59.330 58.100 0.045 0.000 1.116 61 Y CB 0.509 38.995 38.460 0.044 0.000 1.004 61 Y HN 0.780 nan 8.280 nan 0.000 0.501 62 G N -0.789 108.187 108.800 0.294 0.000 2.177 62 G HA2 0.488 4.449 3.960 0.000 0.000 0.202 62 G HA3 0.488 4.449 3.960 0.000 0.000 0.202 62 G C -1.803 173.322 174.900 0.375 0.000 1.581 62 G CA -0.417 44.871 45.100 0.313 0.000 0.983 62 G HN 0.434 nan 8.290 nan 0.000 0.689 63 A N 2.374 125.384 122.820 0.318 0.000 2.572 63 A HA 0.935 5.255 4.320 0.000 0.000 0.295 63 A C -0.354 177.108 177.584 -0.204 0.000 1.072 63 A CA -0.809 51.290 52.037 0.104 0.000 0.691 63 A CB 1.859 20.881 19.000 0.036 0.000 1.291 63 A HN 1.007 nan 8.150 nan 0.000 0.404 64 R N 1.361 121.432 120.500 -0.715 0.000 2.294 64 R HA 0.249 4.589 4.340 0.000 0.000 0.319 64 R C -1.015 175.017 176.300 -0.447 0.000 0.984 64 R CA -0.503 55.015 56.100 -0.969 0.000 0.861 64 R CB 0.806 30.133 30.300 -1.621 0.000 1.104 64 R HN 0.851 nan 8.270 nan 0.000 0.451 65 D N 3.490 123.715 120.400 -0.293 0.000 2.401 65 D HA -0.006 4.635 4.640 0.000 0.000 0.254 65 D C 0.808 177.013 176.300 -0.159 0.000 1.192 65 D CA 0.232 54.134 54.000 -0.164 0.000 0.885 65 D CB 1.453 42.194 40.800 -0.099 0.000 1.147 65 D HN 0.705 nan 8.370 nan 0.000 0.478 66 A N 4.601 127.348 122.820 -0.121 0.000 2.032 66 A HA -0.212 4.109 4.320 0.000 0.000 0.221 66 A C 1.538 179.081 177.584 -0.068 0.000 1.165 66 A CA 1.448 53.429 52.037 -0.093 0.000 0.645 66 A CB 0.045 19.009 19.000 -0.061 0.000 0.807 66 A HN 0.643 nan 8.150 nan 0.000 0.453 67 D N -1.361 119.004 120.400 -0.058 0.000 2.468 67 D HA -0.053 4.588 4.640 0.000 0.000 0.243 67 D C 2.281 178.558 176.300 -0.039 0.000 0.994 67 D CA 1.982 55.958 54.000 -0.040 0.000 0.932 67 D CB -0.879 39.903 40.800 -0.030 0.000 1.078 67 D HN 0.562 nan 8.370 nan 0.000 0.473 68 T N -0.883 113.645 114.554 -0.043 0.000 2.995 68 T HA -0.051 4.299 4.350 0.000 0.000 0.269 68 T C 0.963 175.644 174.700 -0.033 0.000 1.091 68 T CA 0.557 62.638 62.100 -0.032 0.000 1.128 68 T CB 0.093 68.942 68.868 -0.031 0.000 0.891 68 T HN -0.111 nan 8.240 nan 0.000 0.492 69 K N 0.257 120.612 120.400 -0.076 0.000 3.341 69 K HA -0.120 4.200 4.320 0.000 0.000 0.305 69 K C -0.098 176.447 176.600 -0.092 0.000 1.270 69 K CA 0.457 56.678 56.287 -0.110 0.000 0.897 69 K CB -2.608 29.871 32.500 -0.034 0.000 1.264 69 K HN 0.594 nan 8.250 nan 0.000 0.468 70 I N 0.607 121.147 120.570 -0.049 0.000 2.395 70 I HA 0.124 4.294 4.170 0.000 0.000 0.289 70 I C 0.694 176.844 176.117 0.056 0.000 1.023 70 I CA -0.540 60.817 61.300 0.095 0.000 1.350 70 I CB 0.395 38.425 38.000 0.050 0.000 1.409 70 I HN -0.041 nan 8.210 nan 0.000 0.507 71 W N 6.149 127.606 121.300 0.262 0.000 2.315 71 W HA 0.230 4.891 4.660 0.000 0.000 0.316 71 W C 0.398 177.039 176.519 0.203 0.000 1.211 71 W CA -0.129 57.318 57.345 0.170 0.000 1.201 71 W CB 0.645 30.140 29.460 0.057 0.000 1.184 71 W HN 0.521 nan 8.180 nan 0.000 0.544 72 N N 1.238 120.149 118.700 0.351 0.000 2.813 72 N HA 0.790 5.530 4.740 0.000 0.000 0.320 72 N C 0.546 176.186 175.510 0.217 0.000 1.315 72 N CA -0.023 53.168 53.050 0.235 0.000 0.871 72 N CB -0.091 38.477 38.487 0.135 0.000 1.241 72 N HN 0.693 nan 8.380 nan 0.000 0.602 73 G N -0.687 108.192 108.800 0.132 0.000 2.641 73 G HA2 -0.316 3.645 3.960 0.000 0.000 0.254 73 G HA3 -0.316 3.645 3.960 0.000 0.000 0.254 73 G C 0.647 175.578 174.900 0.052 0.000 1.315 73 G CA 0.560 45.708 45.100 0.080 0.000 0.907 73 G HN 0.676 nan 8.290 nan 0.000 0.572 74 M N -0.626 118.974 119.600 -0.000 0.000 2.159 74 M HA -0.103 4.378 4.480 0.000 0.000 0.263 74 M C 2.791 179.066 176.300 -0.042 0.000 1.063 74 M CA 1.963 57.241 55.300 -0.037 0.000 1.110 74 M CB -0.525 32.033 32.600 -0.070 0.000 1.374 74 M HN 0.379 nan 8.290 nan 0.000 0.411 75 V N 0.247 120.154 119.914 -0.012 0.000 2.332 75 V HA -0.214 3.906 4.120 0.000 0.000 0.248 75 V C 2.565 178.564 176.094 -0.158 0.000 1.055 75 V CA 2.219 64.440 62.300 -0.131 0.000 1.038 75 V CB -1.639 30.116 31.823 -0.115 0.000 0.651 75 V HN 0.633 nan 8.190 nan 0.000 0.450 76 G N -0.594 108.234 108.800 0.048 0.000 2.418 76 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 76 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 76 G C 1.436 176.383 174.900 0.077 0.000 1.158 76 G CA 0.701 45.879 45.100 0.129 0.000 0.771 76 G HN 0.571 nan 8.290 nan 0.000 0.545 77 E N 0.093 120.324 120.200 0.052 0.000 2.153 77 E HA -0.060 4.290 4.350 0.000 0.000 0.194 77 E C 2.520 179.093 176.600 -0.046 0.000 0.988 77 E CA 0.505 56.923 56.400 0.031 0.000 0.811 77 E CB -0.144 29.555 29.700 -0.001 0.000 0.746 77 E HN 0.420 nan 8.360 nan 0.000 0.466 78 L N 0.329 121.473 121.223 -0.130 0.000 2.068 78 L HA -0.118 4.223 4.340 0.000 0.000 0.204 78 L C 2.513 179.234 176.870 -0.249 0.000 1.076 78 L CA 0.520 55.248 54.840 -0.188 0.000 0.753 78 L CB -0.314 41.600 42.059 -0.243 0.000 0.910 78 L HN 0.003 nan 8.230 nan 0.000 0.439 79 V N -0.953 118.728 119.914 -0.388 0.000 2.407 79 V HA -0.290 3.830 4.120 0.000 0.000 0.248 79 V C 1.643 177.420 176.094 -0.529 0.000 1.055 79 V CA 1.703 63.665 62.300 -0.565 0.000 1.049 79 V CB -0.608 30.685 31.823 -0.882 0.000 0.662 79 V HN 0.375 nan 8.190 nan 0.000 0.455 80 Y N 0.253 120.529 120.300 -0.040 0.000 2.493 80 Y HA 0.479 5.029 4.550 0.000 0.000 0.275 80 Y C 1.782 177.665 175.900 -0.028 0.000 1.183 80 Y CA -0.130 57.960 58.100 -0.017 0.000 1.258 80 Y CB -0.337 38.128 38.460 0.007 0.000 1.108 80 Y HN 0.291 nan 8.280 nan 0.000 0.521 81 G N 0.244 109.056 108.800 0.020 0.000 2.179 81 G HA2 -0.321 3.639 3.960 0.000 0.000 0.257 81 G HA3 -0.321 3.639 3.960 0.000 0.000 0.257 81 G C 1.329 176.235 174.900 0.010 0.000 1.010 81 G CA 0.525 45.625 45.100 0.001 0.000 0.736 81 G HN 0.250 nan 8.290 nan 0.000 0.513 82 K N -0.378 120.037 120.400 0.025 0.000 2.243 82 K HA 0.472 4.792 4.320 0.000 0.000 0.201 82 K C 1.265 177.858 176.600 -0.012 0.000 1.051 82 K CA 1.294 57.592 56.287 0.017 0.000 0.970 82 K CB 0.197 32.721 32.500 0.038 0.000 0.755 82 K HN 1.090 nan 8.250 nan 0.000 0.465 83 A N 0.824 123.623 122.820 -0.035 0.000 2.454 83 A HA 0.438 4.758 4.320 0.000 0.000 0.302 83 A C -0.374 177.160 177.584 -0.084 0.000 1.079 83 A CA -0.659 51.345 52.037 -0.055 0.000 0.731 83 A CB 1.237 20.200 19.000 -0.061 0.000 1.299 83 A HN -0.061 nan 8.150 nan 0.000 0.413 84 D N 0.059 120.401 120.400 -0.098 0.000 2.346 84 D HA 0.203 4.844 4.640 0.000 0.000 0.206 84 D C 0.070 176.276 176.300 -0.158 0.000 1.001 84 D CA 1.160 55.081 54.000 -0.132 0.000 0.871 84 D CB 0.721 41.429 40.800 -0.155 0.000 0.943 84 D HN 0.483 nan 8.370 nan 0.000 0.518 85 I N -0.407 120.077 120.570 -0.143 0.000 2.828 85 I HA 0.403 4.574 4.170 0.000 0.000 0.295 85 I C -2.089 173.962 176.117 -0.110 0.000 1.459 85 I CA -0.781 60.434 61.300 -0.141 0.000 1.015 85 I CB 2.037 39.939 38.000 -0.164 0.000 1.345 85 I HN -0.204 nan 8.210 nan 0.000 0.449 86 A N 7.764 130.523 122.820 -0.101 0.000 2.304 86 A HA 0.798 5.118 4.320 0.000 0.000 0.314 86 A C -1.053 176.510 177.584 -0.034 0.000 1.187 86 A CA -0.394 51.598 52.037 -0.075 0.000 0.810 86 A CB 0.658 19.610 19.000 -0.081 0.000 1.183 86 A HN 0.555 nan 8.150 nan 0.000 0.487 87 I N 2.673 123.214 120.570 -0.048 0.000 2.502 87 I HA 0.590 4.760 4.170 0.000 0.000 0.276 87 I C 0.233 176.325 176.117 -0.042 0.000 1.057 87 I CA 0.125 61.396 61.300 -0.048 0.000 1.163 87 I CB 1.110 39.045 38.000 -0.107 0.000 1.288 87 I HN 0.798 nan 8.210 nan 0.000 0.479 88 A N 7.386 130.222 122.820 0.026 0.000 2.536 88 A HA 0.706 5.026 4.320 0.000 0.000 0.293 88 A C -2.795 174.747 177.584 -0.071 0.000 1.119 88 A CA -0.923 51.089 52.037 -0.041 0.000 0.654 88 A CB 1.261 20.194 19.000 -0.112 0.000 1.291 88 A HN 0.313 nan 8.150 nan 0.000 0.439 89 P HA 0.261 nan 4.420 nan 0.000 0.235 89 P C -0.816 175.951 177.300 -0.889 0.000 1.765 89 P CA 0.213 62.499 63.100 -1.357 0.000 1.034 89 P CB -0.414 30.087 31.700 -1.999 0.000 1.984 90 L N 2.317 123.382 121.223 -0.263 0.000 2.255 90 L HA 0.313 4.653 4.340 0.000 0.000 0.289 90 L C 0.103 177.063 176.870 0.150 0.000 1.046 90 L CA 0.099 54.988 54.840 0.081 0.000 0.816 90 L CB 0.717 42.919 42.059 0.238 0.000 1.197 90 L HN -0.034 nan 8.230 nan 0.000 0.427 91 T N 6.312 120.937 114.554 0.118 0.000 2.870 91 T HA 0.308 4.658 4.350 0.000 0.000 0.300 91 T C 0.563 175.131 174.700 -0.221 0.000 0.989 91 T CA 0.034 62.157 62.100 0.038 0.000 1.139 91 T CB 0.069 68.931 68.868 -0.010 0.000 0.920 91 T HN 0.402 nan 8.240 nan 0.000 0.537 92 I N 4.509 124.776 120.570 -0.505 0.000 2.436 92 I HA 0.202 4.372 4.170 0.000 0.000 0.289 92 I C 1.116 176.947 176.117 -0.478 0.000 1.083 92 I CA -0.107 60.597 61.300 -0.992 0.000 1.372 92 I CB 0.071 37.561 38.000 -0.850 0.000 1.408 92 I HN 0.717 nan 8.210 nan 0.000 0.516 93 T N 2.761 117.121 114.554 -0.324 0.000 2.901 93 T HA 0.329 4.679 4.350 0.000 0.000 0.293 93 T C 0.492 175.182 174.700 -0.017 0.000 1.084 93 T CA -0.886 61.152 62.100 -0.103 0.000 1.008 93 T CB 1.975 70.841 68.868 -0.003 0.000 1.170 93 T HN 0.343 nan 8.240 nan 0.000 0.509 94 L N 2.497 123.722 121.223 0.003 0.000 1.994 94 L HA -0.019 4.321 4.340 0.000 0.000 0.208 94 L C 2.723 179.645 176.870 0.088 0.000 1.071 94 L CA 2.576 57.436 54.840 0.033 0.000 0.745 94 L CB -1.034 41.034 42.059 0.016 0.000 0.892 94 L HN 0.793 nan 8.230 nan 0.000 0.431 95 V N -2.371 117.617 119.914 0.124 0.000 2.469 95 V HA -0.239 3.881 4.120 0.000 0.000 0.251 95 V C 2.540 178.784 176.094 0.251 0.000 1.064 95 V CA 1.961 64.392 62.300 0.219 0.000 1.066 95 V CB -1.066 30.923 31.823 0.276 0.000 0.667 95 V HN 0.481 nan 8.190 nan 0.000 0.461 96 R N 0.291 120.910 120.500 0.199 0.000 2.080 96 R HA -0.019 4.321 4.340 0.000 0.000 0.222 96 R C 2.399 178.770 176.300 0.118 0.000 1.107 96 R CA 1.217 57.367 56.100 0.082 0.000 0.980 96 R CB -0.379 30.085 30.300 0.273 0.000 0.879 96 R HN 0.578 nan 8.270 nan 0.000 0.439 97 E N 1.630 121.987 120.200 0.261 0.000 2.160 97 E HA -0.213 4.137 4.350 0.000 0.000 0.195 97 E C 1.266 177.908 176.600 0.069 0.000 0.991 97 E CA 1.516 58.063 56.400 0.245 0.000 0.810 97 E CB 0.052 29.856 29.700 0.174 0.000 0.742 97 E HN 0.323 nan 8.360 nan 0.000 0.466 98 E N -0.944 119.282 120.200 0.042 0.000 2.274 98 E HA -0.093 4.257 4.350 0.000 0.000 0.194 98 E C 1.766 178.337 176.600 -0.049 0.000 0.996 98 E CA 1.177 57.585 56.400 0.013 0.000 0.840 98 E CB 0.265 29.997 29.700 0.054 0.000 0.772 98 E HN 0.390 nan 8.360 nan 0.000 0.491 99 V N -1.550 118.277 119.914 -0.145 0.000 3.645 99 V HA 0.283 4.403 4.120 0.000 0.000 0.275 99 V C 0.634 176.531 176.094 -0.329 0.000 1.356 99 V CA -0.292 61.852 62.300 -0.259 0.000 1.051 99 V CB -0.308 31.246 31.823 -0.448 0.000 0.828 99 V HN 0.121 nan 8.190 nan 0.000 0.441 100 I N -2.900 117.469 120.570 -0.333 0.000 3.095 100 I HA 0.724 4.894 4.170 0.000 0.000 0.310 100 I C -1.562 174.346 176.117 -0.349 0.000 1.196 100 I CA -0.821 60.245 61.300 -0.390 0.000 0.985 100 I CB 2.201 39.868 38.000 -0.554 0.000 1.250 100 I HN -0.199 nan 8.210 nan 0.000 0.446 101 D N 2.275 122.478 120.400 -0.329 0.000 2.225 101 D HA 0.554 5.194 4.640 0.000 0.000 0.249 101 D C -1.308 174.800 176.300 -0.319 0.000 1.052 101 D CA 0.405 54.279 54.000 -0.210 0.000 0.909 101 D CB 1.663 42.389 40.800 -0.123 0.000 1.186 101 D HN 0.300 nan 8.370 nan 0.000 0.431 102 F N 0.408 120.340 119.950 -0.030 0.000 2.540 102 F HA 0.225 4.753 4.527 0.000 0.000 0.317 102 F C 0.885 176.692 175.800 0.013 0.000 1.104 102 F CA -0.829 57.167 58.000 -0.005 0.000 0.913 102 F CB 1.541 40.535 39.000 -0.011 0.000 1.170 102 F HN 0.141 nan 8.300 nan 0.000 0.450 103 S N 1.808 117.665 115.700 0.262 0.000 2.634 103 S HA 0.482 4.952 4.470 0.000 0.000 0.261 103 S C -0.101 174.596 174.600 0.162 0.000 1.271 103 S CA -0.870 57.435 58.200 0.175 0.000 0.985 103 S CB 0.794 64.101 63.200 0.178 0.000 0.968 103 S HN 0.454 nan 8.310 nan 0.000 0.568 104 K N 1.970 122.435 120.400 0.107 0.000 2.336 104 K HA 0.289 4.610 4.320 0.000 0.000 0.262 104 K C -2.278 174.366 176.600 0.073 0.000 0.992 104 K CA -1.481 54.843 56.287 0.062 0.000 0.927 104 K CB -0.090 32.436 32.500 0.043 0.000 0.956 104 K HN 0.508 nan 8.250 nan 0.000 0.495 105 P HA -0.045 nan 4.420 nan 0.000 0.268 105 P C -0.224 177.079 177.300 0.005 0.000 1.205 105 P CA 0.195 63.243 63.100 -0.088 0.000 0.771 105 P CB 0.279 31.864 31.700 -0.193 0.000 0.858 106 F N 0.757 120.754 119.950 0.077 0.000 2.721 106 F HA 0.532 5.059 4.527 0.001 0.000 0.301 106 F C 0.478 176.342 175.800 0.107 0.000 1.096 106 F CA -0.526 57.542 58.000 0.112 0.000 1.308 106 F CB 0.240 39.349 39.000 0.180 0.000 1.086 106 F HN 0.127 nan 8.300 nan 0.000 0.587 107 M N 1.493 120.908 119.600 -0.308 0.000 2.365 107 M HA 0.432 4.912 4.480 0.000 0.000 0.288 107 M C -1.403 174.623 176.300 -0.456 0.000 1.152 107 M CA -0.505 54.636 55.300 -0.266 0.000 0.948 107 M CB 1.980 34.472 32.600 -0.180 0.000 1.729 107 M HN 0.113 nan 8.290 nan 0.000 0.487 108 S N 5.090 120.579 115.700 -0.352 0.000 2.651 108 S HA 0.960 5.430 4.470 0.000 0.000 0.291 108 S C -0.754 173.601 174.600 -0.408 0.000 1.141 108 S CA -0.707 57.271 58.200 -0.371 0.000 1.027 108 S CB 1.942 65.000 63.200 -0.237 0.000 1.043 108 S HN 0.851 nan 8.310 nan 0.000 0.530 109 L N -2.363 118.616 121.223 -0.405 0.000 3.041 109 L HA 1.002 5.342 4.340 0.000 0.000 0.278 109 L C -0.485 176.210 176.870 -0.293 0.000 1.051 109 L CA -0.537 54.096 54.840 -0.344 0.000 0.957 109 L CB 0.745 42.541 42.059 -0.440 0.000 1.538 109 L HN 1.104 nan 8.230 nan 0.000 0.393 110 G N -0.096 108.558 108.800 -0.244 0.000 2.698 110 G HA2 0.612 4.573 3.960 0.000 0.000 0.293 110 G HA3 0.612 4.573 3.960 0.000 0.000 0.293 110 G C -1.262 173.483 174.900 -0.259 0.000 1.437 110 G CA -0.790 44.152 45.100 -0.264 0.000 0.852 110 G HN 0.665 nan 8.290 nan 0.000 0.499 111 I N 1.574 121.920 120.570 -0.373 0.000 2.692 111 I HA 0.319 4.489 4.170 0.000 0.000 0.284 111 I C 0.952 176.934 176.117 -0.226 0.000 1.159 111 I CA 0.488 61.580 61.300 -0.347 0.000 1.423 111 I CB 1.099 38.737 38.000 -0.602 0.000 1.380 111 I HN 0.625 nan 8.210 nan 0.000 0.580 112 S N 6.083 121.705 115.700 -0.131 0.000 2.685 112 S HA 0.706 5.176 4.470 0.000 0.000 0.282 112 S C -0.795 173.782 174.600 -0.040 0.000 1.159 112 S CA -0.984 57.176 58.200 -0.067 0.000 0.833 112 S CB 1.682 64.863 63.200 -0.032 0.000 1.151 112 S HN 0.392 nan 8.310 nan 0.000 0.485 113 I N 1.514 122.074 120.570 -0.016 0.000 2.354 113 I HA 0.421 4.591 4.170 0.000 0.000 0.292 113 I C -0.320 175.811 176.117 0.023 0.000 0.989 113 I CA -0.501 60.791 61.300 -0.013 0.000 1.188 113 I CB 1.711 39.695 38.000 -0.028 0.000 1.342 113 I HN 0.653 nan 8.210 nan 0.000 0.457 114 M N 8.583 128.215 119.600 0.053 0.000 2.205 114 M HA 0.640 5.121 4.480 0.000 0.000 0.344 114 M C -1.155 175.196 176.300 0.085 0.000 1.085 114 M CA -0.499 54.862 55.300 0.102 0.000 1.001 114 M CB 1.334 34.051 32.600 0.194 0.000 1.626 114 M HN 0.638 nan 8.290 nan 0.000 0.442 115 I N 0.885 121.496 120.570 0.068 0.000 3.002 115 I HA 0.612 4.782 4.170 0.000 0.000 0.310 115 I C -1.114 175.043 176.117 0.066 0.000 1.087 115 I CA -1.150 60.184 61.300 0.056 0.000 1.017 115 I CB 1.975 39.993 38.000 0.031 0.000 1.226 115 I HN 0.698 nan 8.210 nan 0.000 0.443 116 K N 2.703 123.142 120.400 0.065 0.000 2.218 116 K HA 0.290 4.610 4.320 0.000 0.000 0.276 116 K C -0.404 176.223 176.600 0.044 0.000 1.022 116 K CA -0.471 55.852 56.287 0.059 0.000 0.946 116 K CB 0.818 33.356 32.500 0.063 0.000 1.000 116 K HN 0.573 nan 8.250 nan 0.000 0.468 117 K N 1.815 122.238 120.400 0.038 0.000 2.530 117 K HA -0.070 4.250 4.320 0.000 0.000 0.280 117 K C 0.784 177.400 176.600 0.026 0.000 1.004 117 K CA 1.265 57.570 56.287 0.030 0.000 1.071 117 K CB 0.217 32.733 32.500 0.026 0.000 0.876 117 K HN 0.977 nan 8.250 nan 0.000 0.487 118 G N 2.121 110.934 108.800 0.022 0.000 2.213 118 G HA2 -0.252 3.709 3.960 0.000 0.000 0.236 118 G HA3 -0.252 3.709 3.960 0.000 0.000 0.236 118 G C 0.241 175.152 174.900 0.018 0.000 0.991 118 G CA 0.017 45.128 45.100 0.019 0.000 0.629 118 G HN 0.585 nan 8.290 nan 0.000 0.517 119 T N 4.180 118.747 114.554 0.021 0.000 2.867 119 T HA 0.419 4.769 4.350 0.000 0.000 0.297 119 T C -1.357 173.349 174.700 0.010 0.000 0.989 119 T CA 0.447 62.558 62.100 0.019 0.000 1.159 119 T CB 1.453 70.335 68.868 0.023 0.000 0.928 119 T HN 0.252 nan 8.240 nan 0.000 0.538 120 P HA 0.236 nan 4.420 nan 0.000 0.232 120 P C -0.840 176.455 177.300 -0.007 0.000 1.738 120 P CA -0.034 63.067 63.100 0.001 0.000 0.948 120 P CB -0.241 31.460 31.700 0.002 0.000 1.943 121 I N 1.070 121.634 120.570 -0.010 0.000 2.499 121 I HA 0.234 4.404 4.170 0.000 0.000 0.288 121 I C 0.934 177.040 176.117 -0.018 0.000 1.048 121 I CA -0.624 60.662 61.300 -0.023 0.000 1.062 121 I CB 2.331 40.308 38.000 -0.038 0.000 1.238 121 I HN 0.035 nan 8.210 nan 0.000 0.426 122 E N 2.739 122.927 120.200 -0.019 0.000 2.514 122 E HA 0.129 4.480 4.350 0.000 0.000 0.215 122 E C 0.027 176.621 176.600 -0.010 0.000 0.946 122 E CA 0.082 56.476 56.400 -0.011 0.000 1.038 122 E CB 1.107 30.803 29.700 -0.007 0.000 1.069 122 E HN 0.708 nan 8.360 nan 0.000 0.503 123 S N -1.307 114.382 115.700 -0.019 0.000 2.643 123 S HA 0.591 5.062 4.470 0.000 0.000 0.270 123 S C 0.641 175.229 174.600 -0.019 0.000 1.166 123 S CA -0.353 57.843 58.200 -0.006 0.000 0.815 123 S CB 1.247 64.450 63.200 0.005 0.000 1.139 123 S HN -0.031 nan 8.310 nan 0.000 0.472 124 A N 0.486 123.327 122.820 0.035 0.000 1.933 124 A HA -0.013 4.308 4.320 0.000 0.000 0.218 124 A C 1.923 179.514 177.584 0.010 0.000 1.175 124 A CA 1.805 53.878 52.037 0.060 0.000 0.628 124 A CB -1.111 18.076 19.000 0.312 0.000 0.814 124 A HN 0.936 nan 8.150 nan 0.000 0.444 125 E N -0.171 120.035 120.200 0.011 0.000 2.077 125 E HA -0.236 4.114 4.350 0.000 0.000 0.193 125 E C 1.268 177.847 176.600 -0.035 0.000 0.989 125 E CA 1.313 57.703 56.400 -0.016 0.000 0.800 125 E CB -0.112 29.575 29.700 -0.022 0.000 0.746 125 E HN 0.530 nan 8.360 nan 0.000 0.452 126 D N 0.600 120.975 120.400 -0.042 0.000 2.104 126 D HA -0.187 4.453 4.640 0.000 0.000 0.194 126 D C 2.132 178.384 176.300 -0.081 0.000 0.994 126 D CA 0.888 54.857 54.000 -0.050 0.000 0.830 126 D CB -0.341 40.431 40.800 -0.046 0.000 0.959 126 D HN 0.238 nan 8.370 nan 0.000 0.452 127 L N 0.956 122.086 121.223 -0.154 0.000 2.012 127 L HA -0.214 4.127 4.340 0.000 0.000 0.210 127 L C 2.595 179.361 176.870 -0.174 0.000 1.073 127 L CA 1.630 56.296 54.840 -0.290 0.000 0.748 127 L CB -0.635 40.998 42.059 -0.709 0.000 0.891 127 L HN 0.105 nan 8.230 nan 0.000 0.431 128 S N -0.600 115.033 115.700 -0.112 0.000 2.419 128 S HA -0.187 4.284 4.470 0.000 0.000 0.233 128 S C 1.686 176.295 174.600 0.015 0.000 1.016 128 S CA 0.911 59.128 58.200 0.028 0.000 0.974 128 S CB -0.283 62.954 63.200 0.061 0.000 0.786 128 S HN 0.392 nan 8.310 nan 0.000 0.492 129 K N 1.043 121.435 120.400 -0.014 0.000 2.437 129 K HA 0.167 4.487 4.320 0.000 0.000 0.198 129 K C 0.207 176.794 176.600 -0.022 0.000 1.024 129 K CA -0.061 56.218 56.287 -0.014 0.000 1.148 129 K CB 0.214 32.705 32.500 -0.015 0.000 0.860 129 K HN 0.722 nan 8.250 nan 0.000 0.515 130 Q N -1.984 117.796 119.800 -0.032 0.000 2.615 130 Q HA 0.287 4.627 4.340 0.000 0.000 0.298 130 Q C 0.257 176.209 176.000 -0.081 0.000 1.023 130 Q CA -0.879 54.900 55.803 -0.040 0.000 0.768 130 Q CB 1.169 29.890 28.738 -0.029 0.000 1.500 130 Q HN -0.030 nan 8.270 nan 0.000 0.441 131 T N -4.495 110.012 114.554 -0.079 0.000 2.993 131 T HA 0.142 4.492 4.350 0.000 0.000 0.260 131 T C 1.091 175.751 174.700 -0.067 0.000 0.939 131 T CA 0.488 62.511 62.100 -0.128 0.000 0.886 131 T CB 0.037 68.850 68.868 -0.091 0.000 1.209 131 T HN 0.527 nan 8.240 nan 0.000 0.518 132 E N 2.094 122.278 120.200 -0.028 0.000 2.118 132 E HA 0.029 4.379 4.350 0.000 0.000 0.195 132 E C 0.245 176.856 176.600 0.019 0.000 0.992 132 E CA 0.878 57.277 56.400 -0.000 0.000 0.804 132 E CB -0.457 29.246 29.700 0.004 0.000 0.741 132 E HN 0.719 nan 8.360 nan 0.000 0.458 133 I N 1.368 121.951 120.570 0.021 0.000 2.312 133 I HA 0.331 4.501 4.170 0.000 0.000 0.290 133 I C 0.102 176.273 176.117 0.090 0.000 1.008 133 I CA -0.778 60.559 61.300 0.061 0.000 1.226 133 I CB 1.298 39.330 38.000 0.054 0.000 1.371 133 I HN 0.070 nan 8.210 nan 0.000 0.468 134 A N 7.090 129.985 122.820 0.125 0.000 2.332 134 A HA 0.671 4.991 4.320 0.000 0.000 0.258 134 A C -0.876 176.770 177.584 0.104 0.000 1.087 134 A CA 0.035 52.159 52.037 0.144 0.000 0.802 134 A CB 0.420 19.580 19.000 0.267 0.000 1.042 134 A HN 0.724 nan 8.150 nan 0.000 0.489 135 Y N -2.271 118.053 120.300 0.040 0.000 2.558 135 Y HA 0.707 5.258 4.550 0.000 0.000 0.333 135 Y C -0.068 175.776 175.900 -0.092 0.000 1.125 135 Y CA -0.479 57.466 58.100 -0.258 0.000 1.039 135 Y CB 0.619 38.960 38.460 -0.199 0.000 1.331 135 Y HN 1.110 nan 8.280 nan 0.000 0.456 136 G N 0.262 109.083 108.800 0.036 0.000 2.815 136 G HA2 0.694 4.654 3.960 0.000 0.000 0.305 136 G HA3 0.694 4.654 3.960 0.000 0.000 0.305 136 G C -1.175 173.842 174.900 0.194 0.000 1.277 136 G CA -0.402 44.710 45.100 0.019 0.000 0.795 136 G HN 1.257 nan 8.290 nan 0.000 0.528 137 T N -2.764 111.999 114.554 0.349 0.000 2.738 137 T HA 0.666 5.017 4.350 0.000 0.000 0.292 137 T C -0.926 174.132 174.700 0.596 0.000 1.122 137 T CA -0.602 61.719 62.100 0.369 0.000 1.016 137 T CB 1.472 70.582 68.868 0.405 0.000 1.359 137 T HN 0.958 nan 8.240 nan 0.000 0.515 138 L N 1.226 122.708 121.223 0.432 0.000 2.418 138 L HA 0.510 4.850 4.340 0.000 0.000 0.265 138 L C -0.309 176.753 176.870 0.319 0.000 1.143 138 L CA 0.025 55.115 54.840 0.417 0.000 0.809 138 L CB 0.316 42.571 42.059 0.325 0.000 1.124 138 L HN 0.648 nan 8.230 nan 0.000 0.456 139 D N 1.639 122.198 120.400 0.264 0.000 2.312 139 D HA 0.227 4.867 4.640 0.000 0.000 0.248 139 D C 0.338 176.728 176.300 0.149 0.000 1.086 139 D CA 0.399 54.491 54.000 0.153 0.000 0.948 139 D CB 1.394 42.267 40.800 0.122 0.000 1.162 139 D HN 0.698 nan 8.370 nan 0.000 0.446 140 S N -0.643 115.115 115.700 0.097 0.000 3.533 140 S HA -0.118 4.353 4.470 0.000 0.000 0.347 140 S C 0.441 175.142 174.600 0.167 0.000 1.101 140 S CA 0.748 59.019 58.200 0.119 0.000 1.009 140 S CB -1.315 61.965 63.200 0.134 0.000 0.916 140 S HN 0.744 nan 8.310 nan 0.000 0.496 141 G N 0.532 109.406 108.800 0.124 0.000 2.816 141 G HA2 0.646 4.606 3.960 0.000 0.000 0.288 141 G HA3 0.646 4.606 3.960 0.000 0.000 0.288 141 G C 0.617 175.540 174.900 0.038 0.000 1.334 141 G CA 0.025 45.168 45.100 0.072 0.000 0.978 141 G HN 0.643 nan 8.290 nan 0.000 0.493 142 S N -1.262 114.429 115.700 -0.015 0.000 2.428 142 S HA -0.093 4.378 4.470 0.000 0.000 0.230 142 S C 2.017 176.618 174.600 0.000 0.000 1.014 142 S CA 1.988 60.182 58.200 -0.009 0.000 0.957 142 S CB -0.437 62.736 63.200 -0.045 0.000 0.784 142 S HN 0.449 nan 8.310 nan 0.000 0.499 143 T N 2.228 116.781 114.554 -0.002 0.000 2.777 143 T HA -0.026 4.325 4.350 0.000 0.000 0.266 143 T C 1.751 176.596 174.700 0.241 0.000 1.040 143 T CA 1.557 63.690 62.100 0.056 0.000 1.141 143 T CB -0.280 68.616 68.868 0.047 0.000 0.868 143 T HN 0.531 nan 8.240 nan 0.000 0.444 144 K N 0.760 121.288 120.400 0.213 0.000 2.057 144 K HA -0.159 4.162 4.320 0.000 0.000 0.207 144 K C 2.350 178.950 176.600 0.000 0.000 1.049 144 K CA 1.489 57.917 56.287 0.235 0.000 0.931 144 K CB -0.048 32.543 32.500 0.151 0.000 0.714 144 K HN 0.178 nan 8.250 nan 0.000 0.440 145 E N 0.206 120.384 120.200 -0.037 0.000 2.110 145 E HA -0.198 4.152 4.350 0.000 0.000 0.193 145 E C 1.647 178.140 176.600 -0.179 0.000 0.988 145 E CA 1.176 57.492 56.400 -0.139 0.000 0.804 145 E CB -0.370 29.294 29.700 -0.059 0.000 0.745 145 E HN 0.368 nan 8.360 nan 0.000 0.458 146 F N -0.204 119.598 119.950 -0.247 0.000 2.095 146 F HA -0.188 4.340 4.527 0.001 0.000 0.298 146 F C 1.622 177.159 175.800 -0.438 0.000 1.104 146 F CA 1.690 59.469 58.000 -0.368 0.000 1.232 146 F CB -0.411 38.287 39.000 -0.502 0.000 0.987 146 F HN 0.061 nan 8.300 nan 0.000 0.475 147 F N 0.521 120.367 119.950 -0.174 0.000 2.206 147 F HA -0.035 4.493 4.527 0.000 0.000 0.298 147 F C 2.695 178.050 175.800 -0.740 0.000 1.090 147 F CA 1.603 59.464 58.000 -0.232 0.000 1.323 147 F CB -0.853 38.281 39.000 0.223 0.000 1.028 147 F HN -0.101 nan 8.300 nan 0.000 0.492 148 R N 0.380 120.194 120.500 -1.143 0.000 2.096 148 R HA -0.110 4.230 4.340 0.000 0.000 0.235 148 R C 1.779 177.634 176.300 -0.741 0.000 1.127 148 R CA 1.207 56.276 56.100 -1.718 0.000 0.968 148 R CB 0.028 29.578 30.300 -1.251 0.000 0.861 148 R HN 0.037 nan 8.270 nan 0.000 0.440 149 R N 0.140 120.336 120.500 -0.507 0.000 2.312 149 R HA 0.148 4.489 4.340 0.000 0.000 0.205 149 R C 0.555 176.675 176.300 -0.300 0.000 0.904 149 R CA 0.072 55.979 56.100 -0.323 0.000 1.052 149 R CB 0.040 30.187 30.300 -0.256 0.000 1.014 149 R HN 0.022 nan 8.270 nan 0.000 0.503 150 S N 1.812 117.277 115.700 -0.391 0.000 2.549 150 S HA 0.057 4.527 4.470 0.000 0.000 0.279 150 S C 1.051 175.587 174.600 -0.107 0.000 1.321 150 S CA -0.256 57.751 58.200 -0.321 0.000 1.054 150 S CB 0.698 63.639 63.200 -0.432 0.000 0.899 150 S HN 0.379 nan 8.310 nan 0.000 0.497 151 K N 3.924 124.281 120.400 -0.072 0.000 2.373 151 K HA 0.271 4.591 4.320 0.000 0.000 0.202 151 K C -0.139 176.455 176.600 -0.009 0.000 1.025 151 K CA -0.392 55.882 56.287 -0.021 0.000 1.115 151 K CB 0.119 32.603 32.500 -0.026 0.000 0.858 151 K HN 0.394 nan 8.250 nan 0.000 0.525 152 I N 2.618 123.186 120.570 -0.004 0.000 2.452 152 I HA 0.040 4.210 4.170 0.000 0.000 0.287 152 I C 1.734 177.800 176.117 -0.085 0.000 1.079 152 I CA -0.050 61.217 61.300 -0.055 0.000 1.387 152 I CB 0.327 38.286 38.000 -0.067 0.000 1.404 152 I HN 0.251 nan 8.210 nan 0.000 0.522 153 A N 7.186 129.951 122.820 -0.092 0.000 1.882 153 A HA -0.215 4.105 4.320 0.000 0.000 0.220 153 A C 2.230 179.777 177.584 -0.061 0.000 1.253 153 A CA 2.615 54.617 52.037 -0.059 0.000 0.664 153 A CB -0.934 18.027 19.000 -0.065 0.000 0.838 153 A HN 0.591 nan 8.150 nan 0.000 0.460 154 V N -1.130 118.663 119.914 -0.201 0.000 2.332 154 V HA -0.255 3.866 4.120 0.000 0.000 0.248 154 V C 2.377 178.515 176.094 0.073 0.000 1.055 154 V CA 2.254 64.461 62.300 -0.155 0.000 1.038 154 V CB -1.051 30.573 31.823 -0.330 0.000 0.651 154 V HN 0.556 nan 8.190 nan 0.000 0.450 155 F N 0.308 120.390 119.950 0.219 0.000 2.259 155 F HA -0.057 4.470 4.527 0.001 0.000 0.298 155 F C 2.323 178.351 175.800 0.380 0.000 1.088 155 F CA 0.967 59.191 58.000 0.372 0.000 1.358 155 F CB -0.993 38.112 39.000 0.175 0.000 1.040 155 F HN 0.251 nan 8.300 nan 0.000 0.505 156 D N 0.909 121.526 120.400 0.362 0.000 2.097 156 D HA -0.204 4.437 4.640 0.000 0.000 0.195 156 D C 2.186 178.690 176.300 0.339 0.000 0.989 156 D CA 1.245 55.436 54.000 0.318 0.000 0.827 156 D CB -0.101 40.804 40.800 0.176 0.000 0.966 156 D HN 0.266 nan 8.370 nan 0.000 0.456 157 K N -0.410 120.146 120.400 0.260 0.000 2.057 157 K HA -0.126 4.194 4.320 0.000 0.000 0.207 157 K C 2.479 179.268 176.600 0.315 0.000 1.049 157 K CA 1.089 57.512 56.287 0.228 0.000 0.931 157 K CB -0.048 32.546 32.500 0.156 0.000 0.714 157 K HN 0.148 nan 8.250 nan 0.000 0.440 158 M N -0.392 119.456 119.600 0.414 0.000 2.086 158 M HA -0.207 4.274 4.480 0.000 0.000 0.261 158 M C 2.115 178.694 176.300 0.464 0.000 1.067 158 M CA 1.694 57.300 55.300 0.510 0.000 1.116 158 M CB -0.523 32.374 32.600 0.495 0.000 1.348 158 M HN 0.424 nan 8.290 nan 0.000 0.407 159 W N 1.257 122.737 121.300 0.300 0.000 2.338 159 W HA -0.210 4.451 4.660 0.000 0.000 0.304 159 W C 1.724 178.341 176.519 0.163 0.000 1.212 159 W CA 1.863 59.350 57.345 0.238 0.000 1.264 159 W CB -0.379 29.255 29.460 0.289 0.000 1.142 159 W HN 0.185 nan 8.180 nan 0.000 0.512 160 T N 0.387 115.008 114.554 0.112 0.000 2.759 160 T HA -0.329 4.022 4.350 0.000 0.000 0.269 160 T C 1.300 175.928 174.700 -0.119 0.000 1.042 160 T CA 2.108 64.175 62.100 -0.055 0.000 1.140 160 T CB -0.899 68.020 68.868 0.084 0.000 0.864 160 T HN 0.423 nan 8.240 nan 0.000 0.455 161 Y N 1.515 121.751 120.300 -0.106 0.000 2.153 161 Y HA 0.018 4.568 4.550 0.000 0.000 0.289 161 Y C 2.281 178.010 175.900 -0.285 0.000 1.127 161 Y CA 1.071 59.071 58.100 -0.168 0.000 1.131 161 Y CB -0.528 37.848 38.460 -0.139 0.000 0.995 161 Y HN 0.077 nan 8.280 nan 0.000 0.505 162 M N 1.031 120.146 119.600 -0.808 0.000 2.108 162 M HA -0.224 4.256 4.480 0.000 0.000 0.261 162 M C 2.357 178.261 176.300 -0.660 0.000 1.066 162 M CA 2.371 57.112 55.300 -0.931 0.000 1.107 162 M CB -0.528 31.807 32.600 -0.442 0.000 1.356 162 M HN 0.380 nan 8.290 nan 0.000 0.406 163 R N -0.386 119.713 120.500 -0.669 0.000 2.159 163 R HA -0.054 4.286 4.340 0.000 0.000 0.237 163 R C 0.983 177.089 176.300 -0.323 0.000 1.131 163 R CA 1.714 57.469 56.100 -0.575 0.000 0.982 163 R CB -0.464 29.223 30.300 -1.022 0.000 0.868 163 R HN 0.166 nan 8.270 nan 0.000 0.453 164 S N -0.110 115.373 115.700 -0.363 0.000 2.650 164 S HA 0.381 4.851 4.470 0.000 0.000 0.240 164 S C 0.065 174.503 174.600 -0.270 0.000 1.007 164 S CA -0.206 57.847 58.200 -0.245 0.000 0.984 164 S CB 1.227 64.317 63.200 -0.182 0.000 0.910 164 S HN 0.510 nan 8.310 nan 0.000 0.509 165 A N 2.011 124.566 122.820 -0.441 0.000 2.425 165 A HA 0.505 4.825 4.320 0.000 0.000 0.249 165 A C 0.142 177.585 177.584 -0.235 0.000 1.084 165 A CA 0.025 51.798 52.037 -0.440 0.000 0.781 165 A CB 0.352 18.842 19.000 -0.849 0.000 1.019 165 A HN 0.399 nan 8.150 nan 0.000 0.490 166 E N 2.048 122.165 120.200 -0.137 0.000 2.256 166 E HA 0.417 4.767 4.350 0.000 0.000 0.268 166 E C -2.267 174.302 176.600 -0.052 0.000 0.877 166 E CA -1.533 54.817 56.400 -0.083 0.000 0.757 166 E CB 1.587 31.253 29.700 -0.057 0.000 1.183 166 E HN 0.756 nan 8.360 nan 0.000 0.418 167 P HA 0.032 nan 4.420 nan 0.000 0.274 167 P C -0.045 177.204 177.300 -0.085 0.000 1.260 167 P CA -0.481 62.585 63.100 -0.056 0.000 0.793 167 P CB 0.688 32.360 31.700 -0.047 0.000 1.048 168 S N -0.655 115.006 115.700 -0.065 0.000 2.558 168 S HA 0.019 4.489 4.470 0.000 0.000 0.291 168 S C 1.108 175.628 174.600 -0.133 0.000 1.306 168 S CA -0.222 57.938 58.200 -0.067 0.000 1.056 168 S CB -0.193 63.036 63.200 0.048 0.000 0.836 168 S HN 0.350 nan 8.310 nan 0.000 0.504 169 V N 2.992 122.718 119.914 -0.312 0.000 3.621 169 V HA 0.456 4.576 4.120 0.000 0.000 0.285 169 V C 0.069 176.030 176.094 -0.221 0.000 1.346 169 V CA -0.230 61.920 62.300 -0.250 0.000 1.104 169 V CB -1.063 30.541 31.823 -0.366 0.000 0.913 169 V HN 0.609 nan 8.190 nan 0.000 0.432 170 F N 1.797 121.812 119.950 0.109 0.000 2.375 170 F HA 0.713 5.240 4.527 0.000 0.000 0.333 170 F C 0.306 176.184 175.800 0.130 0.000 1.104 170 F CA -0.738 57.360 58.000 0.162 0.000 1.149 170 F CB 1.612 40.687 39.000 0.126 0.000 1.190 170 F HN 0.050 nan 8.300 nan 0.000 0.533 171 V N 0.663 120.801 119.914 0.374 0.000 3.001 171 V HA 0.589 4.710 4.120 0.000 0.000 0.314 171 V C 0.483 176.708 176.094 0.218 0.000 1.099 171 V CA -1.055 61.374 62.300 0.215 0.000 0.989 171 V CB 2.019 33.913 31.823 0.118 0.000 1.040 171 V HN 0.838 nan 8.190 nan 0.000 0.434 172 R N 0.759 121.345 120.500 0.143 0.000 2.161 172 R HA 0.191 4.532 4.340 0.000 0.000 0.213 172 R C 0.699 177.088 176.300 0.149 0.000 1.055 172 R CA 1.331 57.512 56.100 0.134 0.000 0.996 172 R CB 0.136 30.488 30.300 0.087 0.000 0.901 172 R HN 1.041 nan 8.270 nan 0.000 0.456 173 T N -4.870 109.766 114.554 0.138 0.000 2.883 173 T HA 0.228 4.578 4.350 0.000 0.000 0.301 173 T C 0.632 175.428 174.700 0.160 0.000 1.158 173 T CA -0.775 61.416 62.100 0.152 0.000 1.007 173 T CB 1.878 70.804 68.868 0.097 0.000 1.186 173 T HN -0.116 nan 8.240 nan 0.000 0.499 174 T N 1.319 116.003 114.554 0.216 0.000 2.746 174 T HA -0.032 4.318 4.350 0.000 0.000 0.267 174 T C 2.398 177.149 174.700 0.085 0.000 1.039 174 T CA 1.648 63.891 62.100 0.237 0.000 1.142 174 T CB -0.808 68.243 68.868 0.304 0.000 0.866 174 T HN 0.866 nan 8.240 nan 0.000 0.444 175 A N 1.306 124.176 122.820 0.083 0.000 1.940 175 A HA -0.180 4.140 4.320 0.000 0.000 0.219 175 A C 2.218 179.790 177.584 -0.019 0.000 1.176 175 A CA 1.903 53.967 52.037 0.044 0.000 0.631 175 A CB -0.581 18.450 19.000 0.052 0.000 0.814 175 A HN 0.603 nan 8.150 nan 0.000 0.446 176 E N -0.734 119.446 120.200 -0.034 0.000 2.072 176 E HA -0.105 4.246 4.350 0.000 0.000 0.191 176 E C 2.123 178.610 176.600 -0.188 0.000 0.985 176 E CA 0.884 57.237 56.400 -0.077 0.000 0.801 176 E CB -0.360 29.316 29.700 -0.040 0.000 0.750 176 E HN 0.541 nan 8.360 nan 0.000 0.452 177 G N 0.498 109.085 108.800 -0.355 0.000 2.418 177 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 177 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 177 G C 1.646 176.271 174.900 -0.459 0.000 1.158 177 G CA 0.913 45.535 45.100 -0.796 0.000 0.771 177 G HN 0.210 nan 8.290 nan 0.000 0.545 178 V N 1.595 121.350 119.914 -0.265 0.000 2.295 178 V HA -0.129 3.991 4.120 0.000 0.000 0.246 178 V C 3.336 179.418 176.094 -0.021 0.000 1.049 178 V CA 1.994 64.266 62.300 -0.047 0.000 1.024 178 V CB -0.908 30.933 31.823 0.029 0.000 0.648 178 V HN 0.471 nan 8.190 nan 0.000 0.447 179 A N 0.010 122.801 122.820 -0.048 0.000 1.908 179 A HA -0.282 4.038 4.320 0.000 0.000 0.218 179 A C 2.399 179.956 177.584 -0.045 0.000 1.181 179 A CA 2.203 54.219 52.037 -0.035 0.000 0.627 179 A CB -0.582 18.394 19.000 -0.041 0.000 0.818 179 A HN 0.499 nan 8.150 nan 0.000 0.445 180 R N -0.569 119.871 120.500 -0.099 0.000 2.092 180 R HA -0.071 4.269 4.340 0.000 0.000 0.231 180 R C 1.903 178.224 176.300 0.035 0.000 1.119 180 R CA 1.564 57.574 56.100 -0.151 0.000 0.970 180 R CB -0.352 29.672 30.300 -0.460 0.000 0.864 180 R HN 0.306 nan 8.270 nan 0.000 0.440 181 V N 0.870 120.886 119.914 0.170 0.000 2.295 181 V HA -0.227 3.893 4.120 0.000 0.000 0.246 181 V C 2.331 178.500 176.094 0.125 0.000 1.049 181 V CA 1.975 64.420 62.300 0.243 0.000 1.024 181 V CB -0.465 31.484 31.823 0.209 0.000 0.648 181 V HN 0.375 nan 8.190 nan 0.000 0.447 182 R N 0.076 120.620 120.500 0.074 0.000 2.115 182 R HA -0.099 4.242 4.340 0.000 0.000 0.230 182 R C 1.936 178.257 176.300 0.036 0.000 1.111 182 R CA 1.147 57.276 56.100 0.048 0.000 0.976 182 R CB -0.169 30.150 30.300 0.031 0.000 0.870 182 R HN 0.473 nan 8.270 nan 0.000 0.445 183 K N -0.558 119.857 120.400 0.024 0.000 2.358 183 K HA 0.165 4.486 4.320 0.000 0.000 0.197 183 K C 0.765 177.376 176.600 0.017 0.000 1.025 183 K CA 0.043 56.337 56.287 0.012 0.000 1.104 183 K CB 0.967 33.462 32.500 -0.009 0.000 0.855 183 K HN -0.091 nan 8.250 nan 0.000 0.531 184 S N 1.008 116.734 115.700 0.044 0.000 2.557 184 S HA 0.086 4.556 4.470 0.000 0.000 0.223 184 S C -0.235 174.405 174.600 0.066 0.000 0.969 184 S CA -0.199 58.037 58.200 0.060 0.000 0.927 184 S CB 0.013 63.282 63.200 0.115 0.000 0.806 184 S HN 0.241 nan 8.310 nan 0.000 0.489 185 K N 0.743 121.175 120.400 0.054 0.000 3.012 185 K HA -0.234 4.086 4.320 0.000 0.000 0.259 185 K C 0.832 177.464 176.600 0.054 0.000 0.989 185 K CA 0.327 56.642 56.287 0.046 0.000 0.728 185 K CB -2.265 30.255 32.500 0.034 0.000 1.260 185 K HN 0.586 nan 8.250 nan 0.000 0.480 186 G N -0.238 108.605 108.800 0.071 0.000 2.176 186 G HA2 -0.313 3.647 3.960 0.000 0.000 0.253 186 G HA3 -0.313 3.647 3.960 0.000 0.000 0.253 186 G C 0.594 175.542 174.900 0.080 0.000 0.979 186 G CA 0.462 45.604 45.100 0.069 0.000 0.641 186 G HN 0.218 nan 8.290 nan 0.000 0.530 187 K N -0.767 119.695 120.400 0.103 0.000 2.404 187 K HA 0.292 4.612 4.320 0.000 0.000 0.194 187 K C -0.078 176.639 176.600 0.195 0.000 1.023 187 K CA -0.104 56.252 56.287 0.115 0.000 1.094 187 K CB 0.273 32.829 32.500 0.092 0.000 0.841 187 K HN 0.582 nan 8.250 nan 0.000 0.523 188 Y N 0.081 120.420 120.300 0.064 0.000 2.421 188 Y HA 0.502 5.052 4.550 0.000 0.000 0.339 188 Y C -1.461 174.512 175.900 0.122 0.000 0.996 188 Y CA -1.392 56.763 58.100 0.091 0.000 1.046 188 Y CB 1.621 40.119 38.460 0.064 0.000 1.226 188 Y HN -0.036 nan 8.280 nan 0.000 0.445 189 A N 4.874 127.405 122.820 -0.482 0.000 2.374 189 A HA 0.662 4.982 4.320 0.000 0.000 0.317 189 A C -2.456 174.858 177.584 -0.450 0.000 1.094 189 A CA -0.583 51.289 52.037 -0.275 0.000 0.765 189 A CB 0.954 19.880 19.000 -0.123 0.000 1.268 189 A HN 0.695 nan 8.150 nan 0.000 0.438 190 Y N 1.651 121.803 120.300 -0.247 0.000 2.364 190 Y HA 0.605 5.155 4.550 0.000 0.000 0.340 190 Y C -0.984 174.920 175.900 0.008 0.000 0.975 190 Y CA -1.176 56.868 58.100 -0.093 0.000 1.089 190 Y CB 1.456 39.987 38.460 0.118 0.000 1.192 190 Y HN 0.565 nan 8.280 nan 0.000 0.454 191 L N 8.157 129.159 121.223 -0.369 0.000 2.257 191 L HA 0.541 4.882 4.340 0.000 0.000 0.290 191 L C -0.644 175.909 176.870 -0.528 0.000 1.044 191 L CA -0.408 54.266 54.840 -0.277 0.000 0.810 191 L CB 0.417 42.450 42.059 -0.043 0.000 1.193 191 L HN 0.658 nan 8.230 nan 0.000 0.425 192 L N 0.081 121.107 121.223 -0.328 0.000 2.491 192 L HA 0.620 4.961 4.340 0.000 0.000 0.254 192 L C -0.870 175.952 176.870 -0.081 0.000 1.048 192 L CA -1.103 53.596 54.840 -0.234 0.000 0.855 192 L CB 1.909 43.880 42.059 -0.147 0.000 1.466 192 L HN 0.340 nan 8.230 nan 0.000 0.409 193 E N 0.756 120.942 120.200 -0.024 0.000 2.384 193 E HA 0.063 4.413 4.350 0.000 0.000 0.266 193 E C 0.949 177.585 176.600 0.061 0.000 1.012 193 E CA 0.451 56.846 56.400 -0.010 0.000 0.901 193 E CB 1.266 30.990 29.700 0.040 0.000 0.967 193 E HN 0.764 nan 8.360 nan 0.000 0.435 194 S N 2.080 117.785 115.700 0.007 0.000 2.392 194 S HA -0.301 4.170 4.470 0.000 0.000 0.232 194 S C 1.940 176.632 174.600 0.154 0.000 1.041 194 S CA 2.010 60.240 58.200 0.051 0.000 1.026 194 S CB -0.969 62.221 63.200 -0.016 0.000 0.845 194 S HN 0.734 nan 8.310 nan 0.000 0.465 195 T N 0.755 115.414 114.554 0.175 0.000 2.652 195 T HA -0.099 4.251 4.350 0.000 0.000 0.267 195 T C 1.774 176.840 174.700 0.610 0.000 1.039 195 T CA 1.720 64.034 62.100 0.357 0.000 1.153 195 T CB -0.646 68.471 68.868 0.414 0.000 0.863 195 T HN 0.328 nan 8.240 nan 0.000 0.428 196 M N 1.856 121.749 119.600 0.488 0.000 2.132 196 M HA 0.076 4.556 4.480 0.000 0.000 0.263 196 M C 2.363 178.886 176.300 0.371 0.000 1.065 196 M CA 1.047 56.609 55.300 0.436 0.000 1.122 196 M CB -0.852 31.975 32.600 0.378 0.000 1.365 196 M HN 0.203 nan 8.290 nan 0.000 0.411 197 N N 0.591 119.468 118.700 0.295 0.000 2.069 197 N HA -0.183 4.557 4.740 0.000 0.000 0.191 197 N C 1.503 177.157 175.510 0.241 0.000 1.031 197 N CA 1.698 54.888 53.050 0.232 0.000 0.852 197 N CB -0.069 38.516 38.487 0.164 0.000 1.018 197 N HN 0.477 nan 8.380 nan 0.000 0.423 198 E N -1.183 119.203 120.200 0.308 0.000 2.110 198 E HA -0.218 4.132 4.350 0.000 0.000 0.193 198 E C 1.761 178.578 176.600 0.360 0.000 0.988 198 E CA 1.030 57.646 56.400 0.359 0.000 0.804 198 E CB -0.300 29.665 29.700 0.441 0.000 0.745 198 E HN 0.496 nan 8.360 nan 0.000 0.458 199 Y N 1.656 122.086 120.300 0.216 0.000 2.114 199 Y HA -0.226 4.324 4.550 -0.000 0.000 0.284 199 Y C 1.986 177.848 175.900 -0.063 0.000 1.143 199 Y CA 1.321 59.319 58.100 -0.170 0.000 1.135 199 Y CB -0.156 37.967 38.460 -0.561 0.000 0.980 199 Y HN -0.062 nan 8.280 nan 0.000 0.499 200 I N 1.064 121.549 120.570 -0.141 0.000 2.264 200 I HA -0.291 3.879 4.170 0.000 0.000 0.248 200 I C 2.413 178.451 176.117 -0.132 0.000 1.111 200 I CA 1.833 63.017 61.300 -0.193 0.000 1.382 200 I CB -1.451 36.579 38.000 0.050 0.000 1.060 200 I HN 0.447 nan 8.210 nan 0.000 0.418 201 E N 0.512 120.704 120.200 -0.013 0.000 2.265 201 E HA -0.218 4.133 4.350 0.000 0.000 0.196 201 E C 1.201 177.798 176.600 -0.005 0.000 0.996 201 E CA 0.811 57.225 56.400 0.023 0.000 0.832 201 E CB 0.257 30.011 29.700 0.090 0.000 0.756 201 E HN 0.421 nan 8.360 nan 0.000 0.491 202 Q N 0.343 120.103 119.800 -0.066 0.000 2.204 202 Q HA 0.142 4.482 4.340 0.000 0.000 0.209 202 Q C -0.429 175.477 176.000 -0.157 0.000 0.861 202 Q CA 0.127 55.897 55.803 -0.054 0.000 0.971 202 Q CB 0.699 29.454 28.738 0.028 0.000 1.095 202 Q HN 0.026 nan 8.270 nan 0.000 0.486 203 R N 0.603 120.973 120.500 -0.217 0.000 2.637 203 R HA 0.413 4.753 4.340 0.000 0.000 0.291 203 R C 0.075 176.314 176.300 -0.101 0.000 0.963 203 R CA -0.621 55.352 56.100 -0.212 0.000 0.901 203 R CB 1.534 31.625 30.300 -0.348 0.000 1.160 203 R HN -0.024 nan 8.270 nan 0.000 0.457 204 K N 2.793 123.155 120.400 -0.062 0.000 2.380 204 K HA 0.068 4.389 4.320 0.000 0.000 0.267 204 K C -1.296 175.289 176.600 -0.026 0.000 0.990 204 K CA -1.022 55.247 56.287 -0.030 0.000 0.946 204 K CB 0.483 32.974 32.500 -0.015 0.000 0.937 204 K HN 0.326 nan 8.250 nan 0.000 0.491 205 P HA 0.029 nan 4.420 nan 0.000 0.258 205 P C -0.674 176.624 177.300 -0.002 0.000 1.319 205 P CA 0.080 63.178 63.100 -0.003 0.000 0.785 205 P CB -0.462 31.240 31.700 0.004 0.000 1.252 206 c N 1.227 119.821 118.600 -0.010 0.000 4.167 206 c HA -0.119 4.452 4.570 0.000 0.000 0.302 206 c C 1.009 175.104 174.090 0.009 0.000 1.384 206 c CA 0.971 57.298 56.329 -0.003 0.000 2.041 206 c CB -3.095 39.416 42.510 0.002 0.000 1.303 206 c HN 0.530 nan 8.230 nan 0.000 0.718 207 D N -0.712 119.696 120.400 0.013 0.000 2.479 207 D HA 0.200 4.840 4.640 0.000 0.000 0.218 207 D C 0.518 176.838 176.300 0.033 0.000 1.177 207 D CA 0.700 54.714 54.000 0.022 0.000 0.830 207 D CB 0.064 40.877 40.800 0.022 0.000 1.014 207 D HN 0.698 nan 8.370 nan 0.000 0.503 208 T N -1.849 112.726 114.554 0.035 0.000 2.926 208 T HA 0.766 5.116 4.350 0.000 0.000 0.289 208 T C -0.071 174.660 174.700 0.051 0.000 1.054 208 T CA -0.943 61.188 62.100 0.051 0.000 1.015 208 T CB 2.323 71.229 68.868 0.064 0.000 1.167 208 T HN 0.250 nan 8.240 nan 0.000 0.526 209 M N -0.470 119.166 119.600 0.060 0.000 2.562 209 M HA 0.574 5.054 4.480 0.000 0.000 0.281 209 M C -1.525 174.813 176.300 0.063 0.000 1.195 209 M CA -1.078 54.257 55.300 0.059 0.000 0.888 209 M CB 2.175 34.802 32.600 0.046 0.000 1.731 209 M HN 0.691 nan 8.290 nan 0.000 0.493 210 K N 2.261 122.701 120.400 0.067 0.000 2.234 210 K HA 0.673 4.994 4.320 0.000 0.000 0.282 210 K C -1.100 175.523 176.600 0.039 0.000 1.039 210 K CA -0.640 55.683 56.287 0.059 0.000 0.928 210 K CB 1.214 33.757 32.500 0.072 0.000 1.039 210 K HN 0.704 nan 8.250 nan 0.000 0.470 211 V N 0.699 120.628 119.914 0.026 0.000 2.735 211 V HA 0.891 5.012 4.120 0.000 0.000 0.310 211 V C 0.057 176.157 176.094 0.008 0.000 1.061 211 V CA 0.072 62.381 62.300 0.015 0.000 0.913 211 V CB 0.765 32.594 31.823 0.009 0.000 1.005 211 V HN 1.088 nan 8.190 nan 0.000 0.428 212 G N 2.143 110.948 108.800 0.007 0.000 2.829 212 G HA2 0.347 4.307 3.960 0.000 0.000 0.628 212 G HA3 0.347 4.307 3.960 0.000 0.000 0.628 212 G C 0.193 175.096 174.900 0.005 0.000 1.412 212 G CA -0.079 45.026 45.100 0.007 0.000 0.864 212 G HN 2.151 nan 8.290 nan 0.000 0.544 213 G N -0.772 108.032 108.800 0.007 0.000 2.528 213 G HA2 0.532 4.492 3.960 0.000 0.000 0.289 213 G HA3 0.532 4.492 3.960 0.000 0.000 0.289 213 G C 0.269 175.161 174.900 -0.014 0.000 1.192 213 G CA -0.085 45.013 45.100 -0.003 0.000 0.921 213 G HN 0.926 nan 8.290 nan 0.000 0.512 214 N N -0.635 118.041 118.700 -0.041 0.000 2.454 214 N HA 0.035 4.775 4.740 0.000 0.000 0.254 214 N C 0.829 176.284 175.510 -0.093 0.000 1.228 214 N CA -0.700 52.297 53.050 -0.088 0.000 0.900 214 N CB 1.115 39.533 38.487 -0.116 0.000 1.089 214 N HN 0.166 nan 8.380 nan 0.000 0.449 215 L N 0.935 122.047 121.223 -0.185 0.000 2.313 215 L HA 0.025 4.365 4.340 0.000 0.000 0.214 215 L C 0.572 177.277 176.870 -0.274 0.000 1.119 215 L CA 1.261 55.970 54.840 -0.218 0.000 0.809 215 L CB -0.703 41.030 42.059 -0.543 0.000 0.933 215 L HN 0.700 nan 8.230 nan 0.000 0.449 216 D N -3.703 116.481 120.400 -0.360 0.000 2.759 216 D HA 0.401 5.041 4.640 0.000 0.000 0.321 216 D C -0.916 175.246 176.300 -0.231 0.000 1.267 216 D CA -0.709 53.122 54.000 -0.281 0.000 0.933 216 D CB 1.178 41.717 40.800 -0.436 0.000 1.431 216 D HN -0.245 nan 8.370 nan 0.000 0.504 217 S N -0.863 114.725 115.700 -0.186 0.000 2.677 217 S HA 0.657 5.127 4.470 0.000 0.000 0.283 217 S C -0.543 173.943 174.600 -0.189 0.000 1.159 217 S CA -0.940 57.153 58.200 -0.179 0.000 1.001 217 S CB 1.450 64.572 63.200 -0.129 0.000 1.032 217 S HN 0.697 nan 8.310 nan 0.000 0.487 218 K N 1.066 121.323 120.400 -0.238 0.000 2.315 218 K HA 0.870 5.191 4.320 0.000 0.000 0.264 218 K C -0.455 175.945 176.600 -0.333 0.000 0.928 218 K CA -1.195 54.939 56.287 -0.255 0.000 0.768 218 K CB 0.755 33.104 32.500 -0.251 0.000 1.477 218 K HN 0.663 nan 8.250 nan 0.000 0.363 219 G N -0.525 108.050 108.800 -0.375 0.000 2.649 219 G HA2 0.538 4.498 3.960 0.000 0.000 0.290 219 G HA3 0.538 4.498 3.960 0.000 0.000 0.290 219 G C -2.057 172.557 174.900 -0.477 0.000 1.426 219 G CA -0.681 44.119 45.100 -0.500 0.000 0.794 219 G HN 0.285 nan 8.290 nan 0.000 0.483 220 Y N -0.407 119.571 120.300 -0.537 0.000 2.352 220 Y HA 0.717 5.268 4.550 0.000 0.000 0.326 220 Y C 0.908 176.432 175.900 -0.626 0.000 1.166 220 Y CA -0.826 56.910 58.100 -0.606 0.000 1.182 220 Y CB 2.023 39.978 38.460 -0.842 0.000 1.216 220 Y HN 0.741 nan 8.280 nan 0.000 0.474 221 G N 1.776 110.592 108.800 0.027 0.000 2.574 221 G HA2 0.631 4.591 3.960 0.000 0.000 0.299 221 G HA3 0.631 4.591 3.960 0.000 0.000 0.299 221 G C -1.379 173.878 174.900 0.595 0.000 1.298 221 G CA -0.962 44.324 45.100 0.310 0.000 0.952 221 G HN 0.557 nan 8.290 nan 0.000 0.477 222 I N 1.351 122.236 120.570 0.523 0.000 2.416 222 I HA 0.423 4.594 4.170 0.000 0.000 0.288 222 I C 0.775 176.987 176.117 0.159 0.000 1.051 222 I CA -0.244 61.239 61.300 0.306 0.000 1.375 222 I CB 1.452 39.559 38.000 0.179 0.000 1.407 222 I HN 0.508 nan 8.210 nan 0.000 0.516 223 A N 5.073 127.888 122.820 -0.008 0.000 2.325 223 A HA 0.850 5.170 4.320 0.000 0.000 0.333 223 A C -0.116 177.330 177.584 -0.230 0.000 1.155 223 A CA -0.399 51.466 52.037 -0.288 0.000 0.814 223 A CB 1.166 19.829 19.000 -0.563 0.000 1.206 223 A HN 0.726 nan 8.150 nan 0.000 0.482 224 T N -0.392 114.003 114.554 -0.265 0.000 2.896 224 T HA 0.730 5.081 4.350 0.000 0.000 0.297 224 T C -3.181 171.378 174.700 -0.235 0.000 1.108 224 T CA -2.068 59.908 62.100 -0.205 0.000 1.004 224 T CB 1.466 70.246 68.868 -0.146 0.000 1.159 224 T HN 0.295 nan 8.240 nan 0.000 0.499 225 P HA 0.184 nan 4.420 nan 0.000 0.269 225 P C -0.326 176.869 177.300 -0.175 0.000 1.209 225 P CA -0.462 62.518 63.100 -0.200 0.000 0.776 225 P CB 0.387 31.992 31.700 -0.159 0.000 0.876 226 K N 2.004 122.296 120.400 -0.179 0.000 2.491 226 K HA 0.133 4.454 4.320 0.000 0.000 0.279 226 K C 1.230 177.771 176.600 -0.098 0.000 1.026 226 K CA 1.276 57.481 56.287 -0.137 0.000 1.070 226 K CB -0.748 31.674 32.500 -0.130 0.000 0.887 226 K HN 0.791 nan 8.250 nan 0.000 0.481 227 G N 2.107 110.860 108.800 -0.078 0.000 2.199 227 G HA2 -0.312 3.649 3.960 0.000 0.000 0.254 227 G HA3 -0.312 3.649 3.960 0.000 0.000 0.254 227 G C 0.156 175.022 174.900 -0.057 0.000 0.982 227 G CA 0.409 45.475 45.100 -0.057 0.000 0.632 227 G HN 0.717 nan 8.290 nan 0.000 0.529 228 S N 0.694 116.349 115.700 -0.074 0.000 2.558 228 S HA 0.357 4.828 4.470 0.000 0.000 0.293 228 S C 1.968 176.536 174.600 -0.054 0.000 1.292 228 S CA 1.066 59.222 58.200 -0.073 0.000 1.063 228 S CB 0.686 63.827 63.200 -0.098 0.000 0.831 228 S HN 1.643 nan 8.310 nan 0.000 0.499 229 S N 4.977 120.649 115.700 -0.046 0.000 2.507 229 S HA -0.004 4.466 4.470 0.000 0.000 0.235 229 S C 1.613 176.200 174.600 -0.021 0.000 0.988 229 S CA 0.474 58.658 58.200 -0.028 0.000 0.944 229 S CB -0.409 62.778 63.200 -0.022 0.000 0.762 229 S HN 0.744 nan 8.310 nan 0.000 0.526 230 L N 1.036 122.233 121.223 -0.044 0.000 2.240 230 L HA 0.124 4.464 4.340 0.000 0.000 0.211 230 L C 2.892 179.759 176.870 -0.005 0.000 1.106 230 L CA 0.728 55.547 54.840 -0.034 0.000 0.793 230 L CB -1.183 40.809 42.059 -0.113 0.000 0.927 230 L HN 0.514 nan 8.230 nan 0.000 0.446 231 G N 0.701 109.487 108.800 -0.022 0.000 2.529 231 G HA2 -0.429 3.531 3.960 0.000 0.000 0.219 231 G HA3 -0.429 3.531 3.960 0.000 0.000 0.219 231 G C 1.290 176.202 174.900 0.020 0.000 1.177 231 G CA 1.497 46.593 45.100 -0.007 0.000 0.773 231 G HN 0.390 nan 8.290 nan 0.000 0.573 232 N N 1.153 119.864 118.700 0.018 0.000 2.018 232 N HA -0.061 4.680 4.740 0.000 0.000 0.196 232 N C 2.447 177.981 175.510 0.039 0.000 1.043 232 N CA 2.359 55.425 53.050 0.026 0.000 0.856 232 N CB -0.584 37.916 38.487 0.021 0.000 1.042 232 N HN 0.289 nan 8.380 nan 0.000 0.423 233 A N -0.079 122.772 122.820 0.052 0.000 1.908 233 A HA -0.087 4.233 4.320 0.000 0.000 0.218 233 A C 2.490 180.120 177.584 0.076 0.000 1.181 233 A CA 1.743 53.821 52.037 0.069 0.000 0.627 233 A CB -0.978 18.081 19.000 0.098 0.000 0.818 233 A HN 0.221 nan 8.150 nan 0.000 0.445 234 V N 0.757 120.725 119.914 0.090 0.000 2.343 234 V HA -0.281 3.839 4.120 0.000 0.000 0.247 234 V C 2.452 178.586 176.094 0.066 0.000 1.051 234 V CA 2.398 64.753 62.300 0.092 0.000 1.036 234 V CB -1.091 30.786 31.823 0.091 0.000 0.654 234 V HN 0.773 nan 8.190 nan 0.000 0.451 235 N N 0.238 118.974 118.700 0.060 0.000 2.084 235 N HA -0.142 4.598 4.740 0.000 0.000 0.190 235 N C 1.673 177.206 175.510 0.038 0.000 1.030 235 N CA 1.621 54.706 53.050 0.058 0.000 0.849 235 N CB -0.297 38.221 38.487 0.052 0.000 1.012 235 N HN 0.444 nan 8.380 nan 0.000 0.423 236 L N -0.344 120.896 121.223 0.027 0.000 2.083 236 L HA -0.078 4.263 4.340 0.000 0.000 0.209 236 L C 2.430 179.287 176.870 -0.021 0.000 1.083 236 L CA 1.141 55.986 54.840 0.008 0.000 0.752 236 L CB -0.635 41.432 42.059 0.013 0.000 0.899 236 L HN 0.246 nan 8.230 nan 0.000 0.433 237 A N -0.190 122.618 122.820 -0.021 0.000 1.902 237 A HA -0.134 4.186 4.320 0.000 0.000 0.217 237 A C 2.348 179.872 177.584 -0.100 0.000 1.181 237 A CA 1.623 53.603 52.037 -0.095 0.000 0.623 237 A CB -0.779 18.204 19.000 -0.029 0.000 0.818 237 A HN 0.175 nan 8.150 nan 0.000 0.443 238 V N 0.277 120.183 119.914 -0.014 0.000 2.332 238 V HA -0.282 3.838 4.120 0.000 0.000 0.248 238 V C 2.574 178.679 176.094 0.018 0.000 1.055 238 V CA 2.026 64.345 62.300 0.031 0.000 1.038 238 V CB -0.788 31.102 31.823 0.111 0.000 0.651 238 V HN 0.571 nan 8.190 nan 0.000 0.450 239 L N -0.181 121.045 121.223 0.006 0.000 2.046 239 L HA -0.219 4.122 4.340 0.000 0.000 0.208 239 L C 2.597 179.449 176.870 -0.029 0.000 1.077 239 L CA 2.122 56.962 54.840 -0.000 0.000 0.747 239 L CB -0.644 41.416 42.059 0.001 0.000 0.896 239 L HN 0.357 nan 8.230 nan 0.000 0.432 240 K N 0.844 121.199 120.400 -0.075 0.000 2.026 240 K HA -0.180 4.140 4.320 0.000 0.000 0.208 240 K C 2.146 178.678 176.600 -0.113 0.000 1.048 240 K CA 1.336 57.556 56.287 -0.111 0.000 0.929 240 K CB -0.122 32.258 32.500 -0.201 0.000 0.713 240 K HN 0.206 nan 8.250 nan 0.000 0.439 241 L N 0.751 121.890 121.223 -0.140 0.000 2.083 241 L HA -0.174 4.166 4.340 0.000 0.000 0.209 241 L C 2.748 179.613 176.870 -0.008 0.000 1.083 241 L CA 1.336 56.126 54.840 -0.083 0.000 0.752 241 L CB -0.564 41.451 42.059 -0.073 0.000 0.899 241 L HN 0.348 nan 8.230 nan 0.000 0.433 242 S N -0.006 115.701 115.700 0.011 0.000 2.348 242 S HA -0.209 4.261 4.470 0.000 0.000 0.221 242 S C 1.833 176.444 174.600 0.020 0.000 1.033 242 S CA 1.485 59.707 58.200 0.037 0.000 1.010 242 S CB -0.094 63.131 63.200 0.043 0.000 0.891 242 S HN 0.442 nan 8.310 nan 0.000 0.442 243 E N 0.299 120.501 120.200 0.003 0.000 2.204 243 E HA -0.110 4.240 4.350 0.000 0.000 0.194 243 E C 2.140 178.742 176.600 0.004 0.000 0.989 243 E CA 0.939 57.340 56.400 0.002 0.000 0.824 243 E CB -0.071 29.626 29.700 -0.005 0.000 0.756 243 E HN 0.670 nan 8.360 nan 0.000 0.477 244 Q N -0.780 119.021 119.800 0.001 0.000 2.451 244 Q HA 0.059 4.399 4.340 0.000 0.000 0.206 244 Q C 1.043 177.056 176.000 0.021 0.000 0.947 244 Q CA 0.452 56.260 55.803 0.009 0.000 0.937 244 Q CB 0.743 29.485 28.738 0.007 0.000 1.025 244 Q HN 0.377 nan 8.270 nan 0.000 0.511 245 G N 1.047 109.863 108.800 0.026 0.000 2.148 245 G HA2 -0.272 3.688 3.960 0.000 0.000 0.254 245 G HA3 -0.272 3.688 3.960 0.000 0.000 0.254 245 G C 0.560 175.491 174.900 0.052 0.000 0.981 245 G CA 0.278 45.401 45.100 0.039 0.000 0.670 245 G HN 0.381 nan 8.290 nan 0.000 0.528 246 L N 0.114 121.364 121.223 0.046 0.000 2.056 246 L HA 0.149 4.489 4.340 0.000 0.000 0.207 246 L C 2.792 179.707 176.870 0.075 0.000 1.078 246 L CA 2.330 57.200 54.840 0.051 0.000 0.749 246 L CB -0.779 41.299 42.059 0.032 0.000 0.901 246 L HN 0.484 nan 8.230 nan 0.000 0.433 247 L N -0.264 121.017 121.223 0.097 0.000 2.046 247 L HA -0.251 4.089 4.340 0.000 0.000 0.208 247 L C 2.306 179.311 176.870 0.225 0.000 1.077 247 L CA 1.739 56.688 54.840 0.183 0.000 0.747 247 L CB -0.663 41.527 42.059 0.218 0.000 0.896 247 L HN 0.270 nan 8.230 nan 0.000 0.432 248 D N 0.262 120.750 120.400 0.148 0.000 2.117 248 D HA -0.229 4.411 4.640 0.000 0.000 0.197 248 D C 2.219 178.612 176.300 0.155 0.000 0.987 248 D CA 1.227 55.305 54.000 0.130 0.000 0.829 248 D CB 0.099 40.949 40.800 0.082 0.000 0.961 248 D HN 0.069 nan 8.370 nan 0.000 0.460 249 K N -0.258 120.221 120.400 0.132 0.000 2.097 249 K HA -0.096 4.225 4.320 0.000 0.000 0.206 249 K C 2.193 178.896 176.600 0.171 0.000 1.049 249 K CA 0.803 57.164 56.287 0.124 0.000 0.933 249 K CB -0.099 32.451 32.500 0.083 0.000 0.717 249 K HN 0.218 nan 8.250 nan 0.000 0.442 250 L N 0.683 122.035 121.223 0.214 0.000 2.093 250 L HA -0.143 4.197 4.340 0.000 0.000 0.208 250 L C 2.649 179.897 176.870 0.630 0.000 1.085 250 L CA 1.170 56.202 54.840 0.319 0.000 0.755 250 L CB -0.334 41.754 42.059 0.048 0.000 0.904 250 L HN 0.229 nan 8.230 nan 0.000 0.435 251 K N 0.181 120.926 120.400 0.575 0.000 2.057 251 K HA -0.162 4.158 4.320 0.000 0.000 0.206 251 K C 1.907 178.758 176.600 0.419 0.000 1.050 251 K CA 1.274 57.812 56.287 0.417 0.000 0.935 251 K CB 0.081 32.546 32.500 -0.059 0.000 0.715 251 K HN 0.273 nan 8.250 nan 0.000 0.439 252 N N 1.312 120.205 118.700 0.321 0.000 2.166 252 N HA -0.189 4.551 4.740 0.000 0.000 0.186 252 N C 1.611 177.267 175.510 0.244 0.000 1.019 252 N CA 1.074 54.322 53.050 0.329 0.000 0.856 252 N CB -0.135 38.500 38.487 0.247 0.000 0.993 252 N HN 0.300 nan 8.380 nan 0.000 0.426 253 K N -0.061 120.435 120.400 0.160 0.000 2.032 253 K HA -0.142 4.178 4.320 0.000 0.000 0.209 253 K C 1.387 177.856 176.600 -0.219 0.000 1.048 253 K CA 1.317 57.547 56.287 -0.096 0.000 0.927 253 K CB -0.136 32.218 32.500 -0.242 0.000 0.712 253 K HN 0.186 nan 8.250 nan 0.000 0.441 254 W N -1.162 120.299 121.300 0.268 0.000 3.077 254 W HA 0.105 4.767 4.660 0.003 0.000 0.266 254 W C 1.773 178.287 176.519 -0.008 0.000 1.300 254 W CA -0.696 56.726 57.345 0.128 0.000 1.586 254 W CB 0.161 29.677 29.460 0.093 0.000 1.103 254 W HN 0.183 nan 8.180 nan 0.000 0.652 255 W N -2.251 119.050 121.300 0.000 0.000 2.922 255 W HA 0.004 4.663 4.660 -0.000 0.000 0.260 255 W C 1.224 177.461 176.519 -0.469 0.000 1.088 255 W CA 0.774 57.917 57.345 -0.336 0.000 1.694 255 W CB -0.468 28.459 29.460 -0.889 0.000 1.064 255 W HN -0.109 nan 8.180 nan 0.000 0.611 256 Y N -0.199 120.310 120.300 0.347 0.000 2.607 256 Y HA 0.069 4.619 4.550 -0.000 0.000 0.276 256 Y C 1.817 177.780 175.900 0.106 0.000 1.117 256 Y CA -0.151 58.064 58.100 0.192 0.000 1.273 256 Y CB -1.051 37.511 38.460 0.170 0.000 1.282 256 Y HN -0.264 nan 8.280 nan 0.000 0.514 257 D N 1.240 121.766 120.400 0.210 0.000 2.157 257 D HA -0.186 4.455 4.640 0.000 0.000 0.191 257 D C 0.813 177.147 176.300 0.056 0.000 1.004 257 D CA 1.800 55.858 54.000 0.097 0.000 0.854 257 D CB -0.143 40.668 40.800 0.018 0.000 0.936 257 D HN 0.265 nan 8.370 nan 0.000 0.446 258 K N 0.119 120.540 120.400 0.035 0.000 2.861 258 K HA 0.321 4.642 4.320 0.000 0.000 0.210 258 K C 0.374 176.996 176.600 0.037 0.000 1.112 258 K CA -0.333 55.965 56.287 0.019 0.000 1.076 258 K CB 1.291 33.777 32.500 -0.022 0.000 0.853 258 K HN 0.003 nan 8.250 nan 0.000 0.463 259 G N 0.986 109.831 108.800 0.074 0.000 2.484 259 G HA2 -0.083 3.877 3.960 0.000 0.000 0.235 259 G HA3 -0.083 3.877 3.960 0.000 0.000 0.235 259 G C 0.148 175.066 174.900 0.031 0.000 1.282 259 G CA -0.185 44.953 45.100 0.063 0.000 0.857 259 G HN 0.369 nan 8.290 nan 0.000 0.571 260 E N 0.072 120.272 120.200 -0.001 0.000 2.501 260 E HA 0.097 4.447 4.350 0.000 0.000 0.200 260 E C 0.258 176.859 176.600 0.002 0.000 1.016 260 E CA -0.143 56.256 56.400 -0.003 0.000 0.921 260 E CB 0.550 30.238 29.700 -0.020 0.000 1.034 260 E HN 0.341 nan 8.360 nan 0.000 0.468 261 c N 1.312 119.921 118.600 0.014 0.000 2.660 261 c HA 0.512 5.082 4.570 0.000 0.000 0.265 261 c C 1.047 175.154 174.090 0.028 0.000 1.573 261 c CA -0.357 55.982 56.329 0.017 0.000 1.751 261 c CB -0.914 41.606 42.510 0.016 0.000 3.033 261 c HN 0.593 nan 8.230 nan 0.000 0.511 262 G N 0.000 108.817 108.800 0.029 0.000 5.446 262 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 262 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 262 G CA 0.000 45.117 45.100 0.029 0.000 0.502 262 G HN 0.000 nan 8.290 nan 0.000 0.925