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 1zax_1_A DATA FIRST_RESID 4 DATA SEQUENCE RQQKELIVKE MSEIFKKTSL ILFADFLGFT VADLTELRSR LREKYGDGAR DATA SEQUENCE FRVVKNTLLN LALKNAEYEG YEEFLKGPTA VLYVTEGDPV EAVKIIYNFY DATA SEQUENCE KDKKADLSRL KGGFLEGKKF TAEEVENIAK LPSKEELYAM LVGRVKAPIT DATA SEQUENCE GLVFALSGIL RNLVYVLNAI KEKK 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 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.299 176.300 -0.002 0.000 0.893 4 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 4 R CB 0.000 30.300 30.300 0.000 0.000 0.687 5 Q N -0.198 119.600 119.800 -0.003 0.000 2.196 5 Q HA -0.332 3.994 4.340 -0.023 0.000 0.191 5 Q C 0.571 176.566 176.000 -0.009 0.000 0.656 5 Q CA 2.309 58.109 55.803 -0.005 0.000 1.453 5 Q CB -1.469 27.266 28.738 -0.005 0.000 1.707 5 Q HN 0.664 nan 8.270 nan 0.000 0.731 6 Q N 0.187 119.982 119.800 -0.009 0.000 2.436 6 Q HA -0.013 4.313 4.340 -0.023 0.000 0.209 6 Q C 1.694 177.684 176.000 -0.016 0.000 0.965 6 Q CA 0.820 56.616 55.803 -0.012 0.000 0.910 6 Q CB 0.047 28.779 28.738 -0.010 0.000 0.980 6 Q HN 0.448 nan 8.270 nan 0.000 0.491 7 K N 1.200 121.592 120.400 -0.013 0.000 2.002 7 K HA -0.179 4.127 4.320 -0.023 0.000 0.209 7 K C 1.807 178.394 176.600 -0.022 0.000 1.048 7 K CA 1.261 57.539 56.287 -0.015 0.000 0.930 7 K CB -0.072 32.423 32.500 -0.008 0.000 0.714 7 K HN 0.237 nan 8.250 nan 0.000 0.438 8 E N 1.028 121.217 120.200 -0.018 0.000 2.130 8 E HA -0.205 4.131 4.350 -0.023 0.000 0.196 8 E C 2.083 178.664 176.600 -0.032 0.000 0.998 8 E CA 1.022 57.409 56.400 -0.022 0.000 0.806 8 E CB -0.175 29.515 29.700 -0.016 0.000 0.738 8 E HN 0.269 nan 8.360 nan 0.000 0.459 9 L N 0.673 121.877 121.223 -0.031 0.000 2.046 9 L HA -0.178 4.148 4.340 -0.023 0.000 0.208 9 L C 2.734 179.572 176.870 -0.054 0.000 1.077 9 L CA 1.108 55.925 54.840 -0.038 0.000 0.747 9 L CB -0.586 41.455 42.059 -0.030 0.000 0.896 9 L HN 0.287 nan 8.230 nan 0.000 0.432 10 I N -2.753 117.785 120.570 -0.054 0.000 2.353 10 I HA -0.136 4.021 4.170 -0.023 0.000 0.248 10 I C 2.310 178.366 176.117 -0.101 0.000 1.119 10 I CA 1.005 62.260 61.300 -0.075 0.000 1.417 10 I CB -0.191 37.774 38.000 -0.059 0.000 1.078 10 I HN -0.111 nan 8.210 nan 0.000 0.421 11 V N 1.910 121.779 119.914 -0.074 0.000 2.358 11 V HA -0.240 3.867 4.120 -0.023 0.000 0.246 11 V C 2.708 178.745 176.094 -0.095 0.000 1.047 11 V CA 2.347 64.602 62.300 -0.076 0.000 1.035 11 V CB -0.841 30.959 31.823 -0.038 0.000 0.658 11 V HN 0.453 nan 8.190 nan 0.000 0.452 12 K N 0.577 120.930 120.400 -0.079 0.000 2.103 12 K HA -0.155 4.152 4.320 -0.023 0.000 0.204 12 K C 1.962 178.494 176.600 -0.113 0.000 1.052 12 K CA 1.531 57.771 56.287 -0.077 0.000 0.945 12 K CB -0.260 32.207 32.500 -0.054 0.000 0.722 12 K HN 0.385 nan 8.250 nan 0.000 0.443 13 E N -0.240 119.884 120.200 -0.126 0.000 2.028 13 E HA -0.117 4.220 4.350 -0.023 0.000 0.191 13 E C 1.852 178.295 176.600 -0.263 0.000 0.988 13 E CA 1.567 57.874 56.400 -0.154 0.000 0.799 13 E CB -0.194 29.429 29.700 -0.127 0.000 0.755 13 E HN 0.245 nan 8.360 nan 0.000 0.447 14 M N -0.230 119.170 119.600 -0.333 0.000 2.117 14 M HA -0.124 4.342 4.480 -0.023 0.000 0.262 14 M C 2.145 178.007 176.300 -0.731 0.000 1.065 14 M CA 1.382 56.303 55.300 -0.632 0.000 1.114 14 M CB -0.260 32.026 32.600 -0.523 0.000 1.361 14 M HN -0.009 nan 8.290 nan 0.000 0.408 15 S N 0.058 115.544 115.700 -0.357 0.000 2.359 15 S HA -0.192 4.264 4.470 -0.023 0.000 0.224 15 S C 1.783 176.289 174.600 -0.158 0.000 1.035 15 S CA 1.732 59.822 58.200 -0.184 0.000 1.018 15 S CB -0.472 62.681 63.200 -0.078 0.000 0.876 15 S HN 0.569 nan 8.310 nan 0.000 0.448 16 E N 0.504 120.605 120.200 -0.165 0.000 2.204 16 E HA -0.037 4.299 4.350 -0.023 0.000 0.194 16 E C 1.896 178.406 176.600 -0.150 0.000 0.989 16 E CA 0.718 57.049 56.400 -0.115 0.000 0.824 16 E CB -0.207 29.436 29.700 -0.095 0.000 0.756 16 E HN 0.495 nan 8.360 nan 0.000 0.477 17 I N 0.214 120.604 120.570 -0.300 0.000 2.202 17 I HA -0.216 3.941 4.170 -0.023 0.000 0.242 17 I C 1.579 177.551 176.117 -0.242 0.000 1.091 17 I CA 0.771 61.855 61.300 -0.359 0.000 1.368 17 I CB -0.139 37.462 38.000 -0.666 0.000 1.058 17 I HN 0.064 nan 8.210 nan 0.000 0.410 18 F N 1.521 121.300 119.950 -0.285 0.000 2.494 18 F HA -0.110 4.406 4.527 -0.019 0.000 0.298 18 F C 2.155 177.921 175.800 -0.057 0.000 1.106 18 F CA 0.878 58.716 58.000 -0.270 0.000 1.452 18 F CB -0.998 37.768 39.000 -0.390 0.000 1.085 18 F HN 0.043 nan 8.300 nan 0.000 0.569 19 K N 0.379 120.860 120.400 0.133 0.000 2.365 19 K HA -0.056 4.250 4.320 -0.023 0.000 0.197 19 K C 1.403 178.060 176.600 0.095 0.000 1.042 19 K CA 0.803 57.166 56.287 0.128 0.000 0.987 19 K CB 0.036 32.574 32.500 0.062 0.000 0.779 19 K HN 0.304 nan 8.250 nan 0.000 0.484 20 K N 0.159 120.601 120.400 0.070 0.000 2.469 20 K HA 0.084 4.390 4.320 -0.023 0.000 0.204 20 K C -0.155 176.493 176.600 0.080 0.000 1.047 20 K CA -0.313 56.011 56.287 0.062 0.000 1.072 20 K CB 0.609 33.130 32.500 0.035 0.000 0.863 20 K HN -0.145 nan 8.250 nan 0.000 0.530 21 T N -0.475 114.142 114.554 0.105 0.000 2.913 21 T HA 0.103 4.439 4.350 -0.023 0.000 0.297 21 T C 1.030 175.809 174.700 0.133 0.000 1.029 21 T CA -0.276 61.896 62.100 0.120 0.000 1.104 21 T CB 1.579 70.524 68.868 0.128 0.000 0.964 21 T HN 0.210 nan 8.240 nan 0.000 0.532 22 S N 1.147 116.921 115.700 0.122 0.000 2.524 22 S HA 0.337 4.793 4.470 -0.023 0.000 0.215 22 S C -0.009 174.669 174.600 0.130 0.000 0.986 22 S CA -0.609 57.662 58.200 0.118 0.000 0.911 22 S CB -0.429 62.831 63.200 0.100 0.000 0.805 22 S HN 0.710 nan 8.310 nan 0.000 0.501 23 L N 0.461 121.762 121.223 0.129 0.000 2.565 23 L HA 0.650 4.977 4.340 -0.023 0.000 0.261 23 L C -2.111 174.818 176.870 0.098 0.000 0.932 23 L CA -0.588 54.328 54.840 0.127 0.000 0.878 23 L CB 1.854 43.954 42.059 0.068 0.000 1.333 23 L HN 0.214 nan 8.230 nan 0.000 0.409 24 I N 5.876 126.480 120.570 0.057 0.000 2.512 24 I HA 0.502 4.658 4.170 -0.023 0.000 0.287 24 I C -1.399 174.513 176.117 -0.341 0.000 1.069 24 I CA -0.539 60.655 61.300 -0.176 0.000 1.056 24 I CB 2.109 39.896 38.000 -0.356 0.000 1.229 24 I HN 0.573 nan 8.210 nan 0.000 0.429 25 L N 6.434 127.394 121.223 -0.440 0.000 2.410 25 L HA 0.603 4.929 4.340 -0.023 0.000 0.270 25 L C -1.526 174.997 176.870 -0.578 0.000 0.983 25 L CA -0.373 54.212 54.840 -0.425 0.000 0.822 25 L CB 1.784 43.818 42.059 -0.041 0.000 1.285 25 L HN 0.301 nan 8.230 nan 0.000 0.409 26 F N 4.183 124.024 119.950 -0.182 0.000 2.410 26 F HA 0.714 5.224 4.527 -0.029 0.000 0.349 26 F C 0.603 176.381 175.800 -0.036 0.000 1.117 26 F CA -0.328 57.611 58.000 -0.101 0.000 1.104 26 F CB 1.556 40.484 39.000 -0.120 0.000 1.122 26 F HN 0.490 nan 8.300 nan 0.000 0.483 27 A N 2.045 124.990 122.820 0.208 0.000 2.386 27 A HA 0.546 4.853 4.320 -0.023 0.000 0.311 27 A C -1.409 176.373 177.584 0.331 0.000 1.068 27 A CA -0.763 51.412 52.037 0.230 0.000 0.743 27 A CB 1.224 20.381 19.000 0.262 0.000 1.258 27 A HN 0.604 nan 8.150 nan 0.000 0.429 28 D N 1.236 121.861 120.400 0.376 0.000 2.380 28 D HA 0.331 4.957 4.640 -0.023 0.000 0.230 28 D C -0.451 176.206 176.300 0.595 0.000 1.154 28 D CA -0.121 54.121 54.000 0.403 0.000 0.859 28 D CB 0.154 41.148 40.800 0.324 0.000 1.045 28 D HN 0.260 nan 8.370 nan 0.000 0.495 29 F N 3.498 123.653 119.950 0.342 0.000 2.695 29 F HA 0.328 4.839 4.527 -0.026 0.000 0.303 29 F C 0.306 176.393 175.800 0.478 0.000 1.091 29 F CA -0.464 57.745 58.000 0.348 0.000 1.300 29 F CB 0.060 39.224 39.000 0.274 0.000 1.071 29 F HN 0.321 nan 8.300 nan 0.000 0.578 30 L N 0.419 121.877 121.223 0.391 0.000 2.578 30 L HA 0.170 4.496 4.340 -0.023 0.000 0.279 30 L C 1.520 178.469 176.870 0.131 0.000 1.227 30 L CA 1.160 56.136 54.840 0.228 0.000 0.900 30 L CB -0.317 41.846 42.059 0.173 0.000 1.144 30 L HN 0.477 nan 8.230 nan 0.000 0.496 31 G N 2.475 111.297 108.800 0.036 0.000 2.258 31 G HA2 -0.286 3.661 3.960 -0.023 0.000 0.233 31 G HA3 -0.286 3.661 3.960 -0.023 0.000 0.233 31 G C 0.157 174.916 174.900 -0.235 0.000 1.006 31 G CA -0.504 44.533 45.100 -0.106 0.000 0.620 31 G HN 0.391 nan 8.290 nan 0.000 0.511 32 F N 2.787 122.519 119.950 -0.363 0.000 2.459 32 F HA 0.488 5.000 4.527 -0.025 0.000 0.346 32 F C 1.690 177.329 175.800 -0.269 0.000 1.128 32 F CA 0.723 58.399 58.000 -0.540 0.000 1.268 32 F CB 0.968 39.067 39.000 -1.501 0.000 1.161 32 F HN 0.233 nan 8.300 nan 0.000 0.583 33 T N -0.958 113.601 114.554 0.008 0.000 2.824 33 T HA 0.264 4.601 4.350 -0.023 0.000 0.277 33 T C 1.064 175.861 174.700 0.161 0.000 0.975 33 T CA -0.891 61.248 62.100 0.066 0.000 0.966 33 T CB 1.111 69.999 68.868 0.033 0.000 1.054 33 T HN 0.302 nan 8.240 nan 0.000 0.533 34 V N 1.347 121.341 119.914 0.132 0.000 2.343 34 V HA -0.104 4.002 4.120 -0.023 0.000 0.247 34 V C 3.150 179.336 176.094 0.154 0.000 1.051 34 V CA 2.270 64.658 62.300 0.146 0.000 1.036 34 V CB -1.683 30.198 31.823 0.097 0.000 0.654 34 V HN 1.065 nan 8.190 nan 0.000 0.451 35 A N -0.181 122.714 122.820 0.125 0.000 1.933 35 A HA -0.253 4.054 4.320 -0.023 0.000 0.218 35 A C 2.002 179.701 177.584 0.191 0.000 1.175 35 A CA 1.978 54.090 52.037 0.125 0.000 0.628 35 A CB -0.587 18.467 19.000 0.090 0.000 0.814 35 A HN 0.551 nan 8.150 nan 0.000 0.444 36 D N -0.376 120.177 120.400 0.255 0.000 2.097 36 D HA -0.141 4.485 4.640 -0.023 0.000 0.195 36 D C 1.880 178.460 176.300 0.466 0.000 0.989 36 D CA 1.413 55.682 54.000 0.448 0.000 0.827 36 D CB -0.459 40.637 40.800 0.492 0.000 0.966 36 D HN 0.361 nan 8.370 nan 0.000 0.456 37 L N 1.037 122.534 121.223 0.456 0.000 1.989 37 L HA -0.163 4.164 4.340 -0.023 0.000 0.211 37 L C 2.251 179.191 176.870 0.117 0.000 1.071 37 L CA 1.878 56.932 54.840 0.358 0.000 0.749 37 L CB -1.089 41.191 42.059 0.368 0.000 0.890 37 L HN -0.047 nan 8.230 nan 0.000 0.431 38 T N -0.704 113.923 114.554 0.121 0.000 2.699 38 T HA -0.257 4.079 4.350 -0.023 0.000 0.268 38 T C 1.709 176.427 174.700 0.029 0.000 1.036 38 T CA 1.681 63.819 62.100 0.062 0.000 1.147 38 T CB -0.281 68.630 68.868 0.071 0.000 0.862 38 T HN 0.475 nan 8.240 nan 0.000 0.446 39 E N 0.953 121.195 120.200 0.070 0.000 2.051 39 E HA -0.111 4.225 4.350 -0.023 0.000 0.192 39 E C 2.021 178.562 176.600 -0.098 0.000 0.991 39 E CA 0.883 57.325 56.400 0.070 0.000 0.799 39 E CB -0.617 29.228 29.700 0.241 0.000 0.748 39 E HN 0.331 nan 8.360 nan 0.000 0.449 40 L N 0.896 121.890 121.223 -0.382 0.000 2.017 40 L HA -0.073 4.253 4.340 -0.023 0.000 0.208 40 L C 2.231 178.864 176.870 -0.395 0.000 1.073 40 L CA 1.884 56.267 54.840 -0.762 0.000 0.745 40 L CB -0.534 40.748 42.059 -1.295 0.000 0.894 40 L HN 0.058 nan 8.230 nan 0.000 0.432 41 R N -1.086 119.266 120.500 -0.247 0.000 2.120 41 R HA -0.147 4.179 4.340 -0.023 0.000 0.234 41 R C 2.531 178.778 176.300 -0.087 0.000 1.123 41 R CA 1.348 57.365 56.100 -0.138 0.000 0.975 41 R CB -0.536 29.723 30.300 -0.069 0.000 0.866 41 R HN 0.514 nan 8.270 nan 0.000 0.446 42 S N 0.552 116.213 115.700 -0.065 0.000 2.368 42 S HA -0.115 4.341 4.470 -0.023 0.000 0.224 42 S C 1.899 176.486 174.600 -0.021 0.000 1.029 42 S CA 0.995 59.180 58.200 -0.026 0.000 0.988 42 S CB 0.046 63.245 63.200 -0.001 0.000 0.838 42 S HN 0.263 nan 8.310 nan 0.000 0.462 43 R N 0.308 120.784 120.500 -0.041 0.000 2.081 43 R HA 0.016 4.343 4.340 -0.023 0.000 0.235 43 R C 2.397 178.697 176.300 0.000 0.000 1.131 43 R CA 1.570 57.661 56.100 -0.014 0.000 0.960 43 R CB -0.614 29.677 30.300 -0.016 0.000 0.856 43 R HN 0.407 nan 8.270 nan 0.000 0.436 44 L N 0.190 121.393 121.223 -0.033 0.000 2.017 44 L HA -0.187 4.139 4.340 -0.023 0.000 0.208 44 L C 2.812 179.748 176.870 0.110 0.000 1.073 44 L CA 1.443 56.304 54.840 0.036 0.000 0.745 44 L CB -0.382 41.630 42.059 -0.079 0.000 0.894 44 L HN 0.166 nan 8.230 nan 0.000 0.432 45 R N 0.340 120.864 120.500 0.040 0.000 2.092 45 R HA -0.212 4.115 4.340 -0.023 0.000 0.231 45 R C 2.165 178.490 176.300 0.041 0.000 1.119 45 R CA 1.461 57.590 56.100 0.049 0.000 0.970 45 R CB -0.137 30.172 30.300 0.015 0.000 0.864 45 R HN 0.337 nan 8.270 nan 0.000 0.440 46 E N -0.126 120.088 120.200 0.024 0.000 2.219 46 E HA -0.203 4.134 4.350 -0.023 0.000 0.198 46 E C 1.124 177.712 176.600 -0.019 0.000 0.998 46 E CA 1.194 57.597 56.400 0.005 0.000 0.818 46 E CB 0.291 29.995 29.700 0.006 0.000 0.741 46 E HN 0.159 nan 8.360 nan 0.000 0.477 47 K N -1.209 119.179 120.400 -0.021 0.000 2.350 47 K HA 0.032 4.339 4.320 -0.023 0.000 0.196 47 K C 1.095 177.520 176.600 -0.292 0.000 1.084 47 K CA 0.540 56.731 56.287 -0.159 0.000 0.967 47 K CB 0.309 32.684 32.500 -0.209 0.000 0.950 47 K HN 0.213 nan 8.250 nan 0.000 0.512 48 Y N 0.136 120.422 120.300 -0.025 0.000 2.442 48 Y HA 0.171 4.706 4.550 -0.026 0.000 0.250 48 Y C 1.476 177.366 175.900 -0.018 0.000 1.113 48 Y CA 0.323 58.410 58.100 -0.021 0.000 1.273 48 Y CB 0.610 39.051 38.460 -0.032 0.000 1.138 48 Y HN 0.214 nan 8.280 nan 0.000 0.522 49 G N 0.966 109.828 108.800 0.104 0.000 2.583 49 G HA2 -0.371 3.575 3.960 -0.023 0.000 0.292 49 G HA3 -0.371 3.575 3.960 -0.023 0.000 0.292 49 G C 0.525 175.466 174.900 0.067 0.000 1.203 49 G CA 0.665 45.802 45.100 0.062 0.000 0.987 49 G HN 0.276 nan 8.290 nan 0.000 0.554 50 D N 1.693 122.125 120.400 0.054 0.000 2.349 50 D HA 0.172 4.798 4.640 -0.023 0.000 0.224 50 D C 2.296 178.625 176.300 0.048 0.000 1.029 50 D CA 1.244 55.266 54.000 0.037 0.000 0.879 50 D CB -0.678 40.140 40.800 0.030 0.000 0.906 50 D HN 0.669 nan 8.370 nan 0.000 0.528 51 G N 0.133 108.994 108.800 0.101 0.000 2.625 51 G HA2 0.173 4.119 3.960 -0.023 0.000 0.214 51 G HA3 0.173 4.119 3.960 -0.023 0.000 0.214 51 G C 0.528 175.424 174.900 -0.007 0.000 1.132 51 G CA 0.637 45.810 45.100 0.122 0.000 0.782 51 G HN 0.388 nan 8.290 nan 0.000 0.538 52 A N -0.501 122.238 122.820 -0.135 0.000 2.572 52 A HA 0.869 5.175 4.320 -0.023 0.000 0.295 52 A C -0.768 176.591 177.584 -0.374 0.000 1.072 52 A CA -0.826 50.974 52.037 -0.396 0.000 0.691 52 A CB 1.862 20.344 19.000 -0.863 0.000 1.291 52 A HN 0.081 nan 8.150 nan 0.000 0.404 53 R N 0.013 120.141 120.500 -0.621 0.000 2.740 53 R HA 0.520 4.847 4.340 -0.023 0.000 0.273 53 R C -2.193 173.792 176.300 -0.525 0.000 0.998 53 R CA -0.492 55.254 56.100 -0.591 0.000 0.900 53 R CB 1.876 31.738 30.300 -0.731 0.000 1.223 53 R HN 0.692 nan 8.270 nan 0.000 0.466 54 F N 2.863 122.537 119.950 -0.459 0.000 2.513 54 F HA 0.483 4.995 4.527 -0.024 0.000 0.358 54 F C -0.499 175.121 175.800 -0.301 0.000 1.118 54 F CA -0.516 57.245 58.000 -0.398 0.000 1.037 54 F CB 0.773 39.519 39.000 -0.424 0.000 1.276 54 F HN 0.251 nan 8.300 nan 0.000 0.446 55 R N 4.055 124.206 120.500 -0.583 0.000 2.803 55 R HA 0.740 5.067 4.340 -0.023 0.000 0.276 55 R C -1.521 174.519 176.300 -0.434 0.000 0.978 55 R CA -1.336 54.529 56.100 -0.390 0.000 0.939 55 R CB 2.445 32.659 30.300 -0.144 0.000 1.179 55 R HN 0.304 nan 8.270 nan 0.000 0.472 56 V N 2.489 122.244 119.914 -0.265 0.000 2.370 56 V HA 0.395 4.501 4.120 -0.023 0.000 0.279 56 V C -0.319 175.733 176.094 -0.070 0.000 1.029 56 V CA -0.565 61.636 62.300 -0.165 0.000 0.870 56 V CB 1.504 33.281 31.823 -0.077 0.000 0.984 56 V HN 0.439 nan 8.190 nan 0.000 0.451 57 V N 4.423 124.317 119.914 -0.032 0.000 2.733 57 V HA 0.370 4.476 4.120 -0.023 0.000 0.306 57 V C 0.016 176.125 176.094 0.026 0.000 1.084 57 V CA -1.302 60.999 62.300 0.001 0.000 0.905 57 V CB 2.032 33.862 31.823 0.012 0.000 1.010 57 V HN 0.919 nan 8.190 nan 0.000 0.424 58 K N 3.811 124.225 120.400 0.024 0.000 2.530 58 K HA -0.030 4.277 4.320 -0.023 0.000 0.280 58 K C 1.219 177.844 176.600 0.042 0.000 1.004 58 K CA 0.227 56.533 56.287 0.033 0.000 1.071 58 K CB 0.390 32.905 32.500 0.025 0.000 0.876 58 K HN 0.700 nan 8.250 nan 0.000 0.487 59 N N 2.684 121.413 118.700 0.048 0.000 2.091 59 N HA -0.186 4.540 4.740 -0.023 0.000 0.193 59 N C 1.143 176.682 175.510 0.047 0.000 1.021 59 N CA 2.055 55.135 53.050 0.050 0.000 0.862 59 N CB -0.458 38.058 38.487 0.047 0.000 1.018 59 N HN 0.631 nan 8.380 nan 0.000 0.429 60 T N 2.661 117.240 114.554 0.040 0.000 2.635 60 T HA -0.080 4.256 4.350 -0.023 0.000 0.267 60 T C 1.999 176.721 174.700 0.037 0.000 1.040 60 T CA 0.791 62.914 62.100 0.038 0.000 1.156 60 T CB -0.132 68.753 68.868 0.028 0.000 0.863 60 T HN 0.067 nan 8.240 nan 0.000 0.430 61 L N 0.575 121.815 121.223 0.029 0.000 2.056 61 L HA 0.074 4.401 4.340 -0.023 0.000 0.207 61 L C 2.457 179.346 176.870 0.033 0.000 1.078 61 L CA 1.345 56.197 54.840 0.020 0.000 0.749 61 L CB -1.646 40.415 42.059 0.005 0.000 0.901 61 L HN 0.293 nan 8.230 nan 0.000 0.433 62 L N 0.074 121.329 121.223 0.054 0.000 2.042 62 L HA -0.266 4.060 4.340 -0.023 0.000 0.210 62 L C 2.577 179.470 176.870 0.038 0.000 1.076 62 L CA 1.378 56.278 54.840 0.101 0.000 0.749 62 L CB -0.258 41.872 42.059 0.119 0.000 0.893 62 L HN 0.425 nan 8.230 nan 0.000 0.432 63 N N 0.315 119.030 118.700 0.025 0.000 2.120 63 N HA -0.225 4.502 4.740 -0.023 0.000 0.188 63 N C 1.984 177.529 175.510 0.059 0.000 1.024 63 N CA 1.441 54.518 53.050 0.044 0.000 0.852 63 N CB -0.179 38.392 38.487 0.140 0.000 1.003 63 N HN 0.392 nan 8.380 nan 0.000 0.424 64 L N 0.596 121.854 121.223 0.058 0.000 2.056 64 L HA -0.115 4.211 4.340 -0.023 0.000 0.207 64 L C 2.370 179.267 176.870 0.045 0.000 1.078 64 L CA 1.335 56.208 54.840 0.055 0.000 0.749 64 L CB -0.377 41.702 42.059 0.034 0.000 0.901 64 L HN 0.148 nan 8.230 nan 0.000 0.433 65 A N -0.162 122.682 122.820 0.040 0.000 1.877 65 A HA -0.198 4.108 4.320 -0.023 0.000 0.216 65 A C 2.146 179.812 177.584 0.136 0.000 1.186 65 A CA 1.526 53.600 52.037 0.061 0.000 0.620 65 A CB -0.754 18.259 19.000 0.021 0.000 0.822 65 A HN 0.435 nan 8.150 nan 0.000 0.443 66 L N -0.490 120.738 121.223 0.008 0.000 2.017 66 L HA -0.209 4.117 4.340 -0.023 0.000 0.208 66 L C 2.723 179.562 176.870 -0.051 0.000 1.073 66 L CA 1.749 56.398 54.840 -0.318 0.000 0.745 66 L CB -0.507 40.904 42.059 -1.080 0.000 0.894 66 L HN 0.380 nan 8.230 nan 0.000 0.432 67 K N 0.802 121.246 120.400 0.073 0.000 2.001 67 K HA -0.220 4.087 4.320 -0.023 0.000 0.214 67 K C 1.753 178.437 176.600 0.140 0.000 1.050 67 K CA 1.932 58.347 56.287 0.214 0.000 0.934 67 K CB -0.435 32.182 32.500 0.195 0.000 0.718 67 K HN 0.331 nan 8.250 nan 0.000 0.443 68 N N 0.850 119.607 118.700 0.096 0.000 2.272 68 N HA -0.141 4.586 4.740 -0.023 0.000 0.185 68 N C 1.498 177.065 175.510 0.094 0.000 1.014 68 N CA 1.202 54.296 53.050 0.074 0.000 0.870 68 N CB -0.256 38.257 38.487 0.043 0.000 0.975 68 N HN 0.331 nan 8.380 nan 0.000 0.433 69 A N 0.412 123.317 122.820 0.142 0.000 2.206 69 A HA 0.013 4.319 4.320 -0.023 0.000 0.211 69 A C 0.539 178.265 177.584 0.235 0.000 1.158 69 A CA 0.280 52.448 52.037 0.218 0.000 0.761 69 A CB -0.170 19.007 19.000 0.295 0.000 0.801 69 A HN 0.332 nan 8.150 nan 0.000 0.473 70 E N -2.942 117.366 120.200 0.180 0.000 3.057 70 E HA -0.197 4.139 4.350 -0.023 0.000 0.296 70 E C -1.171 175.455 176.600 0.043 0.000 0.943 70 E CA 0.306 56.759 56.400 0.089 0.000 0.965 70 E CB -1.814 27.889 29.700 0.004 0.000 1.485 70 E HN 0.713 nan 8.360 nan 0.000 0.417 71 Y N 0.745 121.027 120.300 -0.029 0.000 2.316 71 Y HA 0.442 4.976 4.550 -0.026 0.000 0.324 71 Y C 1.012 176.983 175.900 0.118 0.000 1.267 71 Y CA -0.030 58.012 58.100 -0.097 0.000 1.311 71 Y CB 0.919 39.168 38.460 -0.351 0.000 1.267 71 Y HN -0.049 nan 8.280 nan 0.000 0.516 72 E N -0.624 119.716 120.200 0.234 0.000 2.367 72 E HA 0.475 4.811 4.350 -0.023 0.000 0.273 72 E C -0.122 176.581 176.600 0.171 0.000 0.903 72 E CA -0.346 56.134 56.400 0.133 0.000 0.764 72 E CB 2.026 31.753 29.700 0.045 0.000 1.252 72 E HN 0.779 nan 8.360 nan 0.000 0.446 73 G N 1.390 110.131 108.800 -0.098 0.000 2.160 73 G HA2 -0.333 3.614 3.960 -0.023 0.000 0.251 73 G HA3 -0.333 3.614 3.960 -0.023 0.000 0.251 73 G C 0.288 175.051 174.900 -0.228 0.000 1.008 73 G CA 1.149 46.156 45.100 -0.155 0.000 0.724 73 G HN 0.606 nan 8.290 nan 0.000 0.514 74 Y N -1.368 118.901 120.300 -0.052 0.000 2.510 74 Y HA 0.512 5.046 4.550 -0.026 0.000 0.273 74 Y C 1.958 177.610 175.900 -0.412 0.000 1.119 74 Y CA 0.513 58.503 58.100 -0.183 0.000 1.286 74 Y CB -0.275 38.290 38.460 0.174 0.000 1.061 74 Y HN 0.231 nan 8.280 nan 0.000 0.542 75 E N 1.952 121.856 120.200 -0.492 0.000 2.147 75 E HA -0.287 4.049 4.350 -0.023 0.000 0.199 75 E C 1.873 178.319 176.600 -0.257 0.000 1.005 75 E CA 2.189 58.412 56.400 -0.295 0.000 0.810 75 E CB -0.391 29.115 29.700 -0.322 0.000 0.736 75 E HN 0.873 nan 8.360 nan 0.000 0.460 76 E N 0.120 120.074 120.200 -0.410 0.000 2.118 76 E HA -0.200 4.136 4.350 -0.023 0.000 0.195 76 E C 1.663 178.135 176.600 -0.214 0.000 0.992 76 E CA 1.154 57.343 56.400 -0.352 0.000 0.804 76 E CB -0.619 28.794 29.700 -0.478 0.000 0.741 76 E HN 0.415 nan 8.360 nan 0.000 0.458 77 F N 0.859 120.698 119.950 -0.185 0.000 2.661 77 F HA 0.130 4.643 4.527 -0.023 0.000 0.298 77 F C 1.595 177.234 175.800 -0.267 0.000 1.137 77 F CA 0.016 57.860 58.000 -0.259 0.000 1.454 77 F CB 0.163 38.825 39.000 -0.564 0.000 1.103 77 F HN -0.072 nan 8.300 nan 0.000 0.577 78 L N 0.195 121.374 121.223 -0.074 0.000 2.791 78 L HA 0.153 4.479 4.340 -0.023 0.000 0.239 78 L C 0.195 177.070 176.870 0.008 0.000 1.203 78 L CA -0.096 54.720 54.840 -0.041 0.000 1.002 78 L CB -0.197 41.843 42.059 -0.032 0.000 1.295 78 L HN -0.168 nan 8.230 nan 0.000 0.504 79 K N 2.400 122.812 120.400 0.020 0.000 2.220 79 K HA 0.479 4.786 4.320 -0.023 0.000 0.283 79 K C 0.549 177.181 176.600 0.054 0.000 1.098 79 K CA 0.181 56.485 56.287 0.028 0.000 0.928 79 K CB 0.601 33.114 32.500 0.021 0.000 1.214 79 K HN 0.307 nan 8.250 nan 0.000 0.442 80 G N 4.531 113.362 108.800 0.052 0.000 2.662 80 G HA2 -0.152 3.794 3.960 -0.023 0.000 0.686 80 G HA3 -0.152 3.794 3.960 -0.023 0.000 0.686 80 G C -2.873 172.076 174.900 0.082 0.000 1.271 80 G CA -1.276 43.864 45.100 0.067 0.000 0.816 80 G HN 0.339 nan 8.290 nan 0.000 0.608 81 P HA 0.239 nan 4.420 nan 0.000 0.258 81 P C -0.078 177.301 177.300 0.131 0.000 1.187 81 P CA 0.750 63.910 63.100 0.100 0.000 0.767 81 P CB 0.389 32.150 31.700 0.102 0.000 0.770 82 T N 2.537 117.165 114.554 0.123 0.000 2.848 82 T HA 0.571 4.907 4.350 -0.023 0.000 0.285 82 T C -0.031 174.735 174.700 0.110 0.000 0.995 82 T CA -0.378 61.815 62.100 0.156 0.000 0.970 82 T CB 1.761 70.736 68.868 0.178 0.000 0.976 82 T HN 0.413 nan 8.240 nan 0.000 0.441 83 A N 2.140 124.996 122.820 0.059 0.000 2.279 83 A HA 0.858 5.164 4.320 -0.023 0.000 0.303 83 A C -0.351 177.123 177.584 -0.182 0.000 1.108 83 A CA -0.687 51.220 52.037 -0.217 0.000 0.830 83 A CB 0.998 19.646 19.000 -0.586 0.000 1.106 83 A HN 0.717 nan 8.150 nan 0.000 0.493 84 V N 2.246 121.966 119.914 -0.323 0.000 2.656 84 V HA 0.643 4.750 4.120 -0.023 0.000 0.307 84 V C -1.340 174.647 176.094 -0.177 0.000 1.051 84 V CA -0.704 61.498 62.300 -0.164 0.000 0.893 84 V CB 1.510 33.358 31.823 0.041 0.000 0.999 84 V HN 0.993 nan 8.190 nan 0.000 0.426 85 L N 8.726 129.915 121.223 -0.057 0.000 2.296 85 L HA 0.814 5.141 4.340 -0.023 0.000 0.286 85 L C -1.104 175.749 176.870 -0.028 0.000 1.023 85 L CA -0.051 54.785 54.840 -0.008 0.000 0.812 85 L CB 1.363 43.465 42.059 0.071 0.000 1.223 85 L HN 0.762 nan 8.230 nan 0.000 0.421 86 Y N 2.828 123.072 120.300 -0.094 0.000 2.588 86 Y HA 0.842 5.377 4.550 -0.025 0.000 0.343 86 Y C -1.559 174.256 175.900 -0.142 0.000 1.065 86 Y CA -1.575 56.471 58.100 -0.091 0.000 1.038 86 Y CB 1.240 39.702 38.460 0.002 0.000 1.297 86 Y HN 0.252 nan 8.280 nan 0.000 0.467 87 V N 1.782 121.752 119.914 0.094 0.000 2.540 87 V HA 0.412 4.518 4.120 -0.023 0.000 0.302 87 V C 0.336 176.498 176.094 0.114 0.000 1.035 87 V CA 0.107 62.387 62.300 -0.033 0.000 0.873 87 V CB 1.697 33.453 31.823 -0.112 0.000 0.992 87 V HN 1.101 nan 8.190 nan 0.000 0.428 88 T N -0.306 114.315 114.554 0.112 0.000 2.969 88 T HA 0.339 4.675 4.350 -0.023 0.000 0.250 88 T C 0.285 175.046 174.700 0.103 0.000 1.021 88 T CA -0.042 62.129 62.100 0.117 0.000 1.003 88 T CB 0.564 69.504 68.868 0.120 0.000 1.040 88 T HN 0.467 nan 8.240 nan 0.000 0.492 89 E N 0.624 120.898 120.200 0.122 0.000 2.290 89 E HA 0.595 4.931 4.350 -0.023 0.000 0.274 89 E C 0.218 176.948 176.600 0.217 0.000 0.889 89 E CA 0.034 56.518 56.400 0.139 0.000 0.760 89 E CB 1.763 31.532 29.700 0.116 0.000 1.206 89 E HN 0.571 nan 8.360 nan 0.000 0.419 90 G N 2.919 111.820 108.800 0.168 0.000 2.549 90 G HA2 -0.193 3.754 3.960 -0.023 0.000 0.404 90 G HA3 -0.193 3.754 3.960 -0.023 0.000 0.404 90 G C -0.673 174.340 174.900 0.188 0.000 1.292 90 G CA -0.450 44.750 45.100 0.166 0.000 0.935 90 G HN 0.556 nan 8.290 nan 0.000 0.512 91 D N 0.983 121.466 120.400 0.139 0.000 2.493 91 D HA 0.369 4.995 4.640 -0.023 0.000 0.240 91 D C -0.022 176.411 176.300 0.222 0.000 1.142 91 D CA -0.485 53.585 54.000 0.118 0.000 0.872 91 D CB 1.171 41.990 40.800 0.032 0.000 1.173 91 D HN 0.157 nan 8.370 nan 0.000 0.467 92 P HA -0.076 nan 4.420 nan 0.000 0.228 92 P C 1.488 178.827 177.300 0.066 0.000 1.166 92 P CA 0.088 63.250 63.100 0.102 0.000 0.812 92 P CB 0.269 32.009 31.700 0.067 0.000 0.857 93 V N 0.979 120.912 119.914 0.032 0.000 2.427 93 V HA -0.188 3.918 4.120 -0.023 0.000 0.248 93 V C 2.597 178.702 176.094 0.018 0.000 1.051 93 V CA 2.462 64.751 62.300 -0.019 0.000 1.048 93 V CB -1.038 30.749 31.823 -0.059 0.000 0.666 93 V HN -0.033 nan 8.190 nan 0.000 0.456 94 E N 0.954 121.206 120.200 0.087 0.000 2.085 94 E HA -0.180 4.157 4.350 -0.023 0.000 0.194 94 E C 2.090 178.790 176.600 0.167 0.000 0.994 94 E CA 2.009 58.473 56.400 0.106 0.000 0.801 94 E CB -0.707 29.034 29.700 0.068 0.000 0.743 94 E HN 0.685 nan 8.360 nan 0.000 0.453 95 A N -0.070 122.891 122.820 0.235 0.000 1.940 95 A HA -0.171 4.136 4.320 -0.023 0.000 0.219 95 A C 2.490 180.073 177.584 -0.002 0.000 1.176 95 A CA 1.752 53.829 52.037 0.067 0.000 0.631 95 A CB -0.745 18.136 19.000 -0.200 0.000 0.814 95 A HN 0.209 nan 8.150 nan 0.000 0.446 96 V N -0.078 119.824 119.914 -0.019 0.000 2.358 96 V HA -0.265 3.841 4.120 -0.023 0.000 0.246 96 V C 2.409 178.505 176.094 0.003 0.000 1.047 96 V CA 2.343 64.616 62.300 -0.045 0.000 1.035 96 V CB -0.686 31.058 31.823 -0.132 0.000 0.658 96 V HN 0.554 nan 8.190 nan 0.000 0.452 97 K N -0.121 120.281 120.400 0.002 0.000 2.097 97 K HA -0.091 4.216 4.320 -0.023 0.000 0.206 97 K C 2.040 178.708 176.600 0.114 0.000 1.049 97 K CA 1.505 57.816 56.287 0.039 0.000 0.933 97 K CB -0.292 32.213 32.500 0.009 0.000 0.717 97 K HN 0.383 nan 8.250 nan 0.000 0.442 98 I N 0.905 121.527 120.570 0.086 0.000 2.142 98 I HA -0.290 3.866 4.170 -0.023 0.000 0.240 98 I C 2.435 178.618 176.117 0.109 0.000 1.078 98 I CA 1.233 62.586 61.300 0.088 0.000 1.343 98 I CB -0.159 37.873 38.000 0.054 0.000 1.046 98 I HN 0.163 nan 8.210 nan 0.000 0.405 99 I N -0.515 120.082 120.570 0.044 0.000 2.394 99 I HA -0.340 3.817 4.170 -0.023 0.000 0.251 99 I C 2.543 178.774 176.117 0.189 0.000 1.136 99 I CA 1.268 62.597 61.300 0.049 0.000 1.425 99 I CB -0.060 37.858 38.000 -0.136 0.000 1.079 99 I HN 0.193 nan 8.210 nan 0.000 0.425 100 Y N 2.497 122.816 120.300 0.031 0.000 2.089 100 Y HA -0.363 4.183 4.550 -0.007 0.000 0.282 100 Y C 2.295 178.272 175.900 0.130 0.000 1.139 100 Y CA 2.509 60.634 58.100 0.042 0.000 1.123 100 Y CB -0.576 37.882 38.460 -0.004 0.000 0.980 100 Y HN 0.487 nan 8.280 nan 0.000 0.493 101 N N -0.779 118.079 118.700 0.263 0.000 2.459 101 N HA -0.207 4.519 4.740 -0.023 0.000 0.181 101 N C 1.632 177.234 175.510 0.154 0.000 1.046 101 N CA 1.161 54.310 53.050 0.165 0.000 0.904 101 N CB -0.982 37.610 38.487 0.176 0.000 0.964 101 N HN 0.398 nan 8.380 nan 0.000 0.444 102 F N 0.203 120.209 119.950 0.093 0.000 2.113 102 F HA -0.026 4.484 4.527 -0.027 0.000 0.297 102 F C 1.592 177.485 175.800 0.154 0.000 1.103 102 F CA 1.100 59.162 58.000 0.103 0.000 1.248 102 F CB -0.437 38.614 39.000 0.087 0.000 0.999 102 F HN -0.082 nan 8.300 nan 0.000 0.475 103 Y N 1.116 121.447 120.300 0.052 0.000 2.207 103 Y HA -0.203 4.339 4.550 -0.013 0.000 0.287 103 Y C 2.432 178.257 175.900 -0.124 0.000 1.156 103 Y CA 1.801 59.905 58.100 0.006 0.000 1.182 103 Y CB -0.762 37.720 38.460 0.036 0.000 0.979 103 Y HN 0.056 nan 8.280 nan 0.000 0.521 104 K N -0.302 120.081 120.400 -0.029 0.000 2.057 104 K HA -0.178 4.128 4.320 -0.023 0.000 0.207 104 K C 1.662 178.199 176.600 -0.105 0.000 1.049 104 K CA 1.588 57.819 56.287 -0.094 0.000 0.931 104 K CB -0.208 32.226 32.500 -0.109 0.000 0.714 104 K HN 0.187 nan 8.250 nan 0.000 0.440 105 D N 0.719 121.043 120.400 -0.128 0.000 2.144 105 D HA -0.118 4.508 4.640 -0.023 0.000 0.199 105 D C 1.335 177.495 176.300 -0.233 0.000 0.984 105 D CA 1.211 55.116 54.000 -0.159 0.000 0.834 105 D CB 0.062 40.764 40.800 -0.162 0.000 0.955 105 D HN -0.066 nan 8.370 nan 0.000 0.465 106 K N 0.519 120.715 120.400 -0.339 0.000 2.444 106 K HA 0.061 4.367 4.320 -0.023 0.000 0.193 106 K C 0.068 176.509 176.600 -0.265 0.000 1.024 106 K CA -0.006 56.068 56.287 -0.355 0.000 1.077 106 K CB 0.175 32.398 32.500 -0.462 0.000 0.833 106 K HN -0.125 nan 8.250 nan 0.000 0.517 107 K N -1.224 119.068 120.400 -0.180 0.000 3.071 107 K HA -0.211 4.096 4.320 -0.023 0.000 0.265 107 K C -0.260 176.262 176.600 -0.130 0.000 1.060 107 K CA 0.982 57.190 56.287 -0.132 0.000 0.767 107 K CB -2.667 29.755 32.500 -0.130 0.000 1.241 107 K HN 0.287 nan 8.250 nan 0.000 0.486 108 A N 0.669 123.426 122.820 -0.105 0.000 2.282 108 A HA 0.379 4.685 4.320 -0.023 0.000 0.319 108 A C 0.015 177.653 177.584 0.090 0.000 1.121 108 A CA -0.486 51.524 52.037 -0.044 0.000 0.836 108 A CB 0.710 19.685 19.000 -0.042 0.000 1.146 108 A HN 0.198 nan 8.150 nan 0.000 0.494 109 D N 1.442 121.914 120.400 0.120 0.000 2.363 109 D HA 0.096 4.723 4.640 -0.023 0.000 0.263 109 D C 0.978 177.405 176.300 0.213 0.000 1.258 109 D CA 0.128 54.207 54.000 0.131 0.000 0.907 109 D CB 0.157 41.024 40.800 0.112 0.000 1.107 109 D HN 0.416 nan 8.370 nan 0.000 0.495 110 L N 2.960 124.260 121.223 0.128 0.000 2.353 110 L HA -0.184 4.142 4.340 -0.023 0.000 0.220 110 L C 2.335 179.259 176.870 0.089 0.000 1.133 110 L CA 0.991 55.877 54.840 0.076 0.000 0.798 110 L CB -0.515 41.532 42.059 -0.021 0.000 0.922 110 L HN 0.419 nan 8.230 nan 0.000 0.445 111 S N -0.425 115.343 115.700 0.113 0.000 2.474 111 S HA -0.162 4.294 4.470 -0.023 0.000 0.235 111 S C 1.933 176.610 174.600 0.128 0.000 0.997 111 S CA 0.485 58.751 58.200 0.111 0.000 0.949 111 S CB -0.310 62.952 63.200 0.103 0.000 0.766 111 S HN 0.419 nan 8.310 nan 0.000 0.517 112 R N 0.489 121.095 120.500 0.177 0.000 2.193 112 R HA 0.172 4.498 4.340 -0.023 0.000 0.229 112 R C 0.112 176.481 176.300 0.114 0.000 1.110 112 R CA 0.612 56.855 56.100 0.239 0.000 0.988 112 R CB -0.420 30.189 30.300 0.516 0.000 0.871 112 R HN 0.449 nan 8.270 nan 0.000 0.458 113 L N 1.863 123.071 121.223 -0.025 0.000 2.356 113 L HA 0.131 4.458 4.340 -0.023 0.000 0.282 113 L C 0.906 177.791 176.870 0.025 0.000 1.132 113 L CA -0.092 54.700 54.840 -0.079 0.000 0.923 113 L CB 0.855 42.830 42.059 -0.139 0.000 1.278 113 L HN 0.018 nan 8.230 nan 0.000 0.436 114 K N 2.135 122.557 120.400 0.036 0.000 2.148 114 K HA 0.121 4.427 4.320 -0.023 0.000 0.204 114 K C 1.036 177.521 176.600 -0.191 0.000 1.050 114 K CA 0.636 56.940 56.287 0.028 0.000 0.942 114 K CB 0.125 32.703 32.500 0.130 0.000 0.724 114 K HN 0.836 nan 8.250 nan 0.000 0.446 115 G N -0.846 107.700 108.800 -0.423 0.000 2.320 115 G HA2 0.337 4.283 3.960 -0.023 0.000 0.274 115 G HA3 0.337 4.283 3.960 -0.023 0.000 0.274 115 G C -0.581 173.428 174.900 -1.485 0.000 1.324 115 G CA -0.648 43.886 45.100 -0.943 0.000 0.957 115 G HN 0.434 nan 8.290 nan 0.000 0.481 116 G N -2.082 105.371 108.800 -2.244 0.000 2.398 116 G HA2 0.568 4.514 3.960 -0.023 0.000 0.251 116 G HA3 0.568 4.514 3.960 -0.023 0.000 0.251 116 G C -1.902 172.069 174.900 -1.549 0.000 1.277 116 G CA -0.061 44.141 45.100 -1.497 0.000 0.927 116 G HN 1.315 nan 8.290 nan 0.000 0.477 117 F N 0.333 120.106 119.950 -0.296 0.000 2.539 117 F HA 0.665 5.187 4.527 -0.009 0.000 0.318 117 F C 0.041 176.032 175.800 0.317 0.000 1.135 117 F CA -0.679 57.389 58.000 0.113 0.000 0.915 117 F CB 2.369 41.521 39.000 0.254 0.000 1.176 117 F HN 0.371 nan 8.300 nan 0.000 0.440 118 L N 4.116 125.657 121.223 0.530 0.000 2.277 118 L HA 0.391 4.717 4.340 -0.023 0.000 0.284 118 L C 0.001 177.011 176.870 0.233 0.000 1.028 118 L CA -0.141 54.893 54.840 0.323 0.000 0.835 118 L CB 0.565 42.730 42.059 0.177 0.000 1.215 118 L HN 0.803 nan 8.230 nan 0.000 0.425 119 E N 3.840 124.159 120.200 0.198 0.000 2.297 119 E HA -0.286 4.050 4.350 -0.023 0.000 0.228 119 E C 1.008 177.699 176.600 0.151 0.000 1.213 119 E CA 0.557 57.045 56.400 0.146 0.000 0.712 119 E CB -1.008 28.750 29.700 0.097 0.000 1.202 119 E HN 1.192 nan 8.360 nan 0.000 0.376 120 G N 0.374 109.303 108.800 0.214 0.000 2.299 120 G HA2 -0.390 3.556 3.960 -0.023 0.000 0.237 120 G HA3 -0.390 3.556 3.960 -0.023 0.000 0.237 120 G C 0.333 175.409 174.900 0.293 0.000 1.027 120 G CA 0.433 45.627 45.100 0.156 0.000 0.619 120 G HN 0.308 nan 8.290 nan 0.000 0.513 121 K N 1.672 122.245 120.400 0.289 0.000 2.316 121 K HA 0.400 4.707 4.320 -0.023 0.000 0.289 121 K C 0.614 177.407 176.600 0.320 0.000 1.070 121 K CA -0.499 55.954 56.287 0.277 0.000 0.928 121 K CB 0.382 32.994 32.500 0.186 0.000 1.039 121 K HN 0.292 nan 8.250 nan 0.000 0.480 122 K N 4.812 125.360 120.400 0.246 0.000 2.401 122 K HA 0.049 4.355 4.320 -0.023 0.000 0.278 122 K C -0.871 175.736 176.600 0.012 0.000 1.018 122 K CA -0.130 56.084 56.287 -0.121 0.000 0.981 122 K CB 0.289 32.747 32.500 -0.070 0.000 0.933 122 K HN 0.453 nan 8.250 nan 0.000 0.477 123 F N 0.042 119.919 119.950 -0.122 0.000 2.599 123 F HA 0.449 4.963 4.527 -0.021 0.000 0.311 123 F C -0.336 175.438 175.800 -0.042 0.000 1.076 123 F CA -1.012 56.952 58.000 -0.060 0.000 0.937 123 F CB 1.024 39.977 39.000 -0.077 0.000 1.282 123 F HN 0.513 nan 8.300 nan 0.000 0.460 124 T N -0.959 113.730 114.554 0.225 0.000 2.884 124 T HA 0.634 4.971 4.350 -0.023 0.000 0.277 124 T C 1.156 175.973 174.700 0.196 0.000 0.976 124 T CA -0.226 61.980 62.100 0.176 0.000 0.956 124 T CB 1.275 70.244 68.868 0.168 0.000 1.113 124 T HN 1.086 nan 8.240 nan 0.000 0.554 125 A N 0.488 123.395 122.820 0.145 0.000 1.917 125 A HA -0.126 4.181 4.320 -0.023 0.000 0.219 125 A C 2.136 179.799 177.584 0.132 0.000 1.182 125 A CA 2.098 54.213 52.037 0.130 0.000 0.633 125 A CB -1.268 17.803 19.000 0.118 0.000 0.819 125 A HN 0.919 nan 8.150 nan 0.000 0.448 126 E N 0.295 120.564 120.200 0.116 0.000 2.077 126 E HA -0.161 4.175 4.350 -0.023 0.000 0.193 126 E C 1.783 178.424 176.600 0.068 0.000 0.989 126 E CA 1.516 57.970 56.400 0.089 0.000 0.800 126 E CB -0.320 29.424 29.700 0.074 0.000 0.746 126 E HN 0.793 nan 8.360 nan 0.000 0.452 127 E N 0.256 120.507 120.200 0.084 0.000 2.478 127 E HA -0.077 4.259 4.350 -0.023 0.000 0.198 127 E C 1.772 178.318 176.600 -0.090 0.000 1.046 127 E CA 0.358 56.770 56.400 0.020 0.000 0.870 127 E CB 0.095 29.840 29.700 0.074 0.000 0.818 127 E HN 0.074 nan 8.360 nan 0.000 0.527 128 V N 1.705 121.600 119.914 -0.032 0.000 2.287 128 V HA -0.316 3.790 4.120 -0.023 0.000 0.248 128 V C 2.428 178.380 176.094 -0.238 0.000 1.053 128 V CA 2.227 64.449 62.300 -0.130 0.000 1.027 128 V CB -0.486 31.376 31.823 0.064 0.000 0.646 128 V HN 0.345 nan 8.190 nan 0.000 0.447 129 E N 0.514 120.612 120.200 -0.169 0.000 2.110 129 E HA -0.273 4.064 4.350 -0.023 0.000 0.193 129 E C 1.949 178.374 176.600 -0.291 0.000 0.988 129 E CA 1.853 58.057 56.400 -0.326 0.000 0.804 129 E CB -0.126 29.519 29.700 -0.093 0.000 0.745 129 E HN 0.741 nan 8.360 nan 0.000 0.458 130 N N 0.320 118.906 118.700 -0.190 0.000 2.188 130 N HA -0.105 4.622 4.740 -0.023 0.000 0.184 130 N C 1.825 177.210 175.510 -0.208 0.000 1.018 130 N CA 1.325 54.277 53.050 -0.163 0.000 0.858 130 N CB -0.058 38.361 38.487 -0.112 0.000 0.989 130 N HN 0.224 nan 8.380 nan 0.000 0.426 131 I N 0.450 120.855 120.570 -0.275 0.000 2.252 131 I HA -0.174 3.983 4.170 -0.023 0.000 0.245 131 I C 2.146 178.100 176.117 -0.272 0.000 1.102 131 I CA 0.742 61.861 61.300 -0.302 0.000 1.385 131 I CB -0.330 37.393 38.000 -0.461 0.000 1.064 131 I HN 0.149 nan 8.210 nan 0.000 0.414 132 A N 0.575 123.189 122.820 -0.342 0.000 2.125 132 A HA -0.168 4.138 4.320 -0.023 0.000 0.219 132 A C 2.118 179.550 177.584 -0.253 0.000 1.156 132 A CA 1.376 53.206 52.037 -0.346 0.000 0.671 132 A CB -0.362 18.234 19.000 -0.674 0.000 0.794 132 A HN 0.366 nan 8.150 nan 0.000 0.459 133 K N -0.745 119.519 120.400 -0.227 0.000 2.374 133 K HA 0.302 4.609 4.320 -0.023 0.000 0.196 133 K C -0.236 176.294 176.600 -0.117 0.000 1.023 133 K CA -0.245 55.951 56.287 -0.152 0.000 1.103 133 K CB 0.095 32.515 32.500 -0.134 0.000 0.848 133 K HN 0.397 nan 8.250 nan 0.000 0.528 134 L N 3.246 124.391 121.223 -0.129 0.000 2.417 134 L HA 0.163 4.490 4.340 -0.023 0.000 0.268 134 L C -1.953 174.863 176.870 -0.091 0.000 1.158 134 L CA -1.905 52.871 54.840 -0.107 0.000 0.819 134 L CB 0.199 42.186 42.059 -0.120 0.000 1.112 134 L HN -0.063 nan 8.230 nan 0.000 0.458 135 P HA 0.119 nan 4.420 nan 0.000 0.276 135 P C -0.641 176.614 177.300 -0.075 0.000 1.252 135 P CA -0.582 62.477 63.100 -0.068 0.000 0.802 135 P CB 0.997 32.662 31.700 -0.059 0.000 1.035 136 S N 0.103 115.765 115.700 -0.063 0.000 2.587 136 S HA 0.007 4.464 4.470 -0.023 0.000 0.260 136 S C 1.356 175.898 174.600 -0.096 0.000 1.353 136 S CA -0.142 58.020 58.200 -0.063 0.000 0.995 136 S CB 0.302 63.474 63.200 -0.046 0.000 0.912 136 S HN 0.525 nan 8.310 nan 0.000 0.568 137 K N 0.482 120.817 120.400 -0.109 0.000 2.097 137 K HA -0.153 4.154 4.320 -0.023 0.000 0.205 137 K C 2.238 178.698 176.600 -0.233 0.000 1.050 137 K CA 1.573 57.728 56.287 -0.220 0.000 0.938 137 K CB -0.276 32.115 32.500 -0.182 0.000 0.718 137 K HN 0.845 nan 8.250 nan 0.000 0.442 138 E N 0.711 120.880 120.200 -0.052 0.000 2.077 138 E HA -0.258 4.079 4.350 -0.023 0.000 0.193 138 E C 1.861 178.487 176.600 0.043 0.000 0.989 138 E CA 1.440 57.879 56.400 0.064 0.000 0.800 138 E CB 0.028 29.763 29.700 0.058 0.000 0.746 138 E HN 0.376 nan 8.360 nan 0.000 0.452 139 E N 0.179 120.371 120.200 -0.013 0.000 2.150 139 E HA -0.163 4.174 4.350 -0.023 0.000 0.193 139 E C 2.212 178.798 176.600 -0.022 0.000 0.985 139 E CA 0.622 57.016 56.400 -0.009 0.000 0.814 139 E CB -0.023 29.662 29.700 -0.024 0.000 0.752 139 E HN 0.339 nan 8.360 nan 0.000 0.466 140 L N -0.069 121.099 121.223 -0.093 0.000 2.083 140 L HA -0.204 4.122 4.340 -0.023 0.000 0.209 140 L C 2.139 178.978 176.870 -0.053 0.000 1.083 140 L CA 1.263 56.029 54.840 -0.123 0.000 0.752 140 L CB -0.369 41.549 42.059 -0.236 0.000 0.899 140 L HN 0.316 nan 8.230 nan 0.000 0.433 141 Y N -0.931 119.368 120.300 -0.003 0.000 2.200 141 Y HA -0.252 4.288 4.550 -0.017 0.000 0.290 141 Y C 2.632 178.532 175.900 -0.000 0.000 1.137 141 Y CA 0.445 58.544 58.100 -0.000 0.000 1.163 141 Y CB -0.202 38.258 38.460 0.001 0.000 0.988 141 Y HN 0.199 nan 8.280 nan 0.000 0.518 142 A N 0.272 123.188 122.820 0.159 0.000 1.877 142 A HA -0.240 4.067 4.320 -0.023 0.000 0.216 142 A C 2.181 179.803 177.584 0.063 0.000 1.186 142 A CA 1.823 53.912 52.037 0.088 0.000 0.620 142 A CB -0.789 18.245 19.000 0.058 0.000 0.822 142 A HN 0.443 nan 8.150 nan 0.000 0.443 143 M N -1.151 118.477 119.600 0.046 0.000 2.108 143 M HA -0.149 4.318 4.480 -0.023 0.000 0.261 143 M C 2.187 178.510 176.300 0.038 0.000 1.066 143 M CA 1.605 56.922 55.300 0.027 0.000 1.107 143 M CB -0.471 32.132 32.600 0.005 0.000 1.356 143 M HN 0.483 nan 8.290 nan 0.000 0.406 144 L N 0.303 121.562 121.223 0.061 0.000 2.012 144 L HA -0.133 4.194 4.340 -0.023 0.000 0.210 144 L C 2.192 179.098 176.870 0.060 0.000 1.073 144 L CA 1.712 56.593 54.840 0.069 0.000 0.748 144 L CB -0.738 41.394 42.059 0.122 0.000 0.891 144 L HN 0.054 nan 8.230 nan 0.000 0.431 145 V N 0.323 120.276 119.914 0.065 0.000 2.392 145 V HA -0.233 3.873 4.120 -0.023 0.000 0.249 145 V C 2.604 178.720 176.094 0.037 0.000 1.059 145 V CA 1.815 64.143 62.300 0.045 0.000 1.051 145 V CB -1.661 30.187 31.823 0.041 0.000 0.658 145 V HN 0.659 nan 8.190 nan 0.000 0.455 146 G N -0.666 108.157 108.800 0.037 0.000 2.403 146 G HA2 -0.192 3.754 3.960 -0.023 0.000 0.216 146 G HA3 -0.192 3.754 3.960 -0.023 0.000 0.216 146 G C 1.713 176.631 174.900 0.029 0.000 1.154 146 G CA 0.397 45.517 45.100 0.033 0.000 0.784 146 G HN 0.347 nan 8.290 nan 0.000 0.538 147 R N 0.099 120.614 120.500 0.026 0.000 2.081 147 R HA 0.040 4.366 4.340 -0.023 0.000 0.235 147 R C 2.726 179.039 176.300 0.023 0.000 1.131 147 R CA 0.757 56.870 56.100 0.021 0.000 0.960 147 R CB -1.015 29.296 30.300 0.019 0.000 0.856 147 R HN 0.279 nan 8.270 nan 0.000 0.436 148 V N 0.730 120.660 119.914 0.026 0.000 2.427 148 V HA -0.195 3.912 4.120 -0.023 0.000 0.248 148 V C 2.186 178.294 176.094 0.023 0.000 1.051 148 V CA 1.704 64.018 62.300 0.024 0.000 1.048 148 V CB -0.363 31.474 31.823 0.025 0.000 0.666 148 V HN 0.303 nan 8.190 nan 0.000 0.456 149 K N -0.068 120.349 120.400 0.027 0.000 2.365 149 K HA 0.051 4.357 4.320 -0.023 0.000 0.197 149 K C 2.154 178.776 176.600 0.038 0.000 1.042 149 K CA 0.781 57.086 56.287 0.030 0.000 0.987 149 K CB -0.141 32.379 32.500 0.033 0.000 0.779 149 K HN 0.405 nan 8.250 nan 0.000 0.484 150 A N 2.260 125.102 122.820 0.036 0.000 1.915 150 A HA -0.176 4.131 4.320 -0.023 0.000 0.220 150 A C -0.665 176.946 177.584 0.044 0.000 1.198 150 A CA 1.630 53.691 52.037 0.041 0.000 0.647 150 A CB -1.561 17.454 19.000 0.025 0.000 0.825 150 A HN 0.323 nan 8.150 nan 0.000 0.456 151 P HA -0.130 nan 4.420 nan 0.000 0.215 151 P C 1.422 178.744 177.300 0.036 0.000 1.157 151 P CA 1.054 64.173 63.100 0.031 0.000 0.868 151 P CB -0.126 31.587 31.700 0.021 0.000 0.788 152 I N -1.248 119.341 120.570 0.033 0.000 2.179 152 I HA -0.230 3.926 4.170 -0.023 0.000 0.242 152 I C 2.035 178.178 176.117 0.044 0.000 1.088 152 I CA 1.678 62.995 61.300 0.027 0.000 1.357 152 I CB -1.096 36.914 38.000 0.018 0.000 1.051 152 I HN -0.003 nan 8.210 nan 0.000 0.409 153 T N 0.414 115.014 114.554 0.077 0.000 2.746 153 T HA -0.116 4.221 4.350 -0.023 0.000 0.267 153 T C 1.918 176.759 174.700 0.235 0.000 1.039 153 T CA 1.449 63.641 62.100 0.154 0.000 1.142 153 T CB -0.716 68.271 68.868 0.198 0.000 0.866 153 T HN 0.581 nan 8.240 nan 0.000 0.444 154 G N 1.324 110.218 108.800 0.156 0.000 2.422 154 G HA2 -0.129 3.817 3.960 -0.023 0.000 0.218 154 G HA3 -0.129 3.817 3.960 -0.023 0.000 0.218 154 G C 1.520 176.492 174.900 0.119 0.000 1.146 154 G CA 0.722 45.907 45.100 0.142 0.000 0.769 154 G HN 0.421 nan 8.290 nan 0.000 0.547 155 L N 0.783 122.049 121.223 0.072 0.000 2.027 155 L HA 0.005 4.331 4.340 -0.023 0.000 0.206 155 L C 2.910 179.794 176.870 0.023 0.000 1.074 155 L CA 1.499 56.362 54.840 0.039 0.000 0.745 155 L CB -0.596 41.474 42.059 0.018 0.000 0.898 155 L HN 0.071 nan 8.230 nan 0.000 0.433 156 V N -0.451 119.457 119.914 -0.010 0.000 2.255 156 V HA -0.323 3.783 4.120 -0.023 0.000 0.247 156 V C 2.359 178.380 176.094 -0.120 0.000 1.051 156 V CA 2.390 64.627 62.300 -0.106 0.000 1.018 156 V CB -0.851 30.843 31.823 -0.216 0.000 0.641 156 V HN 0.387 nan 8.190 nan 0.000 0.445 157 F N 0.491 120.437 119.950 -0.008 0.000 2.171 157 F HA -0.165 4.349 4.527 -0.022 0.000 0.300 157 F C 2.439 178.230 175.800 -0.014 0.000 1.090 157 F CA 1.362 59.355 58.000 -0.012 0.000 1.293 157 F CB -0.578 38.413 39.000 -0.015 0.000 1.013 157 F HN 0.099 nan 8.300 nan 0.000 0.486 158 A N 0.100 123.018 122.820 0.164 0.000 1.902 158 A HA -0.135 4.171 4.320 -0.023 0.000 0.217 158 A C 2.179 179.795 177.584 0.053 0.000 1.181 158 A CA 1.426 53.516 52.037 0.089 0.000 0.623 158 A CB -0.943 18.093 19.000 0.060 0.000 0.818 158 A HN 0.392 nan 8.150 nan 0.000 0.443 159 L N 0.125 121.367 121.223 0.030 0.000 2.044 159 L HA -0.126 4.201 4.340 -0.023 0.000 0.205 159 L C 2.918 179.791 176.870 0.004 0.000 1.075 159 L CA 1.533 56.379 54.840 0.008 0.000 0.747 159 L CB -0.478 41.575 42.059 -0.009 0.000 0.903 159 L HN 0.563 nan 8.230 nan 0.000 0.435 160 S N -0.337 115.357 115.700 -0.010 0.000 2.515 160 S HA -0.054 4.402 4.470 -0.023 0.000 0.231 160 S C 1.962 176.580 174.600 0.031 0.000 0.987 160 S CA 0.649 58.843 58.200 -0.011 0.000 0.936 160 S CB -0.604 62.557 63.200 -0.065 0.000 0.766 160 S HN 0.424 nan 8.310 nan 0.000 0.528 161 G N 2.077 110.912 108.800 0.058 0.000 2.443 161 G HA2 0.000 3.946 3.960 -0.023 0.000 0.219 161 G HA3 0.000 3.946 3.960 -0.023 0.000 0.219 161 G C 1.302 176.223 174.900 0.035 0.000 1.131 161 G CA 0.700 45.837 45.100 0.060 0.000 0.775 161 G HN 0.587 nan 8.290 nan 0.000 0.547 162 I N 0.131 120.718 120.570 0.028 0.000 2.286 162 I HA -0.126 4.031 4.170 -0.023 0.000 0.248 162 I C 2.544 178.678 176.117 0.028 0.000 1.115 162 I CA 0.825 62.139 61.300 0.023 0.000 1.392 162 I CB -0.129 37.881 38.000 0.017 0.000 1.065 162 I HN 0.138 nan 8.210 nan 0.000 0.418 163 L N -0.206 121.033 121.223 0.027 0.000 2.209 163 L HA -0.029 4.297 4.340 -0.023 0.000 0.207 163 L C 2.671 179.568 176.870 0.045 0.000 1.094 163 L CA 0.672 55.531 54.840 0.030 0.000 0.790 163 L CB -0.376 41.695 42.059 0.020 0.000 0.932 163 L HN 0.121 nan 8.230 nan 0.000 0.447 164 R N 0.241 120.771 120.500 0.050 0.000 2.115 164 R HA -0.102 4.225 4.340 -0.023 0.000 0.230 164 R C 1.790 178.145 176.300 0.093 0.000 1.111 164 R CA 1.265 57.407 56.100 0.069 0.000 0.976 164 R CB -0.276 30.063 30.300 0.065 0.000 0.870 164 R HN 0.517 nan 8.270 nan 0.000 0.445 165 N N 0.451 119.192 118.700 0.068 0.000 2.309 165 N HA -0.114 4.612 4.740 -0.023 0.000 0.182 165 N C 1.673 177.260 175.510 0.129 0.000 1.018 165 N CA 0.214 53.319 53.050 0.090 0.000 0.876 165 N CB 0.113 38.627 38.487 0.044 0.000 0.972 165 N HN 0.115 nan 8.380 nan 0.000 0.434 166 L N 1.101 122.377 121.223 0.089 0.000 2.023 166 L HA -0.057 4.269 4.340 -0.023 0.000 0.205 166 L C 1.964 178.881 176.870 0.078 0.000 1.073 166 L CA 1.385 56.267 54.840 0.071 0.000 0.745 166 L CB -0.681 41.406 42.059 0.046 0.000 0.900 166 L HN -0.011 nan 8.230 nan 0.000 0.435 167 V N -0.291 119.674 119.914 0.084 0.000 2.332 167 V HA -0.341 3.766 4.120 -0.023 0.000 0.248 167 V C 2.347 178.499 176.094 0.097 0.000 1.055 167 V CA 1.988 64.334 62.300 0.076 0.000 1.038 167 V CB -0.914 30.955 31.823 0.076 0.000 0.651 167 V HN 0.496 nan 8.190 nan 0.000 0.450 168 Y N 0.339 120.647 120.300 0.014 0.000 2.070 168 Y HA -0.261 4.275 4.550 -0.022 0.000 0.280 168 Y C 2.604 178.510 175.900 0.009 0.000 1.148 168 Y CA 2.152 60.259 58.100 0.012 0.000 1.125 168 Y CB -0.544 37.924 38.460 0.014 0.000 0.975 168 Y HN 0.013 nan 8.280 nan 0.000 0.492 169 V N 0.408 120.382 119.914 0.101 0.000 2.490 169 V HA -0.275 3.831 4.120 -0.023 0.000 0.250 169 V C 2.217 178.280 176.094 -0.052 0.000 1.061 169 V CA 2.044 64.344 62.300 0.000 0.000 1.064 169 V CB -0.597 31.268 31.823 0.070 0.000 0.670 169 V HN 0.540 nan 8.190 nan 0.000 0.461 170 L N 0.015 121.225 121.223 -0.022 0.000 2.046 170 L HA -0.207 4.119 4.340 -0.023 0.000 0.208 170 L C 2.302 179.138 176.870 -0.058 0.000 1.077 170 L CA 2.453 57.277 54.840 -0.027 0.000 0.747 170 L CB -0.694 41.362 42.059 -0.005 0.000 0.896 170 L HN 0.438 nan 8.230 nan 0.000 0.432 171 N N -0.593 118.054 118.700 -0.088 0.000 2.309 171 N HA -0.120 4.607 4.740 -0.023 0.000 0.182 171 N C 1.853 177.274 175.510 -0.148 0.000 1.018 171 N CA 0.767 53.753 53.050 -0.107 0.000 0.876 171 N CB -0.034 38.384 38.487 -0.115 0.000 0.972 171 N HN 0.309 nan 8.380 nan 0.000 0.434 172 A N 1.030 123.724 122.820 -0.210 0.000 1.930 172 A HA -0.054 4.252 4.320 -0.023 0.000 0.217 172 A C 2.054 179.575 177.584 -0.106 0.000 1.175 172 A CA 0.835 52.752 52.037 -0.200 0.000 0.627 172 A CB -0.412 18.441 19.000 -0.244 0.000 0.815 172 A HN 0.174 nan 8.150 nan 0.000 0.443 173 I N -0.606 119.917 120.570 -0.079 0.000 2.252 173 I HA -0.237 3.919 4.170 -0.023 0.000 0.245 173 I C 2.526 178.618 176.117 -0.042 0.000 1.102 173 I CA 1.765 63.037 61.300 -0.047 0.000 1.385 173 I CB -0.220 37.760 38.000 -0.032 0.000 1.064 173 I HN 0.363 nan 8.210 nan 0.000 0.414 174 K N 1.059 121.431 120.400 -0.046 0.000 2.057 174 K HA -0.273 4.034 4.320 -0.023 0.000 0.207 174 K C 2.083 178.660 176.600 -0.039 0.000 1.049 174 K CA 1.781 58.046 56.287 -0.037 0.000 0.931 174 K CB -0.015 32.463 32.500 -0.036 0.000 0.714 174 K HN 0.053 nan 8.250 nan 0.000 0.440 175 E N 1.362 121.529 120.200 -0.054 0.000 2.085 175 E HA -0.233 4.103 4.350 -0.023 0.000 0.194 175 E C 1.722 178.299 176.600 -0.039 0.000 0.994 175 E CA 1.713 58.083 56.400 -0.051 0.000 0.801 175 E CB -0.075 29.582 29.700 -0.072 0.000 0.743 175 E HN 0.291 nan 8.360 nan 0.000 0.453 176 K N -0.179 120.198 120.400 -0.039 0.000 2.360 176 K HA -0.118 4.188 4.320 -0.023 0.000 0.201 176 K C 0.058 176.645 176.600 -0.021 0.000 1.046 176 K CA 0.865 57.135 56.287 -0.028 0.000 0.940 176 K CB 0.117 32.601 32.500 -0.027 0.000 0.748 176 K HN -0.010 nan 8.250 nan 0.000 0.465 177 K N 0.000 120.387 120.400 -0.022 0.000 2.780 177 K HA 0.000 4.306 4.320 -0.023 0.000 0.191 177 K CA 0.000 56.277 56.287 -0.016 0.000 0.838 177 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 177 K HN 0.000 nan 8.250 nan 0.000 0.543