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 1v6a_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASTKEKLITH VSKEEPAGPT NKVTVVGVGM VGMAAAISIL LKDLTDELAL DATA SEQUENCE VDVMEDKLKG EAMDLQHGSL FLKTHKIVAD KDYSVTANSK VVVVTAGARQ DATA SEQUENCE QEGESRLNLV QRNVNIFKFI IPNIIKYSPN CILLVVSNPV DILTYVAWKL DATA SEQUENCE SGLPRNRVIG SGTNLDSARF RHLMGEKLGI HPSNCHGWVI GEHGDSSVPV DATA SEQUENCE WSGVNVAGVF LQGLNPDMGT DKDKEDWKSV HKMVVDSAYE VIKLKGYTSW DATA SEQUENCE AIGMSAADLC QSILKNLRKC HPVSTLVKGM HGVNEEVFLS VPCILGNSGL DATA SEQUENCE TDVVHMTLKS DEEKQLVKSA ETLWGVQKDL TL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.585 177.584 0.002 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 19.002 19.000 0.004 0.000 0.831 2 S N 1.386 117.088 115.700 0.002 0.000 2.589 2 S HA 0.398 4.868 4.470 0.000 0.000 0.265 2 S C 1.213 175.814 174.600 0.003 0.000 1.342 2 S CA 0.779 58.980 58.200 0.002 0.000 1.005 2 S CB 0.603 63.803 63.200 0.001 0.000 0.909 2 S HN 0.974 nan 8.310 nan 0.000 0.555 3 T N 1.095 115.650 114.554 0.002 0.000 2.720 3 T HA -0.137 4.213 4.350 0.000 0.000 0.268 3 T C 1.745 176.447 174.700 0.005 0.000 1.037 3 T CA 1.807 63.909 62.100 0.003 0.000 1.144 3 T CB -0.448 68.421 68.868 0.001 0.000 0.864 3 T HN 0.770 nan 8.240 nan 0.000 0.444 4 K N 0.985 121.388 120.400 0.005 0.000 2.057 4 K HA -0.140 4.180 4.320 0.000 0.000 0.207 4 K C 2.102 178.709 176.600 0.012 0.000 1.049 4 K CA 1.504 57.796 56.287 0.008 0.000 0.931 4 K CB -0.040 32.464 32.500 0.007 0.000 0.714 4 K HN 0.415 nan 8.250 nan 0.000 0.440 5 E N 0.132 120.338 120.200 0.010 0.000 2.208 5 E HA -0.121 4.229 4.350 0.000 0.000 0.193 5 E C 1.752 178.360 176.600 0.013 0.000 0.988 5 E CA 0.918 57.326 56.400 0.012 0.000 0.828 5 E CB 0.190 29.895 29.700 0.009 0.000 0.763 5 E HN 0.293 nan 8.360 nan 0.000 0.478 6 K N 0.084 120.489 120.400 0.009 0.000 2.262 6 K HA -0.011 4.309 4.320 0.000 0.000 0.200 6 K C 1.887 178.492 176.600 0.009 0.000 1.049 6 K CA 0.299 56.591 56.287 0.008 0.000 0.979 6 K CB 0.217 32.720 32.500 0.006 0.000 0.773 6 K HN 0.027 nan 8.250 nan 0.000 0.474 7 L N 0.641 121.870 121.223 0.009 0.000 2.221 7 L HA 0.239 4.579 4.340 0.000 0.000 0.202 7 L C 0.387 177.264 176.870 0.012 0.000 1.074 7 L CA 1.094 55.939 54.840 0.009 0.000 0.795 7 L CB 0.461 42.525 42.059 0.008 0.000 0.960 7 L HN -0.077 nan 8.230 nan 0.000 0.458 8 I N -0.136 120.445 120.570 0.018 0.000 2.433 8 I HA 0.300 4.471 4.170 0.000 0.000 0.292 8 I C -0.646 175.493 176.117 0.036 0.000 1.001 8 I CA -0.384 60.931 61.300 0.026 0.000 1.119 8 I CB 1.775 39.794 38.000 0.032 0.000 1.289 8 I HN -0.119 nan 8.210 nan 0.000 0.438 9 T N 3.488 118.064 114.554 0.037 0.000 2.809 9 T HA 0.229 4.579 4.350 0.000 0.000 0.284 9 T C -0.594 174.144 174.700 0.063 0.000 0.992 9 T CA -0.465 61.663 62.100 0.048 0.000 0.957 9 T CB 0.498 69.381 68.868 0.024 0.000 0.942 9 T HN 0.403 nan 8.240 nan 0.000 0.439 10 H N 2.740 121.810 119.070 0.001 0.000 2.899 10 H HA 0.342 4.898 4.556 0.000 0.000 0.303 10 H C 1.019 176.346 175.328 -0.001 0.000 1.042 10 H CA -0.097 55.951 56.048 0.000 0.000 1.479 10 H CB 0.564 30.326 29.762 0.001 0.000 1.493 10 H HN 0.395 nan 8.280 nan 0.000 0.534 11 V N 1.784 121.481 119.914 -0.361 0.000 3.528 11 V HA 0.275 4.395 4.120 0.000 0.000 0.294 11 V C 0.604 176.539 176.094 -0.264 0.000 1.404 11 V CA 0.002 62.169 62.300 -0.222 0.000 1.065 11 V CB 0.156 31.901 31.823 -0.131 0.000 0.904 11 V HN 0.549 nan 8.190 nan 0.000 0.435 12 S N 0.889 116.276 115.700 -0.521 0.000 2.508 12 S HA 0.520 4.991 4.470 0.000 0.000 0.284 12 S C 0.382 174.962 174.600 -0.034 0.000 1.192 12 S CA -0.523 57.525 58.200 -0.253 0.000 1.070 12 S CB 1.330 64.387 63.200 -0.238 0.000 1.004 12 S HN 0.539 nan 8.310 nan 0.000 0.493 13 K N 2.489 122.894 120.400 0.008 0.000 2.455 13 K HA 0.237 4.557 4.320 0.000 0.000 0.206 13 K C -0.026 176.600 176.600 0.044 0.000 1.027 13 K CA -0.050 56.266 56.287 0.050 0.000 1.113 13 K CB 0.583 33.100 32.500 0.028 0.000 0.850 13 K HN 0.636 nan 8.250 nan 0.000 0.503 14 E N 1.256 121.481 120.200 0.042 0.000 2.212 14 E HA 0.118 4.468 4.350 0.000 0.000 0.270 14 E C -1.085 175.544 176.600 0.048 0.000 0.956 14 E CA -0.627 55.792 56.400 0.032 0.000 0.825 14 E CB 1.280 30.988 29.700 0.014 0.000 1.167 14 E HN -0.068 nan 8.360 nan 0.000 0.400 15 E N 3.363 123.584 120.200 0.035 0.000 2.384 15 E HA 0.117 4.468 4.350 0.000 0.000 0.266 15 E C -2.056 174.564 176.600 0.033 0.000 1.012 15 E CA -1.301 55.120 56.400 0.035 0.000 0.901 15 E CB 0.507 30.222 29.700 0.024 0.000 0.967 15 E HN 0.247 nan 8.360 nan 0.000 0.435 16 P HA -0.066 nan 4.420 nan 0.000 0.265 16 P C -0.320 176.991 177.300 0.017 0.000 1.187 16 P CA 0.098 63.217 63.100 0.030 0.000 0.766 16 P CB 1.234 32.954 31.700 0.033 0.000 0.820 17 A N 2.914 125.738 122.820 0.007 0.000 1.930 17 A HA 0.286 4.607 4.320 0.000 0.000 0.217 17 A C 1.167 178.755 177.584 0.007 0.000 1.175 17 A CA 1.478 53.517 52.037 0.004 0.000 0.627 17 A CB -1.307 17.689 19.000 -0.006 0.000 0.815 17 A HN 1.036 nan 8.150 nan 0.000 0.443 18 G N -1.147 107.657 108.800 0.007 0.000 2.663 18 G HA2 0.089 4.049 3.960 0.000 0.000 0.686 18 G HA3 0.089 4.049 3.960 0.000 0.000 0.686 18 G C -2.459 172.451 174.900 0.015 0.000 1.246 18 G CA -0.446 44.665 45.100 0.018 0.000 0.795 18 G HN 0.541 nan 8.290 nan 0.000 0.627 19 P HA 0.201 nan 4.420 nan 0.000 0.267 19 P C 1.004 178.318 177.300 0.022 0.000 1.200 19 P CA 0.808 63.926 63.100 0.031 0.000 0.772 19 P CB 0.948 32.674 31.700 0.043 0.000 0.855 20 T N -2.348 112.218 114.554 0.020 0.000 3.034 20 T HA 0.094 4.444 4.350 0.000 0.000 0.248 20 T C 0.832 175.545 174.700 0.022 0.000 1.040 20 T CA 0.161 62.272 62.100 0.018 0.000 1.107 20 T CB -0.152 68.723 68.868 0.013 0.000 0.932 20 T HN 0.325 nan 8.240 nan 0.000 0.474 21 N N 1.445 120.160 118.700 0.025 0.000 2.610 21 N HA 0.250 4.990 4.740 0.000 0.000 0.307 21 N C -0.851 174.675 175.510 0.027 0.000 1.813 21 N CA -0.232 52.833 53.050 0.026 0.000 0.901 21 N CB 1.254 39.757 38.487 0.027 0.000 1.354 21 N HN 0.493 nan 8.380 nan 0.000 0.491 22 K N 0.927 121.343 120.400 0.026 0.000 2.448 22 K HA 0.217 4.537 4.320 0.000 0.000 0.278 22 K C -0.547 176.063 176.600 0.017 0.000 1.009 22 K CA 0.182 56.482 56.287 0.022 0.000 0.995 22 K CB 0.709 33.222 32.500 0.021 0.000 0.917 22 K HN -0.182 nan 8.250 nan 0.000 0.481 23 V N 3.428 123.348 119.914 0.011 0.000 2.656 23 V HA 0.288 4.408 4.120 0.000 0.000 0.307 23 V C -0.548 175.542 176.094 -0.008 0.000 1.051 23 V CA -0.782 61.522 62.300 0.006 0.000 0.893 23 V CB 2.193 34.021 31.823 0.009 0.000 0.999 23 V HN 0.885 nan 8.190 nan 0.000 0.426 24 T N 3.708 118.255 114.554 -0.012 0.000 2.856 24 T HA 0.634 4.984 4.350 0.000 0.000 0.283 24 T C -0.680 174.001 174.700 -0.031 0.000 1.008 24 T CA -0.403 61.677 62.100 -0.032 0.000 0.997 24 T CB 1.774 70.619 68.868 -0.038 0.000 0.992 24 T HN 0.353 nan 8.240 nan 0.000 0.454 25 V N 3.674 123.561 119.914 -0.045 0.000 2.376 25 V HA 0.353 4.473 4.120 0.000 0.000 0.287 25 V C -0.160 175.901 176.094 -0.055 0.000 1.015 25 V CA -0.810 61.468 62.300 -0.037 0.000 0.834 25 V CB 1.639 33.445 31.823 -0.028 0.000 1.001 25 V HN 0.714 nan 8.190 nan 0.000 0.428 26 V N 4.274 124.162 119.914 -0.042 0.000 2.385 26 V HA 0.781 4.901 4.120 0.000 0.000 0.269 26 V C 0.764 176.849 176.094 -0.016 0.000 1.043 26 V CA 0.475 62.753 62.300 -0.038 0.000 0.906 26 V CB 0.658 32.476 31.823 -0.008 0.000 0.995 26 V HN 1.266 nan 8.190 nan 0.000 0.467 27 G N 3.755 112.545 108.800 -0.018 0.000 3.383 27 G HA2 -0.022 3.938 3.960 0.000 0.000 0.685 27 G HA3 -0.022 3.938 3.960 0.000 0.000 0.685 27 G C -0.415 174.471 174.900 -0.023 0.000 1.104 27 G CA -0.394 44.702 45.100 -0.005 0.000 0.957 27 G HN 1.637 nan 8.290 nan 0.000 0.461 28 V N 1.662 121.557 119.914 -0.032 0.000 3.063 28 V HA 0.710 4.830 4.120 0.000 0.000 0.379 28 V C 1.330 177.391 176.094 -0.054 0.000 1.310 28 V CA 0.651 62.926 62.300 -0.043 0.000 1.333 28 V CB -0.050 31.745 31.823 -0.047 0.000 1.331 28 V HN 1.549 nan 8.190 nan 0.000 0.527 29 G N -0.359 108.409 108.800 -0.053 0.000 2.553 29 G HA2 0.325 4.285 3.960 0.000 0.000 0.278 29 G HA3 0.325 4.285 3.960 0.000 0.000 0.278 29 G C 0.818 175.651 174.900 -0.111 0.000 1.349 29 G CA -0.454 44.600 45.100 -0.077 0.000 1.037 29 G HN 0.123 nan 8.290 nan 0.000 0.508 30 M N -0.762 118.739 119.600 -0.166 0.000 2.106 30 M HA -0.132 4.348 4.480 0.000 0.000 0.259 30 M C 2.726 178.919 176.300 -0.179 0.000 1.068 30 M CA 1.083 56.242 55.300 -0.235 0.000 1.100 30 M CB -1.243 31.146 32.600 -0.353 0.000 1.351 30 M HN 0.261 nan 8.290 nan 0.000 0.404 31 V N 0.127 119.981 119.914 -0.099 0.000 2.295 31 V HA -0.186 3.934 4.120 0.000 0.000 0.246 31 V C 2.681 178.744 176.094 -0.050 0.000 1.049 31 V CA 2.116 64.377 62.300 -0.064 0.000 1.024 31 V CB -1.662 30.150 31.823 -0.019 0.000 0.648 31 V HN 0.575 nan 8.190 nan 0.000 0.447 32 G N -0.461 108.314 108.800 -0.043 0.000 2.446 32 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 32 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 32 G C 1.524 176.407 174.900 -0.030 0.000 1.168 32 G CA 1.159 46.241 45.100 -0.030 0.000 0.771 32 G HN 0.313 nan 8.290 nan 0.000 0.551 33 M N 1.123 120.693 119.600 -0.050 0.000 2.229 33 M HA 0.099 4.579 4.480 0.000 0.000 0.264 33 M C 2.959 179.261 176.300 0.003 0.000 1.063 33 M CA 1.040 56.321 55.300 -0.031 0.000 1.114 33 M CB -1.207 31.361 32.600 -0.053 0.000 1.387 33 M HN 0.329 nan 8.290 nan 0.000 0.420 34 A N -0.018 122.774 122.820 -0.048 0.000 1.930 34 A HA 0.052 4.372 4.320 0.000 0.000 0.217 34 A C 2.420 180.064 177.584 0.100 0.000 1.175 34 A CA 1.892 53.948 52.037 0.032 0.000 0.627 34 A CB -0.760 18.173 19.000 -0.112 0.000 0.815 34 A HN 0.455 nan 8.150 nan 0.000 0.443 35 A N -0.088 122.758 122.820 0.045 0.000 1.873 35 A HA 0.231 4.551 4.320 0.000 0.000 0.215 35 A C 2.520 180.134 177.584 0.050 0.000 1.186 35 A CA 1.898 53.963 52.037 0.048 0.000 0.616 35 A CB -1.070 17.944 19.000 0.023 0.000 0.823 35 A HN 1.006 nan 8.150 nan 0.000 0.442 36 A N -0.180 122.662 122.820 0.037 0.000 1.883 36 A HA -0.123 4.197 4.320 0.000 0.000 0.217 36 A C 2.115 179.733 177.584 0.056 0.000 1.186 36 A CA 1.686 53.743 52.037 0.033 0.000 0.624 36 A CB -0.546 18.463 19.000 0.016 0.000 0.822 36 A HN 0.435 nan 8.150 nan 0.000 0.444 37 I N 0.180 120.801 120.570 0.086 0.000 2.361 37 I HA -0.140 4.030 4.170 0.000 0.000 0.251 37 I C 2.233 178.411 176.117 0.102 0.000 1.133 37 I CA 1.795 63.161 61.300 0.110 0.000 1.413 37 I CB -0.792 37.315 38.000 0.179 0.000 1.073 37 I HN 0.266 nan 8.210 nan 0.000 0.424 38 S N 0.724 116.490 115.700 0.110 0.000 2.387 38 S HA -0.022 4.448 4.470 0.000 0.000 0.226 38 S C 2.013 176.653 174.600 0.065 0.000 1.026 38 S CA 0.848 59.103 58.200 0.091 0.000 0.972 38 S CB -0.027 63.234 63.200 0.101 0.000 0.814 38 S HN 0.397 nan 8.310 nan 0.000 0.477 39 I N 1.151 121.755 120.570 0.057 0.000 2.315 39 I HA -0.143 4.027 4.170 0.000 0.000 0.248 39 I C 1.955 178.099 176.117 0.045 0.000 1.117 39 I CA 0.982 62.309 61.300 0.045 0.000 1.404 39 I CB -0.231 37.790 38.000 0.035 0.000 1.071 39 I HN 0.240 nan 8.210 nan 0.000 0.419 40 L N 0.010 121.263 121.223 0.049 0.000 2.044 40 L HA -0.189 4.151 4.340 0.000 0.000 0.205 40 L C 2.446 179.349 176.870 0.055 0.000 1.075 40 L CA 1.246 56.116 54.840 0.050 0.000 0.747 40 L CB -0.430 41.661 42.059 0.053 0.000 0.903 40 L HN 0.222 nan 8.230 nan 0.000 0.435 41 L N -0.318 120.939 121.223 0.057 0.000 2.191 41 L HA -0.189 4.151 4.340 0.000 0.000 0.212 41 L C 1.806 178.703 176.870 0.045 0.000 1.103 41 L CA 1.204 56.075 54.840 0.051 0.000 0.769 41 L CB -0.283 41.801 42.059 0.042 0.000 0.908 41 L HN 0.213 nan 8.230 nan 0.000 0.438 42 K N -0.429 119.998 120.400 0.045 0.000 2.446 42 K HA 0.042 4.362 4.320 0.000 0.000 0.203 42 K C -0.457 176.168 176.600 0.041 0.000 1.027 42 K CA -0.134 56.178 56.287 0.042 0.000 1.166 42 K CB 0.226 32.752 32.500 0.043 0.000 0.869 42 K HN 0.106 nan 8.250 nan 0.000 0.504 43 D N 1.271 121.697 120.400 0.043 0.000 2.704 43 D HA -0.211 4.429 4.640 0.000 0.000 0.232 43 D C 0.464 176.787 176.300 0.039 0.000 1.183 43 D CA 0.715 54.740 54.000 0.042 0.000 0.647 43 D CB -1.031 39.793 40.800 0.040 0.000 1.013 43 D HN 0.348 nan 8.370 nan 0.000 0.415 44 L N -1.386 119.860 121.223 0.038 0.000 2.416 44 L HA 0.059 4.399 4.340 0.000 0.000 0.216 44 L C 1.425 178.315 176.870 0.033 0.000 1.098 44 L CA 0.719 55.581 54.840 0.035 0.000 0.840 44 L CB 0.338 42.417 42.059 0.035 0.000 0.981 44 L HN 0.057 nan 8.230 nan 0.000 0.462 45 T N -0.747 113.827 114.554 0.034 0.000 2.893 45 T HA 0.181 4.531 4.350 0.000 0.000 0.291 45 T C 0.044 174.769 174.700 0.042 0.000 1.028 45 T CA -0.675 61.446 62.100 0.034 0.000 0.995 45 T CB 1.664 70.549 68.868 0.028 0.000 1.051 45 T HN 0.238 nan 8.240 nan 0.000 0.470 46 D N 2.221 122.650 120.400 0.047 0.000 2.339 46 D HA 0.112 4.752 4.640 0.000 0.000 0.217 46 D C 0.346 176.703 176.300 0.094 0.000 1.050 46 D CA 0.094 54.137 54.000 0.071 0.000 0.856 46 D CB 0.564 41.398 40.800 0.057 0.000 0.922 46 D HN 0.656 nan 8.370 nan 0.000 0.518 47 E N -0.085 120.148 120.200 0.057 0.000 2.406 47 E HA 0.302 4.652 4.350 0.000 0.000 0.297 47 E C -2.155 174.451 176.600 0.010 0.000 0.917 47 E CA -0.717 55.705 56.400 0.037 0.000 0.795 47 E CB 1.484 31.213 29.700 0.049 0.000 1.285 47 E HN 0.027 nan 8.360 nan 0.000 0.400 48 L N 3.896 125.114 121.223 -0.008 0.000 2.305 48 L HA 0.808 5.148 4.340 0.000 0.000 0.284 48 L C -1.153 175.694 176.870 -0.039 0.000 1.013 48 L CA -0.203 54.627 54.840 -0.017 0.000 0.819 48 L CB 1.355 43.407 42.059 -0.012 0.000 1.227 48 L HN 0.571 nan 8.230 nan 0.000 0.417 49 A N 6.461 129.253 122.820 -0.047 0.000 2.304 49 A HA 0.801 5.121 4.320 0.000 0.000 0.323 49 A C -1.140 176.392 177.584 -0.087 0.000 1.195 49 A CA -0.549 51.443 52.037 -0.075 0.000 0.826 49 A CB 0.631 19.581 19.000 -0.084 0.000 1.184 49 A HN 0.726 nan 8.150 nan 0.000 0.496 50 L N 2.728 123.889 121.223 -0.104 0.000 2.362 50 L HA 0.793 5.133 4.340 0.000 0.000 0.271 50 L C -0.551 176.227 176.870 -0.153 0.000 1.002 50 L CA -1.061 53.714 54.840 -0.108 0.000 0.818 50 L CB 2.037 44.047 42.059 -0.081 0.000 1.298 50 L HN 0.644 nan 8.230 nan 0.000 0.420 51 V N -1.692 118.119 119.914 -0.171 0.000 2.971 51 V HA 0.805 4.925 4.120 0.000 0.000 0.309 51 V C -1.476 174.544 176.094 -0.123 0.000 1.130 51 V CA -0.396 61.769 62.300 -0.225 0.000 0.964 51 V CB 2.369 33.890 31.823 -0.504 0.000 1.029 51 V HN 0.843 nan 8.190 nan 0.000 0.427 52 D N 0.929 121.286 120.400 -0.072 0.000 2.720 52 D HA 0.260 4.900 4.640 0.000 0.000 0.239 52 D C 0.498 176.812 176.300 0.024 0.000 1.218 52 D CA 0.248 54.244 54.000 -0.006 0.000 0.748 52 D CB 2.578 43.365 40.800 -0.021 0.000 1.387 52 D HN 0.899 nan 8.370 nan 0.000 0.438 53 V N 0.267 120.211 119.914 0.050 0.000 2.548 53 V HA 0.095 4.215 4.120 0.000 0.000 0.249 53 V C 1.479 177.579 176.094 0.011 0.000 1.055 53 V CA 0.881 63.206 62.300 0.041 0.000 1.065 53 V CB -0.607 31.234 31.823 0.031 0.000 0.681 53 V HN 0.489 nan 8.190 nan 0.000 0.462 54 M N 1.438 121.039 119.600 0.002 0.000 2.821 54 M HA 0.169 4.649 4.480 0.000 0.000 0.305 54 M C 1.272 177.563 176.300 -0.015 0.000 1.466 54 M CA 0.269 55.564 55.300 -0.009 0.000 1.526 54 M CB 0.257 32.849 32.600 -0.013 0.000 1.321 54 M HN 0.385 nan 8.290 nan 0.000 0.492 55 E N 1.504 121.697 120.200 -0.013 0.000 2.070 55 E HA -0.238 4.112 4.350 0.000 0.000 0.197 55 E C 0.948 177.535 176.600 -0.023 0.000 1.004 55 E CA 1.606 57.995 56.400 -0.017 0.000 0.805 55 E CB 0.306 29.998 29.700 -0.013 0.000 0.744 55 E HN 0.678 nan 8.360 nan 0.000 0.451 56 D N 0.156 120.544 120.400 -0.020 0.000 2.084 56 D HA -0.166 4.474 4.640 0.000 0.000 0.194 56 D C 1.842 178.126 176.300 -0.026 0.000 0.990 56 D CA 1.030 55.017 54.000 -0.021 0.000 0.826 56 D CB -0.238 40.552 40.800 -0.017 0.000 0.971 56 D HN 0.069 nan 8.370 nan 0.000 0.453 57 K N 0.212 120.596 120.400 -0.027 0.000 2.074 57 K HA -0.180 4.140 4.320 0.000 0.000 0.209 57 K C 2.171 178.748 176.600 -0.038 0.000 1.048 57 K CA 0.818 57.086 56.287 -0.032 0.000 0.926 57 K CB -0.237 32.243 32.500 -0.034 0.000 0.713 57 K HN 0.027 nan 8.250 nan 0.000 0.444 58 L N 1.613 122.813 121.223 -0.038 0.000 2.017 58 L HA -0.170 4.170 4.340 0.000 0.000 0.208 58 L C 2.248 179.086 176.870 -0.052 0.000 1.073 58 L CA 1.901 56.713 54.840 -0.047 0.000 0.745 58 L CB -0.462 41.569 42.059 -0.048 0.000 0.894 58 L HN 0.096 nan 8.230 nan 0.000 0.432 59 K N -0.925 119.446 120.400 -0.048 0.000 2.147 59 K HA -0.099 4.221 4.320 0.000 0.000 0.205 59 K C 1.918 178.482 176.600 -0.059 0.000 1.049 59 K CA 1.224 57.479 56.287 -0.053 0.000 0.936 59 K CB -0.461 32.014 32.500 -0.042 0.000 0.722 59 K HN 0.523 nan 8.250 nan 0.000 0.446 60 G N 0.676 109.448 108.800 -0.048 0.000 2.403 60 G HA2 -0.175 3.786 3.960 0.000 0.000 0.216 60 G HA3 -0.175 3.786 3.960 0.000 0.000 0.216 60 G C 1.215 176.082 174.900 -0.055 0.000 1.154 60 G CA 0.249 45.321 45.100 -0.046 0.000 0.784 60 G HN 0.242 nan 8.290 nan 0.000 0.538 61 E N 1.050 121.220 120.200 -0.051 0.000 2.046 61 E HA -0.030 4.320 4.350 0.000 0.000 0.190 61 E C 2.963 179.526 176.600 -0.062 0.000 0.982 61 E CA 0.993 57.365 56.400 -0.046 0.000 0.800 61 E CB -0.553 29.122 29.700 -0.042 0.000 0.756 61 E HN 0.325 nan 8.360 nan 0.000 0.449 62 A N 1.628 124.403 122.820 -0.074 0.000 1.883 62 A HA -0.188 4.132 4.320 0.000 0.000 0.217 62 A C 2.273 179.777 177.584 -0.134 0.000 1.186 62 A CA 1.893 53.878 52.037 -0.088 0.000 0.624 62 A CB -0.615 18.334 19.000 -0.086 0.000 0.822 62 A HN 0.252 nan 8.150 nan 0.000 0.444 63 M N -0.723 118.777 119.600 -0.167 0.000 2.080 63 M HA -0.204 4.276 4.480 0.000 0.000 0.260 63 M C 1.859 177.894 176.300 -0.441 0.000 1.068 63 M CA 2.496 57.608 55.300 -0.312 0.000 1.109 63 M CB -0.283 32.173 32.600 -0.240 0.000 1.342 63 M HN 0.443 nan 8.290 nan 0.000 0.405 64 D N 0.245 120.519 120.400 -0.211 0.000 2.123 64 D HA -0.163 4.477 4.640 0.000 0.000 0.196 64 D C 1.970 178.241 176.300 -0.049 0.000 0.992 64 D CA 1.425 55.370 54.000 -0.091 0.000 0.833 64 D CB -0.243 40.550 40.800 -0.011 0.000 0.954 64 D HN 0.433 nan 8.370 nan 0.000 0.455 65 L N -0.046 121.145 121.223 -0.054 0.000 2.056 65 L HA -0.152 4.188 4.340 0.000 0.000 0.207 65 L C 2.615 179.480 176.870 -0.010 0.000 1.078 65 L CA 0.966 55.801 54.840 -0.007 0.000 0.749 65 L CB -0.476 41.577 42.059 -0.011 0.000 0.901 65 L HN 0.095 nan 8.230 nan 0.000 0.433 66 Q N -0.770 118.980 119.800 -0.082 0.000 2.226 66 Q HA -0.214 4.126 4.340 0.000 0.000 0.204 66 Q C 1.858 177.877 176.000 0.032 0.000 0.975 66 Q CA 1.344 57.110 55.803 -0.062 0.000 0.866 66 Q CB -0.258 28.409 28.738 -0.118 0.000 0.915 66 Q HN 0.651 nan 8.270 nan 0.000 0.440 67 H N -1.133 117.943 119.070 0.011 0.000 2.545 67 H HA -0.011 4.545 4.556 0.000 0.000 0.282 67 H C 1.673 177.025 175.328 0.040 0.000 1.020 67 H CA 0.251 56.309 56.048 0.018 0.000 1.243 67 H CB 0.242 30.025 29.762 0.034 0.000 1.377 67 H HN 0.313 nan 8.280 nan 0.000 0.581 68 G N -0.923 107.990 108.800 0.188 0.000 3.233 68 G HA2 -0.048 3.912 3.960 0.000 0.000 0.234 68 G HA3 -0.048 3.912 3.960 0.000 0.000 0.234 68 G C 1.304 176.249 174.900 0.075 0.000 1.137 68 G CA -0.096 45.148 45.100 0.240 0.000 0.763 68 G HN 0.173 nan 8.290 nan 0.000 0.549 69 S N 0.684 116.381 115.700 -0.006 0.000 2.389 69 S HA -0.232 4.238 4.470 0.000 0.000 0.231 69 S C 2.198 176.711 174.600 -0.144 0.000 1.052 69 S CA 1.463 59.632 58.200 -0.052 0.000 1.053 69 S CB -0.249 62.922 63.200 -0.049 0.000 0.886 69 S HN 0.371 nan 8.310 nan 0.000 0.456 70 L N 0.963 121.980 121.223 -0.344 0.000 2.129 70 L HA -0.052 4.289 4.340 0.000 0.000 0.212 70 L C 1.270 177.868 176.870 -0.454 0.000 1.087 70 L CA 1.762 56.308 54.840 -0.490 0.000 0.757 70 L CB -0.664 40.926 42.059 -0.782 0.000 0.896 70 L HN 0.349 nan 8.230 nan 0.000 0.434 71 F N -0.932 119.031 119.950 0.021 0.000 2.692 71 F HA 0.290 4.817 4.527 0.000 0.000 0.303 71 F C 0.422 176.234 175.800 0.020 0.000 1.114 71 F CA -0.429 57.583 58.000 0.019 0.000 1.361 71 F CB -0.185 38.826 39.000 0.017 0.000 1.063 71 F HN -0.107 nan 8.300 nan 0.000 0.550 72 L N -0.227 121.058 121.223 0.103 0.000 2.309 72 L HA 0.461 4.801 4.340 0.000 0.000 0.261 72 L C 0.266 177.166 176.870 0.050 0.000 1.021 72 L CA -0.975 53.915 54.840 0.084 0.000 0.823 72 L CB 2.259 44.364 42.059 0.075 0.000 1.366 72 L HN -0.183 nan 8.230 nan 0.000 0.423 73 K N 0.589 121.020 120.400 0.052 0.000 2.981 73 K HA 0.273 4.593 4.320 0.000 0.000 0.213 73 K C -0.817 175.814 176.600 0.053 0.000 1.154 73 K CA -0.100 56.215 56.287 0.047 0.000 1.111 73 K CB 0.667 33.193 32.500 0.044 0.000 0.975 73 K HN 0.494 nan 8.250 nan 0.000 0.462 74 T N 0.099 114.684 114.554 0.053 0.000 2.770 74 T HA 0.048 4.398 4.350 0.000 0.000 0.283 74 T C 0.706 175.452 174.700 0.077 0.000 0.988 74 T CA -0.467 61.669 62.100 0.060 0.000 0.957 74 T CB 1.235 70.126 68.868 0.037 0.000 0.930 74 T HN 0.330 nan 8.240 nan 0.000 0.443 75 H N 4.195 123.267 119.070 0.003 0.000 2.265 75 H HA -0.074 4.482 4.556 0.000 0.000 0.295 75 H C 0.709 176.034 175.328 -0.005 0.000 1.084 75 H CA 1.936 57.984 56.048 -0.001 0.000 1.261 75 H CB 0.280 30.043 29.762 0.001 0.000 1.360 75 H HN 0.652 nan 8.280 nan 0.000 0.487 76 K N -0.859 119.407 120.400 -0.224 0.000 2.551 76 K HA 0.443 4.763 4.320 0.000 0.000 0.269 76 K C -1.623 174.905 176.600 -0.120 0.000 0.949 76 K CA -0.778 55.346 56.287 -0.272 0.000 0.849 76 K CB 1.706 33.952 32.500 -0.423 0.000 1.411 76 K HN 0.087 nan 8.250 nan 0.000 0.432 77 I N 2.837 123.343 120.570 -0.107 0.000 2.411 77 I HA 0.280 4.450 4.170 0.000 0.000 0.284 77 I C -0.539 175.527 176.117 -0.085 0.000 1.012 77 I CA -1.145 60.110 61.300 -0.075 0.000 1.119 77 I CB 1.885 39.849 38.000 -0.061 0.000 1.261 77 I HN 0.560 nan 8.210 nan 0.000 0.448 78 V N 3.136 123.002 119.914 -0.080 0.000 2.769 78 V HA 1.026 5.146 4.120 0.000 0.000 0.312 78 V C -0.225 175.814 176.094 -0.091 0.000 1.058 78 V CA -0.443 61.806 62.300 -0.086 0.000 0.952 78 V CB 1.692 33.464 31.823 -0.086 0.000 1.019 78 V HN 0.769 nan 8.190 nan 0.000 0.445 79 A N 2.247 125.011 122.820 -0.093 0.000 2.549 79 A HA 0.905 5.225 4.320 0.000 0.000 0.297 79 A C -1.129 176.396 177.584 -0.099 0.000 1.061 79 A CA -0.242 51.735 52.037 -0.100 0.000 0.690 79 A CB 1.936 20.884 19.000 -0.087 0.000 1.287 79 A HN 1.244 nan 8.150 nan 0.000 0.402 80 D N -0.807 119.524 120.400 -0.114 0.000 2.783 80 D HA 0.246 4.886 4.640 0.000 0.000 0.253 80 D C 0.602 176.841 176.300 -0.102 0.000 1.206 80 D CA 0.049 53.992 54.000 -0.096 0.000 0.740 80 D CB 0.923 41.665 40.800 -0.096 0.000 1.313 80 D HN 0.465 nan 8.370 nan 0.000 0.427 81 K N 0.373 120.746 120.400 -0.045 0.000 2.296 81 K HA 0.056 4.376 4.320 0.000 0.000 0.200 81 K C 0.301 176.944 176.600 0.072 0.000 1.048 81 K CA 0.355 56.648 56.287 0.011 0.000 0.966 81 K CB 0.130 32.651 32.500 0.036 0.000 0.754 81 K HN 0.262 nan 8.250 nan 0.000 0.466 82 D N 0.423 120.840 120.400 0.029 0.000 2.277 82 D HA 0.026 4.666 4.640 0.000 0.000 0.249 82 D C 0.024 176.316 176.300 -0.014 0.000 1.134 82 D CA -0.567 53.480 54.000 0.078 0.000 0.863 82 D CB 0.606 41.418 40.800 0.020 0.000 1.143 82 D HN 0.123 nan 8.370 nan 0.000 0.458 83 Y N 1.550 121.817 120.300 -0.056 0.000 2.639 83 Y HA -0.166 4.384 4.550 0.000 0.000 0.297 83 Y C 2.496 178.096 175.900 -0.500 0.000 1.151 83 Y CA 0.893 58.923 58.100 -0.117 0.000 1.335 83 Y CB 0.100 38.591 38.460 0.051 0.000 0.994 83 Y HN 0.459 nan 8.280 nan 0.000 0.548 84 S N -1.399 113.869 115.700 -0.719 0.000 2.442 84 S HA -0.162 4.308 4.470 0.000 0.000 0.236 84 S C 1.965 176.224 174.600 -0.569 0.000 1.007 84 S CA 0.990 58.434 58.200 -1.260 0.000 0.965 84 S CB -0.851 61.915 63.200 -0.724 0.000 0.773 84 S HN 0.314 nan 8.310 nan 0.000 0.504 85 V N 3.059 122.765 119.914 -0.347 0.000 2.913 85 V HA -0.053 4.067 4.120 0.000 0.000 0.260 85 V C 2.400 178.387 176.094 -0.179 0.000 1.098 85 V CA 1.920 64.089 62.300 -0.219 0.000 1.121 85 V CB -0.884 30.829 31.823 -0.184 0.000 0.714 85 V HN 0.902 nan 8.190 nan 0.000 0.487 86 T N -1.734 112.707 114.554 -0.188 0.000 3.086 86 T HA 0.414 4.764 4.350 0.000 0.000 0.250 86 T C 0.795 175.488 174.700 -0.012 0.000 1.074 86 T CA 0.416 62.463 62.100 -0.088 0.000 0.988 86 T CB -0.137 68.699 68.868 -0.054 0.000 0.988 86 T HN 0.604 nan 8.240 nan 0.000 0.530 87 A N 2.388 125.188 122.820 -0.033 0.000 2.587 87 A HA 0.259 4.579 4.320 0.000 0.000 0.233 87 A C 0.925 178.540 177.584 0.051 0.000 1.049 87 A CA 0.036 52.112 52.037 0.064 0.000 0.754 87 A CB -0.520 18.506 19.000 0.044 0.000 0.977 87 A HN 0.622 nan 8.150 nan 0.000 0.509 88 N N 0.202 118.945 118.700 0.072 0.000 2.740 88 N HA -0.138 4.602 4.740 0.000 0.000 0.248 88 N C -0.353 175.180 175.510 0.038 0.000 1.062 88 N CA 1.267 54.347 53.050 0.050 0.000 0.704 88 N CB -1.648 36.864 38.487 0.041 0.000 0.968 88 N HN 0.598 nan 8.380 nan 0.000 0.547 89 S N 0.140 115.863 115.700 0.040 0.000 2.565 89 S HA 0.247 4.717 4.470 0.000 0.000 0.274 89 S C 1.483 176.101 174.600 0.030 0.000 1.309 89 S CA -0.611 57.606 58.200 0.029 0.000 1.043 89 S CB 1.869 65.085 63.200 0.026 0.000 0.939 89 S HN 0.090 nan 8.310 nan 0.000 0.504 90 K N 1.110 121.526 120.400 0.027 0.000 2.137 90 K HA 0.199 4.519 4.320 0.000 0.000 0.202 90 K C 0.211 176.828 176.600 0.027 0.000 1.052 90 K CA 0.731 57.035 56.287 0.028 0.000 0.961 90 K CB 0.096 32.612 32.500 0.026 0.000 0.741 90 K HN 0.401 nan 8.250 nan 0.000 0.452 91 V N 1.350 121.278 119.914 0.023 0.000 2.686 91 V HA 0.294 4.414 4.120 0.000 0.000 0.306 91 V C -0.908 175.195 176.094 0.016 0.000 1.065 91 V CA -0.924 61.389 62.300 0.021 0.000 0.894 91 V CB 2.555 34.389 31.823 0.018 0.000 1.004 91 V HN -0.253 nan 8.190 nan 0.000 0.424 92 V N 5.231 125.154 119.914 0.016 0.000 2.407 92 V HA 0.424 4.544 4.120 0.000 0.000 0.291 92 V C -0.276 175.820 176.094 0.002 0.000 1.018 92 V CA -0.628 61.677 62.300 0.008 0.000 0.842 92 V CB 1.972 33.803 31.823 0.014 0.000 0.996 92 V HN 0.607 nan 8.190 nan 0.000 0.426 93 V N 6.084 125.996 119.914 -0.003 0.000 2.385 93 V HA 0.334 4.454 4.120 0.000 0.000 0.269 93 V C 0.069 176.157 176.094 -0.011 0.000 1.043 93 V CA -0.447 61.852 62.300 -0.002 0.000 0.906 93 V CB 1.597 33.420 31.823 0.000 0.000 0.995 93 V HN 0.599 nan 8.190 nan 0.000 0.467 94 V N 5.067 124.974 119.914 -0.011 0.000 2.333 94 V HA 0.308 4.428 4.120 0.000 0.000 0.274 94 V C 1.076 177.186 176.094 0.026 0.000 1.028 94 V CA 0.288 62.569 62.300 -0.032 0.000 0.851 94 V CB 1.211 32.962 31.823 -0.121 0.000 1.000 94 V HN 1.047 nan 8.190 nan 0.000 0.456 95 T N 1.157 115.727 114.554 0.027 0.000 2.985 95 T HA 0.368 4.718 4.350 0.000 0.000 0.254 95 T C 0.828 175.575 174.700 0.080 0.000 1.021 95 T CA 0.501 62.631 62.100 0.051 0.000 0.957 95 T CB 0.434 69.315 68.868 0.022 0.000 1.047 95 T HN 0.724 nan 8.240 nan 0.000 0.511 96 A N 0.551 123.420 122.820 0.082 0.000 2.448 96 A HA 0.698 5.018 4.320 0.000 0.000 0.239 96 A C 0.823 178.539 177.584 0.220 0.000 1.080 96 A CA 0.304 52.412 52.037 0.119 0.000 0.779 96 A CB -0.439 18.621 19.000 0.100 0.000 1.026 96 A HN 1.155 nan 8.150 nan 0.000 0.499 97 G N -1.853 107.060 108.800 0.188 0.000 2.451 97 G HA2 0.668 4.628 3.960 0.000 0.000 0.292 97 G HA3 0.668 4.628 3.960 0.000 0.000 0.292 97 G C -0.726 174.241 174.900 0.112 0.000 1.427 97 G CA -0.042 45.167 45.100 0.183 0.000 0.792 97 G HN 1.707 nan 8.290 nan 0.000 0.498 98 A N 0.586 123.450 122.820 0.074 0.000 2.331 98 A HA 0.684 5.004 4.320 0.000 0.000 0.283 98 A C 0.764 178.369 177.584 0.036 0.000 1.142 98 A CA -0.541 51.525 52.037 0.047 0.000 0.812 98 A CB 0.375 19.390 19.000 0.026 0.000 1.074 98 A HN 1.104 nan 8.150 nan 0.000 0.497 99 R N 3.527 124.045 120.500 0.030 0.000 2.296 99 R HA 0.130 4.471 4.340 0.000 0.000 0.323 99 R C -0.514 175.797 176.300 0.019 0.000 1.067 99 R CA 0.085 56.199 56.100 0.024 0.000 0.946 99 R CB -0.309 30.003 30.300 0.019 0.000 0.991 99 R HN 0.797 nan 8.270 nan 0.000 0.448 100 Q N 2.083 121.895 119.800 0.020 0.000 2.539 100 Q HA -0.042 4.298 4.340 0.000 0.000 0.268 100 Q C -0.180 175.828 176.000 0.013 0.000 1.109 100 Q CA 0.657 56.470 55.803 0.016 0.000 0.968 100 Q CB 0.355 29.105 28.738 0.020 0.000 1.309 100 Q HN 0.615 nan 8.270 nan 0.000 0.497 101 Q N -0.185 119.620 119.800 0.009 0.000 2.668 101 Q HA 0.252 4.592 4.340 0.000 0.000 0.298 101 Q C -1.079 174.926 176.000 0.007 0.000 1.071 101 Q CA -0.955 54.853 55.803 0.008 0.000 0.789 101 Q CB 1.425 30.166 28.738 0.004 0.000 1.497 101 Q HN 0.464 nan 8.270 nan 0.000 0.460 102 E N 0.581 120.785 120.200 0.006 0.000 2.417 102 E HA 0.024 4.374 4.350 0.000 0.000 0.261 102 E C -0.033 176.569 176.600 0.003 0.000 1.000 102 E CA 0.556 56.960 56.400 0.006 0.000 0.919 102 E CB 0.264 29.967 29.700 0.005 0.000 0.955 102 E HN 0.796 nan 8.360 nan 0.000 0.455 103 G N 4.835 113.638 108.800 0.003 0.000 2.359 103 G HA2 -0.315 3.646 3.960 0.000 0.000 0.278 103 G HA3 -0.315 3.646 3.960 0.000 0.000 0.278 103 G C 0.116 175.016 174.900 -0.001 0.000 0.872 103 G CA 1.253 46.353 45.100 0.001 0.000 1.185 103 G HN 0.616 nan 8.290 nan 0.000 0.474 104 E N 0.503 120.702 120.200 -0.001 0.000 2.175 104 E HA 0.519 4.869 4.350 0.000 0.000 0.278 104 E C 1.046 177.643 176.600 -0.006 0.000 0.969 104 E CA -0.233 56.165 56.400 -0.003 0.000 0.796 104 E CB 0.783 30.482 29.700 -0.002 0.000 1.104 104 E HN 0.470 nan 8.360 nan 0.000 0.395 105 S N 3.782 119.477 115.700 -0.008 0.000 2.560 105 S HA -0.070 4.400 4.470 0.000 0.000 0.276 105 S C 1.094 175.686 174.600 -0.013 0.000 1.350 105 S CA -0.106 58.087 58.200 -0.011 0.000 1.024 105 S CB 1.294 64.485 63.200 -0.014 0.000 0.864 105 S HN 0.818 nan 8.310 nan 0.000 0.536 106 R N 0.594 121.086 120.500 -0.014 0.000 2.115 106 R HA -0.018 4.322 4.340 0.000 0.000 0.230 106 R C 2.058 178.345 176.300 -0.023 0.000 1.111 106 R CA 0.915 57.006 56.100 -0.015 0.000 0.976 106 R CB -0.340 29.953 30.300 -0.013 0.000 0.870 106 R HN 0.783 nan 8.270 nan 0.000 0.445 107 L N 1.348 122.554 121.223 -0.028 0.000 2.141 107 L HA -0.127 4.213 4.340 0.000 0.000 0.209 107 L C 0.893 177.743 176.870 -0.033 0.000 1.094 107 L CA 1.801 56.619 54.840 -0.037 0.000 0.763 107 L CB -0.857 41.177 42.059 -0.042 0.000 0.908 107 L HN 0.255 nan 8.230 nan 0.000 0.437 108 N N 0.145 118.829 118.700 -0.026 0.000 2.216 108 N HA -0.148 4.592 4.740 0.000 0.000 0.183 108 N C 1.777 177.274 175.510 -0.022 0.000 1.017 108 N CA 0.964 54.001 53.050 -0.022 0.000 0.861 108 N CB -0.329 38.148 38.487 -0.016 0.000 0.986 108 N HN 0.260 nan 8.380 nan 0.000 0.428 109 L N 1.100 122.311 121.223 -0.021 0.000 2.017 109 L HA -0.040 4.300 4.340 0.000 0.000 0.208 109 L C 1.946 178.795 176.870 -0.036 0.000 1.073 109 L CA 1.367 56.195 54.840 -0.020 0.000 0.745 109 L CB -0.757 41.294 42.059 -0.013 0.000 0.894 109 L HN -0.122 nan 8.230 nan 0.000 0.432 110 V N -0.308 119.580 119.914 -0.043 0.000 2.343 110 V HA -0.308 3.812 4.120 0.000 0.000 0.247 110 V C 2.644 178.692 176.094 -0.075 0.000 1.051 110 V CA 1.878 64.138 62.300 -0.067 0.000 1.036 110 V CB -0.752 31.038 31.823 -0.055 0.000 0.654 110 V HN 0.578 nan 8.190 nan 0.000 0.451 111 Q N 0.169 119.938 119.800 -0.052 0.000 2.170 111 Q HA -0.188 4.152 4.340 0.000 0.000 0.203 111 Q C 2.229 178.208 176.000 -0.036 0.000 0.976 111 Q CA 1.731 57.508 55.803 -0.043 0.000 0.858 111 Q CB -0.312 28.407 28.738 -0.032 0.000 0.907 111 Q HN 0.522 nan 8.270 nan 0.000 0.433 112 R N -0.373 120.109 120.500 -0.030 0.000 2.075 112 R HA -0.028 4.312 4.340 0.000 0.000 0.232 112 R C 1.940 178.232 176.300 -0.013 0.000 1.126 112 R CA 1.547 57.639 56.100 -0.014 0.000 0.963 112 R CB -0.100 30.195 30.300 -0.008 0.000 0.858 112 R HN 0.360 nan 8.270 nan 0.000 0.435 113 N N -0.253 118.415 118.700 -0.055 0.000 2.120 113 N HA -0.140 4.600 4.740 0.000 0.000 0.188 113 N C 1.747 177.163 175.510 -0.156 0.000 1.024 113 N CA 1.439 54.424 53.050 -0.109 0.000 0.852 113 N CB -0.081 38.269 38.487 -0.228 0.000 1.003 113 N HN 0.051 nan 8.380 nan 0.000 0.424 114 V N 2.461 122.282 119.914 -0.155 0.000 2.332 114 V HA -0.218 3.902 4.120 0.000 0.000 0.248 114 V C 1.876 177.991 176.094 0.034 0.000 1.055 114 V CA 1.407 63.647 62.300 -0.100 0.000 1.038 114 V CB -0.524 31.258 31.823 -0.069 0.000 0.651 114 V HN 0.316 nan 8.190 nan 0.000 0.450 115 N N 0.013 118.734 118.700 0.034 0.000 2.223 115 N HA -0.054 4.686 4.740 0.000 0.000 0.185 115 N C 1.761 177.347 175.510 0.128 0.000 1.016 115 N CA 1.396 54.485 53.050 0.065 0.000 0.863 115 N CB -0.257 38.251 38.487 0.034 0.000 0.983 115 N HN 0.449 nan 8.380 nan 0.000 0.429 116 I N -0.019 120.651 120.570 0.167 0.000 2.252 116 I HA -0.211 3.959 4.170 0.000 0.000 0.245 116 I C 1.500 177.837 176.117 0.366 0.000 1.102 116 I CA 0.861 62.312 61.300 0.250 0.000 1.385 116 I CB -0.190 37.974 38.000 0.273 0.000 1.064 116 I HN -0.066 nan 8.210 nan 0.000 0.414 117 F N 1.332 121.312 119.950 0.050 0.000 2.293 117 F HA -0.123 4.404 4.527 0.000 0.000 0.300 117 F C 2.301 178.103 175.800 0.003 0.000 1.086 117 F CA 1.028 59.042 58.000 0.024 0.000 1.375 117 F CB -0.752 38.248 39.000 -0.000 0.000 1.045 117 F HN -0.051 nan 8.300 nan 0.000 0.516 118 K N -1.177 119.344 120.400 0.202 0.000 2.360 118 K HA -0.184 4.136 4.320 0.000 0.000 0.201 118 K C 1.849 178.501 176.600 0.088 0.000 1.046 118 K CA 0.989 57.338 56.287 0.102 0.000 0.945 118 K CB -0.227 32.324 32.500 0.085 0.000 0.750 118 K HN 0.237 nan 8.250 nan 0.000 0.464 119 F N 0.778 120.707 119.950 -0.035 0.000 2.208 119 F HA 0.081 4.608 4.527 0.000 0.000 0.282 119 F C 1.729 177.400 175.800 -0.214 0.000 1.071 119 F CA 0.457 58.396 58.000 -0.102 0.000 1.228 119 F CB -0.317 38.641 39.000 -0.070 0.000 1.088 119 F HN -0.212 nan 8.300 nan 0.000 0.512 120 I N 0.888 121.314 120.570 -0.241 0.000 2.068 120 I HA -0.391 3.779 4.170 0.000 0.000 0.238 120 I C 2.400 178.230 176.117 -0.478 0.000 1.046 120 I CA 1.485 62.514 61.300 -0.451 0.000 1.306 120 I CB -0.705 37.167 38.000 -0.213 0.000 1.023 120 I HN 0.173 nan 8.210 nan 0.000 0.399 121 I N 1.043 121.426 120.570 -0.312 0.000 2.087 121 I HA -0.220 3.950 4.170 0.000 0.000 0.240 121 I C -0.090 175.887 176.117 -0.234 0.000 1.054 121 I CA 2.164 63.326 61.300 -0.229 0.000 1.311 121 I CB -3.089 34.837 38.000 -0.122 0.000 1.024 121 I HN 0.242 nan 8.210 nan 0.000 0.402 122 P HA -0.133 nan 4.420 nan 0.000 0.220 122 P C 1.289 178.393 177.300 -0.327 0.000 1.148 122 P CA 1.410 64.362 63.100 -0.247 0.000 0.803 122 P CB -0.167 31.407 31.700 -0.211 0.000 0.782 123 N N -0.231 118.163 118.700 -0.509 0.000 2.300 123 N HA 0.023 4.764 4.740 0.000 0.000 0.179 123 N C 1.979 177.359 175.510 -0.215 0.000 1.016 123 N CA 0.614 53.341 53.050 -0.539 0.000 0.876 123 N CB -0.246 37.545 38.487 -1.159 0.000 0.979 123 N HN 0.222 nan 8.380 nan 0.000 0.432 124 I N 1.102 121.564 120.570 -0.180 0.000 2.202 124 I HA -0.192 3.978 4.170 0.000 0.000 0.242 124 I C 1.800 177.925 176.117 0.012 0.000 1.091 124 I CA 0.751 62.083 61.300 0.053 0.000 1.368 124 I CB -0.069 37.943 38.000 0.019 0.000 1.058 124 I HN 0.021 nan 8.210 nan 0.000 0.410 125 I N 0.947 121.472 120.570 -0.075 0.000 2.493 125 I HA -0.246 3.924 4.170 0.000 0.000 0.254 125 I C 2.428 178.475 176.117 -0.117 0.000 1.160 125 I CA 1.345 62.600 61.300 -0.075 0.000 1.445 125 I CB -1.224 36.723 38.000 -0.088 0.000 1.086 125 I HN 0.315 nan 8.210 nan 0.000 0.433 126 K N 0.718 120.990 120.400 -0.214 0.000 2.057 126 K HA -0.192 4.128 4.320 0.000 0.000 0.206 126 K C 1.898 178.242 176.600 -0.425 0.000 1.050 126 K CA 1.624 57.682 56.287 -0.381 0.000 0.935 126 K CB -0.045 32.090 32.500 -0.608 0.000 0.715 126 K HN 0.199 nan 8.250 nan 0.000 0.439 127 Y N -0.430 119.860 120.300 -0.016 0.000 2.478 127 Y HA 0.225 4.775 4.550 0.000 0.000 0.261 127 Y C 0.360 176.262 175.900 0.004 0.000 1.127 127 Y CA -0.098 58.004 58.100 0.003 0.000 1.288 127 Y CB 1.062 39.536 38.460 0.024 0.000 1.084 127 Y HN -0.150 nan 8.280 nan 0.000 0.530 128 S N 1.203 116.969 115.700 0.110 0.000 2.317 128 S HA 0.175 4.646 4.470 0.000 0.000 0.144 128 S C -2.045 172.574 174.600 0.031 0.000 1.660 128 S CA -0.818 57.425 58.200 0.072 0.000 1.273 128 S CB 0.879 64.125 63.200 0.077 0.000 1.330 128 S HN 0.066 nan 8.310 nan 0.000 0.395 129 P HA -0.063 nan 4.420 nan 0.000 0.220 129 P C 0.307 177.615 177.300 0.013 0.000 1.148 129 P CA 1.022 64.121 63.100 -0.002 0.000 0.803 129 P CB 0.113 31.804 31.700 -0.014 0.000 0.782 130 N N -0.203 118.510 118.700 0.022 0.000 2.279 130 N HA 0.061 4.801 4.740 0.000 0.000 0.226 130 N C 0.872 176.402 175.510 0.033 0.000 1.126 130 N CA -0.051 53.016 53.050 0.027 0.000 0.846 130 N CB -0.240 38.262 38.487 0.026 0.000 1.050 130 N HN 0.338 nan 8.380 nan 0.000 0.502 131 C N -0.379 118.942 119.300 0.034 0.000 2.480 131 C HA 0.644 5.104 4.460 0.000 0.000 0.344 131 C C 0.606 175.621 174.990 0.043 0.000 1.380 131 C CA -0.990 58.050 59.018 0.037 0.000 2.386 131 C CB -0.122 27.640 27.740 0.036 0.000 2.210 131 C HN 0.145 nan 8.230 nan 0.000 0.640 132 I N 1.401 121.996 120.570 0.042 0.000 2.418 132 I HA 0.363 4.533 4.170 0.000 0.000 0.287 132 I C -0.548 175.595 176.117 0.043 0.000 1.008 132 I CA -0.300 61.029 61.300 0.049 0.000 1.104 132 I CB 1.390 39.416 38.000 0.045 0.000 1.264 132 I HN 0.584 nan 8.210 nan 0.000 0.438 133 L N 6.695 127.949 121.223 0.053 0.000 2.276 133 L HA 0.400 4.740 4.340 0.000 0.000 0.286 133 L C -0.643 176.255 176.870 0.047 0.000 1.061 133 L CA -0.610 54.255 54.840 0.042 0.000 0.807 133 L CB 1.326 43.411 42.059 0.043 0.000 1.177 133 L HN 0.396 nan 8.230 nan 0.000 0.429 134 L N 5.415 126.657 121.223 0.032 0.000 2.324 134 L HA 0.435 4.775 4.340 0.000 0.000 0.274 134 L C -0.526 176.364 176.870 0.034 0.000 1.012 134 L CA -0.247 54.613 54.840 0.032 0.000 0.859 134 L CB 1.448 43.518 42.059 0.018 0.000 1.224 134 L HN 0.224 nan 8.230 nan 0.000 0.429 135 V N 6.328 126.274 119.914 0.054 0.000 2.461 135 V HA 0.221 4.341 4.120 0.000 0.000 0.275 135 V C 0.828 176.958 176.094 0.059 0.000 1.047 135 V CA -0.185 62.163 62.300 0.081 0.000 0.955 135 V CB 1.303 33.207 31.823 0.135 0.000 0.988 135 V HN 0.665 nan 8.190 nan 0.000 0.471 136 V N 2.575 122.525 119.914 0.060 0.000 3.570 136 V HA 0.056 4.176 4.120 0.000 0.000 0.257 136 V C 1.109 177.229 176.094 0.042 0.000 1.272 136 V CA 0.242 62.557 62.300 0.026 0.000 1.079 136 V CB 0.629 32.463 31.823 0.018 0.000 0.829 136 V HN 0.834 nan 8.190 nan 0.000 0.454 137 S N 1.926 117.691 115.700 0.108 0.000 2.558 137 S HA 0.036 4.506 4.470 0.000 0.000 0.293 137 S C 0.085 174.731 174.600 0.076 0.000 1.292 137 S CA 0.310 58.587 58.200 0.129 0.000 1.063 137 S CB -0.096 63.263 63.200 0.266 0.000 0.831 137 S HN 0.600 nan 8.310 nan 0.000 0.499 138 N N 2.890 121.630 118.700 0.067 0.000 2.473 138 N HA 0.353 5.093 4.740 0.000 0.000 0.291 138 N C -2.608 172.925 175.510 0.038 0.000 1.083 138 N CA -1.546 51.545 53.050 0.068 0.000 0.951 138 N CB 0.753 39.301 38.487 0.102 0.000 1.164 138 N HN 0.398 nan 8.380 nan 0.000 0.480 139 P HA -0.008 nan 4.420 nan 0.000 0.276 139 P C 0.737 178.071 177.300 0.056 0.000 1.264 139 P CA -0.060 63.082 63.100 0.070 0.000 0.769 139 P CB 1.428 33.160 31.700 0.054 0.000 0.840 140 V N 3.785 123.740 119.914 0.068 0.000 2.287 140 V HA -0.255 3.865 4.120 0.000 0.000 0.248 140 V C 1.801 177.931 176.094 0.060 0.000 1.053 140 V CA 2.269 64.588 62.300 0.033 0.000 1.027 140 V CB -0.597 31.189 31.823 -0.062 0.000 0.646 140 V HN 0.477 nan 8.190 nan 0.000 0.447 141 D N -0.199 120.264 120.400 0.104 0.000 2.092 141 D HA -0.170 4.470 4.640 0.000 0.000 0.193 141 D C 2.079 178.452 176.300 0.123 0.000 0.994 141 D CA 1.907 55.993 54.000 0.143 0.000 0.828 141 D CB -0.289 40.608 40.800 0.162 0.000 0.963 141 D HN 0.456 nan 8.370 nan 0.000 0.450 142 I N 0.911 121.536 120.570 0.092 0.000 2.353 142 I HA -0.177 3.993 4.170 0.000 0.000 0.248 142 I C 2.023 178.185 176.117 0.075 0.000 1.119 142 I CA 0.711 62.069 61.300 0.097 0.000 1.417 142 I CB -0.358 37.674 38.000 0.053 0.000 1.078 142 I HN -0.088 nan 8.210 nan 0.000 0.421 143 L N 0.844 122.059 121.223 -0.013 0.000 2.201 143 L HA -0.136 4.204 4.340 0.000 0.000 0.212 143 L C 2.509 179.364 176.870 -0.024 0.000 1.105 143 L CA 1.672 56.447 54.840 -0.109 0.000 0.775 143 L CB -1.288 40.669 42.059 -0.170 0.000 0.913 143 L HN 0.191 nan 8.230 nan 0.000 0.440 144 T N -2.045 112.482 114.554 -0.045 0.000 2.777 144 T HA -0.236 4.114 4.350 0.000 0.000 0.266 144 T C 1.700 176.149 174.700 -0.419 0.000 1.040 144 T CA 1.458 63.458 62.100 -0.167 0.000 1.141 144 T CB -0.401 68.343 68.868 -0.206 0.000 0.868 144 T HN 0.369 nan 8.240 nan 0.000 0.444 145 Y N 2.151 122.091 120.300 -0.601 0.000 2.128 145 Y HA -0.172 4.378 4.550 0.000 0.000 0.284 145 Y C 2.207 178.089 175.900 -0.030 0.000 1.154 145 Y CA 0.815 58.652 58.100 -0.438 0.000 1.149 145 Y CB -0.786 37.651 38.460 -0.038 0.000 0.976 145 Y HN -0.028 nan 8.280 nan 0.000 0.505 146 V N 0.886 120.725 119.914 -0.125 0.000 2.287 146 V HA -0.354 3.766 4.120 0.000 0.000 0.248 146 V C 2.774 178.831 176.094 -0.062 0.000 1.053 146 V CA 2.030 64.227 62.300 -0.172 0.000 1.027 146 V CB -1.705 30.050 31.823 -0.114 0.000 0.646 146 V HN 0.605 nan 8.190 nan 0.000 0.447 147 A N -0.922 121.951 122.820 0.089 0.000 1.908 147 A HA -0.303 4.017 4.320 0.000 0.000 0.218 147 A C 1.963 179.596 177.584 0.082 0.000 1.181 147 A CA 2.160 54.294 52.037 0.163 0.000 0.627 147 A CB -0.954 18.170 19.000 0.206 0.000 0.818 147 A HN 0.759 nan 8.150 nan 0.000 0.445 148 W N 0.924 122.126 121.300 -0.163 0.000 2.358 148 W HA -0.126 4.534 4.660 0.000 0.000 0.303 148 W C 1.931 178.382 176.519 -0.112 0.000 1.208 148 W CA 1.898 59.176 57.345 -0.111 0.000 1.274 148 W CB -0.019 29.381 29.460 -0.099 0.000 1.138 148 W HN 0.094 nan 8.180 nan 0.000 0.515 149 K N 0.345 120.541 120.400 -0.340 0.000 2.001 149 K HA -0.086 4.234 4.320 0.000 0.000 0.208 149 K C 2.120 178.527 176.600 -0.322 0.000 1.048 149 K CA 1.815 57.796 56.287 -0.510 0.000 0.932 149 K CB -1.268 30.931 32.500 -0.501 0.000 0.715 149 K HN 0.313 nan 8.250 nan 0.000 0.437 150 L N 1.485 122.594 121.223 -0.190 0.000 2.201 150 L HA -0.144 4.196 4.340 0.000 0.000 0.212 150 L C 2.493 179.293 176.870 -0.116 0.000 1.105 150 L CA 1.359 56.128 54.840 -0.120 0.000 0.775 150 L CB -0.552 41.482 42.059 -0.042 0.000 0.913 150 L HN 0.215 nan 8.230 nan 0.000 0.440 151 S N -0.686 114.949 115.700 -0.109 0.000 2.406 151 S HA 0.042 4.512 4.470 0.000 0.000 0.224 151 S C 1.736 176.274 174.600 -0.103 0.000 1.030 151 S CA 0.614 58.764 58.200 -0.083 0.000 0.958 151 S CB 0.102 63.289 63.200 -0.022 0.000 0.811 151 S HN 0.492 nan 8.310 nan 0.000 0.489 152 G N 0.973 109.670 108.800 -0.171 0.000 2.162 152 G HA2 -0.222 3.738 3.960 0.000 0.000 0.260 152 G HA3 -0.222 3.738 3.960 0.000 0.000 0.260 152 G C -0.047 174.805 174.900 -0.081 0.000 0.976 152 G CA 0.427 45.426 45.100 -0.169 0.000 0.655 152 G HN 0.559 nan 8.290 nan 0.000 0.533 153 L N 1.968 123.187 121.223 -0.007 0.000 2.418 153 L HA 0.438 4.778 4.340 0.000 0.000 0.265 153 L C -0.985 176.027 176.870 0.236 0.000 1.143 153 L CA -2.064 52.837 54.840 0.101 0.000 0.809 153 L CB 0.582 42.719 42.059 0.132 0.000 1.124 153 L HN -0.007 nan 8.230 nan 0.000 0.456 154 P HA 0.045 nan 4.420 nan 0.000 0.272 154 P C -0.088 177.431 177.300 0.365 0.000 1.230 154 P CA -0.459 62.818 63.100 0.294 0.000 0.788 154 P CB 0.489 32.287 31.700 0.164 0.000 0.949 155 R N 2.269 122.973 120.500 0.339 0.000 2.170 155 R HA -0.192 4.148 4.340 0.000 0.000 0.242 155 R C 1.436 177.763 176.300 0.045 0.000 1.145 155 R CA 1.910 58.038 56.100 0.047 0.000 0.984 155 R CB -1.191 29.003 30.300 -0.178 0.000 0.869 155 R HN 0.447 nan 8.270 nan 0.000 0.455 156 N N 1.237 119.980 118.700 0.071 0.000 2.453 156 N HA -0.165 4.575 4.740 0.000 0.000 0.183 156 N C 0.815 176.372 175.510 0.079 0.000 1.041 156 N CA 0.862 53.946 53.050 0.057 0.000 0.900 156 N CB -0.119 38.398 38.487 0.050 0.000 0.961 156 N HN 0.396 nan 8.380 nan 0.000 0.443 157 R N 0.429 120.996 120.500 0.112 0.000 2.507 157 R HA 0.304 4.644 4.340 0.000 0.000 0.298 157 R C -0.602 175.775 176.300 0.128 0.000 0.999 157 R CA -0.077 56.088 56.100 0.108 0.000 1.082 157 R CB 1.009 31.369 30.300 0.100 0.000 1.246 157 R HN 0.014 nan 8.270 nan 0.000 0.553 158 V N 2.334 122.340 119.914 0.153 0.000 2.462 158 V HA 0.430 4.550 4.120 0.000 0.000 0.288 158 V C -0.387 175.802 176.094 0.158 0.000 1.020 158 V CA -0.607 61.791 62.300 0.163 0.000 0.857 158 V CB 1.844 33.819 31.823 0.254 0.000 1.013 158 V HN 0.112 nan 8.190 nan 0.000 0.431 159 I N 2.973 123.615 120.570 0.119 0.000 2.646 159 I HA 0.817 4.987 4.170 0.000 0.000 0.299 159 I C 0.618 176.794 176.117 0.099 0.000 1.036 159 I CA -0.684 60.689 61.300 0.122 0.000 1.074 159 I CB 2.402 40.453 38.000 0.084 0.000 1.258 159 I HN 0.649 nan 8.210 nan 0.000 0.430 160 G N 1.114 109.984 108.800 0.118 0.000 2.416 160 G HA2 0.387 4.347 3.960 0.000 0.000 0.329 160 G HA3 0.387 4.347 3.960 0.000 0.000 0.329 160 G C 0.671 175.604 174.900 0.055 0.000 1.173 160 G CA -0.332 44.817 45.100 0.082 0.000 0.929 160 G HN 0.733 nan 8.290 nan 0.000 0.475 161 S N 1.328 117.035 115.700 0.012 0.000 2.419 161 S HA 0.057 4.527 4.470 0.000 0.000 0.235 161 S C 2.150 176.747 174.600 -0.005 0.000 1.019 161 S CA 1.096 59.290 58.200 -0.009 0.000 0.982 161 S CB -0.755 62.419 63.200 -0.043 0.000 0.789 161 S HN 2.185 nan 8.310 nan 0.000 0.490 162 G N 1.939 110.726 108.800 -0.022 0.000 2.685 162 G HA2 -0.426 3.534 3.960 0.000 0.000 0.329 162 G HA3 -0.426 3.534 3.960 0.000 0.000 0.329 162 G C 0.739 175.670 174.900 0.052 0.000 1.271 162 G CA 1.838 46.955 45.100 0.028 0.000 1.003 162 G HN 1.368 nan 8.290 nan 0.000 0.549 163 T N -1.035 113.606 114.554 0.145 0.000 3.214 163 T HA 0.321 4.671 4.350 0.000 0.000 0.264 163 T C 1.448 176.232 174.700 0.140 0.000 1.012 163 T CA 0.931 63.148 62.100 0.195 0.000 0.901 163 T CB 0.188 69.165 68.868 0.181 0.000 1.070 163 T HN 0.662 nan 8.240 nan 0.000 0.561 164 N N 1.001 119.766 118.700 0.109 0.000 2.069 164 N HA -0.136 4.604 4.740 0.000 0.000 0.191 164 N C 1.725 177.284 175.510 0.082 0.000 1.031 164 N CA 1.374 54.483 53.050 0.098 0.000 0.852 164 N CB -0.148 38.389 38.487 0.083 0.000 1.018 164 N HN 0.395 nan 8.380 nan 0.000 0.423 165 L N 1.585 122.861 121.223 0.088 0.000 2.109 165 L HA -0.031 4.309 4.340 0.000 0.000 0.207 165 L C 1.534 178.474 176.870 0.116 0.000 1.086 165 L CA 1.697 56.593 54.840 0.092 0.000 0.760 165 L CB -0.747 41.367 42.059 0.092 0.000 0.910 165 L HN 0.041 nan 8.230 nan 0.000 0.437 166 D N -0.838 119.654 120.400 0.152 0.000 2.178 166 D HA -0.128 4.512 4.640 0.000 0.000 0.201 166 D C 2.190 178.584 176.300 0.158 0.000 0.980 166 D CA 1.371 55.469 54.000 0.164 0.000 0.842 166 D CB 0.147 41.057 40.800 0.183 0.000 0.948 166 D HN 0.349 nan 8.370 nan 0.000 0.472 167 S N 0.260 116.017 115.700 0.094 0.000 2.387 167 S HA -0.048 4.422 4.470 0.000 0.000 0.226 167 S C 2.071 176.706 174.600 0.058 0.000 1.026 167 S CA 0.839 59.054 58.200 0.026 0.000 0.972 167 S CB 0.031 63.149 63.200 -0.137 0.000 0.814 167 S HN 0.337 nan 8.310 nan 0.000 0.477 168 A N 1.963 124.811 122.820 0.047 0.000 1.898 168 A HA -0.074 4.246 4.320 0.000 0.000 0.216 168 A C 2.124 179.770 177.584 0.104 0.000 1.181 168 A CA 1.145 53.211 52.037 0.048 0.000 0.620 168 A CB -0.417 18.608 19.000 0.041 0.000 0.819 168 A HN 0.382 nan 8.150 nan 0.000 0.442 169 R N -2.041 118.539 120.500 0.134 0.000 2.081 169 R HA -0.111 4.229 4.340 0.000 0.000 0.235 169 R C 1.984 178.398 176.300 0.189 0.000 1.131 169 R CA 1.575 57.774 56.100 0.166 0.000 0.960 169 R CB -0.469 29.923 30.300 0.153 0.000 0.856 169 R HN 0.592 nan 8.270 nan 0.000 0.436 170 F N 1.663 121.661 119.950 0.080 0.000 2.075 170 F HA -0.182 4.345 4.527 0.000 0.000 0.297 170 F C 2.256 178.101 175.800 0.075 0.000 1.113 170 F CA 1.560 59.614 58.000 0.090 0.000 1.218 170 F CB -0.012 39.028 39.000 0.066 0.000 0.984 170 F HN -0.179 nan 8.300 nan 0.000 0.472 171 R N -1.231 119.378 120.500 0.181 0.000 2.105 171 R HA -0.229 4.111 4.340 0.000 0.000 0.239 171 R C 2.187 178.479 176.300 -0.013 0.000 1.135 171 R CA 1.573 57.708 56.100 0.058 0.000 0.967 171 R CB -0.890 29.427 30.300 0.028 0.000 0.861 171 R HN 0.443 nan 8.270 nan 0.000 0.442 172 H N 1.134 120.158 119.070 -0.075 0.000 2.293 172 H HA -0.049 4.507 4.556 0.000 0.000 0.300 172 H C 1.858 177.118 175.328 -0.113 0.000 1.082 172 H CA 1.711 57.700 56.048 -0.099 0.000 1.308 172 H CB -0.312 29.409 29.762 -0.068 0.000 1.375 172 H HN 0.046 nan 8.280 nan 0.000 0.495 173 L N -0.419 120.598 121.223 -0.342 0.000 2.083 173 L HA -0.184 4.156 4.340 0.000 0.000 0.209 173 L C 2.872 179.547 176.870 -0.325 0.000 1.083 173 L CA 1.662 56.258 54.840 -0.406 0.000 0.752 173 L CB -0.469 41.432 42.059 -0.262 0.000 0.899 173 L HN 0.400 nan 8.230 nan 0.000 0.433 174 M N -0.117 119.305 119.600 -0.296 0.000 2.149 174 M HA -0.156 4.324 4.480 0.000 0.000 0.261 174 M C 2.102 178.354 176.300 -0.081 0.000 1.064 174 M CA 2.097 57.317 55.300 -0.133 0.000 1.102 174 M CB -0.394 32.143 32.600 -0.106 0.000 1.369 174 M HN 0.294 nan 8.290 nan 0.000 0.408 175 G N -0.265 108.458 108.800 -0.129 0.000 2.402 175 G HA2 -0.196 3.764 3.960 0.000 0.000 0.216 175 G HA3 -0.196 3.764 3.960 0.000 0.000 0.216 175 G C 1.308 176.133 174.900 -0.125 0.000 1.162 175 G CA 0.710 45.748 45.100 -0.103 0.000 0.777 175 G HN 0.538 nan 8.290 nan 0.000 0.539 176 E N 0.081 120.145 120.200 -0.226 0.000 2.150 176 E HA -0.099 4.252 4.350 0.000 0.000 0.193 176 E C 2.311 178.821 176.600 -0.151 0.000 0.985 176 E CA 0.751 57.029 56.400 -0.205 0.000 0.814 176 E CB -0.035 29.478 29.700 -0.311 0.000 0.752 176 E HN 0.455 nan 8.360 nan 0.000 0.466 177 K N 0.808 121.111 120.400 -0.161 0.000 2.062 177 K HA -0.046 4.274 4.320 0.000 0.000 0.205 177 K C 2.056 178.613 176.600 -0.071 0.000 1.051 177 K CA 0.617 56.815 56.287 -0.150 0.000 0.941 177 K CB 0.139 32.501 32.500 -0.230 0.000 0.719 177 K HN 0.056 nan 8.250 nan 0.000 0.440 178 L N -0.706 120.505 121.223 -0.020 0.000 2.446 178 L HA 0.146 4.486 4.340 0.000 0.000 0.219 178 L C 1.026 177.901 176.870 0.008 0.000 1.116 178 L CA 0.547 55.401 54.840 0.025 0.000 0.844 178 L CB 0.168 42.271 42.059 0.072 0.000 0.970 178 L HN 0.546 nan 8.230 nan 0.000 0.457 179 G N 1.708 110.500 108.800 -0.014 0.000 2.149 179 G HA2 -0.253 3.707 3.960 0.000 0.000 0.235 179 G HA3 -0.253 3.707 3.960 0.000 0.000 0.235 179 G C 0.047 174.955 174.900 0.013 0.000 1.018 179 G CA 0.425 45.521 45.100 -0.007 0.000 0.728 179 G HN 0.452 nan 8.290 nan 0.000 0.508 180 I N -3.682 116.898 120.570 0.016 0.000 2.934 180 I HA 0.783 4.953 4.170 0.000 0.000 0.306 180 I C 0.304 176.450 176.117 0.049 0.000 1.110 180 I CA -1.785 59.543 61.300 0.046 0.000 1.019 180 I CB 1.471 39.502 38.000 0.052 0.000 1.227 180 I HN 0.059 nan 8.210 nan 0.000 0.434 181 H N 5.244 124.318 119.070 0.007 0.000 3.038 181 H HA 0.135 4.691 4.556 0.000 0.000 0.338 181 H C -1.711 173.615 175.328 -0.004 0.000 1.041 181 H CA -0.056 55.998 56.048 0.010 0.000 1.394 181 H CB 0.966 30.734 29.762 0.011 0.000 1.357 181 H HN 0.397 nan 8.280 nan 0.000 0.600 182 P HA -0.196 nan 4.420 nan 0.000 0.219 182 P C 1.098 178.366 177.300 -0.053 0.000 1.146 182 P CA 1.705 64.710 63.100 -0.157 0.000 0.808 182 P CB 0.083 31.688 31.700 -0.160 0.000 0.779 183 S N -1.368 114.424 115.700 0.153 0.000 2.547 183 S HA -0.025 4.445 4.470 0.000 0.000 0.235 183 S C 1.517 176.116 174.600 -0.002 0.000 0.980 183 S CA 0.510 58.795 58.200 0.141 0.000 0.941 183 S CB -0.990 62.371 63.200 0.269 0.000 0.763 183 S HN 0.097 nan 8.310 nan 0.000 0.532 184 N N -0.023 118.655 118.700 -0.037 0.000 2.205 184 N HA 0.218 4.958 4.740 0.000 0.000 0.201 184 N C -0.811 174.527 175.510 -0.287 0.000 1.128 184 N CA 0.025 53.017 53.050 -0.097 0.000 0.867 184 N CB 0.563 39.076 38.487 0.043 0.000 0.996 184 N HN 0.346 nan 8.380 nan 0.000 0.503 185 C N 2.291 121.389 119.300 -0.336 0.000 2.281 185 C HA 0.381 4.841 4.460 0.000 0.000 0.325 185 C C -0.042 174.721 174.990 -0.378 0.000 1.282 185 C CA -0.875 58.002 59.018 -0.235 0.000 1.640 185 C CB -0.187 27.514 27.740 -0.065 0.000 2.288 185 C HN 0.302 nan 8.230 nan 0.000 0.507 186 H N 1.556 120.701 119.070 0.125 0.000 2.459 186 H HA 0.685 5.241 4.556 0.000 0.000 0.332 186 H C 0.229 175.657 175.328 0.168 0.000 1.094 186 H CA -0.008 56.112 56.048 0.119 0.000 1.224 186 H CB 1.972 31.833 29.762 0.164 0.000 1.449 186 H HN 0.935 nan 8.280 nan 0.000 0.484 187 G N 1.904 110.796 108.800 0.153 0.000 2.702 187 G HA2 0.344 4.304 3.960 0.000 0.000 0.296 187 G HA3 0.344 4.304 3.960 0.000 0.000 0.296 187 G C -2.173 172.583 174.900 -0.239 0.000 1.463 187 G CA -0.824 44.343 45.100 0.111 0.000 0.890 187 G HN 0.393 nan 8.290 nan 0.000 0.534 188 W N 0.850 122.002 121.300 -0.246 0.000 2.702 188 W HA 0.601 5.261 4.660 0.000 0.000 0.331 188 W C -0.476 175.808 176.519 -0.392 0.000 1.049 188 W CA -0.806 56.401 57.345 -0.229 0.000 1.230 188 W CB 2.590 31.962 29.460 -0.145 0.000 1.408 188 W HN 0.341 nan 8.180 nan 0.000 0.492 189 V N 5.978 125.831 119.914 -0.102 0.000 2.378 189 V HA 0.496 4.616 4.120 0.000 0.000 0.288 189 V C 0.238 176.337 176.094 0.008 0.000 1.016 189 V CA -0.786 61.422 62.300 -0.152 0.000 0.840 189 V CB 0.347 32.124 31.823 -0.077 0.000 0.994 189 V HN 0.525 nan 8.190 nan 0.000 0.431 190 I N 1.977 122.529 120.570 -0.030 0.000 3.522 190 I HA 1.087 5.258 4.170 0.000 0.000 0.292 190 I C 0.670 176.789 176.117 0.004 0.000 1.147 190 I CA -0.288 61.025 61.300 0.022 0.000 1.032 190 I CB 1.935 39.930 38.000 -0.008 0.000 1.337 190 I HN 0.854 nan 8.210 nan 0.000 0.496 191 G N 1.417 110.228 108.800 0.018 0.000 2.488 191 G HA2 -0.216 3.744 3.960 0.000 0.000 0.237 191 G HA3 -0.216 3.744 3.960 0.000 0.000 0.237 191 G C -0.532 174.410 174.900 0.070 0.000 1.209 191 G CA 0.264 45.378 45.100 0.023 0.000 0.929 191 G HN 1.108 nan 8.290 nan 0.000 0.578 192 E N 0.596 120.838 120.200 0.069 0.000 2.338 192 E HA 0.291 4.641 4.350 0.000 0.000 0.272 192 E C 0.423 177.098 176.600 0.124 0.000 1.029 192 E CA -0.511 55.949 56.400 0.099 0.000 0.872 192 E CB 0.237 29.981 29.700 0.072 0.000 1.015 192 E HN 0.592 nan 8.360 nan 0.000 0.417 193 H N 3.823 122.934 119.070 0.069 0.000 2.899 193 H HA 0.295 4.851 4.556 0.000 0.000 0.303 193 H C 0.117 175.483 175.328 0.063 0.000 1.042 193 H CA 1.198 57.289 56.048 0.071 0.000 1.479 193 H CB 0.158 29.964 29.762 0.073 0.000 1.493 193 H HN 0.782 nan 8.280 nan 0.000 0.534 194 G N 4.520 113.095 108.800 -0.375 0.000 2.270 194 G HA2 -0.233 3.727 3.960 0.000 0.000 0.268 194 G HA3 -0.233 3.727 3.960 0.000 0.000 0.268 194 G C 0.204 175.033 174.900 -0.118 0.000 1.312 194 G CA -0.038 44.879 45.100 -0.304 0.000 1.050 194 G HN 0.516 nan 8.290 nan 0.000 0.474 195 D N 0.100 120.450 120.400 -0.083 0.000 2.265 195 D HA 0.073 4.713 4.640 0.000 0.000 0.208 195 D C 2.355 178.671 176.300 0.026 0.000 0.977 195 D CA 1.815 55.790 54.000 -0.041 0.000 0.871 195 D CB 0.091 40.865 40.800 -0.042 0.000 0.925 195 D HN 0.240 nan 8.370 nan 0.000 0.485 196 S N -0.395 115.323 115.700 0.030 0.000 2.575 196 S HA 0.039 4.509 4.470 0.000 0.000 0.215 196 S C 0.645 175.287 174.600 0.070 0.000 0.966 196 S CA -0.282 57.950 58.200 0.053 0.000 0.911 196 S CB -0.002 63.218 63.200 0.034 0.000 0.780 196 S HN 0.312 nan 8.310 nan 0.000 0.514 197 S N 1.310 117.070 115.700 0.100 0.000 2.566 197 S HA 0.251 4.721 4.470 0.000 0.000 0.280 197 S C -0.049 174.552 174.600 0.001 0.000 1.343 197 S CA -0.520 57.736 58.200 0.094 0.000 1.036 197 S CB 0.479 63.776 63.200 0.162 0.000 0.866 197 S HN 0.043 nan 8.310 nan 0.000 0.526 198 V N 4.350 124.188 119.914 -0.128 0.000 2.357 198 V HA 0.463 4.583 4.120 0.000 0.000 0.284 198 V C -2.120 173.676 176.094 -0.497 0.000 1.018 198 V CA -1.809 60.316 62.300 -0.292 0.000 0.841 198 V CB 1.338 33.041 31.823 -0.200 0.000 0.991 198 V HN 0.857 nan 8.190 nan 0.000 0.437 199 P HA 0.235 nan 4.420 nan 0.000 0.292 199 P C -0.478 176.177 177.300 -1.076 0.000 1.326 199 P CA -0.265 62.164 63.100 -1.117 0.000 0.787 199 P CB 1.578 32.346 31.700 -1.553 0.000 0.903 200 V N 5.372 124.863 119.914 -0.704 0.000 2.287 200 V HA 0.037 4.157 4.120 0.000 0.000 0.246 200 V C 1.271 177.154 176.094 -0.352 0.000 1.165 200 V CA -0.136 61.902 62.300 -0.437 0.000 1.088 200 V CB -1.113 30.578 31.823 -0.221 0.000 1.242 200 V HN 0.620 nan 8.190 nan 0.000 0.497 201 W N 2.065 123.315 121.300 -0.083 0.000 2.331 201 W HA -0.247 4.414 4.660 0.000 0.000 0.291 201 W C 2.591 179.109 176.519 -0.002 0.000 1.214 201 W CA 1.102 58.412 57.345 -0.058 0.000 1.228 201 W CB -0.350 29.077 29.460 -0.055 0.000 1.135 201 W HN 0.693 nan 8.180 nan 0.000 0.537 202 S N -0.545 115.280 115.700 0.208 0.000 2.474 202 S HA 0.004 4.474 4.470 0.000 0.000 0.235 202 S C 1.762 176.469 174.600 0.178 0.000 0.997 202 S CA 1.042 59.370 58.200 0.214 0.000 0.949 202 S CB -0.608 62.664 63.200 0.121 0.000 0.766 202 S HN 0.249 nan 8.310 nan 0.000 0.517 203 G N 0.596 109.470 108.800 0.124 0.000 3.126 203 G HA2 0.357 4.317 3.960 0.000 0.000 0.224 203 G HA3 0.357 4.317 3.960 0.000 0.000 0.224 203 G C 0.109 175.140 174.900 0.219 0.000 1.142 203 G CA -0.228 44.953 45.100 0.135 0.000 0.759 203 G HN 0.404 nan 8.290 nan 0.000 0.550 204 V N 3.283 123.326 119.914 0.215 0.000 2.479 204 V HA 0.253 4.373 4.120 0.000 0.000 0.281 204 V C -0.057 176.168 176.094 0.218 0.000 1.031 204 V CA -0.320 62.116 62.300 0.227 0.000 1.038 204 V CB -0.081 31.864 31.823 0.203 0.000 0.981 204 V HN 0.645 nan 8.190 nan 0.000 0.478 205 N N 3.452 122.299 118.700 0.245 0.000 2.927 205 N HA 0.547 5.288 4.740 0.000 0.000 0.248 205 N C -1.975 173.686 175.510 0.251 0.000 1.443 205 N CA -0.638 52.555 53.050 0.238 0.000 0.870 205 N CB 2.505 41.139 38.487 0.245 0.000 1.444 205 N HN 0.229 nan 8.380 nan 0.000 0.519 206 V N 0.307 120.348 119.914 0.212 0.000 2.569 206 V HA 0.636 4.756 4.120 0.000 0.000 0.301 206 V C 0.600 176.805 176.094 0.184 0.000 1.044 206 V CA 0.011 62.425 62.300 0.191 0.000 0.874 206 V CB 0.649 32.547 31.823 0.126 0.000 1.002 206 V HN 1.217 nan 8.190 nan 0.000 0.424 207 A N 3.911 126.857 122.820 0.209 0.000 2.832 207 A HA 0.026 4.346 4.320 0.000 0.000 0.280 207 A C 1.757 179.409 177.584 0.112 0.000 1.464 207 A CA 1.487 53.611 52.037 0.145 0.000 0.804 207 A CB -1.560 17.505 19.000 0.108 0.000 1.020 207 A HN 2.713 nan 8.150 nan 0.000 0.563 208 G N -3.841 105.031 108.800 0.120 0.000 2.179 208 G HA2 -0.010 3.950 3.960 0.000 0.000 0.260 208 G HA3 -0.010 3.950 3.960 0.000 0.000 0.260 208 G C 0.296 175.261 174.900 0.109 0.000 0.977 208 G CA 0.482 45.627 45.100 0.075 0.000 0.641 208 G HN 1.866 nan 8.290 nan 0.000 0.533 209 V N 2.454 122.463 119.914 0.159 0.000 2.364 209 V HA 0.561 4.681 4.120 0.000 0.000 0.272 209 V C 0.656 176.933 176.094 0.305 0.000 1.036 209 V CA -0.616 61.815 62.300 0.219 0.000 0.880 209 V CB 0.452 32.368 31.823 0.155 0.000 0.991 209 V HN 0.490 nan 8.190 nan 0.000 0.460 210 F N 3.494 123.463 119.950 0.032 0.000 2.427 210 F HA 0.486 5.013 4.527 0.000 0.000 0.352 210 F C 0.759 176.556 175.800 -0.005 0.000 1.100 210 F CA -0.916 57.097 58.000 0.023 0.000 1.191 210 F CB 0.709 39.722 39.000 0.022 0.000 1.128 210 F HN 0.222 nan 8.300 nan 0.000 0.533 211 L N 2.721 123.917 121.223 -0.045 0.000 2.201 211 L HA -0.129 4.211 4.340 0.000 0.000 0.212 211 L C 2.628 179.275 176.870 -0.370 0.000 1.105 211 L CA 1.332 56.041 54.840 -0.219 0.000 0.775 211 L CB -1.171 40.718 42.059 -0.283 0.000 0.913 211 L HN 0.859 nan 8.230 nan 0.000 0.440 212 Q N -0.389 119.182 119.800 -0.381 0.000 2.124 212 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 212 Q C 2.181 177.796 176.000 -0.641 0.000 0.977 212 Q CA 1.500 57.077 55.803 -0.376 0.000 0.850 212 Q CB -0.255 28.423 28.738 -0.100 0.000 0.901 212 Q HN 0.525 nan 8.270 nan 0.000 0.429 213 G N 0.790 108.702 108.800 -1.479 0.000 2.422 213 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 213 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 213 G C 1.273 175.841 174.900 -0.554 0.000 1.146 213 G CA 0.567 44.851 45.100 -1.360 0.000 0.769 213 G HN 0.326 nan 8.290 nan 0.000 0.547 214 L N -0.433 120.527 121.223 -0.438 0.000 2.492 214 L HA 0.198 4.538 4.340 0.000 0.000 0.223 214 L C 0.832 177.608 176.870 -0.158 0.000 1.132 214 L CA 0.261 54.975 54.840 -0.210 0.000 0.850 214 L CB 0.142 42.122 42.059 -0.132 0.000 0.966 214 L HN 0.204 nan 8.230 nan 0.000 0.454 215 N N -0.484 118.094 118.700 -0.204 0.000 2.732 215 N HA 0.126 4.866 4.740 0.000 0.000 0.235 215 N C -1.906 173.503 175.510 -0.169 0.000 1.466 215 N CA -1.236 51.731 53.050 -0.140 0.000 0.751 215 N CB 0.856 39.290 38.487 -0.088 0.000 1.317 215 N HN -0.261 nan 8.380 nan 0.000 0.525 216 P HA -0.143 nan 4.420 nan 0.000 0.219 216 P C -0.038 177.201 177.300 -0.101 0.000 1.144 216 P CA 1.229 64.258 63.100 -0.118 0.000 0.806 216 P CB 0.428 32.081 31.700 -0.078 0.000 0.771 217 D N -1.162 119.177 120.400 -0.100 0.000 2.349 217 D HA 0.038 4.678 4.640 0.000 0.000 0.215 217 D C 1.199 177.403 176.300 -0.161 0.000 1.016 217 D CA -0.025 53.917 54.000 -0.097 0.000 0.870 217 D CB -0.639 40.123 40.800 -0.063 0.000 0.917 217 D HN 0.248 nan 8.370 nan 0.000 0.524 218 M N 0.213 119.679 119.600 -0.223 0.000 2.323 218 M HA 0.042 4.522 4.480 0.000 0.000 0.386 218 M C 1.033 176.902 176.300 -0.718 0.000 1.525 218 M CA 1.285 56.347 55.300 -0.398 0.000 0.914 218 M CB 0.129 32.423 32.600 -0.510 0.000 2.042 218 M HN 0.314 nan 8.290 nan 0.000 0.483 219 G N 2.587 110.923 108.800 -0.773 0.000 2.195 219 G HA2 -0.256 3.704 3.960 0.000 0.000 0.246 219 G HA3 -0.256 3.704 3.960 0.000 0.000 0.246 219 G C 0.060 174.800 174.900 -0.268 0.000 0.984 219 G CA 0.476 45.018 45.100 -0.931 0.000 0.633 219 G HN 1.117 nan 8.290 nan 0.000 0.525 220 T N -2.846 111.601 114.554 -0.178 0.000 2.919 220 T HA 0.595 4.945 4.350 0.000 0.000 0.282 220 T C 0.932 175.613 174.700 -0.032 0.000 1.020 220 T CA 0.354 62.419 62.100 -0.057 0.000 0.994 220 T CB 1.496 70.336 68.868 -0.047 0.000 1.180 220 T HN -0.063 nan 8.240 nan 0.000 0.566 221 D N 0.059 120.455 120.400 -0.007 0.000 2.219 221 D HA -0.067 4.573 4.640 0.000 0.000 0.205 221 D C 1.526 177.819 176.300 -0.012 0.000 0.970 221 D CA 0.912 54.911 54.000 -0.002 0.000 0.851 221 D CB 0.080 40.883 40.800 0.005 0.000 0.943 221 D HN 0.566 nan 8.370 nan 0.000 0.488 222 K N 0.730 121.119 120.400 -0.018 0.000 2.555 222 K HA -0.037 4.283 4.320 0.000 0.000 0.193 222 K C 0.612 177.197 176.600 -0.025 0.000 1.032 222 K CA -0.043 56.231 56.287 -0.020 0.000 1.004 222 K CB 0.203 32.690 32.500 -0.021 0.000 0.804 222 K HN 0.051 nan 8.250 nan 0.000 0.496 223 D N 1.473 121.855 120.400 -0.030 0.000 2.425 223 D HA -0.022 4.618 4.640 0.000 0.000 0.247 223 D C 0.211 176.504 176.300 -0.011 0.000 1.147 223 D CA 0.512 54.499 54.000 -0.021 0.000 0.879 223 D CB 0.998 41.786 40.800 -0.020 0.000 1.179 223 D HN -0.043 nan 8.370 nan 0.000 0.456 224 K N 1.866 122.264 120.400 -0.002 0.000 2.404 224 K HA 0.067 4.387 4.320 0.000 0.000 0.194 224 K C 0.737 177.322 176.600 -0.026 0.000 1.023 224 K CA 0.340 56.619 56.287 -0.012 0.000 1.094 224 K CB 0.651 33.147 32.500 -0.008 0.000 0.841 224 K HN 0.456 nan 8.250 nan 0.000 0.523 225 E N 0.325 120.512 120.200 -0.022 0.000 2.572 225 E HA -0.033 4.317 4.350 0.000 0.000 0.220 225 E C -0.812 175.671 176.600 -0.196 0.000 0.945 225 E CA -0.042 56.291 56.400 -0.111 0.000 1.070 225 E CB 0.394 30.040 29.700 -0.090 0.000 1.090 225 E HN 0.119 nan 8.360 nan 0.000 0.506 226 D N 0.078 120.427 120.400 -0.084 0.000 2.904 226 D HA -0.201 4.439 4.640 0.000 0.000 0.231 226 D C -0.354 175.892 176.300 -0.091 0.000 1.185 226 D CA 0.393 54.353 54.000 -0.067 0.000 0.783 226 D CB -1.241 39.518 40.800 -0.069 0.000 0.961 226 D HN 0.326 nan 8.370 nan 0.000 0.409 227 W N 1.267 122.487 121.300 -0.135 0.000 2.467 227 W HA 0.076 4.736 4.660 0.000 0.000 0.275 227 W C 2.537 179.113 176.519 0.094 0.000 1.239 227 W CA 0.863 58.151 57.345 -0.094 0.000 1.266 227 W CB -0.120 29.134 29.460 -0.343 0.000 1.112 227 W HN 0.279 nan 8.180 nan 0.000 0.576 228 K N 0.614 121.151 120.400 0.228 0.000 2.218 228 K HA -0.225 4.095 4.320 0.000 0.000 0.205 228 K C 2.175 178.988 176.600 0.355 0.000 1.046 228 K CA 1.764 58.282 56.287 0.385 0.000 0.933 228 K CB -0.235 32.399 32.500 0.223 0.000 0.728 228 K HN 0.151 nan 8.250 nan 0.000 0.454 229 S N -0.706 115.114 115.700 0.199 0.000 2.453 229 S HA -0.054 4.416 4.470 0.000 0.000 0.231 229 S C 1.852 176.537 174.600 0.142 0.000 1.005 229 S CA 0.835 59.110 58.200 0.124 0.000 0.949 229 S CB -0.054 63.163 63.200 0.028 0.000 0.774 229 S HN 0.081 nan 8.310 nan 0.000 0.510 230 V N 2.051 122.096 119.914 0.219 0.000 2.358 230 V HA -0.158 3.962 4.120 0.000 0.000 0.246 230 V C 2.725 179.027 176.094 0.347 0.000 1.047 230 V CA 2.038 64.456 62.300 0.197 0.000 1.035 230 V CB -1.028 30.919 31.823 0.208 0.000 0.658 230 V HN 0.736 nan 8.190 nan 0.000 0.452 231 H N 0.010 119.370 119.070 0.484 0.000 2.457 231 H HA -0.111 4.445 4.556 0.000 0.000 0.294 231 H C 2.354 177.826 175.328 0.240 0.000 1.064 231 H CA 1.252 57.550 56.048 0.417 0.000 1.330 231 H CB 0.231 30.218 29.762 0.375 0.000 1.395 231 H HN 0.210 nan 8.280 nan 0.000 0.541 232 K N 0.944 121.391 120.400 0.079 0.000 2.097 232 K HA -0.090 4.231 4.320 0.000 0.000 0.205 232 K C 2.225 178.804 176.600 -0.036 0.000 1.050 232 K CA 0.948 57.212 56.287 -0.037 0.000 0.938 232 K CB -0.141 32.389 32.500 0.051 0.000 0.718 232 K HN 0.394 nan 8.250 nan 0.000 0.442 233 M N 0.158 119.773 119.600 0.025 0.000 2.229 233 M HA -0.132 4.348 4.480 0.000 0.000 0.264 233 M C 2.103 178.423 176.300 0.033 0.000 1.063 233 M CA 0.816 56.134 55.300 0.030 0.000 1.114 233 M CB 0.014 32.630 32.600 0.028 0.000 1.387 233 M HN -0.134 nan 8.290 nan 0.000 0.420 234 V N 0.079 120.018 119.914 0.042 0.000 2.358 234 V HA -0.193 3.927 4.120 0.000 0.000 0.246 234 V C 2.389 178.481 176.094 -0.003 0.000 1.047 234 V CA 1.861 64.202 62.300 0.069 0.000 1.035 234 V CB -0.665 31.268 31.823 0.185 0.000 0.658 234 V HN 0.487 nan 8.190 nan 0.000 0.452 235 V N -1.963 117.877 119.914 -0.123 0.000 2.667 235 V HA -0.105 4.015 4.120 0.000 0.000 0.252 235 V C 1.648 177.714 176.094 -0.045 0.000 1.065 235 V CA 2.036 64.261 62.300 -0.125 0.000 1.083 235 V CB -0.695 30.997 31.823 -0.218 0.000 0.692 235 V HN 0.470 nan 8.190 nan 0.000 0.468 236 D N 0.230 120.628 120.400 -0.004 0.000 2.339 236 D HA 0.152 4.792 4.640 0.000 0.000 0.217 236 D C 2.178 178.563 176.300 0.142 0.000 1.050 236 D CA 0.769 54.822 54.000 0.089 0.000 0.856 236 D CB 0.690 41.555 40.800 0.107 0.000 0.922 236 D HN 0.483 nan 8.370 nan 0.000 0.518 237 S N 0.892 116.640 115.700 0.081 0.000 2.353 237 S HA -0.194 4.276 4.470 0.000 0.000 0.222 237 S C 2.179 176.814 174.600 0.058 0.000 1.035 237 S CA 1.305 59.545 58.200 0.066 0.000 1.025 237 S CB -0.118 63.120 63.200 0.064 0.000 0.902 237 S HN 0.403 nan 8.310 nan 0.000 0.440 238 A N 0.834 123.698 122.820 0.073 0.000 1.892 238 A HA -0.196 4.124 4.320 0.000 0.000 0.218 238 A C 1.996 179.621 177.584 0.068 0.000 1.188 238 A CA 2.099 54.174 52.037 0.064 0.000 0.631 238 A CB -1.182 17.869 19.000 0.085 0.000 0.822 238 A HN 0.652 nan 8.150 nan 0.000 0.447 239 Y N 0.839 121.134 120.300 -0.009 0.000 2.128 239 Y HA -0.217 4.334 4.550 0.000 0.000 0.284 239 Y C 2.258 178.149 175.900 -0.014 0.000 1.154 239 Y CA 2.205 60.299 58.100 -0.010 0.000 1.149 239 Y CB -0.249 38.204 38.460 -0.011 0.000 0.976 239 Y HN 0.346 nan 8.280 nan 0.000 0.505 240 E N 0.042 120.084 120.200 -0.263 0.000 2.085 240 E HA -0.167 4.183 4.350 0.000 0.000 0.194 240 E C 2.477 178.929 176.600 -0.247 0.000 0.994 240 E CA 1.575 57.768 56.400 -0.345 0.000 0.801 240 E CB -0.696 28.937 29.700 -0.112 0.000 0.743 240 E HN 0.471 nan 8.360 nan 0.000 0.453 241 V N 1.720 121.545 119.914 -0.148 0.000 2.343 241 V HA -0.235 3.886 4.120 0.000 0.000 0.247 241 V C 2.438 178.428 176.094 -0.173 0.000 1.051 241 V CA 1.459 63.675 62.300 -0.139 0.000 1.036 241 V CB -0.455 31.302 31.823 -0.111 0.000 0.654 241 V HN 0.205 nan 8.190 nan 0.000 0.451 242 I N 0.012 120.488 120.570 -0.157 0.000 2.361 242 I HA -0.242 3.928 4.170 0.000 0.000 0.251 242 I C 2.517 178.551 176.117 -0.137 0.000 1.133 242 I CA 1.653 62.880 61.300 -0.121 0.000 1.413 242 I CB -0.400 37.573 38.000 -0.045 0.000 1.073 242 I HN 0.306 nan 8.210 nan 0.000 0.424 243 K N 1.429 121.685 120.400 -0.240 0.000 2.217 243 K HA -0.103 4.217 4.320 0.000 0.000 0.202 243 K C 1.987 178.499 176.600 -0.147 0.000 1.051 243 K CA 1.064 57.212 56.287 -0.231 0.000 0.952 243 K CB 0.154 32.406 32.500 -0.414 0.000 0.736 243 K HN 0.322 nan 8.250 nan 0.000 0.453 244 L N 0.371 121.507 121.223 -0.145 0.000 2.168 244 L HA -0.011 4.329 4.340 0.000 0.000 0.203 244 L C 1.823 178.649 176.870 -0.073 0.000 1.078 244 L CA 1.003 55.784 54.840 -0.099 0.000 0.780 244 L CB 0.050 42.050 42.059 -0.098 0.000 0.939 244 L HN 0.173 nan 8.230 nan 0.000 0.451 245 K N -1.447 118.894 120.400 -0.099 0.000 2.520 245 K HA 0.386 4.706 4.320 0.000 0.000 0.206 245 K C 1.025 177.623 176.600 -0.003 0.000 1.122 245 K CA 0.480 56.726 56.287 -0.067 0.000 1.045 245 K CB 1.213 33.633 32.500 -0.133 0.000 0.932 245 K HN 0.052 nan 8.250 nan 0.000 0.571 246 G N 0.986 109.780 108.800 -0.010 0.000 2.284 246 G HA2 -0.345 3.615 3.960 0.000 0.000 0.247 246 G HA3 -0.345 3.615 3.960 0.000 0.000 0.247 246 G C -0.102 174.888 174.900 0.150 0.000 1.012 246 G CA 0.790 45.940 45.100 0.083 0.000 0.618 246 G HN 0.612 nan 8.290 nan 0.000 0.521 247 Y N -1.881 118.398 120.300 -0.035 0.000 2.705 247 Y HA 0.790 5.340 4.550 0.000 0.000 0.332 247 Y C -0.557 175.308 175.900 -0.059 0.000 1.221 247 Y CA -0.583 57.488 58.100 -0.048 0.000 1.059 247 Y CB 1.134 39.551 38.460 -0.071 0.000 1.298 247 Y HN 0.486 nan 8.280 nan 0.000 0.459 248 T N 0.678 115.159 114.554 -0.121 0.000 2.921 248 T HA 0.572 4.922 4.350 0.000 0.000 0.297 248 T C -0.196 174.465 174.700 -0.065 0.000 1.013 248 T CA 0.258 62.246 62.100 -0.186 0.000 0.990 248 T CB 1.135 69.964 68.868 -0.066 0.000 1.023 248 T HN 1.300 nan 8.240 nan 0.000 0.447 249 S N 2.615 118.215 115.700 -0.166 0.000 3.352 249 S HA 0.071 4.541 4.470 0.000 0.000 0.242 249 S C 1.248 175.747 174.600 -0.167 0.000 1.075 249 S CA -0.401 57.683 58.200 -0.193 0.000 1.026 249 S CB -0.691 62.327 63.200 -0.303 0.000 1.009 249 S HN 0.730 nan 8.310 nan 0.000 0.429 250 W N 3.091 124.425 121.300 0.057 0.000 2.318 250 W HA 0.088 4.749 4.660 0.000 0.000 0.313 250 W C 2.999 179.525 176.519 0.012 0.000 1.221 250 W CA 1.139 58.503 57.345 0.031 0.000 1.266 250 W CB -0.466 29.001 29.460 0.011 0.000 1.150 250 W HN 0.536 nan 8.180 nan 0.000 0.496 251 A N 0.544 123.490 122.820 0.209 0.000 1.902 251 A HA -0.185 4.135 4.320 0.000 0.000 0.217 251 A C 1.852 179.491 177.584 0.091 0.000 1.181 251 A CA 1.813 53.920 52.037 0.116 0.000 0.623 251 A CB -1.009 18.034 19.000 0.072 0.000 0.818 251 A HN 0.327 nan 8.150 nan 0.000 0.443 252 I N -0.301 120.313 120.570 0.072 0.000 2.226 252 I HA -0.219 3.951 4.170 0.000 0.000 0.245 252 I C 2.683 178.833 176.117 0.055 0.000 1.100 252 I CA 1.137 62.468 61.300 0.052 0.000 1.374 252 I CB -0.661 37.358 38.000 0.031 0.000 1.057 252 I HN 0.409 nan 8.210 nan 0.000 0.413 253 G N 0.654 109.499 108.800 0.075 0.000 2.418 253 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 253 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 253 G C 1.733 176.690 174.900 0.095 0.000 1.158 253 G CA 0.534 45.687 45.100 0.088 0.000 0.771 253 G HN 0.238 nan 8.290 nan 0.000 0.545 254 M N 0.694 120.360 119.600 0.110 0.000 2.175 254 M HA -0.017 4.463 4.480 0.000 0.000 0.264 254 M C 2.844 179.183 176.300 0.064 0.000 1.063 254 M CA 1.350 56.702 55.300 0.087 0.000 1.119 254 M CB -0.155 32.495 32.600 0.084 0.000 1.377 254 M HN 0.350 nan 8.290 nan 0.000 0.415 255 S N 0.570 116.305 115.700 0.059 0.000 2.356 255 S HA -0.123 4.347 4.470 0.000 0.000 0.223 255 S C 2.023 176.635 174.600 0.020 0.000 1.032 255 S CA 1.447 59.675 58.200 0.046 0.000 1.005 255 S CB -0.177 63.051 63.200 0.046 0.000 0.867 255 S HN 0.471 nan 8.310 nan 0.000 0.449 256 A N 1.513 124.345 122.820 0.021 0.000 1.902 256 A HA 0.193 4.513 4.320 0.000 0.000 0.217 256 A C 2.515 180.100 177.584 0.002 0.000 1.181 256 A CA 1.946 53.986 52.037 0.004 0.000 0.623 256 A CB -1.483 17.524 19.000 0.013 0.000 0.818 256 A HN 0.841 nan 8.150 nan 0.000 0.443 257 A N 0.098 122.932 122.820 0.024 0.000 1.933 257 A HA -0.201 4.119 4.320 0.000 0.000 0.218 257 A C 1.809 179.406 177.584 0.021 0.000 1.175 257 A CA 2.215 54.269 52.037 0.028 0.000 0.628 257 A CB -0.722 18.306 19.000 0.047 0.000 0.814 257 A HN 0.614 nan 8.150 nan 0.000 0.444 258 D N -0.714 119.701 120.400 0.025 0.000 2.117 258 D HA -0.148 4.492 4.640 0.000 0.000 0.197 258 D C 1.644 177.916 176.300 -0.047 0.000 0.987 258 D CA 1.110 55.133 54.000 0.039 0.000 0.829 258 D CB -0.150 40.699 40.800 0.081 0.000 0.961 258 D HN 0.192 nan 8.370 nan 0.000 0.460 259 L N 0.199 121.338 121.223 -0.141 0.000 2.093 259 L HA -0.059 4.281 4.340 0.000 0.000 0.208 259 L C 2.469 179.265 176.870 -0.124 0.000 1.085 259 L CA 0.959 55.636 54.840 -0.272 0.000 0.755 259 L CB -0.871 41.070 42.059 -0.196 0.000 0.904 259 L HN 0.334 nan 8.230 nan 0.000 0.435 260 C N -1.484 117.786 119.300 -0.050 0.000 2.435 260 C HA -0.140 4.320 4.460 0.000 0.000 0.279 260 C C 2.807 177.802 174.990 0.008 0.000 1.321 260 C CA 0.463 59.474 59.018 -0.012 0.000 1.752 260 C CB -0.635 27.107 27.740 0.003 0.000 1.959 260 C HN 0.588 nan 8.230 nan 0.000 0.500 261 Q N 0.980 120.790 119.800 0.017 0.000 2.050 261 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 261 Q C 2.247 178.280 176.000 0.055 0.000 0.980 261 Q CA 1.893 57.721 55.803 0.042 0.000 0.840 261 Q CB -0.057 28.716 28.738 0.058 0.000 0.898 261 Q HN 0.623 nan 8.270 nan 0.000 0.424 262 S N 0.371 116.111 115.700 0.067 0.000 2.382 262 S HA -0.108 4.362 4.470 0.000 0.000 0.228 262 S C 1.817 176.458 174.600 0.069 0.000 1.027 262 S CA 1.077 59.341 58.200 0.106 0.000 0.991 262 S CB -0.166 63.154 63.200 0.199 0.000 0.823 262 S HN 0.355 nan 8.310 nan 0.000 0.469 263 I N 1.246 121.838 120.570 0.036 0.000 2.162 263 I HA -0.145 4.025 4.170 0.000 0.000 0.238 263 I C 2.083 178.222 176.117 0.036 0.000 1.076 263 I CA 1.075 62.395 61.300 0.034 0.000 1.353 263 I CB -0.474 37.538 38.000 0.019 0.000 1.063 263 I HN 0.201 nan 8.210 nan 0.000 0.408 264 L N 0.572 121.814 121.223 0.032 0.000 2.042 264 L HA -0.221 4.119 4.340 0.000 0.000 0.210 264 L C 2.017 178.908 176.870 0.034 0.000 1.076 264 L CA 1.609 56.468 54.840 0.031 0.000 0.749 264 L CB -0.548 41.528 42.059 0.029 0.000 0.893 264 L HN 0.210 nan 8.230 nan 0.000 0.432 265 K N -0.167 120.256 120.400 0.040 0.000 2.417 265 K HA 0.033 4.353 4.320 0.000 0.000 0.196 265 K C 0.245 176.870 176.600 0.042 0.000 1.023 265 K CA -0.047 56.264 56.287 0.040 0.000 1.122 265 K CB -0.141 32.385 32.500 0.044 0.000 0.850 265 K HN 0.278 nan 8.250 nan 0.000 0.521 266 N N 1.480 120.207 118.700 0.044 0.000 2.727 266 N HA -0.204 4.536 4.740 0.000 0.000 0.249 266 N C 0.509 176.050 175.510 0.051 0.000 1.048 266 N CA -0.239 52.838 53.050 0.045 0.000 0.714 266 N CB -0.705 37.803 38.487 0.036 0.000 0.959 266 N HN 0.265 nan 8.380 nan 0.000 0.544 267 L N -0.547 120.715 121.223 0.064 0.000 2.191 267 L HA -0.079 4.261 4.340 0.000 0.000 0.212 267 L C 1.607 178.518 176.870 0.068 0.000 1.103 267 L CA 1.199 56.080 54.840 0.069 0.000 0.769 267 L CB -0.230 41.882 42.059 0.089 0.000 0.908 267 L HN 0.402 nan 8.230 nan 0.000 0.438 268 R N 0.736 121.282 120.500 0.077 0.000 3.418 268 R HA -0.145 4.196 4.340 0.000 0.000 0.274 268 R C -0.434 175.912 176.300 0.076 0.000 1.108 268 R CA 0.493 56.634 56.100 0.069 0.000 0.741 268 R CB -1.817 28.511 30.300 0.046 0.000 1.223 268 R HN 0.256 nan 8.270 nan 0.000 0.434 269 K N -0.323 120.144 120.400 0.112 0.000 2.098 269 K HA 0.412 4.732 4.320 0.000 0.000 0.261 269 K C -0.216 176.435 176.600 0.084 0.000 0.987 269 K CA -0.204 56.130 56.287 0.078 0.000 0.916 269 K CB 1.553 34.095 32.500 0.070 0.000 1.039 269 K HN 0.262 nan 8.250 nan 0.000 0.455 270 C N 4.183 123.484 119.300 0.001 0.000 2.394 270 C HA 0.303 4.763 4.460 0.000 0.000 0.362 270 C C -0.580 174.425 174.990 0.025 0.000 1.268 270 C CA -0.216 58.849 59.018 0.078 0.000 1.828 270 C CB -1.204 26.607 27.740 0.119 0.000 2.442 270 C HN 0.640 nan 8.230 nan 0.000 0.549 271 H N 5.752 124.987 119.070 0.275 0.000 2.717 271 H HA 0.419 4.975 4.556 0.000 0.000 0.366 271 H C -2.510 173.020 175.328 0.338 0.000 1.132 271 H CA -1.333 54.876 56.048 0.268 0.000 1.180 271 H CB 2.251 32.101 29.762 0.147 0.000 1.678 271 H HN 0.492 nan 8.280 nan 0.000 0.537 272 P HA 0.089 nan 4.420 nan 0.000 0.284 272 P C -0.395 177.055 177.300 0.251 0.000 1.343 272 P CA -0.294 63.061 63.100 0.426 0.000 0.826 272 P CB 0.701 32.669 31.700 0.446 0.000 0.956 273 V N 0.400 120.433 119.914 0.198 0.000 3.074 273 V HA 0.602 4.722 4.120 0.000 0.000 0.314 273 V C 0.146 176.314 176.094 0.122 0.000 1.117 273 V CA -1.230 61.154 62.300 0.140 0.000 1.014 273 V CB 1.696 33.591 31.823 0.119 0.000 1.057 273 V HN 0.348 nan 8.190 nan 0.000 0.438 274 S N 0.987 116.766 115.700 0.131 0.000 2.505 274 S HA 0.626 5.096 4.470 0.000 0.000 0.276 274 S C -0.122 174.615 174.600 0.228 0.000 1.274 274 S CA 0.470 58.775 58.200 0.175 0.000 1.053 274 S CB 0.108 63.429 63.200 0.201 0.000 0.919 274 S HN 1.338 nan 8.310 nan 0.000 0.490 275 T N 3.516 118.131 114.554 0.101 0.000 2.762 275 T HA 0.407 4.757 4.350 0.000 0.000 0.301 275 T C -1.439 172.748 174.700 -0.855 0.000 1.299 275 T CA -0.749 61.241 62.100 -0.183 0.000 1.005 275 T CB 0.646 69.421 68.868 -0.154 0.000 1.377 275 T HN 0.486 nan 8.240 nan 0.000 0.504 276 L N 3.700 124.064 121.223 -1.432 0.000 2.500 276 L HA 0.364 4.704 4.340 0.000 0.000 0.272 276 L C 1.026 177.537 176.870 -0.598 0.000 1.149 276 L CA 0.512 54.571 54.840 -1.302 0.000 0.897 276 L CB 0.424 41.801 42.059 -1.137 0.000 1.178 276 L HN 0.534 nan 8.230 nan 0.000 0.473 277 V N 1.839 121.498 119.914 -0.425 0.000 3.483 277 V HA 0.232 4.352 4.120 0.000 0.000 0.301 277 V C 0.949 176.908 176.094 -0.224 0.000 1.389 277 V CA -0.502 61.635 62.300 -0.272 0.000 1.101 277 V CB -0.988 30.730 31.823 -0.176 0.000 0.971 277 V HN 0.781 nan 8.190 nan 0.000 0.434 278 K N 1.738 122.004 120.400 -0.223 0.000 2.491 278 K HA 0.321 4.641 4.320 0.000 0.000 0.279 278 K C 1.304 177.812 176.600 -0.154 0.000 1.026 278 K CA 1.290 57.476 56.287 -0.168 0.000 1.070 278 K CB 0.001 32.416 32.500 -0.141 0.000 0.887 278 K HN 0.817 nan 8.250 nan 0.000 0.481 279 G N 3.297 112.016 108.800 -0.135 0.000 2.175 279 G HA2 -0.258 3.702 3.960 0.000 0.000 0.244 279 G HA3 -0.258 3.702 3.960 0.000 0.000 0.244 279 G C -0.066 174.740 174.900 -0.157 0.000 0.982 279 G CA 0.226 45.255 45.100 -0.119 0.000 0.641 279 G HN 0.556 nan 8.290 nan 0.000 0.527 280 M N -0.600 118.864 119.600 -0.226 0.000 2.436 280 M HA 0.536 5.016 4.480 0.000 0.000 0.331 280 M C 0.767 176.892 176.300 -0.291 0.000 1.135 280 M CA -0.773 54.282 55.300 -0.409 0.000 0.987 280 M CB 1.146 33.386 32.600 -0.600 0.000 1.687 280 M HN 0.343 nan 8.290 nan 0.000 0.445 281 H N 1.192 120.187 119.070 -0.125 0.000 2.626 281 H HA -0.179 4.377 4.556 0.000 0.000 0.317 281 H C 1.073 176.358 175.328 -0.073 0.000 1.140 281 H CA 0.657 56.648 56.048 -0.094 0.000 1.134 281 H CB -1.687 28.010 29.762 -0.107 0.000 1.486 281 H HN 1.205 nan 8.280 nan 0.000 0.417 282 G N -1.423 107.381 108.800 0.008 0.000 2.189 282 G HA2 -0.358 3.602 3.960 0.000 0.000 0.267 282 G HA3 -0.358 3.602 3.960 0.000 0.000 0.267 282 G C 0.381 175.263 174.900 -0.030 0.000 0.975 282 G CA 0.220 45.314 45.100 -0.009 0.000 0.644 282 G HN 0.529 nan 8.290 nan 0.000 0.537 283 V N 1.569 121.457 119.914 -0.042 0.000 2.455 283 V HA 0.303 4.423 4.120 0.000 0.000 0.273 283 V C 0.905 176.940 176.094 -0.099 0.000 1.045 283 V CA 0.158 62.419 62.300 -0.065 0.000 0.976 283 V CB 1.425 33.209 31.823 -0.065 0.000 0.993 283 V HN 0.365 nan 8.190 nan 0.000 0.475 284 N N 2.856 121.486 118.700 -0.117 0.000 2.171 284 N HA 0.125 4.865 4.740 0.000 0.000 0.212 284 N C 0.227 175.604 175.510 -0.222 0.000 1.184 284 N CA -0.062 52.902 53.050 -0.143 0.000 0.888 284 N CB 1.221 39.637 38.487 -0.119 0.000 1.038 284 N HN 0.663 nan 8.380 nan 0.000 0.517 285 E N 0.842 120.880 120.200 -0.271 0.000 2.283 285 E HA 0.129 4.480 4.350 0.000 0.000 0.267 285 E C -0.137 176.268 176.600 -0.324 0.000 1.045 285 E CA -0.328 55.786 56.400 -0.476 0.000 0.884 285 E CB 1.389 30.761 29.700 -0.547 0.000 1.106 285 E HN 0.030 nan 8.360 nan 0.000 0.408 286 E N 1.814 121.784 120.200 -0.384 0.000 1.972 286 E HA 0.171 4.521 4.350 0.000 0.000 0.292 286 E C -0.937 175.713 176.600 0.084 0.000 1.193 286 E CA -0.378 55.998 56.400 -0.040 0.000 1.228 286 E CB -0.163 29.637 29.700 0.167 0.000 1.167 286 E HN 0.337 nan 8.360 nan 0.000 0.479 287 V N -0.213 119.721 119.914 0.033 0.000 3.046 287 V HA 0.643 4.763 4.120 0.000 0.000 0.316 287 V C -0.724 175.455 176.094 0.142 0.000 1.104 287 V CA -1.048 61.327 62.300 0.124 0.000 1.006 287 V CB 1.329 33.202 31.823 0.083 0.000 1.058 287 V HN 0.171 nan 8.190 nan 0.000 0.440 288 F N 2.176 122.137 119.950 0.019 0.000 2.436 288 F HA 0.873 5.401 4.527 0.000 0.000 0.340 288 F C -0.034 175.781 175.800 0.025 0.000 1.113 288 F CA -0.777 57.233 58.000 0.017 0.000 1.022 288 F CB 1.614 40.651 39.000 0.061 0.000 1.128 288 F HN 0.424 nan 8.300 nan 0.000 0.466 289 L N 1.197 122.483 121.223 0.105 0.000 2.469 289 L HA 0.442 4.782 4.340 0.000 0.000 0.256 289 L C -0.497 176.416 176.870 0.072 0.000 1.006 289 L CA -0.916 53.978 54.840 0.090 0.000 0.832 289 L CB 2.463 44.549 42.059 0.045 0.000 1.421 289 L HN 0.335 nan 8.230 nan 0.000 0.410 290 S N 1.199 116.953 115.700 0.091 0.000 2.499 290 S HA 0.613 5.084 4.470 0.000 0.000 0.275 290 S C -0.483 174.158 174.600 0.069 0.000 1.257 290 S CA -0.549 57.708 58.200 0.095 0.000 1.050 290 S CB 0.890 64.167 63.200 0.128 0.000 0.937 290 S HN 0.394 nan 8.310 nan 0.000 0.490 291 V N 1.449 121.401 119.914 0.063 0.000 3.087 291 V HA 0.700 4.820 4.120 0.000 0.000 0.306 291 V C -2.945 173.177 176.094 0.047 0.000 1.187 291 V CA -2.862 59.455 62.300 0.027 0.000 0.999 291 V CB 1.820 33.629 31.823 -0.023 0.000 1.049 291 V HN 0.577 nan 8.190 nan 0.000 0.431 292 P HA 0.253 nan 4.420 nan 0.000 0.267 292 P C -0.506 176.790 177.300 -0.007 0.000 1.209 292 P CA 0.314 63.386 63.100 -0.047 0.000 0.763 292 P CB 0.474 31.860 31.700 -0.523 0.000 0.816 293 C N 4.547 123.901 119.300 0.090 0.000 2.848 293 C HA 0.557 5.017 4.460 0.000 0.000 0.317 293 C C 0.166 175.220 174.990 0.108 0.000 1.260 293 C CA -0.750 58.312 59.018 0.074 0.000 1.656 293 C CB 1.600 29.386 27.740 0.076 0.000 2.174 293 C HN 0.441 nan 8.230 nan 0.000 0.479 294 I N 2.730 123.347 120.570 0.078 0.000 2.312 294 I HA 0.402 4.572 4.170 0.000 0.000 0.290 294 I C -0.192 175.986 176.117 0.102 0.000 1.008 294 I CA -0.067 61.286 61.300 0.088 0.000 1.226 294 I CB 0.327 38.356 38.000 0.050 0.000 1.371 294 I HN 0.466 nan 8.210 nan 0.000 0.468 295 L N 5.765 127.077 121.223 0.148 0.000 2.317 295 L HA 0.869 5.209 4.340 0.000 0.000 0.281 295 L C 0.593 177.524 176.870 0.101 0.000 1.024 295 L CA -0.304 54.610 54.840 0.123 0.000 0.810 295 L CB 1.951 44.093 42.059 0.138 0.000 1.240 295 L HN 0.747 nan 8.230 nan 0.000 0.427 296 G N 0.790 109.633 108.800 0.071 0.000 2.731 296 G HA2 0.108 4.068 3.960 0.000 0.000 0.309 296 G HA3 0.108 4.068 3.960 0.000 0.000 0.309 296 G C -0.041 174.888 174.900 0.047 0.000 1.273 296 G CA -0.350 44.785 45.100 0.059 0.000 0.798 296 G HN 0.742 nan 8.290 nan 0.000 0.509 297 N N -0.977 117.747 118.700 0.041 0.000 2.521 297 N HA 0.004 4.744 4.740 0.000 0.000 0.188 297 N C 1.003 176.534 175.510 0.036 0.000 1.146 297 N CA 0.798 53.870 53.050 0.036 0.000 0.893 297 N CB 0.289 38.795 38.487 0.032 0.000 0.975 297 N HN 0.153 nan 8.380 nan 0.000 0.451 298 S N -0.570 115.152 115.700 0.037 0.000 2.540 298 S HA 0.348 4.818 4.470 0.000 0.000 0.218 298 S C 0.940 175.566 174.600 0.043 0.000 0.977 298 S CA 0.142 58.365 58.200 0.037 0.000 0.918 298 S CB 0.523 63.743 63.200 0.033 0.000 0.806 298 S HN 0.771 nan 8.310 nan 0.000 0.496 299 G N 1.590 110.417 108.800 0.045 0.000 2.475 299 G HA2 -0.198 3.763 3.960 0.000 0.000 0.223 299 G HA3 -0.198 3.763 3.960 0.000 0.000 0.223 299 G C -0.663 174.267 174.900 0.050 0.000 1.201 299 G CA -0.523 44.607 45.100 0.049 0.000 0.962 299 G HN 0.368 nan 8.290 nan 0.000 0.586 300 L N 2.366 123.618 121.223 0.049 0.000 2.356 300 L HA 0.521 4.861 4.340 0.000 0.000 0.282 300 L C 2.058 178.946 176.870 0.030 0.000 1.132 300 L CA 0.629 55.495 54.840 0.044 0.000 0.923 300 L CB 0.448 42.530 42.059 0.039 0.000 1.278 300 L HN 0.960 nan 8.230 nan 0.000 0.436 301 T N -1.272 113.302 114.554 0.032 0.000 3.065 301 T HA 0.221 4.571 4.350 0.000 0.000 0.252 301 T C 0.130 174.837 174.700 0.013 0.000 1.099 301 T CA 0.049 62.162 62.100 0.022 0.000 1.063 301 T CB -0.047 68.836 68.868 0.025 0.000 0.948 301 T HN 0.537 nan 8.240 nan 0.000 0.506 302 D N -0.435 119.974 120.400 0.015 0.000 2.736 302 D HA 0.590 5.230 4.640 0.000 0.000 0.223 302 D C -1.687 174.620 176.300 0.011 0.000 1.231 302 D CA -0.604 53.400 54.000 0.008 0.000 0.818 302 D CB 2.633 43.436 40.800 0.006 0.000 1.587 302 D HN 0.010 nan 8.370 nan 0.000 0.463 303 V N 1.563 121.487 119.914 0.016 0.000 2.540 303 V HA 0.424 4.544 4.120 0.000 0.000 0.302 303 V C -0.270 175.866 176.094 0.070 0.000 1.035 303 V CA -0.823 61.489 62.300 0.020 0.000 0.873 303 V CB 1.881 33.701 31.823 -0.005 0.000 0.992 303 V HN 0.389 nan 8.190 nan 0.000 0.428 304 V N 4.388 124.308 119.914 0.010 0.000 2.498 304 V HA 0.264 4.384 4.120 0.000 0.000 0.279 304 V C 0.182 176.303 176.094 0.045 0.000 1.048 304 V CA -0.427 61.874 62.300 0.002 0.000 0.967 304 V CB 0.691 32.439 31.823 -0.126 0.000 0.988 304 V HN 0.781 nan 8.190 nan 0.000 0.473 305 H N 5.758 124.765 119.070 -0.104 0.000 2.690 305 H HA 0.369 4.926 4.556 0.000 0.000 0.289 305 H C -0.118 175.190 175.328 -0.034 0.000 1.089 305 H CA -0.495 55.509 56.048 -0.074 0.000 1.299 305 H CB 0.854 30.556 29.762 -0.101 0.000 1.405 305 H HN 0.535 nan 8.280 nan 0.000 0.463 306 M N 1.710 121.358 119.600 0.079 0.000 2.241 306 M HA 0.082 4.562 4.480 0.000 0.000 0.335 306 M C 0.511 176.824 176.300 0.021 0.000 1.122 306 M CA 0.046 55.334 55.300 -0.020 0.000 1.164 306 M CB 0.760 33.282 32.600 -0.130 0.000 1.459 306 M HN 0.396 nan 8.290 nan 0.000 0.461 307 T N 4.508 119.037 114.554 -0.042 0.000 2.782 307 T HA 0.497 4.847 4.350 0.000 0.000 0.298 307 T C -0.207 174.453 174.700 -0.066 0.000 0.944 307 T CA -0.250 61.831 62.100 -0.031 0.000 1.001 307 T CB -0.390 68.453 68.868 -0.043 0.000 0.932 307 T HN 0.381 nan 8.240 nan 0.000 0.524 308 L N 2.965 124.141 121.223 -0.079 0.000 2.330 308 L HA 0.560 4.900 4.340 0.000 0.000 0.271 308 L C 0.371 177.198 176.870 -0.072 0.000 1.013 308 L CA -1.299 53.466 54.840 -0.125 0.000 0.816 308 L CB 1.781 43.677 42.059 -0.273 0.000 1.287 308 L HN 0.336 nan 8.230 nan 0.000 0.435 309 K N 0.197 120.562 120.400 -0.058 0.000 2.154 309 K HA 0.205 4.525 4.320 0.000 0.000 0.264 309 K C 1.002 177.584 176.600 -0.031 0.000 1.008 309 K CA -0.295 55.977 56.287 -0.025 0.000 0.937 309 K CB 1.162 33.663 32.500 0.001 0.000 1.002 309 K HN 0.532 nan 8.250 nan 0.000 0.469 310 S N 1.548 117.240 115.700 -0.013 0.000 2.380 310 S HA -0.215 4.255 4.470 0.000 0.000 0.229 310 S C 1.041 175.633 174.600 -0.014 0.000 1.043 310 S CA 1.765 59.958 58.200 -0.011 0.000 1.038 310 S CB -0.309 62.891 63.200 -0.001 0.000 0.872 310 S HN 0.636 nan 8.310 nan 0.000 0.456 311 D N 1.000 121.396 120.400 -0.007 0.000 2.219 311 D HA -0.084 4.556 4.640 0.000 0.000 0.205 311 D C 1.831 178.120 176.300 -0.020 0.000 0.970 311 D CA 0.900 54.899 54.000 -0.001 0.000 0.851 311 D CB -0.204 40.607 40.800 0.018 0.000 0.943 311 D HN 0.580 nan 8.370 nan 0.000 0.488 312 E N 0.924 121.097 120.200 -0.045 0.000 2.051 312 E HA -0.076 4.274 4.350 0.000 0.000 0.189 312 E C 2.023 178.556 176.600 -0.112 0.000 0.979 312 E CA 0.412 56.758 56.400 -0.089 0.000 0.803 312 E CB 0.057 29.682 29.700 -0.125 0.000 0.761 312 E HN 0.306 nan 8.360 nan 0.000 0.451 313 E N 1.043 121.175 120.200 -0.114 0.000 2.160 313 E HA -0.226 4.124 4.350 0.000 0.000 0.195 313 E C 1.944 178.516 176.600 -0.047 0.000 0.991 313 E CA 0.873 57.212 56.400 -0.101 0.000 0.810 313 E CB -0.039 29.630 29.700 -0.052 0.000 0.742 313 E HN -0.044 nan 8.360 nan 0.000 0.466 314 K N 1.620 122.000 120.400 -0.033 0.000 2.057 314 K HA -0.152 4.168 4.320 0.000 0.000 0.206 314 K C 2.004 178.596 176.600 -0.013 0.000 1.050 314 K CA 1.411 57.689 56.287 -0.014 0.000 0.935 314 K CB -0.113 32.383 32.500 -0.006 0.000 0.715 314 K HN 0.074 nan 8.250 nan 0.000 0.439 315 Q N -0.399 119.388 119.800 -0.021 0.000 2.124 315 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 315 Q C 1.807 177.798 176.000 -0.014 0.000 0.977 315 Q CA 1.200 56.995 55.803 -0.014 0.000 0.850 315 Q CB -0.111 28.613 28.738 -0.023 0.000 0.901 315 Q HN 0.141 nan 8.270 nan 0.000 0.429 316 L N -0.369 120.836 121.223 -0.031 0.000 2.056 316 L HA -0.141 4.199 4.340 0.000 0.000 0.207 316 L C 2.224 179.094 176.870 0.001 0.000 1.078 316 L CA 1.284 56.113 54.840 -0.019 0.000 0.749 316 L CB -0.825 41.212 42.059 -0.037 0.000 0.901 316 L HN 0.051 nan 8.230 nan 0.000 0.433 317 V N -0.525 119.389 119.914 -0.001 0.000 2.407 317 V HA -0.308 3.812 4.120 0.000 0.000 0.248 317 V C 2.492 178.594 176.094 0.012 0.000 1.055 317 V CA 1.571 63.873 62.300 0.004 0.000 1.049 317 V CB -0.563 31.260 31.823 0.001 0.000 0.662 317 V HN 0.452 nan 8.190 nan 0.000 0.455 318 K N -0.138 120.270 120.400 0.014 0.000 2.057 318 K HA -0.114 4.206 4.320 0.000 0.000 0.206 318 K C 2.431 179.050 176.600 0.031 0.000 1.050 318 K CA 1.639 57.940 56.287 0.022 0.000 0.935 318 K CB -0.297 32.214 32.500 0.018 0.000 0.715 318 K HN 0.390 nan 8.250 nan 0.000 0.439 319 S N 1.100 116.818 115.700 0.029 0.000 2.368 319 S HA -0.143 4.327 4.470 0.000 0.000 0.225 319 S C 2.165 176.796 174.600 0.052 0.000 1.030 319 S CA 1.231 59.454 58.200 0.039 0.000 0.999 319 S CB -0.233 62.989 63.200 0.037 0.000 0.844 319 S HN 0.426 nan 8.310 nan 0.000 0.459 320 A N 1.653 124.500 122.820 0.046 0.000 1.940 320 A HA -0.179 4.141 4.320 0.000 0.000 0.219 320 A C 1.991 179.635 177.584 0.099 0.000 1.176 320 A CA 1.531 53.603 52.037 0.058 0.000 0.631 320 A CB -0.530 18.481 19.000 0.019 0.000 0.814 320 A HN 0.581 nan 8.150 nan 0.000 0.446 321 E N -0.890 119.361 120.200 0.084 0.000 2.106 321 E HA -0.111 4.240 4.350 0.000 0.000 0.192 321 E C 2.017 178.694 176.600 0.127 0.000 0.984 321 E CA 1.481 57.953 56.400 0.121 0.000 0.806 321 E CB -0.304 29.444 29.700 0.079 0.000 0.750 321 E HN 0.626 nan 8.360 nan 0.000 0.458 322 T N 1.779 116.383 114.554 0.082 0.000 2.737 322 T HA -0.089 4.261 4.350 0.000 0.000 0.265 322 T C 2.030 176.761 174.700 0.052 0.000 1.038 322 T CA 0.753 62.887 62.100 0.056 0.000 1.144 322 T CB -0.170 68.722 68.868 0.040 0.000 0.866 322 T HN 0.072 nan 8.240 nan 0.000 0.434 323 L N -0.226 121.040 121.223 0.072 0.000 2.017 323 L HA -0.057 4.283 4.340 0.000 0.000 0.208 323 L C 2.570 179.470 176.870 0.049 0.000 1.073 323 L CA 1.389 56.263 54.840 0.056 0.000 0.745 323 L CB -0.578 41.526 42.059 0.077 0.000 0.894 323 L HN 0.468 nan 8.230 nan 0.000 0.432 324 W N 1.436 122.695 121.300 -0.069 0.000 2.374 324 W HA -0.150 4.510 4.660 0.000 0.000 0.288 324 W C 1.979 178.472 176.519 -0.044 0.000 1.218 324 W CA 1.366 58.663 57.345 -0.080 0.000 1.245 324 W CB -0.164 29.261 29.460 -0.058 0.000 1.126 324 W HN 0.214 nan 8.180 nan 0.000 0.545 325 G N 0.678 109.442 108.800 -0.060 0.000 2.442 325 G HA2 -0.269 3.691 3.960 0.000 0.000 0.219 325 G HA3 -0.269 3.691 3.960 0.000 0.000 0.219 325 G C 1.378 176.155 174.900 -0.205 0.000 1.141 325 G CA 1.554 46.579 45.100 -0.126 0.000 0.763 325 G HN 0.218 nan 8.290 nan 0.000 0.554 326 V N 0.261 120.075 119.914 -0.167 0.000 2.379 326 V HA -0.148 3.972 4.120 0.000 0.000 0.243 326 V C 2.832 178.788 176.094 -0.230 0.000 1.035 326 V CA 1.870 64.079 62.300 -0.152 0.000 1.035 326 V CB -0.587 31.186 31.823 -0.083 0.000 0.673 326 V HN 0.396 nan 8.190 nan 0.000 0.457 327 Q N 0.927 120.541 119.800 -0.310 0.000 2.152 327 Q HA -0.280 4.060 4.340 0.000 0.000 0.206 327 Q C 2.172 177.843 176.000 -0.548 0.000 0.985 327 Q CA 1.996 57.579 55.803 -0.366 0.000 0.863 327 Q CB -0.362 28.091 28.738 -0.475 0.000 0.904 327 Q HN 0.775 nan 8.270 nan 0.000 0.422 328 K N 0.029 119.874 120.400 -0.925 0.000 2.442 328 K HA -0.102 4.218 4.320 0.000 0.000 0.198 328 K C 0.488 176.894 176.600 -0.324 0.000 1.042 328 K CA 1.401 57.239 56.287 -0.748 0.000 0.958 328 K CB 0.247 32.252 32.500 -0.825 0.000 0.766 328 K HN 0.008 nan 8.250 nan 0.000 0.474 329 D N 0.826 121.073 120.400 -0.255 0.000 2.360 329 D HA 0.162 4.802 4.640 0.000 0.000 0.210 329 D C 0.215 176.457 176.300 -0.097 0.000 1.047 329 D CA 0.087 54.002 54.000 -0.141 0.000 0.854 329 D CB 0.214 40.943 40.800 -0.118 0.000 0.936 329 D HN 0.144 nan 8.370 nan 0.000 0.514 330 L N 0.292 121.457 121.223 -0.097 0.000 2.436 330 L HA 0.263 4.603 4.340 0.000 0.000 0.265 330 L C 0.459 177.310 176.870 -0.033 0.000 1.168 330 L CA 0.162 54.972 54.840 -0.050 0.000 0.815 330 L CB 0.900 42.948 42.059 -0.019 0.000 1.109 330 L HN -0.256 nan 8.230 nan 0.000 0.462 331 T N 3.698 118.237 114.554 -0.025 0.000 2.821 331 T HA 0.509 4.859 4.350 0.000 0.000 0.307 331 T C 0.115 174.804 174.700 -0.017 0.000 1.034 331 T CA -0.409 61.680 62.100 -0.018 0.000 0.953 331 T CB 0.402 69.260 68.868 -0.017 0.000 0.968 331 T HN 0.271 nan 8.240 nan 0.000 0.462 332 L N 0.000 121.211 121.223 -0.020 0.000 2.949 332 L HA 0.000 4.340 4.340 0.000 0.000 0.249 332 L CA 0.000 54.821 54.840 -0.032 0.000 0.813 332 L CB 0.000 42.025 42.059 -0.056 0.000 0.961 332 L HN 0.000 nan 8.230 nan 0.000 0.502