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 2ib7_1_A DATA FIRST_RESID 37 DATA SEQUENCE PTLKEVVIVS ATRTPIGSFL GSLSLLPATK LGSIAIQGAI EKAGIPKEEV DATA SEQUENCE KEAYMGNVLQ GGEGQAPTRQ AVLGAGLPIS TPCTTINKVC ASGMKAIMMA DATA SEQUENCE SQSLMCGHQD VMVAGGMESM SNVPYVMNRG STPYGGVKLE DLIVKDGLTD DATA SEQUENCE VYNKIHMGSC AENTAKKLNI ARNEQDAYAI NSYTRSKAAW EAGKFGNEVI DATA SEQUENCE PVTVTVKGQP DVVVKEDEEY KRVDFSKVPK LKTVFQKENG TVTAANASTL DATA SEQUENCE NDGAAALVLM TADAAKRLNV TPLARIVAFA DAAVEPIDFP IAPVYAASMV DATA SEQUENCE LKDVGLKKED IAMWEVNEAF SLVVLANIKM LEIDPQKVNI NGGAVSLGHP DATA SEQUENCE IGMSGARIVG HLTHALKQGE YGLASICNGG GGASAMLIQK L 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 37 P HA 0.000 nan 4.420 nan 0.000 0.216 37 P C 0.000 177.295 177.300 -0.008 0.000 1.155 37 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 37 P CB 0.000 31.700 31.700 0.000 0.000 0.726 38 T N 0.875 115.423 114.554 -0.010 0.000 2.909 38 T HA 0.451 4.801 4.350 0.000 0.000 0.289 38 T C 0.408 175.096 174.700 -0.021 0.000 1.005 38 T CA -0.627 61.465 62.100 -0.014 0.000 1.084 38 T CB 0.303 69.164 68.868 -0.011 0.000 0.975 38 T HN 0.229 nan 8.240 nan 0.000 0.509 39 L N 3.004 124.213 121.223 -0.023 0.000 2.499 39 L HA 0.168 4.508 4.340 0.000 0.000 0.273 39 L C 0.892 177.750 176.870 -0.020 0.000 1.195 39 L CA 0.107 54.930 54.840 -0.027 0.000 0.882 39 L CB 0.068 42.111 42.059 -0.027 0.000 1.133 39 L HN 0.487 nan 8.230 nan 0.000 0.483 40 K N 2.950 123.338 120.400 -0.020 0.000 2.154 40 K HA 0.203 4.524 4.320 0.000 0.000 0.264 40 K C -0.104 176.495 176.600 -0.001 0.000 1.008 40 K CA -0.595 55.685 56.287 -0.011 0.000 0.937 40 K CB 1.187 33.678 32.500 -0.014 0.000 1.002 40 K HN 0.507 nan 8.250 nan 0.000 0.469 41 E N 2.041 122.242 120.200 0.001 0.000 2.301 41 E HA 0.160 4.510 4.350 0.000 0.000 0.275 41 E C -1.147 175.462 176.600 0.015 0.000 1.030 41 E CA -0.599 55.806 56.400 0.009 0.000 0.852 41 E CB 1.052 30.753 29.700 0.002 0.000 1.060 41 E HN 0.172 nan 8.360 nan 0.000 0.401 42 V N 4.989 124.922 119.914 0.032 0.000 2.513 42 V HA 0.352 4.473 4.120 0.000 0.000 0.299 42 V C -0.044 176.063 176.094 0.022 0.000 1.035 42 V CA -0.710 61.609 62.300 0.032 0.000 0.889 42 V CB 1.368 33.229 31.823 0.063 0.000 0.988 42 V HN 0.593 nan 8.190 nan 0.000 0.440 43 V N 2.807 122.724 119.914 0.004 0.000 2.769 43 V HA 0.674 4.794 4.120 0.000 0.000 0.312 43 V C -0.490 175.593 176.094 -0.018 0.000 1.061 43 V CA -0.889 61.405 62.300 -0.009 0.000 0.931 43 V CB 2.002 33.814 31.823 -0.019 0.000 1.010 43 V HN 0.661 nan 8.190 nan 0.000 0.433 44 I N 3.435 123.988 120.570 -0.029 0.000 2.325 44 I HA 0.283 4.453 4.170 0.000 0.000 0.291 44 I C 0.863 176.950 176.117 -0.051 0.000 1.019 44 I CA -0.234 61.042 61.300 -0.040 0.000 1.302 44 I CB 1.734 39.702 38.000 -0.053 0.000 1.401 44 I HN 0.537 nan 8.210 nan 0.000 0.485 45 V N 4.043 123.933 119.914 -0.040 0.000 2.949 45 V HA 0.045 4.165 4.120 0.000 0.000 0.245 45 V C 0.682 176.755 176.094 -0.036 0.000 1.086 45 V CA 0.801 63.080 62.300 -0.036 0.000 1.097 45 V CB 0.124 31.933 31.823 -0.023 0.000 0.762 45 V HN 0.873 nan 8.190 nan 0.000 0.470 46 S N -0.843 114.841 115.700 -0.027 0.000 2.570 46 S HA 0.850 5.320 4.470 0.000 0.000 0.270 46 S C -0.954 173.655 174.600 0.014 0.000 1.149 46 S CA -0.110 58.089 58.200 -0.002 0.000 0.837 46 S CB 2.401 65.618 63.200 0.029 0.000 1.124 46 S HN 0.789 nan 8.310 nan 0.000 0.465 47 A N 1.269 124.140 122.820 0.085 0.000 2.466 47 A HA 0.782 5.102 4.320 0.000 0.000 0.284 47 A C -0.569 177.166 177.584 0.252 0.000 1.049 47 A CA -0.588 51.531 52.037 0.137 0.000 0.760 47 A CB 1.253 20.301 19.000 0.081 0.000 1.274 47 A HN 0.889 nan 8.150 nan 0.000 0.412 48 T N 1.812 116.453 114.554 0.144 0.000 2.906 48 T HA 0.827 5.177 4.350 0.000 0.000 0.295 48 T C -0.329 174.423 174.700 0.087 0.000 1.061 48 T CA -0.705 61.462 62.100 0.111 0.000 1.000 48 T CB 1.770 70.686 68.868 0.081 0.000 1.103 48 T HN 0.996 nan 8.240 nan 0.000 0.486 49 R N -0.654 119.891 120.500 0.075 0.000 2.739 49 R HA 0.740 5.080 4.340 0.000 0.000 0.271 49 R C -0.362 175.976 176.300 0.064 0.000 1.010 49 R CA -1.008 55.132 56.100 0.067 0.000 0.897 49 R CB 0.749 31.091 30.300 0.069 0.000 1.236 49 R HN 0.682 nan 8.270 nan 0.000 0.466 50 T N -0.615 113.972 114.554 0.055 0.000 2.813 50 T HA 0.339 4.689 4.350 0.000 0.000 0.297 50 T C -2.050 172.690 174.700 0.067 0.000 1.036 50 T CA -1.273 60.860 62.100 0.055 0.000 1.044 50 T CB 0.603 69.493 68.868 0.038 0.000 0.993 50 T HN 0.397 nan 8.240 nan 0.000 0.535 51 P HA 0.272 nan 4.420 nan 0.000 0.271 51 P C -0.462 176.860 177.300 0.037 0.000 1.244 51 P CA -0.363 62.778 63.100 0.067 0.000 0.793 51 P CB 0.255 31.964 31.700 0.014 0.000 0.984 52 I N 0.554 121.143 120.570 0.032 0.000 2.315 52 I HA 0.357 4.527 4.170 0.000 0.000 0.291 52 I C 1.074 177.197 176.117 0.010 0.000 1.006 52 I CA -0.083 61.233 61.300 0.027 0.000 1.265 52 I CB 0.941 38.964 38.000 0.039 0.000 1.387 52 I HN 0.302 nan 8.210 nan 0.000 0.475 53 G N 3.979 112.787 108.800 0.013 0.000 2.400 53 G HA2 0.434 4.394 3.960 0.000 0.000 0.301 53 G HA3 0.434 4.394 3.960 0.000 0.000 0.301 53 G C -0.346 174.574 174.900 0.033 0.000 1.154 53 G CA -0.320 44.782 45.100 0.004 0.000 0.852 53 G HN 0.564 nan 8.290 nan 0.000 0.511 54 S N -0.090 115.628 115.700 0.030 0.000 2.600 54 S HA 0.236 4.706 4.470 0.000 0.000 0.265 54 S C -0.074 174.598 174.600 0.121 0.000 1.325 54 S CA -0.395 57.853 58.200 0.080 0.000 1.002 54 S CB 0.725 63.961 63.200 0.060 0.000 0.921 54 S HN 0.444 nan 8.310 nan 0.000 0.554 55 F N 2.631 122.582 119.950 0.002 0.000 2.590 55 F HA 0.100 4.627 4.527 0.000 0.000 0.389 55 F C 0.976 176.775 175.800 -0.002 0.000 1.049 55 F CA -0.223 57.778 58.000 0.000 0.000 1.199 55 F CB -0.869 38.138 39.000 0.011 0.000 1.058 55 F HN 0.507 nan 8.300 nan 0.000 0.556 56 L N 4.390 125.344 121.223 -0.447 0.000 4.040 56 L HA -0.291 4.049 4.340 0.000 0.000 0.410 56 L C 0.919 177.692 176.870 -0.161 0.000 1.187 56 L CA 0.463 55.079 54.840 -0.373 0.000 0.956 56 L CB -2.387 39.395 42.059 -0.462 0.000 2.022 56 L HN 0.812 nan 8.230 nan 0.000 0.897 57 G N -0.208 108.536 108.800 -0.093 0.000 3.019 57 G HA2 0.396 4.356 3.960 0.000 0.000 0.152 57 G HA3 0.396 4.356 3.960 0.000 0.000 0.152 57 G C 1.022 175.890 174.900 -0.053 0.000 1.320 57 G CA 0.430 45.497 45.100 -0.055 0.000 1.013 57 G HN 0.291 nan 8.290 nan 0.000 0.593 58 S N -0.665 115.008 115.700 -0.045 0.000 2.419 58 S HA -0.024 4.446 4.470 0.000 0.000 0.235 58 S C 1.841 176.419 174.600 -0.037 0.000 1.019 58 S CA 1.195 59.368 58.200 -0.045 0.000 0.982 58 S CB -0.269 62.900 63.200 -0.052 0.000 0.789 58 S HN 0.274 nan 8.310 nan 0.000 0.490 59 L N 1.862 123.066 121.223 -0.031 0.000 2.808 59 L HA 0.262 4.602 4.340 0.000 0.000 0.246 59 L C 2.100 178.953 176.870 -0.028 0.000 1.153 59 L CA 0.407 55.234 54.840 -0.023 0.000 0.956 59 L CB -0.101 41.951 42.059 -0.010 0.000 1.270 59 L HN 0.411 nan 8.230 nan 0.000 0.528 60 S N -0.131 115.541 115.700 -0.046 0.000 2.469 60 S HA -0.094 4.376 4.470 0.000 0.000 0.238 60 S C 1.685 176.252 174.600 -0.055 0.000 0.998 60 S CA 0.753 58.914 58.200 -0.065 0.000 0.957 60 S CB -0.310 62.822 63.200 -0.113 0.000 0.764 60 S HN 0.460 nan 8.310 nan 0.000 0.514 61 L N 0.376 121.573 121.223 -0.042 0.000 2.478 61 L HA 0.277 4.617 4.340 0.000 0.000 0.223 61 L C 0.380 177.236 176.870 -0.024 0.000 1.140 61 L CA 0.305 55.125 54.840 -0.034 0.000 0.842 61 L CB -0.252 41.790 42.059 -0.029 0.000 0.953 61 L HN 0.286 nan 8.230 nan 0.000 0.452 62 L N 0.717 121.928 121.223 -0.020 0.000 2.275 62 L HA 0.374 4.714 4.340 0.000 0.000 0.288 62 L C -2.192 174.672 176.870 -0.010 0.000 1.046 62 L CA -2.144 52.688 54.840 -0.012 0.000 0.805 62 L CB 0.730 42.785 42.059 -0.007 0.000 1.193 62 L HN -0.237 nan 8.230 nan 0.000 0.426 63 P HA 0.030 nan 4.420 nan 0.000 0.269 63 P C 0.444 177.742 177.300 -0.002 0.000 1.215 63 P CA -0.121 62.976 63.100 -0.006 0.000 0.780 63 P CB 0.840 32.538 31.700 -0.004 0.000 0.898 64 A N 2.409 125.228 122.820 -0.001 0.000 1.927 64 A HA -0.250 4.070 4.320 0.000 0.000 0.220 64 A C 2.007 179.594 177.584 0.005 0.000 1.185 64 A CA 2.863 54.901 52.037 0.001 0.000 0.639 64 A CB -2.157 16.842 19.000 -0.002 0.000 0.820 64 A HN 0.670 nan 8.150 nan 0.000 0.451 65 T N -2.254 112.302 114.554 0.004 0.000 2.867 65 T HA -0.124 4.226 4.350 0.000 0.000 0.268 65 T C 1.796 176.501 174.700 0.008 0.000 1.057 65 T CA 1.683 63.787 62.100 0.007 0.000 1.136 65 T CB -0.180 68.692 68.868 0.006 0.000 0.874 65 T HN 0.427 nan 8.240 nan 0.000 0.466 66 K N 1.433 121.837 120.400 0.006 0.000 2.057 66 K HA 0.151 4.471 4.320 0.000 0.000 0.206 66 K C 2.196 178.801 176.600 0.009 0.000 1.050 66 K CA 1.066 57.357 56.287 0.007 0.000 0.935 66 K CB -0.832 31.670 32.500 0.003 0.000 0.715 66 K HN 0.436 nan 8.250 nan 0.000 0.439 67 L N -0.191 121.038 121.223 0.010 0.000 2.042 67 L HA -0.103 4.237 4.340 0.000 0.000 0.210 67 L C 2.463 179.344 176.870 0.018 0.000 1.076 67 L CA 1.463 56.311 54.840 0.014 0.000 0.749 67 L CB -1.074 40.993 42.059 0.014 0.000 0.893 67 L HN 0.475 nan 8.230 nan 0.000 0.432 68 G N -0.562 108.248 108.800 0.017 0.000 2.491 68 G HA2 -0.288 3.672 3.960 0.000 0.000 0.218 68 G HA3 -0.288 3.672 3.960 0.000 0.000 0.218 68 G C 1.725 176.637 174.900 0.020 0.000 1.180 68 G CA 1.083 46.195 45.100 0.019 0.000 0.774 68 G HN 0.364 nan 8.290 nan 0.000 0.562 69 S N 0.531 116.241 115.700 0.016 0.000 2.370 69 S HA -0.096 4.374 4.470 0.000 0.000 0.226 69 S C 2.289 176.899 174.600 0.017 0.000 1.033 69 S CA 1.170 59.380 58.200 0.015 0.000 1.011 69 S CB -0.253 62.955 63.200 0.012 0.000 0.852 69 S HN 0.404 nan 8.310 nan 0.000 0.457 70 I N 1.532 122.113 120.570 0.018 0.000 2.179 70 I HA -0.219 3.951 4.170 0.000 0.000 0.242 70 I C 2.724 178.857 176.117 0.027 0.000 1.088 70 I CA 1.203 62.516 61.300 0.021 0.000 1.357 70 I CB -0.534 37.479 38.000 0.021 0.000 1.051 70 I HN 0.276 nan 8.210 nan 0.000 0.409 71 A N 0.876 123.714 122.820 0.029 0.000 1.902 71 A HA -0.156 4.164 4.320 0.000 0.000 0.217 71 A C 2.304 179.908 177.584 0.033 0.000 1.181 71 A CA 1.451 53.509 52.037 0.035 0.000 0.623 71 A CB -0.770 18.252 19.000 0.038 0.000 0.818 71 A HN 0.369 nan 8.150 nan 0.000 0.443 72 I N -0.874 119.712 120.570 0.026 0.000 2.163 72 I HA -0.303 3.867 4.170 0.000 0.000 0.240 72 I C 2.809 178.938 176.117 0.020 0.000 1.081 72 I CA 1.864 63.177 61.300 0.022 0.000 1.353 72 I CB -0.357 37.654 38.000 0.018 0.000 1.054 72 I HN 0.519 nan 8.210 nan 0.000 0.407 73 Q N 0.948 120.760 119.800 0.019 0.000 2.112 73 Q HA -0.198 4.142 4.340 0.000 0.000 0.206 73 Q C 2.149 178.162 176.000 0.022 0.000 0.987 73 Q CA 2.252 58.066 55.803 0.018 0.000 0.858 73 Q CB -0.391 28.357 28.738 0.017 0.000 0.905 73 Q HN 0.541 nan 8.270 nan 0.000 0.420 74 G N -0.130 108.686 108.800 0.027 0.000 2.402 74 G HA2 -0.209 3.751 3.960 0.000 0.000 0.216 74 G HA3 -0.209 3.751 3.960 0.000 0.000 0.216 74 G C 1.457 176.379 174.900 0.037 0.000 1.162 74 G CA 0.734 45.853 45.100 0.033 0.000 0.777 74 G HN 0.513 nan 8.290 nan 0.000 0.539 75 A N 0.665 123.508 122.820 0.038 0.000 1.933 75 A HA 0.076 4.396 4.320 0.000 0.000 0.218 75 A C 2.380 179.981 177.584 0.028 0.000 1.175 75 A CA 1.194 53.255 52.037 0.040 0.000 0.628 75 A CB -0.315 18.707 19.000 0.037 0.000 0.814 75 A HN 0.381 nan 8.150 nan 0.000 0.444 76 I N -0.559 120.023 120.570 0.020 0.000 2.252 76 I HA -0.237 3.933 4.170 0.000 0.000 0.245 76 I C 2.478 178.604 176.117 0.015 0.000 1.102 76 I CA 1.443 62.751 61.300 0.013 0.000 1.385 76 I CB -0.400 37.605 38.000 0.009 0.000 1.064 76 I HN 0.408 nan 8.210 nan 0.000 0.414 77 E N 0.872 121.083 120.200 0.019 0.000 2.058 77 E HA -0.218 4.132 4.350 0.000 0.000 0.194 77 E C 2.125 178.738 176.600 0.022 0.000 0.997 77 E CA 1.043 57.454 56.400 0.019 0.000 0.801 77 E CB 0.011 29.724 29.700 0.021 0.000 0.746 77 E HN 0.336 nan 8.360 nan 0.000 0.450 78 K N 0.253 120.671 120.400 0.030 0.000 2.148 78 K HA -0.056 4.264 4.320 0.000 0.000 0.204 78 K C 2.017 178.634 176.600 0.029 0.000 1.050 78 K CA 0.954 57.264 56.287 0.037 0.000 0.942 78 K CB -0.116 32.421 32.500 0.060 0.000 0.724 78 K HN 0.074 nan 8.250 nan 0.000 0.446 79 A N 0.605 123.438 122.820 0.021 0.000 2.066 79 A HA 0.098 4.418 4.320 0.000 0.000 0.218 79 A C 1.461 179.049 177.584 0.006 0.000 1.157 79 A CA 1.284 53.327 52.037 0.010 0.000 0.670 79 A CB -0.431 18.572 19.000 0.005 0.000 0.804 79 A HN 0.400 nan 8.150 nan 0.000 0.453 80 G N -0.508 108.297 108.800 0.009 0.000 2.182 80 G HA2 -0.212 3.748 3.960 0.000 0.000 0.248 80 G HA3 -0.212 3.748 3.960 0.000 0.000 0.248 80 G C 0.091 174.993 174.900 0.003 0.000 1.042 80 G CA 0.441 45.544 45.100 0.006 0.000 0.775 80 G HN 1.423 nan 8.290 nan 0.000 0.501 81 I N -2.953 117.619 120.570 0.002 0.000 2.846 81 I HA 0.839 5.010 4.170 0.000 0.000 0.307 81 I C -2.279 173.838 176.117 0.001 0.000 1.053 81 I CA -3.340 57.960 61.300 0.000 0.000 1.050 81 I CB 1.776 39.774 38.000 -0.003 0.000 1.239 81 I HN -0.123 nan 8.210 nan 0.000 0.439 82 P HA 0.235 nan 4.420 nan 0.000 0.271 82 P C -0.177 177.122 177.300 -0.001 0.000 1.216 82 P CA -0.363 62.737 63.100 0.000 0.000 0.776 82 P CB 0.759 32.459 31.700 -0.000 0.000 0.881 83 K N 1.221 121.622 120.400 0.001 0.000 2.160 83 K HA -0.206 4.114 4.320 0.000 0.000 0.206 83 K C 1.360 177.959 176.600 -0.003 0.000 1.047 83 K CA 1.568 57.855 56.287 -0.000 0.000 0.930 83 K CB -0.095 32.406 32.500 0.002 0.000 0.720 83 K HN 0.461 nan 8.250 nan 0.000 0.450 84 E N 0.685 120.883 120.200 -0.002 0.000 2.268 84 E HA -0.132 4.219 4.350 0.000 0.000 0.195 84 E C 1.480 178.077 176.600 -0.005 0.000 0.995 84 E CA 0.725 57.124 56.400 -0.003 0.000 0.836 84 E CB 0.051 29.750 29.700 -0.002 0.000 0.763 84 E HN 0.195 nan 8.360 nan 0.000 0.491 85 E N 0.065 120.261 120.200 -0.006 0.000 2.274 85 E HA -0.034 4.316 4.350 0.000 0.000 0.194 85 E C 0.035 176.626 176.600 -0.014 0.000 0.996 85 E CA 0.233 56.627 56.400 -0.009 0.000 0.840 85 E CB 0.157 29.852 29.700 -0.008 0.000 0.772 85 E HN 0.072 nan 8.360 nan 0.000 0.491 86 V N 3.162 123.067 119.914 -0.015 0.000 2.439 86 V HA -0.017 4.103 4.120 0.000 0.000 0.271 86 V C 1.311 177.389 176.094 -0.026 0.000 1.040 86 V CA 0.201 62.487 62.300 -0.024 0.000 1.002 86 V CB 1.025 32.834 31.823 -0.022 0.000 1.000 86 V HN -0.020 nan 8.190 nan 0.000 0.477 87 K N 3.116 123.495 120.400 -0.036 0.000 2.211 87 K HA 0.228 4.548 4.320 0.000 0.000 0.201 87 K C 0.628 177.202 176.600 -0.043 0.000 1.052 87 K CA 0.555 56.822 56.287 -0.033 0.000 0.973 87 K CB 0.535 33.017 32.500 -0.030 0.000 0.766 87 K HN 0.806 nan 8.250 nan 0.000 0.466 88 E N -1.268 118.885 120.200 -0.077 0.000 2.407 88 E HA 0.555 4.905 4.350 0.000 0.000 0.279 88 E C -1.978 174.534 176.600 -0.147 0.000 1.012 88 E CA -0.614 55.726 56.400 -0.101 0.000 0.800 88 E CB 2.057 31.674 29.700 -0.139 0.000 1.276 88 E HN 0.012 nan 8.360 nan 0.000 0.452 89 A N 2.391 125.153 122.820 -0.096 0.000 2.398 89 A HA 0.668 4.988 4.320 0.000 0.000 0.301 89 A C -1.987 175.663 177.584 0.110 0.000 1.041 89 A CA -0.515 51.491 52.037 -0.053 0.000 0.711 89 A CB 0.824 19.830 19.000 0.010 0.000 1.240 89 A HN 0.425 nan 8.150 nan 0.000 0.420 90 Y N 2.074 122.371 120.300 -0.005 0.000 2.341 90 Y HA 0.645 5.196 4.550 0.000 0.000 0.338 90 Y C -0.045 175.849 175.900 -0.010 0.000 0.965 90 Y CA -1.863 56.232 58.100 -0.009 0.000 1.108 90 Y CB 1.796 40.247 38.460 -0.016 0.000 1.180 90 Y HN 0.508 nan 8.280 nan 0.000 0.458 91 M N 2.494 122.179 119.600 0.141 0.000 2.321 91 M HA 0.428 4.908 4.480 0.000 0.000 0.315 91 M C 0.463 176.785 176.300 0.036 0.000 1.052 91 M CA -0.813 54.531 55.300 0.073 0.000 0.936 91 M CB 1.835 34.465 32.600 0.050 0.000 1.639 91 M HN 0.782 nan 8.290 nan 0.000 0.433 92 G N 2.368 111.183 108.800 0.025 0.000 2.441 92 G HA2 0.334 4.294 3.960 0.000 0.000 0.243 92 G HA3 0.334 4.294 3.960 0.000 0.000 0.243 92 G C -0.284 174.614 174.900 -0.003 0.000 1.281 92 G CA 0.011 45.112 45.100 0.002 0.000 0.854 92 G HN 0.730 nan 8.290 nan 0.000 0.560 93 N N 1.236 119.926 118.700 -0.017 0.000 3.127 93 N HA 0.039 4.779 4.740 0.000 0.000 0.239 93 N C 0.396 175.885 175.510 -0.034 0.000 1.200 93 N CA -0.549 52.488 53.050 -0.022 0.000 0.924 93 N CB 1.261 39.740 38.487 -0.013 0.000 1.583 93 N HN 0.093 nan 8.380 nan 0.000 0.645 94 V N 2.456 122.342 119.914 -0.047 0.000 2.446 94 V HA 0.145 4.265 4.120 0.000 0.000 0.244 94 V C 0.895 176.956 176.094 -0.054 0.000 1.039 94 V CA 1.087 63.353 62.300 -0.057 0.000 1.045 94 V CB -0.212 31.562 31.823 -0.081 0.000 0.681 94 V HN 0.584 nan 8.190 nan 0.000 0.459 95 L N 0.825 122.016 121.223 -0.053 0.000 2.426 95 L HA 0.345 4.686 4.340 0.000 0.000 0.255 95 L C 0.855 177.703 176.870 -0.036 0.000 1.080 95 L CA 0.098 54.909 54.840 -0.049 0.000 0.960 95 L CB 0.848 42.873 42.059 -0.058 0.000 1.326 95 L HN 0.210 nan 8.230 nan 0.000 0.441 96 Q N 1.199 120.980 119.800 -0.031 0.000 2.392 96 Q HA 0.120 4.461 4.340 0.000 0.000 0.203 96 Q C 1.288 177.277 176.000 -0.019 0.000 0.917 96 Q CA -0.091 55.699 55.803 -0.022 0.000 0.939 96 Q CB 0.602 29.327 28.738 -0.020 0.000 1.063 96 Q HN 0.729 nan 8.270 nan 0.000 0.516 97 G N 0.186 108.973 108.800 -0.022 0.000 2.254 97 G HA2 0.277 4.238 3.960 0.000 0.000 0.253 97 G HA3 0.277 4.238 3.960 0.000 0.000 0.253 97 G C 0.869 175.761 174.900 -0.013 0.000 1.246 97 G CA 0.334 45.424 45.100 -0.016 0.000 0.946 97 G HN 0.347 nan 8.290 nan 0.000 0.474 98 G N 2.002 110.798 108.800 -0.007 0.000 2.179 98 G HA2 -0.271 3.689 3.960 0.000 0.000 0.260 98 G HA3 -0.271 3.689 3.960 0.000 0.000 0.260 98 G C 0.869 175.767 174.900 -0.004 0.000 0.977 98 G CA 0.601 45.700 45.100 -0.003 0.000 0.641 98 G HN 0.691 nan 8.290 nan 0.000 0.533 99 E N 0.390 120.586 120.200 -0.006 0.000 2.482 99 E HA 0.376 4.726 4.350 0.000 0.000 0.196 99 E C 1.567 178.165 176.600 -0.002 0.000 1.047 99 E CA 0.444 56.841 56.400 -0.005 0.000 0.869 99 E CB 0.040 29.736 29.700 -0.006 0.000 0.836 99 E HN 1.599 nan 8.360 nan 0.000 0.520 100 G N 1.628 110.427 108.800 -0.001 0.000 2.756 100 G HA2 -0.289 3.671 3.960 0.000 0.000 0.678 100 G HA3 -0.289 3.671 3.960 0.000 0.000 0.678 100 G C -0.663 174.237 174.900 0.000 0.000 1.349 100 G CA -0.663 44.437 45.100 0.000 0.000 0.847 100 G HN 0.193 nan 8.290 nan 0.000 0.548 101 Q N 0.117 119.918 119.800 0.001 0.000 2.330 101 Q HA 0.458 4.798 4.340 0.000 0.000 0.279 101 Q C 1.032 177.034 176.000 0.003 0.000 1.024 101 Q CA 0.897 56.701 55.803 0.002 0.000 0.900 101 Q CB 0.265 29.004 28.738 0.003 0.000 1.221 101 Q HN 2.479 nan 8.270 nan 0.000 0.396 102 A N 4.639 127.460 122.820 0.003 0.000 2.303 102 A HA -0.128 4.192 4.320 0.000 0.000 0.286 102 A C -1.995 175.593 177.584 0.008 0.000 1.429 102 A CA 0.120 52.161 52.037 0.006 0.000 0.738 102 A CB -1.281 17.725 19.000 0.009 0.000 1.149 102 A HN 0.802 nan 8.150 nan 0.000 0.364 103 P HA -0.179 nan 4.420 nan 0.000 0.216 103 P C 1.809 179.118 177.300 0.014 0.000 1.157 103 P CA 2.139 65.243 63.100 0.007 0.000 0.880 103 P CB -0.043 31.658 31.700 0.002 0.000 0.791 104 T N -0.818 113.748 114.554 0.020 0.000 2.788 104 T HA -0.178 4.173 4.350 0.000 0.000 0.268 104 T C 1.902 176.620 174.700 0.030 0.000 1.044 104 T CA 1.516 63.635 62.100 0.032 0.000 1.139 104 T CB -0.493 68.405 68.868 0.051 0.000 0.867 104 T HN 0.034 nan 8.240 nan 0.000 0.454 105 R N 1.299 121.815 120.500 0.026 0.000 2.081 105 R HA -0.051 4.289 4.340 0.000 0.000 0.235 105 R C 2.442 178.752 176.300 0.016 0.000 1.131 105 R CA 1.564 57.677 56.100 0.022 0.000 0.960 105 R CB -0.415 29.897 30.300 0.019 0.000 0.856 105 R HN 0.481 nan 8.270 nan 0.000 0.436 106 Q N -0.677 119.131 119.800 0.014 0.000 2.096 106 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 106 Q C 2.131 178.138 176.000 0.012 0.000 0.982 106 Q CA 1.764 57.574 55.803 0.011 0.000 0.850 106 Q CB -0.253 28.490 28.738 0.008 0.000 0.901 106 Q HN 0.483 nan 8.270 nan 0.000 0.422 107 A N 0.262 123.090 122.820 0.014 0.000 1.902 107 A HA -0.134 4.186 4.320 0.000 0.000 0.217 107 A C 2.315 179.909 177.584 0.015 0.000 1.181 107 A CA 1.342 53.389 52.037 0.015 0.000 0.623 107 A CB -0.597 18.415 19.000 0.019 0.000 0.818 107 A HN 0.212 nan 8.150 nan 0.000 0.443 108 V N 0.049 119.973 119.914 0.017 0.000 2.283 108 V HA -0.188 3.932 4.120 0.000 0.000 0.243 108 V C 2.554 178.655 176.094 0.011 0.000 1.039 108 V CA 1.760 64.068 62.300 0.014 0.000 1.016 108 V CB -0.639 31.194 31.823 0.017 0.000 0.650 108 V HN 0.563 nan 8.190 nan 0.000 0.449 109 L N 0.412 121.642 121.223 0.011 0.000 2.083 109 L HA -0.082 4.259 4.340 0.000 0.000 0.209 109 L C 2.566 179.441 176.870 0.008 0.000 1.083 109 L CA 1.729 56.574 54.840 0.009 0.000 0.752 109 L CB -1.176 40.888 42.059 0.009 0.000 0.899 109 L HN 0.495 nan 8.230 nan 0.000 0.433 110 G N -0.518 108.287 108.800 0.009 0.000 2.509 110 G HA2 -0.106 3.854 3.960 0.000 0.000 0.218 110 G HA3 -0.106 3.854 3.960 0.000 0.000 0.218 110 G C 1.469 176.375 174.900 0.009 0.000 1.124 110 G CA 0.693 45.798 45.100 0.008 0.000 0.776 110 G HN 0.468 nan 8.290 nan 0.000 0.547 111 A N -0.540 122.286 122.820 0.010 0.000 2.275 111 A HA 0.506 4.826 4.320 0.000 0.000 0.212 111 A C 1.885 179.474 177.584 0.008 0.000 1.201 111 A CA 1.116 53.159 52.037 0.010 0.000 0.843 111 A CB -0.235 18.772 19.000 0.011 0.000 0.873 111 A HN 1.464 nan 8.150 nan 0.000 0.492 112 G N -1.183 107.621 108.800 0.007 0.000 2.137 112 G HA2 -0.179 3.782 3.960 0.000 0.000 0.237 112 G HA3 -0.179 3.782 3.960 0.000 0.000 0.237 112 G C -0.062 174.841 174.900 0.005 0.000 1.002 112 G CA 0.264 45.367 45.100 0.006 0.000 0.702 112 G HN 0.343 nan 8.290 nan 0.000 0.515 113 L N 0.776 122.002 121.223 0.005 0.000 2.453 113 L HA 0.526 4.867 4.340 0.000 0.000 0.261 113 L C -1.410 175.462 176.870 0.003 0.000 1.179 113 L CA -1.566 53.276 54.840 0.003 0.000 0.813 113 L CB 0.162 42.223 42.059 0.003 0.000 1.110 113 L HN -0.066 nan 8.230 nan 0.000 0.466 114 P HA 0.056 nan 4.420 nan 0.000 0.269 114 P C 0.619 177.921 177.300 0.003 0.000 1.209 114 P CA -0.266 62.836 63.100 0.002 0.000 0.776 114 P CB 0.360 32.061 31.700 0.001 0.000 0.876 115 I N 0.153 120.726 120.570 0.004 0.000 2.700 115 I HA -0.181 3.989 4.170 0.000 0.000 0.261 115 I C 1.413 177.533 176.117 0.005 0.000 1.219 115 I CA 1.553 62.856 61.300 0.005 0.000 1.463 115 I CB -1.739 36.264 38.000 0.005 0.000 1.092 115 I HN 0.189 nan 8.210 nan 0.000 0.452 116 S N -0.926 114.776 115.700 0.004 0.000 2.607 116 S HA 0.088 4.558 4.470 0.000 0.000 0.224 116 S C 0.902 175.505 174.600 0.004 0.000 0.969 116 S CA -0.048 58.154 58.200 0.004 0.000 0.927 116 S CB -1.414 61.787 63.200 0.002 0.000 0.772 116 S HN 0.486 nan 8.310 nan 0.000 0.533 117 T N 5.187 119.744 114.554 0.004 0.000 2.727 117 T HA 0.370 4.720 4.350 0.000 0.000 0.295 117 T C -2.617 172.090 174.700 0.013 0.000 0.915 117 T CA -1.085 61.017 62.100 0.004 0.000 1.066 117 T CB 0.702 69.571 68.868 0.001 0.000 0.891 117 T HN 0.222 nan 8.240 nan 0.000 0.516 118 P HA 0.373 nan 4.420 nan 0.000 0.271 118 P C -0.795 176.540 177.300 0.059 0.000 1.218 118 P CA -0.505 62.617 63.100 0.037 0.000 0.780 118 P CB 0.465 32.191 31.700 0.043 0.000 0.901 119 C N 1.527 120.873 119.300 0.077 0.000 2.698 119 C HA 0.703 5.163 4.460 0.000 0.000 0.309 119 C C -0.451 174.607 174.990 0.113 0.000 1.186 119 C CA -0.148 58.932 59.018 0.103 0.000 1.474 119 C CB 1.810 29.588 27.740 0.063 0.000 2.020 119 C HN 0.501 nan 8.230 nan 0.000 0.474 120 T N 1.833 116.479 114.554 0.154 0.000 2.971 120 T HA 0.480 4.830 4.350 0.000 0.000 0.304 120 T C -0.578 174.133 174.700 0.018 0.000 1.038 120 T CA -0.297 61.834 62.100 0.052 0.000 1.007 120 T CB 1.705 70.541 68.868 -0.053 0.000 1.055 120 T HN 0.647 nan 8.240 nan 0.000 0.451 121 T N 4.059 118.601 114.554 -0.019 0.000 2.799 121 T HA 0.547 4.898 4.350 0.000 0.000 0.286 121 T C -0.095 174.569 174.700 -0.060 0.000 0.973 121 T CA -0.700 61.387 62.100 -0.022 0.000 1.035 121 T CB 0.438 69.300 68.868 -0.011 0.000 0.932 121 T HN 0.321 nan 8.240 nan 0.000 0.469 122 I N 3.741 124.276 120.570 -0.058 0.000 2.404 122 I HA 0.421 4.591 4.170 0.000 0.000 0.293 122 I C 0.062 176.149 176.117 -0.051 0.000 0.992 122 I CA -0.899 60.353 61.300 -0.080 0.000 1.149 122 I CB 1.550 39.496 38.000 -0.091 0.000 1.315 122 I HN 0.563 nan 8.210 nan 0.000 0.446 123 N N 5.496 124.166 118.700 -0.051 0.000 2.617 123 N HA 0.196 4.936 4.740 0.000 0.000 0.263 123 N C -0.527 174.964 175.510 -0.033 0.000 1.074 123 N CA -0.254 52.772 53.050 -0.039 0.000 0.841 123 N CB 1.032 39.497 38.487 -0.038 0.000 1.221 123 N HN 0.557 nan 8.380 nan 0.000 0.529 124 K N 4.024 124.407 120.400 -0.028 0.000 3.010 124 K HA 0.228 4.548 4.320 0.000 0.000 0.211 124 K C 0.150 176.738 176.600 -0.021 0.000 1.146 124 K CA -0.397 55.880 56.287 -0.017 0.000 1.070 124 K CB -0.149 32.346 32.500 -0.007 0.000 0.908 124 K HN 0.345 nan 8.250 nan 0.000 0.463 125 V N -1.316 118.576 119.914 -0.036 0.000 0.690 125 V HA -0.549 3.571 4.120 0.000 0.000 0.092 125 V C 1.617 177.681 176.094 -0.050 0.000 0.775 125 V CA 1.508 63.774 62.300 -0.057 0.000 3.098 125 V CB -1.593 30.185 31.823 -0.075 0.000 0.186 125 V HN 0.548 nan 8.190 nan 0.000 0.077 126 C N 0.870 120.140 119.300 -0.049 0.000 2.409 126 C HA 0.166 4.626 4.460 0.000 0.000 0.284 126 C C 2.569 177.589 174.990 0.049 0.000 1.354 126 C CA 1.138 60.160 59.018 0.007 0.000 1.787 126 C CB -1.862 25.920 27.740 0.070 0.000 1.900 126 C HN 1.049 nan 8.230 nan 0.000 0.520 127 A N -0.344 122.492 122.820 0.027 0.000 2.251 127 A HA 0.098 4.419 4.320 0.000 0.000 0.209 127 A C 2.045 179.641 177.584 0.021 0.000 1.187 127 A CA 0.814 52.873 52.037 0.037 0.000 0.823 127 A CB -0.331 18.693 19.000 0.040 0.000 0.846 127 A HN 0.482 nan 8.150 nan 0.000 0.486 128 S N 0.274 115.978 115.700 0.007 0.000 2.365 128 S HA -0.165 4.305 4.470 0.000 0.000 0.225 128 S C 2.096 176.698 174.600 0.004 0.000 1.039 128 S CA 1.587 59.784 58.200 -0.005 0.000 1.033 128 S CB -0.552 62.638 63.200 -0.016 0.000 0.887 128 S HN 0.765 nan 8.310 nan 0.000 0.447 129 G N 0.875 109.685 108.800 0.016 0.000 2.422 129 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 129 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 129 G C 1.373 176.283 174.900 0.017 0.000 1.146 129 G CA 0.958 46.072 45.100 0.024 0.000 0.769 129 G HN 0.465 nan 8.290 nan 0.000 0.547 130 M N -0.387 119.223 119.600 0.016 0.000 2.193 130 M HA 0.161 4.641 4.480 0.000 0.000 0.265 130 M C 2.454 178.730 176.300 -0.039 0.000 1.071 130 M CA 1.474 56.772 55.300 -0.002 0.000 1.140 130 M CB 0.068 32.679 32.600 0.019 0.000 1.369 130 M HN 0.149 nan 8.290 nan 0.000 0.423 131 K N 0.990 121.376 120.400 -0.024 0.000 2.097 131 K HA -0.021 4.299 4.320 0.000 0.000 0.206 131 K C 1.697 178.268 176.600 -0.048 0.000 1.049 131 K CA 1.786 58.047 56.287 -0.043 0.000 0.933 131 K CB -0.621 31.865 32.500 -0.022 0.000 0.717 131 K HN 0.411 nan 8.250 nan 0.000 0.442 132 A N 0.723 123.535 122.820 -0.012 0.000 1.908 132 A HA -0.146 4.174 4.320 0.000 0.000 0.218 132 A C 2.234 179.862 177.584 0.074 0.000 1.181 132 A CA 1.876 53.946 52.037 0.055 0.000 0.627 132 A CB -0.703 18.341 19.000 0.074 0.000 0.818 132 A HN 0.356 nan 8.150 nan 0.000 0.445 133 I N -1.065 119.493 120.570 -0.019 0.000 2.252 133 I HA -0.300 3.871 4.170 0.000 0.000 0.245 133 I C 2.716 178.700 176.117 -0.223 0.000 1.102 133 I CA 1.573 62.825 61.300 -0.081 0.000 1.385 133 I CB -0.363 37.586 38.000 -0.084 0.000 1.064 133 I HN 0.335 nan 8.210 nan 0.000 0.414 134 M N -0.245 119.136 119.600 -0.364 0.000 2.086 134 M HA -0.234 4.246 4.480 0.000 0.000 0.261 134 M C 2.436 178.483 176.300 -0.422 0.000 1.067 134 M CA 2.062 56.875 55.300 -0.812 0.000 1.116 134 M CB -0.340 31.860 32.600 -0.668 0.000 1.348 134 M HN 0.177 nan 8.290 nan 0.000 0.407 135 M N -0.415 119.123 119.600 -0.103 0.000 2.132 135 M HA -0.119 4.362 4.480 0.000 0.000 0.263 135 M C 2.475 178.933 176.300 0.264 0.000 1.065 135 M CA 1.604 56.964 55.300 0.099 0.000 1.122 135 M CB -0.588 32.049 32.600 0.062 0.000 1.365 135 M HN 0.374 nan 8.290 nan 0.000 0.411 136 A N -0.002 122.969 122.820 0.251 0.000 1.883 136 A HA -0.173 4.147 4.320 0.000 0.000 0.217 136 A C 2.291 179.862 177.584 -0.021 0.000 1.186 136 A CA 2.282 54.310 52.037 -0.015 0.000 0.624 136 A CB -0.929 17.986 19.000 -0.141 0.000 0.822 136 A HN 0.458 nan 8.150 nan 0.000 0.444 137 S N -0.287 115.391 115.700 -0.038 0.000 2.370 137 S HA -0.252 4.218 4.470 0.000 0.000 0.226 137 S C 2.084 176.756 174.600 0.120 0.000 1.033 137 S CA 1.709 59.925 58.200 0.027 0.000 1.011 137 S CB -0.380 62.827 63.200 0.011 0.000 0.852 137 S HN 0.715 nan 8.310 nan 0.000 0.457 138 Q N 0.515 120.409 119.800 0.156 0.000 2.084 138 Q HA -0.090 4.250 4.340 0.000 0.000 0.202 138 Q C 2.487 178.539 176.000 0.087 0.000 0.978 138 Q CA 1.474 57.381 55.803 0.172 0.000 0.844 138 Q CB -0.299 28.557 28.738 0.197 0.000 0.898 138 Q HN 0.506 nan 8.270 nan 0.000 0.426 139 S N 0.457 116.217 115.700 0.100 0.000 2.356 139 S HA -0.116 4.354 4.470 0.000 0.000 0.223 139 S C 1.906 176.507 174.600 0.002 0.000 1.032 139 S CA 0.886 59.136 58.200 0.083 0.000 1.005 139 S CB -0.180 63.085 63.200 0.108 0.000 0.867 139 S HN 0.289 nan 8.310 nan 0.000 0.449 140 L N 0.648 121.871 121.223 -0.000 0.000 2.046 140 L HA -0.117 4.224 4.340 0.000 0.000 0.208 140 L C 2.761 179.617 176.870 -0.024 0.000 1.077 140 L CA 1.547 56.380 54.840 -0.013 0.000 0.747 140 L CB -0.549 41.505 42.059 -0.010 0.000 0.896 140 L HN 0.378 nan 8.230 nan 0.000 0.432 141 M N -1.211 118.385 119.600 -0.006 0.000 2.149 141 M HA -0.240 4.240 4.480 0.000 0.000 0.261 141 M C 2.269 178.520 176.300 -0.081 0.000 1.064 141 M CA 1.396 56.687 55.300 -0.015 0.000 1.102 141 M CB -0.643 31.973 32.600 0.027 0.000 1.369 141 M HN 0.352 nan 8.290 nan 0.000 0.408 142 C N 0.324 119.521 119.300 -0.172 0.000 2.491 142 C HA 0.136 4.596 4.460 0.000 0.000 0.277 142 C C 1.798 176.576 174.990 -0.354 0.000 1.455 142 C CA 0.646 59.438 59.018 -0.378 0.000 1.758 142 C CB -1.631 25.614 27.740 -0.825 0.000 1.745 142 C HN 0.870 nan 8.230 nan 0.000 0.558 143 G N -0.138 108.561 108.800 -0.170 0.000 2.160 143 G HA2 -0.293 3.667 3.960 0.000 0.000 0.251 143 G HA3 -0.293 3.667 3.960 0.000 0.000 0.251 143 G C 0.304 175.233 174.900 0.048 0.000 1.008 143 G CA 0.750 45.820 45.100 -0.051 0.000 0.724 143 G HN 0.756 nan 8.290 nan 0.000 0.514 144 H N -0.917 118.160 119.070 0.012 0.000 2.512 144 H HA 0.178 4.734 4.556 0.000 0.000 0.279 144 H C 1.230 176.557 175.328 -0.002 0.000 0.999 144 H CA 0.965 57.020 56.048 0.011 0.000 1.283 144 H CB 0.323 30.099 29.762 0.024 0.000 1.421 144 H HN 0.386 nan 8.280 nan 0.000 0.554 145 Q N 0.034 119.893 119.800 0.098 0.000 2.511 145 Q HA 0.058 4.398 4.340 0.000 0.000 0.289 145 Q C -0.425 175.579 176.000 0.008 0.000 1.021 145 Q CA -0.311 55.511 55.803 0.031 0.000 0.785 145 Q CB 2.028 30.760 28.738 -0.009 0.000 1.472 145 Q HN 0.332 nan 8.270 nan 0.000 0.411 146 D N -1.424 118.973 120.400 -0.005 0.000 2.454 146 D HA 0.136 4.776 4.640 0.000 0.000 0.219 146 D C 0.154 176.442 176.300 -0.020 0.000 1.081 146 D CA 0.282 54.276 54.000 -0.010 0.000 0.867 146 D CB 0.910 41.707 40.800 -0.004 0.000 1.054 146 D HN 0.126 nan 8.370 nan 0.000 0.500 147 V N 1.126 121.023 119.914 -0.029 0.000 2.623 147 V HA 0.484 4.604 4.120 0.000 0.000 0.304 147 V C -0.578 175.481 176.094 -0.059 0.000 1.054 147 V CA -0.550 61.728 62.300 -0.037 0.000 0.882 147 V CB 1.859 33.666 31.823 -0.027 0.000 1.002 147 V HN 0.065 nan 8.190 nan 0.000 0.424 148 M N 3.597 123.152 119.600 -0.076 0.000 2.619 148 M HA 0.697 5.177 4.480 0.000 0.000 0.297 148 M C -1.249 174.997 176.300 -0.089 0.000 1.229 148 M CA -0.961 54.270 55.300 -0.114 0.000 0.860 148 M CB 2.780 35.261 32.600 -0.199 0.000 1.741 148 M HN 0.351 nan 8.290 nan 0.000 0.462 149 V N 1.297 121.157 119.914 -0.089 0.000 2.483 149 V HA 0.898 5.018 4.120 0.000 0.000 0.295 149 V C -0.437 175.624 176.094 -0.055 0.000 1.035 149 V CA -0.548 61.721 62.300 -0.053 0.000 0.896 149 V CB 1.410 33.218 31.823 -0.025 0.000 0.986 149 V HN 0.925 nan 8.190 nan 0.000 0.447 150 A N 2.906 125.712 122.820 -0.023 0.000 2.515 150 A HA 1.031 5.352 4.320 0.000 0.000 0.298 150 A C -0.025 177.575 177.584 0.026 0.000 1.059 150 A CA 0.144 52.189 52.037 0.014 0.000 0.698 150 A CB 2.102 21.106 19.000 0.007 0.000 1.289 150 A HN 1.430 nan 8.150 nan 0.000 0.404 151 G N -0.521 108.306 108.800 0.044 0.000 2.485 151 G HA2 0.738 4.698 3.960 0.000 0.000 0.182 151 G HA3 0.738 4.698 3.960 0.000 0.000 0.182 151 G C -0.263 174.661 174.900 0.039 0.000 1.172 151 G CA 0.443 45.566 45.100 0.038 0.000 0.996 151 G HN 2.063 nan 8.290 nan 0.000 0.496 152 G N -0.627 108.193 108.800 0.035 0.000 2.673 152 G HA2 0.736 4.697 3.960 0.000 0.000 0.292 152 G HA3 0.736 4.697 3.960 0.000 0.000 0.292 152 G C -0.809 174.105 174.900 0.023 0.000 1.450 152 G CA 0.055 45.171 45.100 0.026 0.000 0.837 152 G HN 1.511 nan 8.290 nan 0.000 0.505 153 M N -0.300 119.308 119.600 0.013 0.000 2.465 153 M HA 0.907 5.388 4.480 0.000 0.000 0.284 153 M C -1.807 174.491 176.300 -0.002 0.000 1.212 153 M CA -0.956 54.350 55.300 0.010 0.000 0.910 153 M CB 2.769 35.377 32.600 0.013 0.000 1.725 153 M HN 0.479 nan 8.290 nan 0.000 0.477 154 E N 0.790 120.988 120.200 -0.003 0.000 2.354 154 E HA 0.492 4.842 4.350 0.000 0.000 0.283 154 E C -1.925 174.674 176.600 -0.001 0.000 0.938 154 E CA -0.187 56.205 56.400 -0.013 0.000 0.777 154 E CB 2.520 32.198 29.700 -0.037 0.000 1.222 154 E HN 0.720 nan 8.360 nan 0.000 0.423 155 S N 4.963 120.664 115.700 0.002 0.000 2.406 155 S HA 0.283 4.753 4.470 0.000 0.000 0.224 155 S C 0.615 175.235 174.600 0.032 0.000 1.426 155 S CA -0.378 57.831 58.200 0.015 0.000 1.179 155 S CB 0.069 63.272 63.200 0.004 0.000 1.042 155 S HN 0.698 nan 8.310 nan 0.000 0.479 156 M N 1.844 121.485 119.600 0.068 0.000 2.296 156 M HA -0.037 4.444 4.480 0.000 0.000 0.265 156 M C 2.214 178.670 176.300 0.259 0.000 1.064 156 M CA 0.937 56.310 55.300 0.122 0.000 1.109 156 M CB -0.397 32.256 32.600 0.089 0.000 1.396 156 M HN 0.545 nan 8.290 nan 0.000 0.430 157 S N 0.971 116.781 115.700 0.183 0.000 2.402 157 S HA -0.109 4.361 4.470 0.000 0.000 0.233 157 S C 1.426 175.989 174.600 -0.062 0.000 1.030 157 S CA 1.172 59.332 58.200 -0.067 0.000 1.003 157 S CB -0.352 62.762 63.200 -0.144 0.000 0.813 157 S HN 0.510 nan 8.310 nan 0.000 0.477 158 N N 0.824 119.516 118.700 -0.013 0.000 2.230 158 N HA 0.143 4.884 4.740 0.000 0.000 0.202 158 N C -0.424 175.073 175.510 -0.022 0.000 1.119 158 N CA 0.074 53.109 53.050 -0.025 0.000 0.851 158 N CB 0.515 38.989 38.487 -0.022 0.000 0.990 158 N HN 0.158 nan 8.380 nan 0.000 0.497 159 V N 4.394 124.300 119.914 -0.014 0.000 2.585 159 V HA 0.092 4.212 4.120 0.000 0.000 0.296 159 V C -1.478 174.547 176.094 -0.115 0.000 1.035 159 V CA -0.673 61.597 62.300 -0.049 0.000 1.084 159 V CB 0.827 32.622 31.823 -0.046 0.000 0.953 159 V HN 0.139 nan 8.190 nan 0.000 0.483 160 P HA 0.371 nan 4.420 nan 0.000 0.284 160 P C -1.252 175.918 177.300 -0.217 0.000 1.292 160 P CA -0.585 62.448 63.100 -0.112 0.000 0.800 160 P CB 0.840 32.536 31.700 -0.007 0.000 1.188 161 Y N -1.220 119.094 120.300 0.024 0.000 2.403 161 Y HA 0.438 4.988 4.550 0.000 0.000 0.323 161 Y C 0.758 176.665 175.900 0.011 0.000 1.226 161 Y CA -0.469 57.643 58.100 0.020 0.000 1.235 161 Y CB 1.244 39.716 38.460 0.021 0.000 1.248 161 Y HN 0.113 nan 8.280 nan 0.000 0.489 162 V N 0.344 120.358 119.914 0.167 0.000 2.769 162 V HA 0.651 4.771 4.120 0.000 0.000 0.312 162 V C -0.723 175.417 176.094 0.076 0.000 1.061 162 V CA -1.180 61.174 62.300 0.090 0.000 0.931 162 V CB 1.953 33.804 31.823 0.048 0.000 1.010 162 V HN 0.860 nan 8.190 nan 0.000 0.433 163 M N 3.301 122.931 119.600 0.050 0.000 2.321 163 M HA 0.584 5.064 4.480 0.000 0.000 0.315 163 M C -0.733 175.581 176.300 0.024 0.000 1.052 163 M CA -0.490 54.830 55.300 0.033 0.000 0.936 163 M CB 1.702 34.317 32.600 0.025 0.000 1.639 163 M HN 0.873 nan 8.290 nan 0.000 0.433 164 N N 3.422 122.133 118.700 0.019 0.000 2.441 164 N HA 0.102 4.842 4.740 0.000 0.000 0.251 164 N C -0.636 174.882 175.510 0.013 0.000 1.242 164 N CA 0.099 53.157 53.050 0.015 0.000 0.898 164 N CB 0.571 39.065 38.487 0.013 0.000 1.100 164 N HN 0.616 nan 8.380 nan 0.000 0.443 165 R N 0.674 121.181 120.500 0.011 0.000 2.438 165 R HA 0.458 4.798 4.340 0.000 0.000 0.287 165 R C 0.461 176.767 176.300 0.010 0.000 1.077 165 R CA 0.230 56.337 56.100 0.010 0.000 1.034 165 R CB -0.047 30.259 30.300 0.008 0.000 0.993 165 R HN 0.754 nan 8.270 nan 0.000 0.459 166 G N 1.388 110.194 108.800 0.011 0.000 2.278 166 G HA2 -0.113 3.848 3.960 0.000 0.000 0.265 166 G HA3 -0.113 3.848 3.960 0.000 0.000 0.265 166 G C -1.379 173.529 174.900 0.013 0.000 1.329 166 G CA -0.761 44.346 45.100 0.011 0.000 1.017 166 G HN 0.563 nan 8.290 nan 0.000 0.472 167 S N 0.737 116.447 115.700 0.016 0.000 2.548 167 S HA 0.529 4.999 4.470 0.000 0.000 0.277 167 S C 0.803 175.416 174.600 0.022 0.000 1.315 167 S CA 0.441 58.653 58.200 0.020 0.000 1.050 167 S CB 0.960 64.174 63.200 0.022 0.000 0.918 167 S HN 1.380 nan 8.310 nan 0.000 0.497 168 T N 2.124 116.692 114.554 0.023 0.000 2.769 168 T HA 0.337 4.687 4.350 0.000 0.000 0.293 168 T C -2.520 172.201 174.700 0.036 0.000 0.931 168 T CA -1.520 60.593 62.100 0.021 0.000 1.139 168 T CB -0.301 68.576 68.868 0.014 0.000 0.881 168 T HN 0.221 nan 8.240 nan 0.000 0.532 169 P HA 0.108 nan 4.420 nan 0.000 0.268 169 P C -0.493 176.851 177.300 0.072 0.000 1.205 169 P CA -0.602 62.533 63.100 0.059 0.000 0.771 169 P CB 0.162 31.886 31.700 0.040 0.000 0.858 170 Y N 2.094 122.395 120.300 0.001 0.000 2.717 170 Y HA 0.245 4.795 4.550 0.000 0.000 0.330 170 Y C 1.623 177.523 175.900 0.001 0.000 1.217 170 Y CA 1.968 60.068 58.100 0.001 0.000 1.506 170 Y CB -0.145 38.316 38.460 0.001 0.000 1.268 170 Y HN 0.809 nan 8.280 nan 0.000 0.561 171 G N 2.261 110.633 108.800 -0.714 0.000 2.176 171 G HA2 0.145 4.105 3.960 0.000 0.000 0.232 171 G HA3 0.145 4.105 3.960 0.000 0.000 0.232 171 G C 0.273 175.030 174.900 -0.239 0.000 0.986 171 G CA -0.149 44.639 45.100 -0.521 0.000 0.643 171 G HN 2.068 nan 8.290 nan 0.000 0.522 172 G N -2.288 106.410 108.800 -0.170 0.000 2.317 172 G HA2 0.488 4.448 3.960 0.000 0.000 0.445 172 G HA3 0.488 4.448 3.960 0.000 0.000 0.445 172 G C -1.069 173.798 174.900 -0.055 0.000 1.486 172 G CA 0.109 45.149 45.100 -0.101 0.000 0.991 172 G HN 1.359 nan 8.290 nan 0.000 0.660 173 V N 0.911 120.800 119.914 -0.043 0.000 2.555 173 V HA 0.731 4.851 4.120 0.000 0.000 0.302 173 V C 0.174 176.256 176.094 -0.020 0.000 1.038 173 V CA -0.854 61.432 62.300 -0.023 0.000 0.887 173 V CB 1.832 33.644 31.823 -0.019 0.000 0.991 173 V HN 0.972 nan 8.190 nan 0.000 0.434 174 K N 4.822 125.217 120.400 -0.008 0.000 2.211 174 K HA 0.481 4.801 4.320 0.000 0.000 0.275 174 K C -1.188 175.418 176.600 0.010 0.000 1.024 174 K CA -0.271 56.016 56.287 -0.001 0.000 0.887 174 K CB 0.846 33.350 32.500 0.008 0.000 1.084 174 K HN 0.498 nan 8.250 nan 0.000 0.463 175 L N 4.706 125.932 121.223 0.005 0.000 2.264 175 L HA 0.344 4.684 4.340 0.000 0.000 0.287 175 L C -0.036 176.893 176.870 0.098 0.000 1.039 175 L CA -0.289 54.570 54.840 0.032 0.000 0.829 175 L CB 1.166 43.205 42.059 -0.035 0.000 1.211 175 L HN 0.811 nan 8.230 nan 0.000 0.427 176 E N 1.846 122.123 120.200 0.129 0.000 2.319 176 E HA 0.107 4.457 4.350 0.000 0.000 0.268 176 E C -0.675 176.064 176.600 0.232 0.000 1.050 176 E CA -0.572 55.916 56.400 0.147 0.000 0.878 176 E CB 1.729 31.475 29.700 0.076 0.000 1.066 176 E HN 0.347 nan 8.360 nan 0.000 0.406 177 D N 2.694 123.208 120.400 0.190 0.000 2.317 177 D HA 0.079 4.719 4.640 0.000 0.000 0.234 177 D C 0.932 177.204 176.300 -0.046 0.000 1.112 177 D CA -0.064 53.959 54.000 0.039 0.000 0.840 177 D CB 0.958 41.801 40.800 0.071 0.000 1.078 177 D HN 0.430 nan 8.370 nan 0.000 0.486 178 L N 3.981 125.143 121.223 -0.101 0.000 2.187 178 L HA -0.173 4.167 4.340 0.000 0.000 0.213 178 L C 2.249 179.066 176.870 -0.087 0.000 1.100 178 L CA 0.688 55.481 54.840 -0.077 0.000 0.765 178 L CB -0.172 41.843 42.059 -0.073 0.000 0.904 178 L HN 0.563 nan 8.230 nan 0.000 0.437 179 I N -0.904 119.601 120.570 -0.108 0.000 2.127 179 I HA -0.294 3.876 4.170 0.000 0.000 0.241 179 I C 2.437 178.498 176.117 -0.094 0.000 1.075 179 I CA 1.313 62.551 61.300 -0.104 0.000 1.334 179 I CB -0.368 37.561 38.000 -0.119 0.000 1.040 179 I HN 0.024 nan 8.210 nan 0.000 0.405 180 V N 0.776 120.654 119.914 -0.061 0.000 2.307 180 V HA -0.282 3.838 4.120 0.000 0.000 0.245 180 V C 2.501 178.559 176.094 -0.061 0.000 1.045 180 V CA 1.956 64.231 62.300 -0.040 0.000 1.024 180 V CB -0.695 31.147 31.823 0.032 0.000 0.651 180 V HN 0.392 nan 8.190 nan 0.000 0.449 181 K N -0.338 120.037 120.400 -0.043 0.000 2.025 181 K HA -0.179 4.141 4.320 0.000 0.000 0.207 181 K C 1.723 178.282 176.600 -0.070 0.000 1.049 181 K CA 1.871 58.131 56.287 -0.045 0.000 0.933 181 K CB -0.078 32.408 32.500 -0.023 0.000 0.714 181 K HN 0.430 nan 8.250 nan 0.000 0.438 182 D N -1.272 119.084 120.400 -0.074 0.000 2.324 182 D HA 0.025 4.665 4.640 0.000 0.000 0.212 182 D C 1.647 177.886 176.300 -0.101 0.000 0.984 182 D CA 0.842 54.794 54.000 -0.080 0.000 0.885 182 D CB 0.184 40.944 40.800 -0.066 0.000 0.996 182 D HN 0.393 nan 8.370 nan 0.000 0.505 183 G N 0.113 108.844 108.800 -0.115 0.000 2.441 183 G HA2 0.012 3.972 3.960 0.000 0.000 0.212 183 G HA3 0.012 3.972 3.960 0.000 0.000 0.212 183 G C 1.357 176.149 174.900 -0.180 0.000 1.164 183 G CA 0.105 45.121 45.100 -0.140 0.000 0.811 183 G HN 0.213 nan 8.290 nan 0.000 0.535 184 L N 0.552 121.646 121.223 -0.214 0.000 2.966 184 L HA 0.270 4.611 4.340 0.000 0.000 0.262 184 L C -0.043 176.590 176.870 -0.395 0.000 1.165 184 L CA 0.049 54.674 54.840 -0.358 0.000 0.978 184 L CB 1.088 42.853 42.059 -0.491 0.000 1.337 184 L HN -0.039 nan 8.230 nan 0.000 0.563 185 T N -0.174 114.246 114.554 -0.224 0.000 2.758 185 T HA 0.168 4.519 4.350 0.000 0.000 0.285 185 T C -0.558 174.074 174.700 -0.113 0.000 0.981 185 T CA -0.380 61.633 62.100 -0.144 0.000 0.965 185 T CB 1.962 70.778 68.868 -0.088 0.000 0.927 185 T HN -0.028 nan 8.240 nan 0.000 0.448 186 D N 2.487 122.850 120.400 -0.061 0.000 2.417 186 D HA 0.123 4.763 4.640 0.000 0.000 0.250 186 D C 1.272 177.493 176.300 -0.132 0.000 1.166 186 D CA -0.166 53.813 54.000 -0.034 0.000 0.881 186 D CB 0.883 41.737 40.800 0.089 0.000 1.164 186 D HN 0.152 nan 8.370 nan 0.000 0.467 187 V N 4.034 123.740 119.914 -0.346 0.000 2.295 187 V HA -0.290 3.830 4.120 0.000 0.000 0.246 187 V C 1.364 177.143 176.094 -0.524 0.000 1.049 187 V CA 1.675 63.626 62.300 -0.582 0.000 1.024 187 V CB -0.887 30.354 31.823 -0.969 0.000 0.648 187 V HN 0.690 nan 8.190 nan 0.000 0.447 188 Y N -0.075 120.235 120.300 0.015 0.000 2.365 188 Y HA 0.054 4.604 4.550 0.000 0.000 0.293 188 Y C 2.351 178.262 175.900 0.019 0.000 1.119 188 Y CA 0.847 58.957 58.100 0.016 0.000 1.203 188 Y CB -0.438 38.033 38.460 0.018 0.000 1.026 188 Y HN 0.255 nan 8.280 nan 0.000 0.549 189 N N 0.300 119.084 118.700 0.140 0.000 2.356 189 N HA -0.013 4.728 4.740 0.000 0.000 0.178 189 N C -0.159 175.383 175.510 0.053 0.000 1.075 189 N CA 0.374 53.483 53.050 0.097 0.000 0.889 189 N CB 0.181 38.731 38.487 0.106 0.000 0.999 189 N HN 0.201 nan 8.380 nan 0.000 0.464 190 K N 1.067 121.480 120.400 0.021 0.000 3.244 190 K HA -0.149 4.171 4.320 0.000 0.000 0.270 190 K C -0.510 176.114 176.600 0.040 0.000 1.016 190 K CA 0.493 56.786 56.287 0.011 0.000 0.754 190 K CB -1.846 30.661 32.500 0.012 0.000 1.326 190 K HN 0.459 nan 8.250 nan 0.000 0.465 191 I N -4.349 116.253 120.570 0.053 0.000 3.006 191 I HA 0.419 4.589 4.170 0.000 0.000 0.306 191 I C 0.371 176.551 176.117 0.105 0.000 1.250 191 I CA -1.327 60.028 61.300 0.092 0.000 0.996 191 I CB 1.741 39.792 38.000 0.086 0.000 1.261 191 I HN -0.001 nan 8.210 nan 0.000 0.442 192 H N 4.184 123.283 119.070 0.049 0.000 2.771 192 H HA 0.209 4.766 4.556 0.000 0.000 0.364 192 H C 0.873 176.171 175.328 -0.050 0.000 1.133 192 H CA 0.291 56.351 56.048 0.019 0.000 1.423 192 H CB 1.420 31.229 29.762 0.078 0.000 1.425 192 H HN 0.709 nan 8.280 nan 0.000 0.606 193 M N 3.013 122.619 119.600 0.010 0.000 2.108 193 M HA -0.175 4.305 4.480 0.000 0.000 0.257 193 M C 2.286 178.569 176.300 -0.028 0.000 1.071 193 M CA 1.799 57.215 55.300 0.194 0.000 1.093 193 M CB -1.355 31.400 32.600 0.258 0.000 1.345 193 M HN 0.767 nan 8.290 nan 0.000 0.403 194 G N -0.250 108.361 108.800 -0.315 0.000 2.442 194 G HA2 -0.180 3.780 3.960 0.000 0.000 0.219 194 G HA3 -0.180 3.780 3.960 0.000 0.000 0.219 194 G C 1.657 176.137 174.900 -0.699 0.000 1.141 194 G CA 1.238 45.544 45.100 -1.323 0.000 0.763 194 G HN 0.509 nan 8.290 nan 0.000 0.554 195 S N -0.257 115.259 115.700 -0.306 0.000 2.406 195 S HA -0.124 4.346 4.470 0.000 0.000 0.228 195 S C 2.415 176.946 174.600 -0.116 0.000 1.020 195 S CA 1.015 59.162 58.200 -0.089 0.000 0.965 195 S CB -0.381 62.844 63.200 0.042 0.000 0.798 195 S HN 0.542 nan 8.310 nan 0.000 0.488 196 C N 2.147 121.385 119.300 -0.103 0.000 2.429 196 C HA -0.004 4.456 4.460 0.000 0.000 0.277 196 C C 3.077 177.864 174.990 -0.338 0.000 1.262 196 C CA 0.470 59.405 59.018 -0.138 0.000 1.733 196 C CB -1.588 26.181 27.740 0.048 0.000 2.010 196 C HN 0.675 nan 8.230 nan 0.000 0.483 197 A N 0.662 123.198 122.820 -0.475 0.000 1.933 197 A HA -0.175 4.145 4.320 0.000 0.000 0.218 197 A C 2.127 179.519 177.584 -0.320 0.000 1.175 197 A CA 1.586 53.303 52.037 -0.533 0.000 0.628 197 A CB -0.454 18.026 19.000 -0.867 0.000 0.814 197 A HN 0.621 nan 8.150 nan 0.000 0.444 198 E N 0.010 120.062 120.200 -0.246 0.000 2.110 198 E HA -0.203 4.147 4.350 0.000 0.000 0.193 198 E C 1.868 178.401 176.600 -0.111 0.000 0.988 198 E CA 1.024 57.347 56.400 -0.129 0.000 0.804 198 E CB -0.519 29.141 29.700 -0.066 0.000 0.745 198 E HN 0.766 nan 8.360 nan 0.000 0.458 199 N N 0.401 119.025 118.700 -0.126 0.000 2.069 199 N HA -0.133 4.607 4.740 0.000 0.000 0.191 199 N C 1.627 177.068 175.510 -0.115 0.000 1.031 199 N CA 1.713 54.702 53.050 -0.103 0.000 0.852 199 N CB 0.115 38.543 38.487 -0.099 0.000 1.018 199 N HN 0.038 nan 8.380 nan 0.000 0.423 200 T N 0.721 115.175 114.554 -0.167 0.000 2.821 200 T HA -0.020 4.330 4.350 0.000 0.000 0.267 200 T C 1.935 176.565 174.700 -0.117 0.000 1.046 200 T CA 1.135 63.142 62.100 -0.155 0.000 1.139 200 T CB -0.330 68.408 68.868 -0.216 0.000 0.871 200 T HN 0.416 nan 8.240 nan 0.000 0.454 201 A N 1.756 124.507 122.820 -0.116 0.000 1.908 201 A HA -0.157 4.163 4.320 0.000 0.000 0.218 201 A C 2.253 179.802 177.584 -0.059 0.000 1.181 201 A CA 1.643 53.632 52.037 -0.080 0.000 0.627 201 A CB -0.423 18.536 19.000 -0.069 0.000 0.818 201 A HN 0.457 nan 8.150 nan 0.000 0.445 202 K N -0.202 120.163 120.400 -0.058 0.000 2.002 202 K HA -0.134 4.186 4.320 0.000 0.000 0.209 202 K C 2.097 178.672 176.600 -0.041 0.000 1.048 202 K CA 1.736 57.998 56.287 -0.042 0.000 0.930 202 K CB -0.202 32.275 32.500 -0.038 0.000 0.714 202 K HN 0.409 nan 8.250 nan 0.000 0.438 203 K N 0.569 120.939 120.400 -0.049 0.000 2.148 203 K HA -0.046 4.274 4.320 0.000 0.000 0.204 203 K C 1.810 178.385 176.600 -0.042 0.000 1.050 203 K CA 0.901 57.163 56.287 -0.042 0.000 0.942 203 K CB 0.060 32.533 32.500 -0.045 0.000 0.724 203 K HN 0.136 nan 8.250 nan 0.000 0.446 204 L N 0.439 121.631 121.223 -0.052 0.000 2.607 204 L HA 0.097 4.437 4.340 0.000 0.000 0.228 204 L C -0.646 176.197 176.870 -0.045 0.000 1.123 204 L CA -0.090 54.719 54.840 -0.051 0.000 0.890 204 L CB -0.481 41.538 42.059 -0.066 0.000 1.103 204 L HN 0.276 nan 8.230 nan 0.000 0.468 205 N N 0.960 119.637 118.700 -0.039 0.000 2.708 205 N HA -0.183 4.557 4.740 0.000 0.000 0.255 205 N C -0.628 174.864 175.510 -0.031 0.000 1.046 205 N CA 0.199 53.231 53.050 -0.031 0.000 0.715 205 N CB -1.091 37.380 38.487 -0.025 0.000 0.895 205 N HN 0.270 nan 8.380 nan 0.000 0.545 206 I N 0.538 121.086 120.570 -0.036 0.000 2.359 206 I HA 0.488 4.658 4.170 0.000 0.000 0.284 206 I C 0.804 176.909 176.117 -0.019 0.000 1.018 206 I CA -0.583 60.697 61.300 -0.032 0.000 1.173 206 I CB 1.133 39.104 38.000 -0.048 0.000 1.326 206 I HN 0.265 nan 8.210 nan 0.000 0.462 207 A N 5.274 128.089 122.820 -0.008 0.000 2.272 207 A HA 0.369 4.689 4.320 0.000 0.000 0.275 207 A C 1.414 179.006 177.584 0.013 0.000 1.096 207 A CA -0.367 51.670 52.037 0.001 0.000 0.822 207 A CB 0.507 19.509 19.000 0.002 0.000 1.088 207 A HN 0.856 nan 8.150 nan 0.000 0.495 208 R N 0.822 121.333 120.500 0.018 0.000 2.091 208 R HA -0.203 4.137 4.340 0.000 0.000 0.238 208 R C 1.622 177.943 176.300 0.036 0.000 1.136 208 R CA 2.749 58.868 56.100 0.032 0.000 0.959 208 R CB -0.533 29.784 30.300 0.029 0.000 0.856 208 R HN 0.888 nan 8.270 nan 0.000 0.437 209 N N 0.536 119.251 118.700 0.025 0.000 2.188 209 N HA -0.186 4.554 4.740 0.000 0.000 0.184 209 N C 1.218 176.746 175.510 0.030 0.000 1.018 209 N CA 1.951 55.014 53.050 0.023 0.000 0.858 209 N CB -0.473 38.023 38.487 0.014 0.000 0.989 209 N HN 0.545 nan 8.380 nan 0.000 0.426 210 E N 0.486 120.704 120.200 0.031 0.000 2.077 210 E HA -0.154 4.196 4.350 0.000 0.000 0.193 210 E C 2.068 178.715 176.600 0.078 0.000 0.989 210 E CA 1.181 57.606 56.400 0.042 0.000 0.800 210 E CB -0.143 29.572 29.700 0.024 0.000 0.746 210 E HN 0.561 nan 8.360 nan 0.000 0.452 211 Q N 0.512 120.358 119.800 0.075 0.000 2.119 211 Q HA -0.161 4.180 4.340 0.000 0.000 0.201 211 Q C 1.680 177.770 176.000 0.149 0.000 0.972 211 Q CA 1.137 57.010 55.803 0.116 0.000 0.847 211 Q CB 0.052 28.847 28.738 0.095 0.000 0.903 211 Q HN 0.213 nan 8.270 nan 0.000 0.433 212 D N 0.587 121.046 120.400 0.098 0.000 2.117 212 D HA -0.119 4.521 4.640 0.000 0.000 0.197 212 D C 1.795 178.115 176.300 0.033 0.000 0.987 212 D CA 1.338 55.381 54.000 0.072 0.000 0.829 212 D CB -0.218 40.606 40.800 0.040 0.000 0.961 212 D HN 0.249 nan 8.370 nan 0.000 0.460 213 A N 0.097 122.933 122.820 0.027 0.000 1.883 213 A HA -0.238 4.083 4.320 0.000 0.000 0.217 213 A C 2.223 179.800 177.584 -0.011 0.000 1.186 213 A CA 1.422 53.451 52.037 -0.013 0.000 0.624 213 A CB -1.183 17.820 19.000 0.005 0.000 0.822 213 A HN 0.346 nan 8.150 nan 0.000 0.444 214 Y N 0.615 120.910 120.300 -0.008 0.000 2.128 214 Y HA -0.175 4.375 4.550 0.000 0.000 0.284 214 Y C 2.684 178.597 175.900 0.021 0.000 1.154 214 Y CA 1.596 59.698 58.100 0.004 0.000 1.149 214 Y CB -0.485 37.983 38.460 0.013 0.000 0.976 214 Y HN 0.323 nan 8.280 nan 0.000 0.505 215 A N 0.314 123.223 122.820 0.148 0.000 1.877 215 A HA -0.188 4.132 4.320 0.000 0.000 0.216 215 A C 2.297 179.955 177.584 0.123 0.000 1.186 215 A CA 1.978 54.119 52.037 0.174 0.000 0.620 215 A CB -1.180 17.987 19.000 0.279 0.000 0.822 215 A HN 0.578 nan 8.150 nan 0.000 0.443 216 I N 0.124 120.653 120.570 -0.069 0.000 2.208 216 I HA -0.321 3.849 4.170 0.000 0.000 0.245 216 I C 2.443 178.422 176.117 -0.230 0.000 1.097 216 I CA 1.861 62.934 61.300 -0.378 0.000 1.363 216 I CB -0.448 37.154 38.000 -0.662 0.000 1.051 216 I HN 0.583 nan 8.210 nan 0.000 0.413 217 N N 0.157 118.719 118.700 -0.230 0.000 2.120 217 N HA -0.235 4.505 4.740 0.000 0.000 0.188 217 N C 1.921 177.306 175.510 -0.209 0.000 1.024 217 N CA 1.886 54.798 53.050 -0.229 0.000 0.852 217 N CB -0.132 38.155 38.487 -0.335 0.000 1.003 217 N HN 0.206 nan 8.380 nan 0.000 0.424 218 S N -1.225 114.294 115.700 -0.302 0.000 2.348 218 S HA -0.152 4.318 4.470 0.000 0.000 0.221 218 S C 1.727 176.289 174.600 -0.064 0.000 1.033 218 S CA 1.089 59.153 58.200 -0.226 0.000 1.010 218 S CB -0.728 62.328 63.200 -0.240 0.000 0.891 218 S HN 0.493 nan 8.310 nan 0.000 0.442 219 Y N 1.988 122.336 120.300 0.081 0.000 2.114 219 Y HA -0.149 4.402 4.550 0.000 0.000 0.282 219 Y C 3.037 179.090 175.900 0.255 0.000 1.165 219 Y CA 1.972 60.219 58.100 0.245 0.000 1.148 219 Y CB -1.219 37.508 38.460 0.444 0.000 0.972 219 Y HN 0.287 nan 8.280 nan 0.000 0.504 220 T N -0.232 114.543 114.554 0.369 0.000 2.720 220 T HA -0.194 4.156 4.350 0.000 0.000 0.268 220 T C 1.942 176.728 174.700 0.142 0.000 1.037 220 T CA 1.676 63.937 62.100 0.268 0.000 1.144 220 T CB -0.213 68.761 68.868 0.176 0.000 0.864 220 T HN 0.304 nan 8.240 nan 0.000 0.444 221 R N 0.654 121.195 120.500 0.070 0.000 2.090 221 R HA 0.061 4.401 4.340 0.000 0.000 0.228 221 R C 2.982 179.297 176.300 0.026 0.000 1.110 221 R CA 1.132 57.248 56.100 0.027 0.000 0.973 221 R CB -0.298 29.995 30.300 -0.012 0.000 0.869 221 R HN 0.215 nan 8.270 nan 0.000 0.440 222 S N 1.012 116.726 115.700 0.025 0.000 2.359 222 S HA -0.194 4.276 4.470 0.000 0.000 0.224 222 S C 1.810 176.333 174.600 -0.127 0.000 1.035 222 S CA 1.383 59.573 58.200 -0.016 0.000 1.018 222 S CB -0.112 63.068 63.200 -0.034 0.000 0.876 222 S HN 0.294 nan 8.310 nan 0.000 0.448 223 K N 1.129 121.476 120.400 -0.089 0.000 2.057 223 K HA -0.058 4.262 4.320 0.000 0.000 0.207 223 K C 2.249 178.893 176.600 0.073 0.000 1.049 223 K CA 1.163 57.431 56.287 -0.031 0.000 0.931 223 K CB -0.355 32.305 32.500 0.268 0.000 0.714 223 K HN 0.291 nan 8.250 nan 0.000 0.440 224 A N 1.099 123.961 122.820 0.070 0.000 1.908 224 A HA -0.137 4.183 4.320 0.000 0.000 0.218 224 A C 2.326 179.914 177.584 0.008 0.000 1.181 224 A CA 2.009 54.077 52.037 0.051 0.000 0.627 224 A CB -0.825 18.197 19.000 0.037 0.000 0.818 224 A HN 0.496 nan 8.150 nan 0.000 0.445 225 A N -1.680 121.118 122.820 -0.036 0.000 1.898 225 A HA -0.119 4.201 4.320 0.000 0.000 0.216 225 A C 1.985 179.438 177.584 -0.218 0.000 1.181 225 A CA 1.282 53.197 52.037 -0.203 0.000 0.620 225 A CB -0.882 17.943 19.000 -0.292 0.000 0.819 225 A HN 0.731 nan 8.150 nan 0.000 0.442 226 W N 0.237 121.578 121.300 0.069 0.000 2.335 226 W HA -0.145 4.515 4.660 0.000 0.000 0.311 226 W C 2.358 178.921 176.519 0.073 0.000 1.213 226 W CA 1.583 59.014 57.345 0.144 0.000 1.274 226 W CB -0.131 29.340 29.460 0.019 0.000 1.148 226 W HN 0.429 nan 8.180 nan 0.000 0.498 227 E N -0.527 119.827 120.200 0.256 0.000 2.204 227 E HA -0.144 4.206 4.350 0.000 0.000 0.194 227 E C 2.105 178.756 176.600 0.085 0.000 0.989 227 E CA 1.033 57.537 56.400 0.173 0.000 0.824 227 E CB -0.349 29.436 29.700 0.142 0.000 0.756 227 E HN 0.224 nan 8.360 nan 0.000 0.477 228 A N 0.371 123.201 122.820 0.016 0.000 2.235 228 A HA 0.195 4.515 4.320 0.000 0.000 0.208 228 A C 1.696 179.235 177.584 -0.074 0.000 1.172 228 A CA 0.773 52.786 52.037 -0.040 0.000 0.786 228 A CB -0.386 18.564 19.000 -0.084 0.000 0.804 228 A HN 0.314 nan 8.150 nan 0.000 0.479 229 G N -0.245 108.517 108.800 -0.063 0.000 2.176 229 G HA2 -0.283 3.677 3.960 0.000 0.000 0.252 229 G HA3 -0.283 3.677 3.960 0.000 0.000 0.252 229 G C 0.685 175.434 174.900 -0.252 0.000 1.024 229 G CA 0.642 45.692 45.100 -0.083 0.000 0.755 229 G HN 0.541 nan 8.290 nan 0.000 0.507 230 K N -0.973 119.126 120.400 -0.501 0.000 2.555 230 K HA 0.174 4.494 4.320 0.000 0.000 0.193 230 K C 0.912 176.992 176.600 -0.866 0.000 1.032 230 K CA 0.713 56.588 56.287 -0.687 0.000 1.004 230 K CB -0.038 31.984 32.500 -0.798 0.000 0.804 230 K HN 0.499 nan 8.250 nan 0.000 0.496 231 F N -1.030 118.647 119.950 -0.454 0.000 2.661 231 F HA 0.235 4.762 4.527 0.000 0.000 0.306 231 F C 1.914 177.530 175.800 -0.307 0.000 1.094 231 F CA -0.589 57.117 58.000 -0.490 0.000 1.254 231 F CB -0.001 38.417 39.000 -0.969 0.000 1.040 231 F HN -0.052 nan 8.300 nan 0.000 0.562 232 G N 0.756 109.492 108.800 -0.107 0.000 2.469 232 G HA2 -0.318 3.643 3.960 0.000 0.000 0.220 232 G HA3 -0.318 3.643 3.960 0.000 0.000 0.220 232 G C 1.418 176.285 174.900 -0.054 0.000 1.136 232 G CA 1.400 46.481 45.100 -0.033 0.000 0.759 232 G HN 0.397 nan 8.290 nan 0.000 0.562 233 N N -0.731 117.885 118.700 -0.140 0.000 2.409 233 N HA 0.086 4.826 4.740 0.000 0.000 0.174 233 N C 1.930 177.229 175.510 -0.351 0.000 1.037 233 N CA 0.525 53.463 53.050 -0.187 0.000 0.898 233 N CB 0.107 38.501 38.487 -0.156 0.000 1.010 233 N HN 0.473 nan 8.380 nan 0.000 0.445 234 E N 0.589 120.534 120.200 -0.425 0.000 2.086 234 E HA 0.016 4.366 4.350 0.000 0.000 0.190 234 E C -0.254 176.309 176.600 -0.063 0.000 0.975 234 E CA 0.548 56.718 56.400 -0.384 0.000 0.813 234 E CB 0.493 30.081 29.700 -0.185 0.000 0.768 234 E HN -0.065 nan 8.360 nan 0.000 0.457 235 V N 3.027 122.948 119.914 0.012 0.000 2.427 235 V HA 0.269 4.389 4.120 0.000 0.000 0.286 235 V C 0.234 176.384 176.094 0.093 0.000 1.034 235 V CA -0.564 61.792 62.300 0.094 0.000 0.893 235 V CB 1.266 33.216 31.823 0.211 0.000 0.982 235 V HN 0.225 nan 8.190 nan 0.000 0.452 236 I N 3.857 124.477 120.570 0.084 0.000 2.493 236 I HA 0.710 4.880 4.170 0.000 0.000 0.298 236 I C -2.475 173.689 176.117 0.078 0.000 0.998 236 I CA -2.545 58.799 61.300 0.074 0.000 1.137 236 I CB 2.089 40.120 38.000 0.053 0.000 1.310 236 I HN 0.372 nan 8.210 nan 0.000 0.445 237 P HA 0.173 nan 4.420 nan 0.000 0.274 237 P C -0.732 176.591 177.300 0.038 0.000 1.231 237 P CA -0.206 62.928 63.100 0.057 0.000 0.790 237 P CB 1.623 33.355 31.700 0.052 0.000 0.951 238 V N 2.586 122.515 119.914 0.026 0.000 2.495 238 V HA 0.288 4.408 4.120 0.000 0.000 0.298 238 V C 0.350 176.449 176.094 0.008 0.000 1.031 238 V CA -0.251 62.059 62.300 0.016 0.000 0.871 238 V CB 1.785 33.616 31.823 0.012 0.000 0.988 238 V HN 0.528 nan 8.190 nan 0.000 0.432 239 T N 4.592 119.150 114.554 0.007 0.000 2.743 239 T HA 0.436 4.786 4.350 0.000 0.000 0.292 239 T C -0.212 174.487 174.700 -0.002 0.000 0.972 239 T CA -0.242 61.860 62.100 0.002 0.000 0.967 239 T CB 1.144 70.015 68.868 0.005 0.000 0.926 239 T HN 0.359 nan 8.240 nan 0.000 0.459 240 V N 5.163 125.073 119.914 -0.007 0.000 2.348 240 V HA 0.420 4.540 4.120 0.000 0.000 0.270 240 V C 0.692 176.780 176.094 -0.010 0.000 1.037 240 V CA -0.863 61.431 62.300 -0.010 0.000 0.872 240 V CB 0.774 32.588 31.823 -0.015 0.000 1.002 240 V HN 1.039 nan 8.190 nan 0.000 0.464 241 T N 2.385 116.934 114.554 -0.008 0.000 2.770 241 T HA 0.740 5.090 4.350 0.000 0.000 0.283 241 T C -0.663 174.032 174.700 -0.009 0.000 0.988 241 T CA -0.665 61.431 62.100 -0.007 0.000 0.957 241 T CB 1.389 70.255 68.868 -0.004 0.000 0.930 241 T HN 0.254 nan 8.240 nan 0.000 0.443 242 V N 3.044 122.952 119.914 -0.010 0.000 2.448 242 V HA 0.480 4.600 4.120 0.000 0.000 0.295 242 V C 0.300 176.389 176.094 -0.009 0.000 1.025 242 V CA -1.288 61.006 62.300 -0.011 0.000 0.859 242 V CB 1.656 33.471 31.823 -0.013 0.000 0.988 242 V HN 0.950 nan 8.190 nan 0.000 0.431 243 K N 3.523 123.918 120.400 -0.008 0.000 2.473 243 K HA 0.228 4.549 4.320 0.000 0.000 0.277 243 K C 1.166 177.761 176.600 -0.007 0.000 1.052 243 K CA 1.481 57.764 56.287 -0.007 0.000 1.114 243 K CB -0.428 32.068 32.500 -0.006 0.000 0.869 243 K HN 1.304 nan 8.250 nan 0.000 0.481 244 G N 2.809 111.605 108.800 -0.006 0.000 2.153 244 G HA2 -0.238 3.722 3.960 0.000 0.000 0.252 244 G HA3 -0.238 3.722 3.960 0.000 0.000 0.252 244 G C -0.348 174.548 174.900 -0.008 0.000 0.994 244 G CA 0.271 45.367 45.100 -0.007 0.000 0.698 244 G HN 0.558 nan 8.290 nan 0.000 0.521 245 Q N -0.222 119.573 119.800 -0.008 0.000 2.413 245 Q HA 0.529 4.869 4.340 0.000 0.000 0.276 245 Q C -2.250 173.745 176.000 -0.009 0.000 1.099 245 Q CA -1.575 54.222 55.803 -0.010 0.000 0.814 245 Q CB 2.325 31.056 28.738 -0.012 0.000 1.379 245 Q HN 0.286 nan 8.270 nan 0.000 0.436 246 P HA 0.120 nan 4.420 nan 0.000 0.271 246 P C -0.696 176.598 177.300 -0.009 0.000 1.218 246 P CA -0.289 62.806 63.100 -0.008 0.000 0.780 246 P CB 0.594 32.289 31.700 -0.009 0.000 0.901 247 D N 0.439 120.835 120.400 -0.007 0.000 2.472 247 D HA 0.125 4.765 4.640 0.000 0.000 0.237 247 D C -0.200 176.095 176.300 -0.009 0.000 1.141 247 D CA 0.364 54.360 54.000 -0.007 0.000 0.875 247 D CB 0.346 41.143 40.800 -0.004 0.000 1.192 247 D HN -0.024 nan 8.370 nan 0.000 0.450 248 V N 2.860 122.767 119.914 -0.011 0.000 2.409 248 V HA 0.229 4.350 4.120 0.000 0.000 0.291 248 V C 0.049 176.135 176.094 -0.013 0.000 1.020 248 V CA -0.855 61.436 62.300 -0.015 0.000 0.848 248 V CB 1.851 33.662 31.823 -0.021 0.000 0.990 248 V HN 0.225 nan 8.190 nan 0.000 0.430 249 V N 6.033 125.941 119.914 -0.011 0.000 2.364 249 V HA 0.308 4.428 4.120 0.000 0.000 0.272 249 V C 0.071 176.156 176.094 -0.015 0.000 1.036 249 V CA -0.448 61.848 62.300 -0.006 0.000 0.880 249 V CB 1.652 33.477 31.823 0.002 0.000 0.991 249 V HN 0.624 nan 8.190 nan 0.000 0.460 250 V N 6.887 126.792 119.914 -0.015 0.000 2.348 250 V HA 0.284 4.404 4.120 0.000 0.000 0.270 250 V C 0.912 176.996 176.094 -0.017 0.000 1.037 250 V CA -0.398 61.883 62.300 -0.030 0.000 0.872 250 V CB 0.923 32.726 31.823 -0.032 0.000 1.002 250 V HN 1.042 nan 8.190 nan 0.000 0.464 251 K N 3.531 123.911 120.400 -0.033 0.000 2.380 251 K HA 0.318 4.639 4.320 0.000 0.000 0.198 251 K C 0.377 176.953 176.600 -0.040 0.000 1.070 251 K CA -0.212 56.082 56.287 0.011 0.000 1.040 251 K CB 0.948 33.473 32.500 0.042 0.000 0.903 251 K HN 0.734 nan 8.250 nan 0.000 0.549 252 E N 1.056 121.108 120.200 -0.248 0.000 2.367 252 E HA 0.213 4.563 4.350 0.000 0.000 0.273 252 E C -1.410 174.864 176.600 -0.543 0.000 0.903 252 E CA -1.008 54.952 56.400 -0.735 0.000 0.764 252 E CB 1.128 30.127 29.700 -1.169 0.000 1.252 252 E HN -0.106 nan 8.360 nan 0.000 0.446 253 D N 1.923 121.958 120.400 -0.609 0.000 2.533 253 D HA -0.069 4.571 4.640 0.000 0.000 0.236 253 D C 0.466 176.632 176.300 -0.223 0.000 1.137 253 D CA 0.594 54.475 54.000 -0.199 0.000 0.867 253 D CB 1.182 42.020 40.800 0.063 0.000 1.170 253 D HN 0.666 nan 8.370 nan 0.000 0.474 254 E N 1.531 121.646 120.200 -0.143 0.000 2.170 254 E HA -0.149 4.201 4.350 0.000 0.000 0.191 254 E C 1.251 177.754 176.600 -0.161 0.000 0.981 254 E CA 0.386 56.681 56.400 -0.175 0.000 0.830 254 E CB 0.308 29.949 29.700 -0.099 0.000 0.775 254 E HN 0.301 nan 8.360 nan 0.000 0.470 255 E N -0.199 119.982 120.200 -0.031 0.000 2.152 255 E HA -0.188 4.163 4.350 0.000 0.000 0.192 255 E C 1.775 178.444 176.600 0.115 0.000 0.983 255 E CA 1.302 57.732 56.400 0.051 0.000 0.818 255 E CB -0.363 29.396 29.700 0.098 0.000 0.758 255 E HN 0.550 nan 8.360 nan 0.000 0.467 256 Y N -0.347 120.007 120.300 0.089 0.000 2.497 256 Y HA 0.107 4.658 4.550 0.000 0.000 0.292 256 Y C 1.418 177.464 175.900 0.244 0.000 1.137 256 Y CA 0.831 59.061 58.100 0.216 0.000 1.285 256 Y CB -0.197 38.353 38.460 0.149 0.000 0.991 256 Y HN -0.135 nan 8.280 nan 0.000 0.556 257 K N 0.700 120.843 120.400 -0.428 0.000 2.418 257 K HA 0.114 4.434 4.320 0.000 0.000 0.195 257 K C 0.420 176.929 176.600 -0.152 0.000 1.035 257 K CA 0.224 56.302 56.287 -0.348 0.000 1.003 257 K CB 0.067 32.270 32.500 -0.495 0.000 0.793 257 K HN 0.239 nan 8.250 nan 0.000 0.494 258 R N 1.454 121.925 120.500 -0.049 0.000 4.071 258 R HA 0.200 4.540 4.340 0.000 0.000 0.220 258 R C -1.055 175.219 176.300 -0.044 0.000 1.614 258 R CA -0.099 55.985 56.100 -0.026 0.000 1.505 258 R CB 0.522 30.837 30.300 0.025 0.000 1.384 258 R HN -0.108 nan 8.270 nan 0.000 0.758 259 V N 0.717 120.531 119.914 -0.167 0.000 3.077 259 V HA 0.266 4.386 4.120 0.000 0.000 0.299 259 V C -1.838 174.101 176.094 -0.258 0.000 1.276 259 V CA -0.828 61.292 62.300 -0.300 0.000 0.993 259 V CB 2.774 34.133 31.823 -0.774 0.000 1.076 259 V HN 0.362 nan 8.190 nan 0.000 0.434 260 D N 4.448 124.752 120.400 -0.159 0.000 2.473 260 D HA 0.341 4.981 4.640 0.000 0.000 0.253 260 D C 0.455 176.784 176.300 0.049 0.000 1.233 260 D CA -0.376 53.556 54.000 -0.113 0.000 0.908 260 D CB 1.154 41.914 40.800 -0.067 0.000 1.170 260 D HN 0.293 nan 8.370 nan 0.000 0.558 261 F N 1.669 121.558 119.950 -0.101 0.000 2.171 261 F HA -0.159 4.368 4.527 0.000 0.000 0.300 261 F C 2.663 178.438 175.800 -0.041 0.000 1.090 261 F CA 1.172 59.128 58.000 -0.073 0.000 1.293 261 F CB -1.187 37.786 39.000 -0.045 0.000 1.013 261 F HN 0.427 nan 8.300 nan 0.000 0.486 262 S N -0.258 115.535 115.700 0.155 0.000 2.419 262 S HA -0.172 4.298 4.470 0.000 0.000 0.233 262 S C 1.796 176.428 174.600 0.054 0.000 1.016 262 S CA 0.956 59.206 58.200 0.082 0.000 0.974 262 S CB -0.482 62.746 63.200 0.047 0.000 0.786 262 S HN 0.411 nan 8.310 nan 0.000 0.492 263 K N 0.612 121.040 120.400 0.047 0.000 2.314 263 K HA 0.203 4.523 4.320 0.000 0.000 0.198 263 K C 1.940 178.561 176.600 0.035 0.000 1.045 263 K CA 0.600 56.905 56.287 0.030 0.000 0.988 263 K CB -0.287 32.221 32.500 0.014 0.000 0.783 263 K HN 0.210 nan 8.250 nan 0.000 0.484 264 V N 2.665 122.611 119.914 0.052 0.000 2.250 264 V HA -0.240 3.881 4.120 0.000 0.000 0.253 264 V C -0.877 175.240 176.094 0.038 0.000 1.065 264 V CA 2.132 64.461 62.300 0.048 0.000 1.039 264 V CB -1.113 30.738 31.823 0.046 0.000 0.647 264 V HN 0.299 nan 8.190 nan 0.000 0.446 265 P HA -0.064 nan 4.420 nan 0.000 0.241 265 P C 0.957 178.269 177.300 0.021 0.000 1.191 265 P CA 1.084 64.199 63.100 0.024 0.000 0.771 265 P CB -0.034 31.677 31.700 0.019 0.000 0.929 266 K N -0.776 119.636 120.400 0.021 0.000 2.361 266 K HA 0.191 4.512 4.320 0.000 0.000 0.194 266 K C 1.001 177.608 176.600 0.011 0.000 1.032 266 K CA -0.146 56.150 56.287 0.014 0.000 1.048 266 K CB 0.089 32.597 32.500 0.012 0.000 0.842 266 K HN 0.177 nan 8.250 nan 0.000 0.526 267 L N 3.053 124.285 121.223 0.016 0.000 2.483 267 L HA 0.010 4.350 4.340 0.000 0.000 0.276 267 L C 0.564 177.435 176.870 0.003 0.000 1.213 267 L CA -0.146 54.700 54.840 0.010 0.000 0.843 267 L CB 0.220 42.292 42.059 0.021 0.000 1.107 267 L HN 0.169 nan 8.230 nan 0.000 0.487 268 K N 0.445 120.837 120.400 -0.013 0.000 2.202 268 K HA 0.190 4.510 4.320 0.000 0.000 0.264 268 K C -0.213 176.366 176.600 -0.036 0.000 1.010 268 K CA -0.585 55.688 56.287 -0.025 0.000 0.940 268 K CB 0.801 33.280 32.500 -0.036 0.000 0.983 268 K HN 0.609 nan 8.250 nan 0.000 0.475 269 T N 0.246 114.782 114.554 -0.030 0.000 2.863 269 T HA 0.158 4.508 4.350 0.000 0.000 0.299 269 T C 1.186 175.829 174.700 -0.095 0.000 0.973 269 T CA -0.618 61.465 62.100 -0.028 0.000 0.994 269 T CB 0.389 69.264 68.868 0.011 0.000 0.961 269 T HN 0.538 nan 8.240 nan 0.000 0.552 270 V N -0.003 119.772 119.914 -0.231 0.000 2.809 270 V HA 0.093 4.213 4.120 0.000 0.000 0.256 270 V C 1.569 177.362 176.094 -0.502 0.000 1.080 270 V CA 0.770 62.821 62.300 -0.415 0.000 1.102 270 V CB -1.308 30.154 31.823 -0.602 0.000 0.705 270 V HN 0.717 nan 8.190 nan 0.000 0.475 271 F N 0.711 120.630 119.950 -0.052 0.000 2.754 271 F HA 0.415 4.943 4.527 0.000 0.000 0.297 271 F C 1.295 177.074 175.800 -0.035 0.000 1.122 271 F CA 0.226 58.187 58.000 -0.065 0.000 1.400 271 F CB 0.124 39.068 39.000 -0.094 0.000 1.117 271 F HN 0.275 nan 8.300 nan 0.000 0.587 272 Q N 0.795 120.646 119.800 0.084 0.000 2.605 272 Q HA 0.104 4.444 4.340 0.000 0.000 0.228 272 Q C 0.570 176.581 176.000 0.018 0.000 0.805 272 Q CA -0.240 55.595 55.803 0.054 0.000 0.894 272 Q CB 1.029 29.802 28.738 0.058 0.000 1.469 272 Q HN 0.399 nan 8.270 nan 0.000 0.445 273 K N 1.473 121.875 120.400 0.004 0.000 2.209 273 K HA -0.014 4.307 4.320 0.000 0.000 0.204 273 K C 0.294 176.894 176.600 -0.001 0.000 1.048 273 K CA 0.896 57.178 56.287 -0.008 0.000 0.940 273 K CB 0.399 32.891 32.500 -0.012 0.000 0.729 273 K HN 0.362 nan 8.250 nan 0.000 0.451 274 E N 0.892 121.095 120.200 0.005 0.000 2.171 274 E HA 0.125 4.475 4.350 0.000 0.000 0.271 274 E C -1.006 175.598 176.600 0.007 0.000 0.916 274 E CA -0.618 55.785 56.400 0.005 0.000 0.774 274 E CB 0.835 30.538 29.700 0.005 0.000 1.128 274 E HN 0.258 nan 8.360 nan 0.000 0.403 275 N N 1.628 120.331 118.700 0.006 0.000 2.708 275 N HA -0.198 4.542 4.740 0.000 0.000 0.249 275 N C -0.191 175.324 175.510 0.009 0.000 1.097 275 N CA 1.028 54.081 53.050 0.006 0.000 0.710 275 N CB -1.256 37.233 38.487 0.003 0.000 1.032 275 N HN 0.550 nan 8.380 nan 0.000 0.551 276 G N -1.259 107.550 108.800 0.014 0.000 2.616 276 G HA2 0.446 4.406 3.960 0.000 0.000 0.268 276 G HA3 0.446 4.406 3.960 0.000 0.000 0.268 276 G C 0.994 175.910 174.900 0.027 0.000 1.213 276 G CA 0.315 45.430 45.100 0.024 0.000 0.926 276 G HN 0.363 nan 8.290 nan 0.000 0.523 277 T N -4.145 110.432 114.554 0.039 0.000 3.098 277 T HA 0.154 4.504 4.350 0.000 0.000 0.256 277 T C 0.436 175.183 174.700 0.078 0.000 0.921 277 T CA 0.068 62.193 62.100 0.042 0.000 0.916 277 T CB 0.021 68.901 68.868 0.020 0.000 1.246 277 T HN 0.314 nan 8.240 nan 0.000 0.511 278 V N 4.056 124.037 119.914 0.110 0.000 2.461 278 V HA 0.629 4.749 4.120 0.000 0.000 0.275 278 V C 0.700 176.935 176.094 0.235 0.000 1.047 278 V CA -0.010 62.413 62.300 0.204 0.000 0.955 278 V CB 0.781 32.738 31.823 0.222 0.000 0.988 278 V HN 0.806 nan 8.190 nan 0.000 0.471 279 T N 1.644 116.335 114.554 0.229 0.000 2.888 279 T HA 0.686 5.036 4.350 0.000 0.000 0.288 279 T C 1.036 175.851 174.700 0.193 0.000 1.063 279 T CA -0.052 62.135 62.100 0.145 0.000 1.010 279 T CB 1.983 70.910 68.868 0.098 0.000 1.214 279 T HN 0.609 nan 8.240 nan 0.000 0.533 280 A N 0.245 123.125 122.820 0.099 0.000 1.972 280 A HA 0.298 4.618 4.320 0.000 0.000 0.219 280 A C 2.437 180.122 177.584 0.168 0.000 1.169 280 A CA 1.831 53.938 52.037 0.117 0.000 0.635 280 A CB -1.415 17.612 19.000 0.045 0.000 0.810 280 A HN 1.239 nan 8.150 nan 0.000 0.446 281 A N 1.082 124.000 122.820 0.163 0.000 1.903 281 A HA -0.082 4.238 4.320 0.000 0.000 0.213 281 A C 1.730 179.490 177.584 0.293 0.000 1.185 281 A CA 1.558 53.723 52.037 0.214 0.000 0.628 281 A CB -0.528 18.555 19.000 0.139 0.000 0.830 281 A HN 0.718 nan 8.150 nan 0.000 0.446 282 N N 0.192 119.041 118.700 0.249 0.000 2.412 282 N HA 0.291 5.031 4.740 0.000 0.000 0.184 282 N C 0.423 176.103 175.510 0.284 0.000 1.101 282 N CA 0.729 53.939 53.050 0.265 0.000 0.881 282 N CB -0.282 38.337 38.487 0.220 0.000 0.969 282 N HN 0.378 nan 8.380 nan 0.000 0.459 283 A N 0.305 123.307 122.820 0.303 0.000 2.271 283 A HA 0.617 4.937 4.320 0.000 0.000 0.288 283 A C 0.553 178.172 177.584 0.058 0.000 1.094 283 A CA -0.371 51.816 52.037 0.249 0.000 0.828 283 A CB 0.279 19.541 19.000 0.436 0.000 1.091 283 A HN 0.451 nan 8.150 nan 0.000 0.493 284 S N -0.022 115.580 115.700 -0.163 0.000 2.617 284 S HA 0.543 5.013 4.470 0.000 0.000 0.259 284 S C 0.465 175.069 174.600 0.007 0.000 1.301 284 S CA 0.225 58.377 58.200 -0.081 0.000 0.984 284 S CB 0.445 63.561 63.200 -0.140 0.000 0.954 284 S HN 1.329 nan 8.310 nan 0.000 0.572 285 T N -1.592 112.992 114.554 0.049 0.000 2.905 285 T HA 0.644 4.994 4.350 0.000 0.000 0.283 285 T C -0.237 174.473 174.700 0.016 0.000 1.031 285 T CA -1.159 60.973 62.100 0.053 0.000 1.002 285 T CB 0.202 69.121 68.868 0.084 0.000 1.200 285 T HN 0.557 nan 8.240 nan 0.000 0.560 286 L N 1.640 122.835 121.223 -0.047 0.000 2.292 286 L HA 0.597 4.937 4.340 0.000 0.000 0.284 286 L C -0.238 176.665 176.870 0.054 0.000 1.065 286 L CA -0.676 54.104 54.840 -0.100 0.000 0.806 286 L CB 0.421 42.228 42.059 -0.420 0.000 1.175 286 L HN 0.728 nan 8.230 nan 0.000 0.431 287 N N 0.618 119.357 118.700 0.064 0.000 2.825 287 N HA 0.475 5.215 4.740 0.000 0.000 0.253 287 N C -1.878 173.675 175.510 0.073 0.000 1.426 287 N CA -0.907 52.200 53.050 0.096 0.000 0.851 287 N CB 1.665 40.195 38.487 0.072 0.000 1.470 287 N HN 0.413 nan 8.380 nan 0.000 0.517 288 D N -0.364 120.073 120.400 0.062 0.000 2.362 288 D HA 0.750 5.390 4.640 0.000 0.000 0.247 288 D C -0.223 176.094 176.300 0.028 0.000 1.050 288 D CA -0.256 53.767 54.000 0.038 0.000 0.839 288 D CB 1.819 42.636 40.800 0.029 0.000 1.283 288 D HN 0.668 nan 8.370 nan 0.000 0.477 289 G N -0.638 108.175 108.800 0.023 0.000 2.355 289 G HA2 0.611 4.571 3.960 0.000 0.000 0.296 289 G HA3 0.611 4.571 3.960 0.000 0.000 0.296 289 G C -1.950 172.964 174.900 0.025 0.000 1.507 289 G CA -0.393 44.722 45.100 0.026 0.000 0.823 289 G HN 0.591 nan 8.290 nan 0.000 0.569 290 A N -0.866 121.972 122.820 0.030 0.000 2.539 290 A HA 1.109 5.430 4.320 0.000 0.000 0.296 290 A C -0.227 177.381 177.584 0.040 0.000 1.073 290 A CA 0.131 52.187 52.037 0.031 0.000 0.700 290 A CB 1.718 20.733 19.000 0.027 0.000 1.296 290 A HN 2.551 nan 8.150 nan 0.000 0.405 291 A N -0.000 122.846 122.820 0.043 0.000 2.515 291 A HA 0.984 5.305 4.320 0.000 0.000 0.298 291 A C -0.478 177.134 177.584 0.047 0.000 1.059 291 A CA 0.010 52.078 52.037 0.052 0.000 0.698 291 A CB 1.524 20.561 19.000 0.061 0.000 1.289 291 A HN 2.596 nan 8.150 nan 0.000 0.404 292 A N 0.961 123.811 122.820 0.050 0.000 2.520 292 A HA 0.752 5.072 4.320 0.000 0.000 0.298 292 A C -1.800 175.809 177.584 0.041 0.000 1.051 292 A CA -0.355 51.705 52.037 0.040 0.000 0.690 292 A CB 1.012 20.031 19.000 0.033 0.000 1.281 292 A HN 0.920 nan 8.150 nan 0.000 0.402 293 L N 1.216 122.454 121.223 0.025 0.000 2.362 293 L HA 0.630 4.970 4.340 0.000 0.000 0.271 293 L C -0.282 176.587 176.870 -0.001 0.000 1.002 293 L CA -0.626 54.224 54.840 0.015 0.000 0.818 293 L CB 2.018 44.080 42.059 0.006 0.000 1.298 293 L HN 0.434 nan 8.230 nan 0.000 0.420 294 V N 4.086 123.997 119.914 -0.005 0.000 2.383 294 V HA 0.450 4.570 4.120 0.000 0.000 0.275 294 V C -0.016 176.064 176.094 -0.024 0.000 1.036 294 V CA -0.429 61.861 62.300 -0.016 0.000 0.889 294 V CB 1.135 32.952 31.823 -0.010 0.000 0.985 294 V HN 0.470 nan 8.190 nan 0.000 0.459 295 L N 6.146 127.348 121.223 -0.034 0.000 2.334 295 L HA 0.731 5.071 4.340 0.000 0.000 0.276 295 L C -0.233 176.617 176.870 -0.033 0.000 1.014 295 L CA -0.406 54.413 54.840 -0.034 0.000 0.815 295 L CB 1.852 43.885 42.059 -0.043 0.000 1.268 295 L HN 0.490 nan 8.230 nan 0.000 0.428 296 M N 0.763 120.349 119.600 -0.024 0.000 2.575 296 M HA 0.356 4.836 4.480 0.000 0.000 0.284 296 M C -0.252 176.040 176.300 -0.013 0.000 1.253 296 M CA -0.724 54.564 55.300 -0.020 0.000 0.861 296 M CB 2.807 35.396 32.600 -0.018 0.000 1.733 296 M HN 0.680 nan 8.290 nan 0.000 0.462 297 T N -0.754 113.793 114.554 -0.011 0.000 2.856 297 T HA 0.363 4.713 4.350 0.000 0.000 0.306 297 T C 1.155 175.851 174.700 -0.008 0.000 1.062 297 T CA -0.012 62.084 62.100 -0.007 0.000 1.083 297 T CB 0.927 69.791 68.868 -0.007 0.000 0.984 297 T HN 0.737 nan 8.240 nan 0.000 0.542 298 A N 1.412 124.228 122.820 -0.007 0.000 1.908 298 A HA -0.135 4.186 4.320 0.000 0.000 0.218 298 A C 2.077 179.656 177.584 -0.009 0.000 1.181 298 A CA 1.802 53.834 52.037 -0.009 0.000 0.627 298 A CB -0.986 18.009 19.000 -0.008 0.000 0.818 298 A HN 0.926 nan 8.150 nan 0.000 0.445 299 D N 0.099 120.495 120.400 -0.008 0.000 2.104 299 D HA -0.111 4.529 4.640 0.000 0.000 0.194 299 D C 2.250 178.546 176.300 -0.007 0.000 0.994 299 D CA 1.676 55.672 54.000 -0.007 0.000 0.830 299 D CB -0.507 40.290 40.800 -0.005 0.000 0.959 299 D HN 0.449 nan 8.370 nan 0.000 0.452 300 A N 1.119 123.934 122.820 -0.008 0.000 1.902 300 A HA -0.032 4.288 4.320 0.000 0.000 0.217 300 A C 2.344 179.922 177.584 -0.010 0.000 1.181 300 A CA 2.205 54.237 52.037 -0.008 0.000 0.623 300 A CB -0.695 18.299 19.000 -0.010 0.000 0.818 300 A HN 0.239 nan 8.150 nan 0.000 0.443 301 A N -0.092 122.721 122.820 -0.011 0.000 1.908 301 A HA -0.183 4.137 4.320 0.000 0.000 0.218 301 A C 2.080 179.657 177.584 -0.012 0.000 1.181 301 A CA 2.419 54.448 52.037 -0.013 0.000 0.627 301 A CB -0.401 18.590 19.000 -0.015 0.000 0.818 301 A HN 0.470 nan 8.150 nan 0.000 0.445 302 K N 0.167 120.560 120.400 -0.011 0.000 2.057 302 K HA -0.111 4.209 4.320 0.000 0.000 0.206 302 K C 2.186 178.782 176.600 -0.008 0.000 1.050 302 K CA 1.712 57.994 56.287 -0.010 0.000 0.935 302 K CB -0.367 32.128 32.500 -0.009 0.000 0.715 302 K HN 0.432 nan 8.250 nan 0.000 0.439 303 R N 0.046 120.542 120.500 -0.007 0.000 2.091 303 R HA -0.084 4.256 4.340 0.000 0.000 0.238 303 R C 1.741 178.038 176.300 -0.006 0.000 1.136 303 R CA 1.805 57.902 56.100 -0.006 0.000 0.959 303 R CB -0.287 30.010 30.300 -0.005 0.000 0.856 303 R HN 0.279 nan 8.270 nan 0.000 0.437 304 L N 0.907 122.126 121.223 -0.007 0.000 2.591 304 L HA 0.081 4.421 4.340 0.000 0.000 0.228 304 L C -0.024 176.842 176.870 -0.007 0.000 1.133 304 L CA -0.022 54.814 54.840 -0.006 0.000 0.880 304 L CB -0.055 42.000 42.059 -0.007 0.000 1.033 304 L HN 0.320 nan 8.230 nan 0.000 0.450 305 N N 0.693 119.388 118.700 -0.008 0.000 2.727 305 N HA -0.142 4.599 4.740 0.000 0.000 0.249 305 N C -0.141 175.364 175.510 -0.009 0.000 1.048 305 N CA 0.960 54.005 53.050 -0.008 0.000 0.714 305 N CB -1.385 37.097 38.487 -0.007 0.000 0.959 305 N HN 0.282 nan 8.380 nan 0.000 0.544 306 V N -2.874 117.033 119.914 -0.010 0.000 2.997 306 V HA 0.590 4.710 4.120 0.000 0.000 0.311 306 V C 0.952 177.037 176.094 -0.015 0.000 1.066 306 V CA -0.409 61.884 62.300 -0.011 0.000 1.039 306 V CB 1.888 33.704 31.823 -0.012 0.000 1.081 306 V HN 0.134 nan 8.190 nan 0.000 0.467 307 T N 4.287 118.831 114.554 -0.017 0.000 2.811 307 T HA 0.445 4.795 4.350 0.000 0.000 0.309 307 T C -2.432 172.250 174.700 -0.030 0.000 1.005 307 T CA -0.548 61.538 62.100 -0.023 0.000 0.955 307 T CB 0.473 69.329 68.868 -0.021 0.000 0.970 307 T HN 0.740 nan 8.240 nan 0.000 0.496 308 P HA 0.235 nan 4.420 nan 0.000 0.271 308 P C 0.641 177.906 177.300 -0.059 0.000 1.216 308 P CA -0.361 62.714 63.100 -0.043 0.000 0.776 308 P CB 0.806 32.483 31.700 -0.038 0.000 0.881 309 L N 1.181 122.358 121.223 -0.077 0.000 2.127 309 L HA 0.189 4.529 4.340 0.000 0.000 0.203 309 L C 1.003 177.809 176.870 -0.108 0.000 1.080 309 L CA 0.996 55.771 54.840 -0.108 0.000 0.768 309 L CB -0.232 41.727 42.059 -0.168 0.000 0.924 309 L HN 0.428 nan 8.230 nan 0.000 0.444 310 A N -0.115 122.650 122.820 -0.091 0.000 2.589 310 A HA 0.580 4.901 4.320 0.000 0.000 0.296 310 A C -0.948 176.604 177.584 -0.053 0.000 1.062 310 A CA -0.749 51.238 52.037 -0.083 0.000 0.686 310 A CB 1.136 20.081 19.000 -0.091 0.000 1.282 310 A HN 0.200 nan 8.150 nan 0.000 0.404 311 R N 1.573 122.046 120.500 -0.045 0.000 2.349 311 R HA 0.697 5.037 4.340 0.000 0.000 0.299 311 R C -1.131 175.180 176.300 0.018 0.000 1.027 311 R CA -0.484 55.608 56.100 -0.013 0.000 0.958 311 R CB 0.731 31.023 30.300 -0.013 0.000 1.047 311 R HN 0.527 nan 8.270 nan 0.000 0.468 312 I N 4.313 124.911 120.570 0.048 0.000 2.363 312 I HA -0.016 4.154 4.170 0.000 0.000 0.292 312 I C 1.021 177.201 176.117 0.105 0.000 1.075 312 I CA -0.328 61.034 61.300 0.103 0.000 1.333 312 I CB 1.543 39.636 38.000 0.155 0.000 1.415 312 I HN 0.608 nan 8.210 nan 0.000 0.502 313 V N 6.124 126.097 119.914 0.098 0.000 2.374 313 V HA 0.237 4.357 4.120 0.000 0.000 0.241 313 V C 0.810 176.898 176.094 -0.009 0.000 1.034 313 V CA 1.086 63.423 62.300 0.062 0.000 1.037 313 V CB -0.211 31.678 31.823 0.111 0.000 0.682 313 V HN 0.857 nan 8.190 nan 0.000 0.463 314 A N -0.069 122.749 122.820 -0.002 0.000 2.608 314 A HA 0.759 5.079 4.320 0.000 0.000 0.292 314 A C -1.522 176.048 177.584 -0.022 0.000 1.066 314 A CA -0.510 51.430 52.037 -0.162 0.000 0.676 314 A CB 1.297 20.212 19.000 -0.141 0.000 1.277 314 A HN 0.404 nan 8.150 nan 0.000 0.413 315 F N -1.694 118.262 119.950 0.010 0.000 2.662 315 F HA 0.977 5.504 4.527 0.000 0.000 0.312 315 F C -0.200 175.614 175.800 0.023 0.000 1.113 315 F CA -0.744 57.267 58.000 0.018 0.000 0.951 315 F CB 1.494 40.509 39.000 0.024 0.000 1.344 315 F HN 1.462 nan 8.300 nan 0.000 0.462 316 A N 0.477 123.456 122.820 0.264 0.000 2.612 316 A HA 0.646 4.966 4.320 0.000 0.000 0.293 316 A C -2.194 175.487 177.584 0.161 0.000 1.075 316 A CA -0.811 51.326 52.037 0.167 0.000 0.680 316 A CB 1.628 20.682 19.000 0.089 0.000 1.279 316 A HN 0.757 nan 8.150 nan 0.000 0.411 317 D N 0.415 120.893 120.400 0.129 0.000 2.248 317 D HA 0.672 5.312 4.640 0.000 0.000 0.246 317 D C -0.211 176.145 176.300 0.094 0.000 1.027 317 D CA 0.146 54.210 54.000 0.107 0.000 0.853 317 D CB 2.213 43.067 40.800 0.089 0.000 1.243 317 D HN 0.862 nan 8.370 nan 0.000 0.462 318 A N 0.555 123.436 122.820 0.102 0.000 2.469 318 A HA 0.884 5.205 4.320 0.000 0.000 0.299 318 A C -1.374 176.261 177.584 0.085 0.000 1.098 318 A CA -0.610 51.485 52.037 0.096 0.000 0.737 318 A CB 2.034 21.128 19.000 0.156 0.000 1.312 318 A HN 0.587 nan 8.150 nan 0.000 0.414 319 A N -0.024 122.824 122.820 0.047 0.000 2.520 319 A HA 0.805 5.125 4.320 0.000 0.000 0.298 319 A C -0.422 177.160 177.584 -0.004 0.000 1.051 319 A CA 0.060 52.120 52.037 0.039 0.000 0.690 319 A CB 1.123 20.136 19.000 0.021 0.000 1.281 319 A HN 2.329 nan 8.150 nan 0.000 0.402 320 V N -1.182 118.742 119.914 0.017 0.000 3.119 320 V HA 0.844 4.964 4.120 0.000 0.000 0.311 320 V C 0.013 176.098 176.094 -0.014 0.000 1.259 320 V CA -0.924 61.363 62.300 -0.022 0.000 1.067 320 V CB 1.076 32.907 31.823 0.014 0.000 1.123 320 V HN 0.992 nan 8.190 nan 0.000 0.463 321 E N 1.890 122.072 120.200 -0.031 0.000 2.652 321 E HA 0.116 4.466 4.350 0.000 0.000 0.255 321 E C -1.904 174.702 176.600 0.010 0.000 0.952 321 E CA -0.745 55.634 56.400 -0.035 0.000 0.947 321 E CB 0.890 30.571 29.700 -0.033 0.000 0.912 321 E HN 0.536 nan 8.360 nan 0.000 0.489 322 P HA -0.226 nan 4.420 nan 0.000 0.218 322 P C 1.311 178.730 177.300 0.198 0.000 1.154 322 P CA 1.246 64.415 63.100 0.115 0.000 0.872 322 P CB -0.005 31.772 31.700 0.128 0.000 0.790 323 I N -1.006 119.633 120.570 0.116 0.000 2.756 323 I HA -0.159 4.011 4.170 0.000 0.000 0.262 323 I C 0.534 176.616 176.117 -0.059 0.000 1.225 323 I CA 1.477 62.820 61.300 0.070 0.000 1.472 323 I CB -0.074 37.941 38.000 0.025 0.000 1.094 323 I HN -0.154 nan 8.210 nan 0.000 0.454 324 D N 0.308 120.687 120.400 -0.035 0.000 2.358 324 D HA -0.012 4.628 4.640 0.000 0.000 0.224 324 D C 1.681 177.920 176.300 -0.102 0.000 1.123 324 D CA 0.053 53.991 54.000 -0.103 0.000 0.833 324 D CB -0.066 40.719 40.800 -0.025 0.000 0.946 324 D HN 0.445 nan 8.370 nan 0.000 0.505 325 F N 0.985 120.958 119.950 0.038 0.000 2.184 325 F HA -0.064 4.463 4.527 0.000 0.000 0.301 325 F C -1.075 174.761 175.800 0.058 0.000 1.076 325 F CA 0.532 58.566 58.000 0.057 0.000 1.295 325 F CB -2.084 36.956 39.000 0.066 0.000 1.026 325 F HN -0.037 nan 8.300 nan 0.000 0.494 326 P HA -0.167 nan 4.420 nan 0.000 0.219 326 P C 1.757 179.020 177.300 -0.062 0.000 1.146 326 P CA 2.107 65.063 63.100 -0.239 0.000 0.808 326 P CB -0.364 31.093 31.700 -0.404 0.000 0.779 327 I N -5.629 114.914 120.570 -0.045 0.000 3.783 327 I HA 0.256 4.426 4.170 0.000 0.000 0.310 327 I C 1.903 178.070 176.117 0.083 0.000 1.274 327 I CA 0.358 61.653 61.300 -0.009 0.000 1.294 327 I CB -0.696 37.301 38.000 -0.004 0.000 1.051 327 I HN -0.242 nan 8.210 nan 0.000 0.435 328 A N 2.699 125.627 122.820 0.179 0.000 1.927 328 A HA -0.101 4.219 4.320 0.000 0.000 0.220 328 A C 0.152 177.849 177.584 0.188 0.000 1.185 328 A CA 2.005 54.195 52.037 0.255 0.000 0.639 328 A CB -2.012 17.118 19.000 0.217 0.000 0.820 328 A HN 0.411 nan 8.150 nan 0.000 0.451 329 P HA -0.080 nan 4.420 nan 0.000 0.221 329 P C 1.490 178.812 177.300 0.037 0.000 1.145 329 P CA 0.986 64.143 63.100 0.095 0.000 0.795 329 P CB -0.105 31.648 31.700 0.089 0.000 0.775 330 V N -1.536 118.324 119.914 -0.091 0.000 2.295 330 V HA -0.264 3.856 4.120 0.000 0.000 0.246 330 V C 2.043 177.986 176.094 -0.251 0.000 1.049 330 V CA 1.877 64.027 62.300 -0.249 0.000 1.024 330 V CB -1.425 30.098 31.823 -0.500 0.000 0.648 330 V HN 0.063 nan 8.190 nan 0.000 0.447 331 Y N 0.609 120.936 120.300 0.044 0.000 2.242 331 Y HA -0.037 4.513 4.550 0.000 0.000 0.291 331 Y C 2.511 178.444 175.900 0.055 0.000 1.137 331 Y CA 1.033 59.158 58.100 0.042 0.000 1.181 331 Y CB -1.085 37.393 38.460 0.031 0.000 0.989 331 Y HN 0.176 nan 8.280 nan 0.000 0.527 332 A N 0.156 123.092 122.820 0.193 0.000 1.898 332 A HA -0.083 4.238 4.320 0.000 0.000 0.216 332 A C 2.460 180.120 177.584 0.126 0.000 1.181 332 A CA 1.754 53.881 52.037 0.150 0.000 0.620 332 A CB -1.206 17.879 19.000 0.142 0.000 0.819 332 A HN 0.383 nan 8.150 nan 0.000 0.442 333 A N -0.516 122.383 122.820 0.131 0.000 1.902 333 A HA -0.061 4.259 4.320 0.000 0.000 0.217 333 A C 2.426 180.085 177.584 0.125 0.000 1.181 333 A CA 2.037 54.168 52.037 0.157 0.000 0.623 333 A CB -0.841 18.335 19.000 0.294 0.000 0.818 333 A HN 0.447 nan 8.150 nan 0.000 0.443 334 S N -0.428 115.334 115.700 0.104 0.000 2.382 334 S HA -0.162 4.308 4.470 0.000 0.000 0.228 334 S C 1.989 176.631 174.600 0.070 0.000 1.027 334 S CA 1.758 60.009 58.200 0.084 0.000 0.991 334 S CB -0.403 62.842 63.200 0.075 0.000 0.823 334 S HN 0.578 nan 8.310 nan 0.000 0.469 335 M N 0.990 120.639 119.600 0.082 0.000 2.080 335 M HA -0.124 4.356 4.480 0.000 0.000 0.260 335 M C 2.367 178.680 176.300 0.021 0.000 1.068 335 M CA 1.511 56.844 55.300 0.055 0.000 1.109 335 M CB -0.695 31.946 32.600 0.067 0.000 1.342 335 M HN 0.410 nan 8.290 nan 0.000 0.405 336 V N -1.390 118.538 119.914 0.023 0.000 2.358 336 V HA -0.189 3.932 4.120 0.000 0.000 0.246 336 V C 2.034 178.101 176.094 -0.045 0.000 1.047 336 V CA 1.472 63.764 62.300 -0.014 0.000 1.035 336 V CB -1.044 30.779 31.823 0.000 0.000 0.658 336 V HN 0.451 nan 8.190 nan 0.000 0.452 337 L N 0.120 121.324 121.223 -0.032 0.000 1.989 337 L HA -0.202 4.138 4.340 0.000 0.000 0.211 337 L C 2.928 179.768 176.870 -0.049 0.000 1.071 337 L CA 2.625 57.432 54.840 -0.055 0.000 0.749 337 L CB -0.766 41.289 42.059 -0.008 0.000 0.890 337 L HN 0.359 nan 8.230 nan 0.000 0.431 338 K N 0.030 120.418 120.400 -0.019 0.000 2.063 338 K HA -0.266 4.055 4.320 0.000 0.000 0.208 338 K C 1.815 178.394 176.600 -0.034 0.000 1.048 338 K CA 1.986 58.261 56.287 -0.019 0.000 0.928 338 K CB -0.117 32.384 32.500 0.002 0.000 0.713 338 K HN 0.182 nan 8.250 nan 0.000 0.442 339 D N 0.030 120.405 120.400 -0.041 0.000 2.123 339 D HA -0.148 4.492 4.640 0.000 0.000 0.196 339 D C 1.455 177.715 176.300 -0.066 0.000 0.992 339 D CA 1.664 55.631 54.000 -0.056 0.000 0.833 339 D CB 0.215 40.971 40.800 -0.073 0.000 0.954 339 D HN 0.163 nan 8.370 nan 0.000 0.455 340 V N -3.866 116.000 119.914 -0.080 0.000 3.376 340 V HA 0.538 4.658 4.120 0.000 0.000 0.313 340 V C 1.276 177.315 176.094 -0.092 0.000 1.393 340 V CA 0.261 62.508 62.300 -0.088 0.000 1.125 340 V CB -0.134 31.625 31.823 -0.108 0.000 1.037 340 V HN 0.230 nan 8.190 nan 0.000 0.440 341 G N 1.015 109.770 108.800 -0.076 0.000 2.198 341 G HA2 -0.241 3.720 3.960 0.000 0.000 0.260 341 G HA3 -0.241 3.720 3.960 0.000 0.000 0.260 341 G C -0.135 174.712 174.900 -0.087 0.000 1.025 341 G CA 0.813 45.874 45.100 -0.066 0.000 0.769 341 G HN 0.605 nan 8.290 nan 0.000 0.507 342 L N -1.107 120.041 121.223 -0.125 0.000 2.352 342 L HA 0.652 4.992 4.340 0.000 0.000 0.269 342 L C 0.633 177.450 176.870 -0.089 0.000 1.034 342 L CA -0.963 53.782 54.840 -0.158 0.000 0.806 342 L CB 1.456 43.329 42.059 -0.310 0.000 1.244 342 L HN 0.049 nan 8.230 nan 0.000 0.447 343 K N 0.346 120.709 120.400 -0.062 0.000 2.156 343 K HA 0.235 4.555 4.320 0.000 0.000 0.250 343 K C 0.629 177.251 176.600 0.036 0.000 0.955 343 K CA -0.808 55.477 56.287 -0.003 0.000 0.855 343 K CB 1.859 34.364 32.500 0.007 0.000 1.101 343 K HN 0.445 nan 8.250 nan 0.000 0.434 344 K N 0.713 121.183 120.400 0.116 0.000 2.127 344 K HA -0.281 4.039 4.320 0.000 0.000 0.208 344 K C 0.713 177.470 176.600 0.261 0.000 1.047 344 K CA 1.970 58.423 56.287 0.276 0.000 0.927 344 K CB -0.052 32.608 32.500 0.266 0.000 0.716 344 K HN 0.451 nan 8.250 nan 0.000 0.450 345 E N 1.165 121.451 120.200 0.143 0.000 2.268 345 E HA -0.122 4.228 4.350 0.000 0.000 0.195 345 E C 1.230 177.887 176.600 0.097 0.000 0.995 345 E CA 1.258 57.731 56.400 0.121 0.000 0.836 345 E CB -0.047 29.697 29.700 0.074 0.000 0.763 345 E HN 0.415 nan 8.360 nan 0.000 0.491 346 D N -0.047 120.384 120.400 0.051 0.000 2.363 346 D HA -0.047 4.593 4.640 0.000 0.000 0.220 346 D C 0.100 176.420 176.300 0.033 0.000 0.994 346 D CA 0.408 54.422 54.000 0.024 0.000 0.890 346 D CB 0.196 40.955 40.800 -0.070 0.000 0.906 346 D HN 0.133 nan 8.370 nan 0.000 0.530 347 I N 1.302 121.870 120.570 -0.003 0.000 2.337 347 I HA 0.121 4.291 4.170 0.000 0.000 0.291 347 I C 1.443 177.550 176.117 -0.017 0.000 1.046 347 I CA -0.521 60.702 61.300 -0.130 0.000 1.324 347 I CB 0.878 38.538 38.000 -0.565 0.000 1.409 347 I HN -0.184 nan 8.210 nan 0.000 0.494 348 A N 7.297 130.112 122.820 -0.009 0.000 1.930 348 A HA 0.122 4.442 4.320 0.000 0.000 0.215 348 A C 1.029 178.642 177.584 0.048 0.000 1.176 348 A CA 0.946 53.002 52.037 0.032 0.000 0.632 348 A CB 0.187 19.194 19.000 0.011 0.000 0.819 348 A HN 0.674 nan 8.150 nan 0.000 0.445 349 M N -1.447 118.132 119.600 -0.035 0.000 2.324 349 M HA 0.383 4.863 4.480 0.000 0.000 0.288 349 M C -2.235 174.033 176.300 -0.054 0.000 1.097 349 M CA -0.199 55.124 55.300 0.038 0.000 0.928 349 M CB 2.169 34.781 32.600 0.021 0.000 1.648 349 M HN 0.385 nan 8.290 nan 0.000 0.460 350 W N 2.450 123.786 121.300 0.059 0.000 2.529 350 W HA 0.431 5.091 4.660 0.000 0.000 0.321 350 W C -0.149 176.414 176.519 0.073 0.000 1.047 350 W CA -0.354 57.026 57.345 0.058 0.000 1.216 350 W CB 1.193 30.680 29.460 0.046 0.000 1.357 350 W HN 0.320 nan 8.180 nan 0.000 0.489 351 E N 3.144 123.504 120.200 0.267 0.000 2.121 351 E HA 0.281 4.631 4.350 0.000 0.000 0.255 351 E C -1.102 175.615 176.600 0.195 0.000 0.906 351 E CA -0.562 55.963 56.400 0.208 0.000 0.745 351 E CB 1.593 31.390 29.700 0.163 0.000 1.155 351 E HN 0.148 nan 8.360 nan 0.000 0.424 352 V N 3.629 123.650 119.914 0.180 0.000 2.311 352 V HA 0.128 4.248 4.120 0.000 0.000 0.275 352 V C 0.417 176.550 176.094 0.064 0.000 1.022 352 V CA -1.003 61.372 62.300 0.125 0.000 0.830 352 V CB 1.010 32.884 31.823 0.086 0.000 1.012 352 V HN 0.469 nan 8.190 nan 0.000 0.452 353 N N 3.801 122.527 118.700 0.043 0.000 2.411 353 N HA -0.034 4.706 4.740 0.000 0.000 0.261 353 N C 0.511 175.979 175.510 -0.070 0.000 1.248 353 N CA 0.363 53.398 53.050 -0.024 0.000 0.885 353 N CB 0.518 38.974 38.487 -0.052 0.000 1.062 353 N HN 0.681 nan 8.380 nan 0.000 0.471 354 E N 2.935 123.074 120.200 -0.102 0.000 2.346 354 E HA 0.095 4.445 4.350 0.000 0.000 0.317 354 E C 0.709 177.181 176.600 -0.213 0.000 1.404 354 E CA -0.345 56.002 56.400 -0.090 0.000 1.534 354 E CB -0.060 29.644 29.700 0.007 0.000 1.309 354 E HN 0.665 nan 8.360 nan 0.000 0.499 355 A N 1.499 124.176 122.820 -0.239 0.000 1.940 355 A HA -0.110 4.210 4.320 0.000 0.000 0.219 355 A C 0.433 177.620 177.584 -0.660 0.000 1.176 355 A CA 1.265 53.063 52.037 -0.397 0.000 0.631 355 A CB -0.007 18.945 19.000 -0.080 0.000 0.814 355 A HN 0.349 nan 8.150 nan 0.000 0.446 356 F N -3.386 116.582 119.950 0.030 0.000 2.613 356 F HA 0.387 4.914 4.527 0.000 0.000 0.310 356 F C 1.304 177.092 175.800 -0.021 0.000 1.085 356 F CA -0.374 57.651 58.000 0.041 0.000 0.945 356 F CB 1.565 40.594 39.000 0.048 0.000 1.298 356 F HN -0.117 nan 8.300 nan 0.000 0.455 357 S N 1.326 117.135 115.700 0.181 0.000 2.374 357 S HA -0.166 4.304 4.470 0.000 0.000 0.227 357 S C 2.114 176.647 174.600 -0.111 0.000 1.037 357 S CA 1.091 59.303 58.200 0.019 0.000 1.024 357 S CB -0.241 63.089 63.200 0.216 0.000 0.861 357 S HN 0.660 nan 8.310 nan 0.000 0.456 358 L N 2.250 123.493 121.223 0.034 0.000 2.034 358 L HA -0.167 4.174 4.340 0.000 0.000 0.217 358 L C 2.128 178.950 176.870 -0.080 0.000 1.077 358 L CA 2.003 56.825 54.840 -0.030 0.000 0.769 358 L CB -1.178 40.862 42.059 -0.031 0.000 0.890 358 L HN 0.227 nan 8.230 nan 0.000 0.435 359 V N -0.330 119.576 119.914 -0.013 0.000 2.295 359 V HA -0.263 3.858 4.120 0.000 0.000 0.246 359 V C 2.747 178.764 176.094 -0.127 0.000 1.049 359 V CA 1.626 63.908 62.300 -0.030 0.000 1.024 359 V CB -0.530 31.352 31.823 0.099 0.000 0.648 359 V HN 0.360 nan 8.190 nan 0.000 0.447 360 V N -0.250 119.518 119.914 -0.244 0.000 2.358 360 V HA -0.226 3.894 4.120 0.000 0.000 0.246 360 V C 2.307 178.208 176.094 -0.322 0.000 1.047 360 V CA 1.745 63.842 62.300 -0.338 0.000 1.035 360 V CB -0.650 30.794 31.823 -0.632 0.000 0.658 360 V HN 0.430 nan 8.190 nan 0.000 0.452 361 L N 0.323 121.340 121.223 -0.345 0.000 2.083 361 L HA -0.161 4.179 4.340 0.000 0.000 0.209 361 L C 2.770 179.547 176.870 -0.156 0.000 1.083 361 L CA 1.550 56.262 54.840 -0.213 0.000 0.752 361 L CB -0.826 41.140 42.059 -0.155 0.000 0.899 361 L HN 0.373 nan 8.230 nan 0.000 0.433 362 A N 0.075 122.806 122.820 -0.148 0.000 1.902 362 A HA -0.206 4.114 4.320 0.000 0.000 0.217 362 A C 2.100 179.596 177.584 -0.146 0.000 1.181 362 A CA 1.758 53.717 52.037 -0.131 0.000 0.623 362 A CB -0.614 18.311 19.000 -0.124 0.000 0.818 362 A HN 0.467 nan 8.150 nan 0.000 0.443 363 N N -0.112 118.494 118.700 -0.157 0.000 2.084 363 N HA -0.111 4.629 4.740 0.000 0.000 0.190 363 N C 1.792 177.167 175.510 -0.225 0.000 1.030 363 N CA 1.690 54.633 53.050 -0.179 0.000 0.849 363 N CB -0.300 38.097 38.487 -0.150 0.000 1.012 363 N HN 0.512 nan 8.380 nan 0.000 0.423 364 I N 1.485 121.923 120.570 -0.220 0.000 2.208 364 I HA -0.280 3.891 4.170 0.000 0.000 0.245 364 I C 2.568 178.577 176.117 -0.179 0.000 1.097 364 I CA 1.217 62.383 61.300 -0.223 0.000 1.363 364 I CB -0.178 37.722 38.000 -0.166 0.000 1.051 364 I HN 0.126 nan 8.210 nan 0.000 0.413 365 K N 0.858 121.172 120.400 -0.144 0.000 2.057 365 K HA -0.130 4.190 4.320 0.000 0.000 0.206 365 K C 2.220 178.749 176.600 -0.119 0.000 1.050 365 K CA 1.385 57.604 56.287 -0.113 0.000 0.935 365 K CB 0.017 32.460 32.500 -0.095 0.000 0.715 365 K HN 0.189 nan 8.250 nan 0.000 0.439 366 M N 0.178 119.694 119.600 -0.141 0.000 2.156 366 M HA -0.085 4.395 4.480 0.000 0.000 0.264 366 M C 1.949 178.156 176.300 -0.156 0.000 1.067 366 M CA 1.286 56.498 55.300 -0.146 0.000 1.131 366 M CB -0.010 32.482 32.600 -0.179 0.000 1.368 366 M HN 0.128 nan 8.290 nan 0.000 0.416 367 L N -0.230 120.875 121.223 -0.197 0.000 2.341 367 L HA -0.014 4.326 4.340 0.000 0.000 0.214 367 L C 0.141 176.905 176.870 -0.177 0.000 1.115 367 L CA 0.293 55.009 54.840 -0.207 0.000 0.820 367 L CB -0.246 41.614 42.059 -0.332 0.000 0.944 367 L HN 0.324 nan 8.230 nan 0.000 0.452 368 E N 1.316 121.413 120.200 -0.171 0.000 2.246 368 E HA -0.216 4.134 4.350 0.000 0.000 0.211 368 E C -0.369 176.142 176.600 -0.150 0.000 1.278 368 E CA 0.326 56.647 56.400 -0.132 0.000 0.694 368 E CB -1.635 28.015 29.700 -0.084 0.000 1.166 368 E HN 0.585 nan 8.360 nan 0.000 0.370 369 I N -2.799 117.630 120.570 -0.235 0.000 2.863 369 I HA 0.492 4.662 4.170 0.000 0.000 0.311 369 I C 0.377 176.383 176.117 -0.186 0.000 1.026 369 I CA -1.158 59.981 61.300 -0.267 0.000 1.077 369 I CB 1.438 39.056 38.000 -0.635 0.000 1.262 369 I HN -0.205 nan 8.210 nan 0.000 0.461 370 D N 4.619 124.956 120.400 -0.105 0.000 2.363 370 D HA 0.183 4.823 4.640 0.000 0.000 0.263 370 D C -1.728 174.547 176.300 -0.042 0.000 1.258 370 D CA -2.022 51.953 54.000 -0.040 0.000 0.907 370 D CB 1.393 42.205 40.800 0.021 0.000 1.107 370 D HN 0.310 nan 8.370 nan 0.000 0.495 371 P HA -0.135 nan 4.420 nan 0.000 0.221 371 P C 1.015 178.340 177.300 0.043 0.000 1.145 371 P CA 0.823 63.927 63.100 0.008 0.000 0.795 371 P CB 0.265 31.983 31.700 0.029 0.000 0.775 372 Q N -0.512 119.311 119.800 0.038 0.000 2.500 372 Q HA -0.047 4.293 4.340 0.000 0.000 0.213 372 Q C 1.267 177.315 176.000 0.079 0.000 0.974 372 Q CA 1.048 56.881 55.803 0.049 0.000 0.918 372 Q CB -0.257 28.504 28.738 0.038 0.000 0.980 372 Q HN 0.419 nan 8.270 nan 0.000 0.505 373 K N -0.031 120.434 120.400 0.109 0.000 2.373 373 K HA 0.210 4.530 4.320 0.000 0.000 0.202 373 K C -0.355 176.398 176.600 0.255 0.000 1.025 373 K CA -0.033 56.368 56.287 0.190 0.000 1.115 373 K CB 1.325 33.991 32.500 0.276 0.000 0.858 373 K HN -0.121 nan 8.250 nan 0.000 0.525 374 V N 2.566 122.586 119.914 0.176 0.000 2.417 374 V HA 0.138 4.258 4.120 0.000 0.000 0.291 374 V C -0.258 175.948 176.094 0.187 0.000 1.024 374 V CA -1.069 61.349 62.300 0.197 0.000 0.861 374 V CB 1.321 33.203 31.823 0.098 0.000 0.985 374 V HN 0.412 nan 8.190 nan 0.000 0.436 375 N N 2.884 121.706 118.700 0.202 0.000 2.705 375 N HA -0.220 4.520 4.740 0.000 0.000 0.255 375 N C 0.963 176.542 175.510 0.115 0.000 1.008 375 N CA 1.176 54.324 53.050 0.164 0.000 0.742 375 N CB -0.648 37.955 38.487 0.194 0.000 0.906 375 N HN 0.933 nan 8.380 nan 0.000 0.541 376 I N -3.490 117.156 120.570 0.127 0.000 2.493 376 I HA -0.093 4.077 4.170 0.000 0.000 0.254 376 I C 0.765 176.917 176.117 0.058 0.000 1.160 376 I CA 1.358 62.711 61.300 0.087 0.000 1.445 376 I CB -0.019 38.035 38.000 0.090 0.000 1.086 376 I HN 0.000 nan 8.210 nan 0.000 0.433 377 N N 1.841 120.585 118.700 0.073 0.000 2.321 377 N HA 0.319 5.060 4.740 0.000 0.000 0.242 377 N C 0.524 176.045 175.510 0.017 0.000 1.141 377 N CA 0.844 53.911 53.050 0.029 0.000 0.864 377 N CB 0.962 39.473 38.487 0.040 0.000 1.100 377 N HN 0.661 nan 8.380 nan 0.000 0.510 378 G N -0.802 107.999 108.800 0.002 0.000 2.685 378 G HA2 0.178 4.138 3.960 0.000 0.000 0.387 378 G HA3 0.178 4.138 3.960 0.000 0.000 0.387 378 G C -0.236 174.650 174.900 -0.023 0.000 1.324 378 G CA -0.560 44.526 45.100 -0.023 0.000 0.878 378 G HN 0.583 nan 8.290 nan 0.000 0.527 379 G N -3.065 105.711 108.800 -0.040 0.000 2.490 379 G HA2 0.746 4.706 3.960 0.000 0.000 0.308 379 G HA3 0.746 4.706 3.960 0.000 0.000 0.308 379 G C 0.950 175.814 174.900 -0.061 0.000 1.286 379 G CA 1.150 46.231 45.100 -0.031 0.000 0.825 379 G HN 2.156 nan 8.290 nan 0.000 0.479 380 A N -0.824 121.951 122.820 -0.075 0.000 2.024 380 A HA 0.107 4.427 4.320 0.000 0.000 0.220 380 A C 2.441 179.969 177.584 -0.095 0.000 1.164 380 A CA 2.539 54.515 52.037 -0.103 0.000 0.643 380 A CB -0.548 18.294 19.000 -0.264 0.000 0.806 380 A HN 1.044 nan 8.150 nan 0.000 0.451 381 V N 0.397 120.253 119.914 -0.096 0.000 2.515 381 V HA -0.187 3.933 4.120 0.000 0.000 0.250 381 V C 2.679 178.601 176.094 -0.287 0.000 1.058 381 V CA 2.313 64.556 62.300 -0.094 0.000 1.064 381 V CB -0.327 31.503 31.823 0.012 0.000 0.675 381 V HN 0.827 nan 8.190 nan 0.000 0.461 382 S N -1.813 113.624 115.700 -0.438 0.000 2.539 382 S HA 0.216 4.686 4.470 0.000 0.000 0.226 382 S C 1.596 176.115 174.600 -0.135 0.000 1.054 382 S CA -0.009 57.772 58.200 -0.698 0.000 0.910 382 S CB -0.003 62.632 63.200 -0.942 0.000 0.818 382 S HN 0.422 nan 8.310 nan 0.000 0.490 383 L N 1.592 122.779 121.223 -0.059 0.000 2.446 383 L HA 0.389 4.729 4.340 0.000 0.000 0.219 383 L C 1.334 178.229 176.870 0.043 0.000 1.116 383 L CA 0.492 55.355 54.840 0.038 0.000 0.844 383 L CB -0.681 41.380 42.059 0.003 0.000 0.970 383 L HN 0.644 nan 8.230 nan 0.000 0.457 384 G N -0.215 108.602 108.800 0.027 0.000 2.663 384 G HA2 -0.216 3.744 3.960 0.000 0.000 0.686 384 G HA3 -0.216 3.744 3.960 0.000 0.000 0.686 384 G C -0.991 173.974 174.900 0.108 0.000 1.288 384 G CA -0.650 44.489 45.100 0.065 0.000 0.836 384 G HN 0.300 nan 8.290 nan 0.000 0.584 385 H N 0.890 119.946 119.070 -0.023 0.000 2.490 385 H HA 0.539 5.095 4.556 0.000 0.000 0.230 385 H C -2.601 172.709 175.328 -0.030 0.000 1.417 385 H CA -1.940 54.084 56.048 -0.040 0.000 1.449 385 H CB 1.041 30.755 29.762 -0.081 0.000 1.649 385 H HN 0.390 nan 8.280 nan 0.000 0.519 386 P HA 0.071 nan 4.420 nan 0.000 0.273 386 P C 1.682 178.893 177.300 -0.148 0.000 1.319 386 P CA -0.141 62.918 63.100 -0.068 0.000 0.885 386 P CB 0.084 31.784 31.700 0.000 0.000 1.015 387 I N 1.075 121.458 120.570 -0.312 0.000 2.208 387 I HA -0.135 4.035 4.170 0.000 0.000 0.245 387 I C 1.819 177.851 176.117 -0.141 0.000 1.097 387 I CA 1.917 62.963 61.300 -0.423 0.000 1.363 387 I CB -1.284 36.444 38.000 -0.453 0.000 1.051 387 I HN 0.236 nan 8.210 nan 0.000 0.413 388 G N 0.774 109.520 108.800 -0.090 0.000 2.598 388 G HA2 -0.076 3.884 3.960 0.000 0.000 0.215 388 G HA3 -0.076 3.884 3.960 0.000 0.000 0.215 388 G C 1.612 176.510 174.900 -0.003 0.000 1.131 388 G CA 0.502 45.579 45.100 -0.038 0.000 0.785 388 G HN 0.438 nan 8.290 nan 0.000 0.539 389 M N 0.152 119.756 119.600 0.007 0.000 2.552 389 M HA 0.118 4.598 4.480 0.000 0.000 0.264 389 M C 2.275 178.612 176.300 0.061 0.000 1.159 389 M CA 0.723 56.043 55.300 0.033 0.000 1.176 389 M CB -0.174 32.444 32.600 0.031 0.000 1.327 389 M HN 0.131 nan 8.290 nan 0.000 0.481 390 S N 1.232 116.991 115.700 0.098 0.000 2.374 390 S HA -0.134 4.336 4.470 0.000 0.000 0.227 390 S C 1.855 176.510 174.600 0.092 0.000 1.037 390 S CA 1.669 59.946 58.200 0.128 0.000 1.024 390 S CB -0.980 62.375 63.200 0.258 0.000 0.861 390 S HN 0.759 nan 8.310 nan 0.000 0.456 391 G N 0.704 109.554 108.800 0.084 0.000 2.448 391 G HA2 -0.004 3.957 3.960 0.000 0.000 0.219 391 G HA3 -0.004 3.957 3.960 0.000 0.000 0.219 391 G C 1.404 176.338 174.900 0.057 0.000 1.127 391 G CA 0.933 46.072 45.100 0.066 0.000 0.766 391 G HN 0.595 nan 8.290 nan 0.000 0.552 392 A N 0.464 123.317 122.820 0.055 0.000 1.903 392 A HA 0.202 4.522 4.320 0.000 0.000 0.213 392 A C 2.245 179.872 177.584 0.071 0.000 1.185 392 A CA 1.373 53.442 52.037 0.052 0.000 0.628 392 A CB -0.386 18.641 19.000 0.045 0.000 0.830 392 A HN 0.310 nan 8.150 nan 0.000 0.446 393 R N 0.719 121.266 120.500 0.077 0.000 2.096 393 R HA -0.195 4.145 4.340 0.000 0.000 0.240 393 R C 2.092 178.467 176.300 0.125 0.000 1.139 393 R CA 2.321 58.478 56.100 0.094 0.000 0.952 393 R CB -0.656 29.687 30.300 0.071 0.000 0.854 393 R HN 0.695 nan 8.270 nan 0.000 0.436 394 I N -1.867 118.767 120.570 0.108 0.000 2.315 394 I HA -0.124 4.047 4.170 0.000 0.000 0.248 394 I C 1.895 178.094 176.117 0.137 0.000 1.117 394 I CA 0.999 62.379 61.300 0.133 0.000 1.404 394 I CB -0.407 37.654 38.000 0.102 0.000 1.071 394 I HN -0.049 nan 8.210 nan 0.000 0.419 395 V N 2.553 122.524 119.914 0.096 0.000 2.295 395 V HA -0.162 3.958 4.120 0.000 0.000 0.246 395 V C 2.927 179.062 176.094 0.069 0.000 1.049 395 V CA 2.255 64.595 62.300 0.067 0.000 1.024 395 V CB -1.593 30.254 31.823 0.040 0.000 0.648 395 V HN 0.642 nan 8.190 nan 0.000 0.447 396 G N -1.137 107.724 108.800 0.101 0.000 2.422 396 G HA2 -0.332 3.628 3.960 0.000 0.000 0.218 396 G HA3 -0.332 3.628 3.960 0.000 0.000 0.218 396 G C 1.453 176.479 174.900 0.211 0.000 1.146 396 G CA 1.238 46.416 45.100 0.131 0.000 0.769 396 G HN 0.629 nan 8.290 nan 0.000 0.547 397 H N 0.521 119.676 119.070 0.143 0.000 2.321 397 H HA 0.085 4.642 4.556 0.000 0.000 0.300 397 H C 2.576 177.964 175.328 0.100 0.000 1.087 397 H CA 1.386 57.528 56.048 0.157 0.000 1.319 397 H CB -0.310 29.536 29.762 0.141 0.000 1.379 397 H HN 0.255 nan 8.280 nan 0.000 0.501 398 L N -0.572 120.657 121.223 0.011 0.000 2.043 398 L HA -0.240 4.101 4.340 0.000 0.000 0.212 398 L C 2.443 179.235 176.870 -0.129 0.000 1.075 398 L CA 1.926 56.722 54.840 -0.073 0.000 0.752 398 L CB -0.716 41.335 42.059 -0.014 0.000 0.891 398 L HN 0.371 nan 8.230 nan 0.000 0.432 399 T N -2.105 112.376 114.554 -0.123 0.000 2.759 399 T HA -0.197 4.153 4.350 0.000 0.000 0.269 399 T C 1.741 176.253 174.700 -0.313 0.000 1.042 399 T CA 1.228 63.197 62.100 -0.218 0.000 1.140 399 T CB -0.281 68.430 68.868 -0.262 0.000 0.864 399 T HN 0.397 nan 8.240 nan 0.000 0.455 400 H N 0.041 119.026 119.070 -0.142 0.000 2.448 400 H HA 0.355 4.911 4.556 0.000 0.000 0.292 400 H C 2.454 177.651 175.328 -0.218 0.000 1.035 400 H CA 1.092 57.046 56.048 -0.158 0.000 1.349 400 H CB -0.059 29.624 29.762 -0.131 0.000 1.425 400 H HN 0.403 nan 8.280 nan 0.000 0.539 401 A N 1.017 123.704 122.820 -0.222 0.000 2.044 401 A HA 0.142 4.462 4.320 0.000 0.000 0.213 401 A C 1.282 178.772 177.584 -0.157 0.000 1.169 401 A CA -0.178 51.707 52.037 -0.253 0.000 0.724 401 A CB -0.300 18.433 19.000 -0.444 0.000 0.840 401 A HN 0.105 nan 8.150 nan 0.000 0.463 402 L N 1.010 122.148 121.223 -0.143 0.000 2.483 402 L HA 0.083 4.423 4.340 0.000 0.000 0.276 402 L C 0.207 177.015 176.870 -0.102 0.000 1.213 402 L CA 0.060 54.833 54.840 -0.111 0.000 0.843 402 L CB 0.537 42.528 42.059 -0.115 0.000 1.107 402 L HN 0.244 nan 8.230 nan 0.000 0.487 403 K N 1.935 122.283 120.400 -0.088 0.000 2.087 403 K HA 0.207 4.527 4.320 0.000 0.000 0.255 403 K C -0.330 176.214 176.600 -0.095 0.000 0.988 403 K CA -0.729 55.510 56.287 -0.080 0.000 0.915 403 K CB 0.791 33.253 32.500 -0.062 0.000 1.043 403 K HN 0.462 nan 8.250 nan 0.000 0.457 404 Q N 0.486 120.234 119.800 -0.087 0.000 2.304 404 Q HA -0.103 4.237 4.340 0.000 0.000 0.315 404 Q C 0.680 176.609 176.000 -0.118 0.000 1.075 404 Q CA 1.537 57.281 55.803 -0.099 0.000 0.988 404 Q CB 0.027 28.718 28.738 -0.077 0.000 1.146 404 Q HN 0.850 nan 8.270 nan 0.000 0.383 405 G N 3.031 111.734 108.800 -0.162 0.000 2.253 405 G HA2 -0.297 3.663 3.960 0.000 0.000 0.251 405 G HA3 -0.297 3.663 3.960 0.000 0.000 0.251 405 G C -0.193 174.519 174.900 -0.313 0.000 0.998 405 G CA 0.356 45.328 45.100 -0.214 0.000 0.621 405 G HN 0.666 nan 8.290 nan 0.000 0.524 406 E N -0.167 119.890 120.200 -0.239 0.000 2.366 406 E HA 0.472 4.823 4.350 0.000 0.000 0.266 406 E C -0.614 175.810 176.600 -0.293 0.000 1.051 406 E CA -0.458 55.819 56.400 -0.205 0.000 0.884 406 E CB 0.517 30.154 29.700 -0.104 0.000 1.006 406 E HN 0.355 nan 8.360 nan 0.000 0.417 407 Y N 0.162 120.407 120.300 -0.091 0.000 2.320 407 Y HA 0.436 4.987 4.550 0.000 0.000 0.334 407 Y C 0.790 176.589 175.900 -0.167 0.000 1.055 407 Y CA -0.397 57.630 58.100 -0.121 0.000 1.143 407 Y CB 1.835 40.215 38.460 -0.132 0.000 1.193 407 Y HN 0.489 nan 8.280 nan 0.000 0.477 408 G N 3.457 112.251 108.800 -0.010 0.000 2.452 408 G HA2 0.602 4.562 3.960 0.000 0.000 0.324 408 G HA3 0.602 4.562 3.960 0.000 0.000 0.324 408 G C -1.956 172.850 174.900 -0.156 0.000 1.214 408 G CA -0.742 44.294 45.100 -0.107 0.000 0.947 408 G HN 0.633 nan 8.290 nan 0.000 0.478 409 L N 2.063 123.101 121.223 -0.307 0.000 2.343 409 L HA 0.759 5.099 4.340 0.000 0.000 0.278 409 L C 0.135 176.951 176.870 -0.089 0.000 0.996 409 L CA -0.799 53.866 54.840 -0.293 0.000 0.831 409 L CB 1.565 43.222 42.059 -0.669 0.000 1.232 409 L HN 0.622 nan 8.230 nan 0.000 0.413 410 A N 3.385 126.210 122.820 0.009 0.000 2.304 410 A HA 0.790 5.110 4.320 0.000 0.000 0.323 410 A C -0.485 177.162 177.584 0.105 0.000 1.195 410 A CA -0.313 51.773 52.037 0.081 0.000 0.826 410 A CB 1.268 20.312 19.000 0.073 0.000 1.184 410 A HN 0.681 nan 8.150 nan 0.000 0.496 411 S N 1.595 117.377 115.700 0.136 0.000 2.549 411 S HA 0.806 5.276 4.470 0.000 0.000 0.280 411 S C -0.832 173.833 174.600 0.109 0.000 1.109 411 S CA -0.563 57.715 58.200 0.131 0.000 0.905 411 S CB 1.408 64.706 63.200 0.164 0.000 1.081 411 S HN 1.276 nan 8.310 nan 0.000 0.477 412 I N 2.109 122.739 120.570 0.101 0.000 2.586 412 I HA 0.463 4.633 4.170 0.000 0.000 0.288 412 I C -0.341 175.839 176.117 0.105 0.000 1.147 412 I CA -0.688 60.665 61.300 0.088 0.000 1.047 412 I CB 1.132 39.177 38.000 0.075 0.000 1.244 412 I HN 1.212 nan 8.210 nan 0.000 0.429 413 C N 5.582 124.959 119.300 0.129 0.000 2.595 413 C HA 0.671 5.131 4.460 0.000 0.000 0.384 413 C C -0.195 174.853 174.990 0.096 0.000 1.289 413 C CA -0.319 58.806 59.018 0.178 0.000 2.372 413 C CB 0.386 28.337 27.740 0.352 0.000 2.593 413 C HN 0.885 nan 8.230 nan 0.000 0.639 414 N N 0.435 119.167 118.700 0.052 0.000 2.277 414 N HA 0.411 5.151 4.740 0.000 0.000 0.286 414 N C -0.328 175.078 175.510 -0.173 0.000 1.140 414 N CA -0.271 52.740 53.050 -0.066 0.000 0.799 414 N CB 1.709 40.189 38.487 -0.011 0.000 1.596 414 N HN 1.102 nan 8.380 nan 0.000 0.473 415 G N -0.916 107.721 108.800 -0.272 0.000 2.321 415 G HA2 0.338 4.298 3.960 0.000 0.000 0.237 415 G HA3 0.338 4.298 3.960 0.000 0.000 0.237 415 G C 1.171 176.044 174.900 -0.046 0.000 1.282 415 G CA 0.559 45.508 45.100 -0.251 0.000 0.886 415 G HN 1.425 nan 8.290 nan 0.000 0.528 416 G N 0.305 109.143 108.800 0.063 0.000 2.179 416 G HA2 0.234 4.194 3.960 0.000 0.000 0.220 416 G HA3 0.234 4.194 3.960 0.000 0.000 0.220 416 G C 1.312 176.300 174.900 0.147 0.000 0.990 416 G CA 0.837 46.045 45.100 0.180 0.000 0.646 416 G HN 2.664 nan 8.290 nan 0.000 0.517 417 G N -1.176 107.733 108.800 0.183 0.000 2.134 417 G HA2 0.327 4.287 3.960 0.000 0.000 0.209 417 G HA3 0.327 4.287 3.960 0.000 0.000 0.209 417 G C 1.107 176.101 174.900 0.157 0.000 0.993 417 G CA 0.858 46.080 45.100 0.202 0.000 0.669 417 G HN 2.009 nan 8.290 nan 0.000 0.519 418 G N -0.888 107.992 108.800 0.134 0.000 2.511 418 G HA2 1.010 4.970 3.960 0.000 0.000 0.316 418 G HA3 1.010 4.970 3.960 0.000 0.000 0.316 418 G C -0.156 174.824 174.900 0.134 0.000 1.210 418 G CA 0.074 45.239 45.100 0.110 0.000 0.969 418 G HN 1.693 nan 8.290 nan 0.000 0.492 419 A N -0.582 122.310 122.820 0.120 0.000 2.604 419 A HA 0.785 5.105 4.320 0.000 0.000 0.295 419 A C -0.495 177.153 177.584 0.107 0.000 1.067 419 A CA -0.494 51.617 52.037 0.122 0.000 0.683 419 A CB 1.458 20.545 19.000 0.145 0.000 1.281 419 A HN 0.941 nan 8.150 nan 0.000 0.407 420 S N -0.427 115.333 115.700 0.100 0.000 2.568 420 S HA 0.902 5.372 4.470 0.000 0.000 0.302 420 S C -0.195 174.472 174.600 0.111 0.000 1.082 420 S CA 0.051 58.311 58.200 0.100 0.000 1.009 420 S CB 1.770 65.014 63.200 0.074 0.000 1.069 420 S HN 1.860 nan 8.310 nan 0.000 0.500 421 A N 2.127 125.023 122.820 0.127 0.000 2.539 421 A HA 0.890 5.211 4.320 0.000 0.000 0.296 421 A C -1.155 176.519 177.584 0.151 0.000 1.073 421 A CA -0.653 51.459 52.037 0.125 0.000 0.700 421 A CB 1.626 20.699 19.000 0.122 0.000 1.296 421 A HN 0.796 nan 8.150 nan 0.000 0.405 422 M N 1.645 121.318 119.600 0.120 0.000 2.378 422 M HA 0.630 5.110 4.480 0.000 0.000 0.289 422 M C -2.316 174.028 176.300 0.075 0.000 1.136 422 M CA -0.836 54.551 55.300 0.146 0.000 0.917 422 M CB 1.905 34.579 32.600 0.123 0.000 1.669 422 M HN 0.743 nan 8.290 nan 0.000 0.461 423 L N 6.886 128.157 121.223 0.079 0.000 2.313 423 L HA 0.765 5.105 4.340 0.000 0.000 0.283 423 L C -1.236 175.681 176.870 0.078 0.000 1.013 423 L CA -0.394 54.463 54.840 0.029 0.000 0.816 423 L CB 1.432 43.480 42.059 -0.019 0.000 1.236 423 L HN 0.705 nan 8.230 nan 0.000 0.419 424 I N 1.326 121.936 120.570 0.067 0.000 2.846 424 I HA 0.628 4.799 4.170 0.000 0.000 0.307 424 I C -1.277 174.870 176.117 0.050 0.000 1.053 424 I CA -0.725 60.608 61.300 0.056 0.000 1.050 424 I CB 2.116 40.123 38.000 0.010 0.000 1.239 424 I HN 0.757 nan 8.210 nan 0.000 0.439 425 Q N 3.285 123.063 119.800 -0.037 0.000 2.321 425 Q HA 0.357 4.698 4.340 0.000 0.000 0.270 425 Q C -1.160 174.727 176.000 -0.190 0.000 1.032 425 Q CA -0.959 54.706 55.803 -0.229 0.000 0.784 425 Q CB 2.181 30.655 28.738 -0.440 0.000 1.264 425 Q HN 0.645 nan 8.270 nan 0.000 0.448 426 K N 3.345 123.622 120.400 -0.205 0.000 2.412 426 K HA 0.227 4.547 4.320 0.000 0.000 0.281 426 K C -0.829 175.679 176.600 -0.152 0.000 1.027 426 K CA 0.180 56.372 56.287 -0.159 0.000 0.989 426 K CB 0.269 32.680 32.500 -0.148 0.000 0.935 426 K HN 0.552 nan 8.250 nan 0.000 0.475 427 L N 0.000 121.152 121.223 -0.118 0.000 2.949 427 L HA 0.000 4.340 4.340 0.000 0.000 0.249 427 L CA 0.000 54.782 54.840 -0.098 0.000 0.813 427 L CB 0.000 42.012 42.059 -0.078 0.000 0.961 427 L HN 0.000 nan 8.230 nan 0.000 0.502