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 1kzq_1_A DATA FIRST_RESID 3 DATA SEQUENCE PLVANQVVTc PDKKSTAAVI LTPTENHFTL KcPKTALTEP PTLAYSPNRQ DATA SEQUENCE IcPAGTTSSc TSKAVTLSSL IPEAEDSWWT GDSASLDTAG IKLTVPIEKF DATA SEQUENCE PVTTQTFVVG cIKGDDAQSc MVTVTVQARA SSVVNNVARc SYGADSTLGP DATA SEQUENCE VKLSAEGPTT MTLVcGKDGV KVPQDNNQYc SGTTLTGcNE KSFKDILPKL DATA SEQUENCE TENPWQGNAS SDKGATLTIK KEAFPAESKS VIIGcTGGSP EKHHcTVKLE DATA SEQUENCE FAG 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.271 177.300 -0.048 0.000 1.155 3 P CA 0.000 63.076 63.100 -0.040 0.000 0.800 3 P CB 0.000 31.679 31.700 -0.035 0.000 0.726 4 L N 0.996 122.196 121.223 -0.040 0.000 2.331 4 L HA 0.590 4.930 4.340 0.001 0.000 0.278 4 L C -0.678 176.169 176.870 -0.039 0.000 1.106 4 L CA -0.189 54.627 54.840 -0.040 0.000 0.824 4 L CB 0.768 42.810 42.059 -0.029 0.000 1.142 4 L HN 0.235 nan 8.230 nan 0.000 0.443 5 V N 4.543 124.429 119.914 -0.045 0.000 2.841 5 V HA 0.710 4.830 4.120 0.001 0.000 0.310 5 V C 0.057 176.149 176.094 -0.004 0.000 1.090 5 V CA -0.771 61.512 62.300 -0.027 0.000 0.930 5 V CB 1.544 33.344 31.823 -0.038 0.000 1.014 5 V HN 0.998 nan 8.190 nan 0.000 0.425 6 A N 2.696 125.529 122.820 0.022 0.000 2.462 6 A HA 0.470 4.790 4.320 0.001 0.000 0.243 6 A C 0.127 177.769 177.584 0.097 0.000 1.076 6 A CA 0.138 52.202 52.037 0.045 0.000 0.773 6 A CB -0.071 18.953 19.000 0.039 0.000 1.010 6 A HN 0.852 nan 8.150 nan 0.000 0.493 7 N N 1.267 120.039 118.700 0.120 0.000 2.438 7 N HA 0.232 4.972 4.740 0.001 0.000 0.282 7 N C -0.855 174.738 175.510 0.138 0.000 1.037 7 N CA -0.065 53.109 53.050 0.207 0.000 0.942 7 N CB 0.853 39.465 38.487 0.208 0.000 1.136 7 N HN 0.600 nan 8.380 nan 0.000 0.481 8 Q N 1.994 121.887 119.800 0.154 0.000 2.430 8 Q HA 0.380 4.721 4.340 0.001 0.000 0.245 8 Q C -0.863 175.242 176.000 0.175 0.000 1.021 8 Q CA -0.656 55.243 55.803 0.161 0.000 0.867 8 Q CB 1.268 30.119 28.738 0.187 0.000 1.210 8 Q HN 0.322 nan 8.270 nan 0.000 0.487 9 V N 3.269 123.246 119.914 0.105 0.000 2.417 9 V HA 0.381 4.502 4.120 0.001 0.000 0.291 9 V C -0.149 175.991 176.094 0.076 0.000 1.024 9 V CA -0.791 61.534 62.300 0.041 0.000 0.861 9 V CB 1.759 33.587 31.823 0.009 0.000 0.985 9 V HN 0.413 nan 8.190 nan 0.000 0.436 10 V N 3.743 123.704 119.914 0.079 0.000 2.384 10 V HA 0.386 4.506 4.120 0.001 0.000 0.287 10 V C 0.289 176.407 176.094 0.040 0.000 1.020 10 V CA -0.236 62.127 62.300 0.106 0.000 0.850 10 V CB 1.984 33.934 31.823 0.213 0.000 0.987 10 V HN 0.940 nan 8.190 nan 0.000 0.436 11 T N 4.329 118.902 114.554 0.033 0.000 2.832 11 T HA 0.198 4.548 4.350 0.001 0.000 0.313 11 T C 0.073 174.789 174.700 0.026 0.000 1.035 11 T CA -0.187 61.923 62.100 0.017 0.000 0.950 11 T CB 0.169 69.044 68.868 0.012 0.000 0.984 11 T HN 0.701 nan 8.240 nan 0.000 0.486 12 c N 7.459 126.077 118.600 0.029 0.000 2.648 12 c HA 0.292 4.863 4.570 0.001 0.000 0.419 12 c C -1.157 172.948 174.090 0.023 0.000 1.352 12 c CA -1.005 55.345 56.329 0.034 0.000 1.816 12 c CB -0.323 42.210 42.510 0.039 0.000 2.598 12 c HN 0.633 nan 8.230 nan 0.000 0.598 13 P HA 0.181 nan 4.420 nan 0.000 0.280 13 P C -0.904 176.407 177.300 0.017 0.000 1.272 13 P CA -0.193 62.918 63.100 0.018 0.000 0.819 13 P CB 0.770 32.480 31.700 0.017 0.000 1.122 14 D N 0.416 120.824 120.400 0.014 0.000 2.713 14 D HA 0.159 4.800 4.640 0.001 0.000 0.229 14 D C -0.230 176.078 176.300 0.013 0.000 1.136 14 D CA -0.026 53.983 54.000 0.013 0.000 1.010 14 D CB -0.835 39.972 40.800 0.011 0.000 1.084 14 D HN 0.321 nan 8.370 nan 0.000 0.495 15 K N -0.490 119.920 120.400 0.015 0.000 2.660 15 K HA 0.214 4.535 4.320 0.001 0.000 0.285 15 K C -0.878 175.732 176.600 0.016 0.000 0.997 15 K CA -1.188 55.108 56.287 0.014 0.000 0.861 15 K CB 0.682 33.190 32.500 0.012 0.000 1.469 15 K HN -0.140 nan 8.250 nan 0.000 0.395 16 K N 1.725 122.134 120.400 0.015 0.000 2.491 16 K HA 0.075 4.396 4.320 0.001 0.000 0.279 16 K C -0.985 175.626 176.600 0.017 0.000 1.026 16 K CA 0.904 57.201 56.287 0.016 0.000 1.070 16 K CB 0.137 32.645 32.500 0.013 0.000 0.887 16 K HN 0.761 nan 8.250 nan 0.000 0.481 17 S N 1.390 117.102 115.700 0.020 0.000 2.595 17 S HA 0.463 4.933 4.470 0.001 0.000 0.270 17 S C -0.980 173.634 174.600 0.023 0.000 1.145 17 S CA -0.993 57.219 58.200 0.020 0.000 0.825 17 S CB 1.640 64.853 63.200 0.023 0.000 1.107 17 S HN 0.705 nan 8.310 nan 0.000 0.461 18 T N -1.875 112.691 114.554 0.020 0.000 2.868 18 T HA 0.951 5.301 4.350 0.001 0.000 0.306 18 T C -0.535 174.175 174.700 0.017 0.000 1.224 18 T CA -0.405 61.706 62.100 0.018 0.000 1.012 18 T CB 1.251 70.125 68.868 0.009 0.000 1.221 18 T HN 2.133 nan 8.240 nan 0.000 0.499 19 A N 0.492 123.319 122.820 0.012 0.000 2.599 19 A HA 1.012 5.333 4.320 0.001 0.000 0.290 19 A C -1.182 176.387 177.584 -0.025 0.000 1.101 19 A CA -0.675 51.367 52.037 0.007 0.000 0.674 19 A CB 1.149 20.170 19.000 0.035 0.000 1.277 19 A HN 1.951 nan 8.150 nan 0.000 0.419 20 A N -0.165 122.631 122.820 -0.038 0.000 2.414 20 A HA 0.795 5.116 4.320 0.001 0.000 0.306 20 A C -1.286 176.239 177.584 -0.099 0.000 1.054 20 A CA -0.532 51.453 52.037 -0.086 0.000 0.724 20 A CB 1.596 20.555 19.000 -0.068 0.000 1.267 20 A HN 1.624 nan 8.150 nan 0.000 0.418 21 V N 2.318 122.121 119.914 -0.185 0.000 2.789 21 V HA 0.535 4.655 4.120 0.001 0.000 0.311 21 V C -0.859 175.126 176.094 -0.183 0.000 1.073 21 V CA -0.302 61.888 62.300 -0.183 0.000 0.921 21 V CB 1.991 33.614 31.823 -0.333 0.000 1.009 21 V HN 0.763 nan 8.190 nan 0.000 0.426 22 I N 4.839 125.352 120.570 -0.094 0.000 2.439 22 I HA 0.431 4.602 4.170 0.001 0.000 0.285 22 I C -0.739 175.376 176.117 -0.004 0.000 1.021 22 I CA -0.408 60.857 61.300 -0.058 0.000 1.091 22 I CB 1.724 39.709 38.000 -0.025 0.000 1.242 22 I HN 0.306 nan 8.210 nan 0.000 0.439 23 L N 6.302 127.546 121.223 0.035 0.000 2.292 23 L HA 0.539 4.880 4.340 0.001 0.000 0.284 23 L C 0.431 177.461 176.870 0.266 0.000 1.065 23 L CA -0.153 54.778 54.840 0.152 0.000 0.806 23 L CB 1.433 43.585 42.059 0.155 0.000 1.175 23 L HN 0.663 nan 8.230 nan 0.000 0.431 24 T N -0.964 113.676 114.554 0.143 0.000 2.838 24 T HA 0.446 4.797 4.350 0.001 0.000 0.292 24 T C -2.281 172.172 174.700 -0.412 0.000 1.113 24 T CA -1.667 60.324 62.100 -0.183 0.000 1.008 24 T CB 2.084 70.864 68.868 -0.147 0.000 1.259 24 T HN 0.295 nan 8.240 nan 0.000 0.520 25 P HA -0.043 nan 4.420 nan 0.000 0.222 25 P C 1.378 178.556 177.300 -0.203 0.000 1.147 25 P CA 1.236 64.007 63.100 -0.549 0.000 0.790 25 P CB -0.330 31.044 31.700 -0.544 0.000 0.780 26 T N -4.141 110.317 114.554 -0.160 0.000 3.057 26 T HA 0.136 4.486 4.350 0.001 0.000 0.254 26 T C 0.708 175.388 174.700 -0.033 0.000 1.094 26 T CA 0.177 62.227 62.100 -0.083 0.000 1.088 26 T CB -0.172 68.649 68.868 -0.079 0.000 0.934 26 T HN 0.092 nan 8.240 nan 0.000 0.497 27 E N 2.151 122.345 120.200 -0.010 0.000 2.923 27 E HA 0.184 4.535 4.350 0.001 0.000 0.266 27 E C -0.497 176.168 176.600 0.109 0.000 1.157 27 E CA -0.390 56.038 56.400 0.046 0.000 0.795 27 E CB 0.546 30.268 29.700 0.037 0.000 1.454 27 E HN 0.394 nan 8.360 nan 0.000 0.386 28 N N 1.287 120.074 118.700 0.144 0.000 2.273 28 N HA -0.025 4.715 4.740 0.001 0.000 0.231 28 N C -0.391 175.233 175.510 0.191 0.000 1.134 28 N CA -0.119 53.065 53.050 0.223 0.000 0.856 28 N CB 0.241 38.891 38.487 0.272 0.000 1.068 28 N HN 0.371 nan 8.380 nan 0.000 0.510 29 H N -0.157 118.956 119.070 0.073 0.000 2.547 29 H HA 0.341 4.897 4.556 0.001 0.000 0.342 29 H C -1.688 173.742 175.328 0.170 0.000 1.048 29 H CA -0.773 55.320 56.048 0.075 0.000 1.204 29 H CB 1.385 31.170 29.762 0.037 0.000 1.493 29 H HN 0.046 nan 8.280 nan 0.000 0.511 30 F N 3.585 123.353 119.950 -0.304 0.000 2.540 30 F HA 0.412 4.940 4.527 0.002 0.000 0.317 30 F C -1.239 174.392 175.800 -0.281 0.000 1.104 30 F CA -0.395 57.484 58.000 -0.202 0.000 0.913 30 F CB 2.151 41.109 39.000 -0.069 0.000 1.170 30 F HN 0.310 nan 8.300 nan 0.000 0.450 31 T N 7.260 121.309 114.554 -0.843 0.000 2.841 31 T HA 0.538 4.888 4.350 0.001 0.000 0.285 31 T C -1.560 172.580 174.700 -0.934 0.000 0.991 31 T CA -0.422 61.215 62.100 -0.773 0.000 0.966 31 T CB 1.390 70.052 68.868 -0.344 0.000 0.962 31 T HN 0.643 nan 8.240 nan 0.000 0.438 32 L N 3.684 124.444 121.223 -0.772 0.000 2.313 32 L HA 0.650 4.990 4.340 0.001 0.000 0.283 32 L C -0.755 176.012 176.870 -0.172 0.000 1.013 32 L CA -0.217 54.385 54.840 -0.397 0.000 0.816 32 L CB 0.794 42.736 42.059 -0.195 0.000 1.236 32 L HN 0.464 nan 8.230 nan 0.000 0.419 33 K N 4.661 125.007 120.400 -0.090 0.000 2.270 33 K HA 0.662 4.983 4.320 0.001 0.000 0.255 33 K C -1.326 175.264 176.600 -0.016 0.000 0.936 33 K CA -0.675 55.582 56.287 -0.050 0.000 0.809 33 K CB 1.771 34.246 32.500 -0.041 0.000 1.131 33 K HN 0.582 nan 8.250 nan 0.000 0.427 34 c N 2.549 121.142 118.600 -0.012 0.000 2.562 34 c HA 0.528 5.099 4.570 0.001 0.000 0.332 34 c C -2.220 171.870 174.090 0.000 0.000 1.201 34 c CA -1.824 54.506 56.329 0.001 0.000 1.803 34 c CB 1.236 43.747 42.510 0.003 0.000 2.328 34 c HN 0.621 nan 8.230 nan 0.000 0.500 35 P HA 0.140 nan 4.420 nan 0.000 0.271 35 P C -0.790 176.511 177.300 0.002 0.000 1.233 35 P CA -0.142 62.961 63.100 0.005 0.000 0.789 35 P CB 0.363 32.068 31.700 0.008 0.000 0.951 36 K N 0.874 121.275 120.400 0.001 0.000 2.448 36 K HA 0.128 4.448 4.320 0.001 0.000 0.278 36 K C 0.844 177.445 176.600 0.002 0.000 1.009 36 K CA 1.142 57.428 56.287 -0.000 0.000 0.995 36 K CB -0.447 32.053 32.500 -0.000 0.000 0.917 36 K HN 0.819 nan 8.250 nan 0.000 0.481 37 T N -2.375 112.180 114.554 0.002 0.000 6.412 37 T HA -0.252 4.099 4.350 0.001 0.000 0.279 37 T C 0.238 174.943 174.700 0.009 0.000 2.177 37 T CA 0.674 62.778 62.100 0.006 0.000 3.599 37 T CB -1.739 67.132 68.868 0.006 0.000 1.259 37 T HN 0.774 nan 8.240 nan 0.000 1.146 38 A N 1.093 123.918 122.820 0.008 0.000 2.304 38 A HA 0.768 5.089 4.320 0.001 0.000 0.271 38 A C 0.505 178.098 177.584 0.015 0.000 1.091 38 A CA -0.599 51.446 52.037 0.012 0.000 0.812 38 A CB 0.452 19.459 19.000 0.013 0.000 1.056 38 A HN 0.645 nan 8.150 nan 0.000 0.489 39 L N 0.494 121.730 121.223 0.022 0.000 2.358 39 L HA 0.486 4.827 4.340 0.001 0.000 0.268 39 L C 1.014 177.901 176.870 0.028 0.000 1.032 39 L CA -0.776 54.083 54.840 0.030 0.000 0.805 39 L CB 1.825 43.908 42.059 0.040 0.000 1.253 39 L HN 0.917 nan 8.230 nan 0.000 0.452 40 T N -1.830 112.741 114.554 0.028 0.000 2.849 40 T HA 0.370 4.721 4.350 0.001 0.000 0.284 40 T C -0.366 174.354 174.700 0.033 0.000 1.004 40 T CA -0.657 61.458 62.100 0.025 0.000 1.021 40 T CB 1.794 70.663 68.868 0.002 0.000 1.013 40 T HN 0.505 nan 8.240 nan 0.000 0.527 41 E N 1.567 121.792 120.200 0.041 0.000 2.216 41 E HA 0.485 4.836 4.350 0.001 0.000 0.260 41 E C -2.938 173.690 176.600 0.048 0.000 0.880 41 E CA -2.543 53.881 56.400 0.040 0.000 0.765 41 E CB 1.448 31.176 29.700 0.046 0.000 1.174 41 E HN 0.359 nan 8.360 nan 0.000 0.417 42 P HA 0.135 nan 4.420 nan 0.000 0.272 42 P C -2.192 175.113 177.300 0.009 0.000 1.230 42 P CA -1.229 61.875 63.100 0.006 0.000 0.788 42 P CB 0.567 32.258 31.700 -0.015 0.000 0.949 43 P HA -0.167 nan 4.420 nan 0.000 0.218 43 P C 1.240 178.608 177.300 0.115 0.000 1.148 43 P CA 1.828 64.962 63.100 0.055 0.000 0.822 43 P CB -0.552 31.162 31.700 0.023 0.000 0.784 44 T N -3.188 111.388 114.554 0.037 0.000 3.072 44 T HA -0.080 4.271 4.350 0.001 0.000 0.266 44 T C 1.621 176.336 174.700 0.025 0.000 1.127 44 T CA 0.316 62.449 62.100 0.056 0.000 1.107 44 T CB -1.062 67.776 68.868 -0.049 0.000 0.910 44 T HN -0.060 nan 8.240 nan 0.000 0.513 45 L N 1.724 122.908 121.223 -0.065 0.000 2.129 45 L HA 0.154 4.494 4.340 0.001 0.000 0.212 45 L C 2.507 179.231 176.870 -0.242 0.000 1.087 45 L CA 1.713 56.409 54.840 -0.241 0.000 0.757 45 L CB -0.979 40.956 42.059 -0.206 0.000 0.896 45 L HN 0.368 nan 8.230 nan 0.000 0.434 46 A N -2.481 120.274 122.820 -0.108 0.000 2.238 46 A HA 0.057 4.378 4.320 0.001 0.000 0.208 46 A C -0.211 177.144 177.584 -0.381 0.000 1.177 46 A CA 0.035 51.929 52.037 -0.237 0.000 0.804 46 A CB -0.686 18.143 19.000 -0.284 0.000 0.823 46 A HN 0.447 nan 8.150 nan 0.000 0.482 47 Y N 0.032 120.254 120.300 -0.130 0.000 2.464 47 Y HA 0.436 4.986 4.550 0.000 0.000 0.326 47 Y C 0.772 176.611 175.900 -0.101 0.000 0.969 47 Y CA -0.708 57.334 58.100 -0.095 0.000 1.270 47 Y CB 1.113 39.527 38.460 -0.077 0.000 1.103 47 Y HN 0.095 nan 8.280 nan 0.000 0.491 48 S N 4.440 120.152 115.700 0.020 0.000 2.579 48 S HA 0.213 4.684 4.470 0.001 0.000 0.275 48 S C -1.308 173.318 174.600 0.043 0.000 1.345 48 S CA -0.957 57.252 58.200 0.014 0.000 1.031 48 S CB 0.569 63.781 63.200 0.020 0.000 0.892 48 S HN 0.619 nan 8.310 nan 0.000 0.529 49 P HA 0.276 nan 4.420 nan 0.000 0.274 49 P C -0.715 176.578 177.300 -0.012 0.000 1.352 49 P CA -0.071 63.035 63.100 0.010 0.000 0.947 49 P CB 0.089 31.796 31.700 0.012 0.000 1.437 50 N N 1.194 119.880 118.700 -0.023 0.000 2.818 50 N HA 0.177 4.917 4.740 0.001 0.000 0.301 50 N C -0.010 175.453 175.510 -0.078 0.000 1.821 50 N CA -0.274 52.748 53.050 -0.047 0.000 0.930 50 N CB 0.862 39.325 38.487 -0.041 0.000 1.263 50 N HN 0.157 nan 8.380 nan 0.000 0.487 51 R N 0.494 120.912 120.500 -0.136 0.000 2.641 51 R HA 0.239 4.580 4.340 0.001 0.000 0.269 51 R C 0.289 176.456 176.300 -0.222 0.000 1.074 51 R CA 0.234 56.188 56.100 -0.244 0.000 1.133 51 R CB 0.896 30.871 30.300 -0.541 0.000 1.029 51 R HN 0.258 nan 8.270 nan 0.000 0.488 52 Q N 1.271 120.941 119.800 -0.217 0.000 2.458 52 Q HA 0.597 4.938 4.340 0.001 0.000 0.282 52 Q C -0.558 175.344 176.000 -0.164 0.000 1.106 52 Q CA -0.852 54.858 55.803 -0.154 0.000 0.814 52 Q CB 2.609 31.292 28.738 -0.091 0.000 1.425 52 Q HN 0.553 nan 8.270 nan 0.000 0.437 53 I N -3.323 117.187 120.570 -0.101 0.000 3.145 53 I HA 0.691 4.862 4.170 0.001 0.000 0.313 53 I C -0.892 175.253 176.117 0.046 0.000 1.122 53 I CA -1.109 60.176 61.300 -0.024 0.000 0.987 53 I CB 1.850 39.772 38.000 -0.131 0.000 1.236 53 I HN 0.537 nan 8.210 nan 0.000 0.453 54 c N 2.259 120.941 118.600 0.137 0.000 2.364 54 c HA 0.580 5.151 4.570 0.001 0.000 0.356 54 c C -2.190 171.991 174.090 0.152 0.000 1.201 54 c CA -0.765 55.634 56.329 0.116 0.000 2.227 54 c CB 0.920 43.494 42.510 0.107 0.000 2.387 54 c HN 0.568 nan 8.230 nan 0.000 0.546 55 P HA 0.226 nan 4.420 nan 0.000 0.272 55 P C -0.707 176.658 177.300 0.109 0.000 1.230 55 P CA 0.084 63.247 63.100 0.105 0.000 0.788 55 P CB 0.389 32.128 31.700 0.065 0.000 0.949 56 A N 1.884 124.768 122.820 0.106 0.000 2.531 56 A HA 0.413 4.733 4.320 0.001 0.000 0.236 56 A C 1.502 179.115 177.584 0.047 0.000 1.062 56 A CA 0.907 52.987 52.037 0.071 0.000 0.760 56 A CB -1.469 17.568 19.000 0.061 0.000 0.995 56 A HN 0.863 nan 8.150 nan 0.000 0.501 57 G N 1.357 110.175 108.800 0.031 0.000 2.195 57 G HA2 -0.207 3.754 3.960 0.001 0.000 0.246 57 G HA3 -0.207 3.754 3.960 0.001 0.000 0.246 57 G C 0.486 175.401 174.900 0.026 0.000 0.984 57 G CA 0.407 45.521 45.100 0.024 0.000 0.633 57 G HN 1.235 nan 8.290 nan 0.000 0.525 58 T N 1.734 116.309 114.554 0.036 0.000 2.888 58 T HA 0.425 4.775 4.350 0.001 0.000 0.301 58 T C 1.742 176.459 174.700 0.029 0.000 1.001 58 T CA 1.139 63.261 62.100 0.036 0.000 1.147 58 T CB 1.305 70.203 68.868 0.050 0.000 0.931 58 T HN 0.713 nan 8.240 nan 0.000 0.541 59 T N -0.547 114.021 114.554 0.024 0.000 3.087 59 T HA 0.021 4.371 4.350 0.001 0.000 0.237 59 T C 2.219 176.933 174.700 0.022 0.000 0.990 59 T CA 0.419 62.532 62.100 0.021 0.000 1.160 59 T CB -0.231 68.646 68.868 0.016 0.000 0.923 59 T HN 0.541 nan 8.240 nan 0.000 0.442 60 S N 1.760 117.473 115.700 0.022 0.000 2.452 60 S HA 0.408 4.878 4.470 0.001 0.000 0.225 60 S C 0.923 175.538 174.600 0.025 0.000 1.057 60 S CA 0.351 58.564 58.200 0.021 0.000 0.949 60 S CB -0.247 62.963 63.200 0.017 0.000 0.836 60 S HN 0.966 nan 8.310 nan 0.000 0.518 61 S N -0.403 115.312 115.700 0.025 0.000 2.615 61 S HA 0.430 4.900 4.470 0.001 0.000 0.268 61 S C -0.461 174.154 174.600 0.026 0.000 1.146 61 S CA -0.451 57.765 58.200 0.027 0.000 0.818 61 S CB 0.823 64.036 63.200 0.021 0.000 1.111 61 S HN 1.112 nan 8.310 nan 0.000 0.465 62 c N -0.268 118.347 118.600 0.026 0.000 2.859 62 c HA 0.550 5.121 4.570 0.001 0.000 0.256 62 c C 0.650 174.749 174.090 0.014 0.000 1.660 62 c CA -0.344 55.999 56.329 0.023 0.000 1.755 62 c CB -1.810 40.720 42.510 0.033 0.000 3.127 62 c HN 0.843 nan 8.230 nan 0.000 0.494 63 T N 3.046 117.606 114.554 0.010 0.000 2.819 63 T HA 0.211 4.562 4.350 0.001 0.000 0.282 63 T C 1.168 175.867 174.700 -0.001 0.000 1.013 63 T CA 2.063 64.165 62.100 0.002 0.000 1.159 63 T CB 0.126 68.995 68.868 0.001 0.000 1.007 63 T HN 1.919 nan 8.240 nan 0.000 0.514 64 S N 1.116 116.812 115.700 -0.006 0.000 3.261 64 S HA -0.244 4.226 4.470 0.001 0.000 0.287 64 S C 0.448 175.045 174.600 -0.005 0.000 1.281 64 S CA 1.584 59.779 58.200 -0.009 0.000 1.053 64 S CB -1.834 61.362 63.200 -0.008 0.000 1.251 64 S HN 0.897 nan 8.310 nan 0.000 0.659 65 K N 0.315 120.715 120.400 -0.000 0.000 2.533 65 K HA 0.570 4.890 4.320 0.001 0.000 0.202 65 K C 0.551 177.154 176.600 0.006 0.000 1.096 65 K CA 0.225 56.515 56.287 0.004 0.000 1.056 65 K CB 1.289 33.796 32.500 0.011 0.000 0.890 65 K HN 0.593 nan 8.250 nan 0.000 0.552 66 A N 1.519 124.338 122.820 -0.001 0.000 2.483 66 A HA 0.363 4.684 4.320 0.001 0.000 0.238 66 A C 0.442 178.019 177.584 -0.012 0.000 1.070 66 A CA -0.257 51.778 52.037 -0.004 0.000 0.770 66 A CB 0.193 19.182 19.000 -0.018 0.000 1.008 66 A HN 0.103 nan 8.150 nan 0.000 0.497 67 V N -0.550 119.356 119.914 -0.014 0.000 3.155 67 V HA 0.913 5.033 4.120 0.001 0.000 0.313 67 V C 0.158 176.223 176.094 -0.048 0.000 1.162 67 V CA -0.147 62.140 62.300 -0.022 0.000 1.048 67 V CB 1.340 33.160 31.823 -0.005 0.000 1.092 67 V HN 1.260 nan 8.190 nan 0.000 0.447 68 T N -0.667 113.857 114.554 -0.051 0.000 2.934 68 T HA 0.505 4.856 4.350 0.001 0.000 0.283 68 T C 0.693 175.346 174.700 -0.080 0.000 1.005 68 T CA -0.046 62.014 62.100 -0.066 0.000 1.041 68 T CB 1.551 70.383 68.868 -0.060 0.000 1.042 68 T HN 0.931 nan 8.240 nan 0.000 0.505 69 L N 1.989 123.164 121.223 -0.079 0.000 2.141 69 L HA 0.013 4.354 4.340 0.001 0.000 0.209 69 L C 2.640 179.442 176.870 -0.113 0.000 1.094 69 L CA 2.309 57.079 54.840 -0.117 0.000 0.763 69 L CB -1.071 40.975 42.059 -0.022 0.000 0.908 69 L HN 0.944 nan 8.230 nan 0.000 0.437 70 S N -1.507 114.120 115.700 -0.121 0.000 2.442 70 S HA -0.161 4.310 4.470 0.001 0.000 0.236 70 S C 2.034 176.590 174.600 -0.074 0.000 1.007 70 S CA 0.988 59.108 58.200 -0.132 0.000 0.965 70 S CB -1.088 62.028 63.200 -0.141 0.000 0.773 70 S HN 0.667 nan 8.310 nan 0.000 0.504 71 S N 1.386 117.054 115.700 -0.054 0.000 2.474 71 S HA 0.155 4.626 4.470 0.001 0.000 0.235 71 S C 1.641 176.236 174.600 -0.008 0.000 0.997 71 S CA 0.627 58.811 58.200 -0.027 0.000 0.949 71 S CB -0.563 62.625 63.200 -0.020 0.000 0.766 71 S HN 0.576 nan 8.310 nan 0.000 0.517 72 L N -0.416 120.803 121.223 -0.008 0.000 2.362 72 L HA 0.498 4.839 4.340 0.001 0.000 0.204 72 L C 0.324 177.214 176.870 0.033 0.000 1.060 72 L CA 0.424 55.281 54.840 0.029 0.000 0.827 72 L CB 0.103 42.198 42.059 0.060 0.000 1.027 72 L HN 0.223 nan 8.230 nan 0.000 0.474 73 I N 1.629 122.201 120.570 0.003 0.000 2.502 73 I HA 0.175 4.346 4.170 0.001 0.000 0.276 73 I C -1.478 174.610 176.117 -0.048 0.000 1.057 73 I CA -1.516 59.792 61.300 0.015 0.000 1.163 73 I CB 1.747 39.780 38.000 0.056 0.000 1.288 73 I HN -0.149 nan 8.210 nan 0.000 0.479 74 P HA -0.233 nan 4.420 nan 0.000 0.217 74 P C 0.930 178.185 177.300 -0.075 0.000 1.148 74 P CA 1.522 64.596 63.100 -0.042 0.000 0.834 74 P CB 0.382 32.079 31.700 -0.006 0.000 0.783 75 E N -0.813 119.357 120.200 -0.049 0.000 2.476 75 E HA 0.226 4.577 4.350 0.001 0.000 0.191 75 E C 0.564 176.966 176.600 -0.330 0.000 1.064 75 E CA -0.471 55.899 56.400 -0.051 0.000 0.866 75 E CB 0.017 29.791 29.700 0.124 0.000 0.952 75 E HN 0.181 nan 8.360 nan 0.000 0.492 76 A N 1.437 123.853 122.820 -0.673 0.000 2.483 76 A HA 0.080 4.400 4.320 0.001 0.000 0.238 76 A C 0.169 177.106 177.584 -1.078 0.000 1.070 76 A CA 0.283 51.390 52.037 -1.551 0.000 0.770 76 A CB 0.401 18.824 19.000 -0.961 0.000 1.008 76 A HN 0.054 nan 8.150 nan 0.000 0.497 77 E N 0.378 119.721 120.200 -1.428 0.000 2.343 77 E HA 0.150 4.500 4.350 0.001 0.000 0.270 77 E C -0.124 176.273 176.600 -0.339 0.000 0.895 77 E CA -0.489 55.539 56.400 -0.619 0.000 0.767 77 E CB 1.721 31.206 29.700 -0.359 0.000 1.248 77 E HN 0.762 nan 8.360 nan 0.000 0.440 78 D N 0.716 121.077 120.400 -0.065 0.000 2.218 78 D HA -0.162 4.479 4.640 0.001 0.000 0.204 78 D C 1.465 177.901 176.300 0.226 0.000 0.976 78 D CA 1.787 55.870 54.000 0.139 0.000 0.853 78 D CB 0.301 41.150 40.800 0.081 0.000 0.939 78 D HN 0.329 nan 8.370 nan 0.000 0.481 79 S N -0.993 114.803 115.700 0.159 0.000 2.500 79 S HA -0.141 4.330 4.470 0.001 0.000 0.239 79 S C 1.461 176.265 174.600 0.341 0.000 0.989 79 S CA 0.237 58.572 58.200 0.226 0.000 0.951 79 S CB -0.735 62.582 63.200 0.195 0.000 0.759 79 S HN 0.371 nan 8.310 nan 0.000 0.523 80 W N 0.974 122.274 121.300 0.000 0.000 2.595 80 W HA 0.346 5.006 4.660 0.000 0.000 0.257 80 W C 0.144 176.563 176.519 -0.165 0.000 1.267 80 W CA -1.467 55.789 57.345 -0.150 0.000 1.300 80 W CB -0.939 28.321 29.460 -0.333 0.000 1.120 80 W HN 0.305 nan 8.180 nan 0.000 0.618 81 W N 0.505 121.941 121.300 0.226 0.000 2.570 81 W HA 0.470 5.131 4.660 0.001 0.000 0.337 81 W C 0.347 176.917 176.519 0.086 0.000 1.067 81 W CA -0.632 56.793 57.345 0.133 0.000 1.229 81 W CB 1.037 30.548 29.460 0.086 0.000 1.355 81 W HN -0.461 nan 8.180 nan 0.000 0.555 82 T N -0.134 114.617 114.554 0.327 0.000 2.909 82 T HA 0.879 5.230 4.350 0.001 0.000 0.299 82 T C -0.222 174.552 174.700 0.122 0.000 1.073 82 T CA -0.306 61.902 62.100 0.181 0.000 0.999 82 T CB 1.638 70.587 68.868 0.135 0.000 1.098 82 T HN 1.456 nan 8.240 nan 0.000 0.477 83 G N 2.050 110.882 108.800 0.053 0.000 2.525 83 G HA2 0.387 4.348 3.960 0.001 0.000 0.685 83 G HA3 0.387 4.348 3.960 0.001 0.000 0.685 83 G C -1.469 173.390 174.900 -0.068 0.000 1.285 83 G CA -0.166 44.932 45.100 -0.004 0.000 0.849 83 G HN 1.385 nan 8.290 nan 0.000 0.653 84 D N -1.766 118.569 120.400 -0.109 0.000 2.636 84 D HA 0.666 5.307 4.640 0.001 0.000 0.275 84 D C 1.370 177.539 176.300 -0.218 0.000 1.130 84 D CA 0.224 54.098 54.000 -0.211 0.000 1.031 84 D CB 0.767 41.445 40.800 -0.204 0.000 1.451 84 D HN 1.060 nan 8.370 nan 0.000 0.505 85 S N -1.313 114.187 115.700 -0.334 0.000 2.547 85 S HA 0.023 4.493 4.470 0.001 0.000 0.235 85 S C 1.665 176.192 174.600 -0.120 0.000 0.980 85 S CA 0.593 58.658 58.200 -0.226 0.000 0.941 85 S CB -0.649 62.389 63.200 -0.270 0.000 0.763 85 S HN 0.649 nan 8.310 nan 0.000 0.532 86 A N 1.596 124.349 122.820 -0.110 0.000 2.030 86 A HA 0.275 4.596 4.320 0.001 0.000 0.215 86 A C 1.768 179.324 177.584 -0.046 0.000 1.164 86 A CA 0.741 52.741 52.037 -0.062 0.000 0.697 86 A CB -0.227 18.741 19.000 -0.053 0.000 0.827 86 A HN 0.848 nan 8.150 nan 0.000 0.457 87 S N -0.823 114.846 115.700 -0.051 0.000 2.617 87 S HA 0.435 4.906 4.470 0.001 0.000 0.237 87 S C 0.649 175.227 174.600 -0.037 0.000 1.142 87 S CA -0.388 57.790 58.200 -0.036 0.000 1.167 87 S CB -0.429 62.753 63.200 -0.029 0.000 1.068 87 S HN 0.291 nan 8.310 nan 0.000 0.470 88 L N 1.441 122.639 121.223 -0.041 0.000 2.275 88 L HA -0.037 4.304 4.340 0.001 0.000 0.215 88 L C 2.209 179.061 176.870 -0.029 0.000 1.119 88 L CA 1.385 56.201 54.840 -0.039 0.000 0.790 88 L CB -0.327 41.711 42.059 -0.035 0.000 0.919 88 L HN 0.574 nan 8.230 nan 0.000 0.443 89 D N -1.703 118.684 120.400 -0.022 0.000 2.348 89 D HA -0.085 4.555 4.640 0.001 0.000 0.211 89 D C 1.513 177.804 176.300 -0.016 0.000 0.998 89 D CA 1.312 55.302 54.000 -0.016 0.000 0.873 89 D CB 0.103 40.897 40.800 -0.010 0.000 0.925 89 D HN 0.355 nan 8.370 nan 0.000 0.524 90 T N -2.302 112.241 114.554 -0.018 0.000 3.311 90 T HA 0.428 4.779 4.350 0.001 0.000 0.239 90 T C 2.167 176.857 174.700 -0.017 0.000 0.976 90 T CA 0.742 62.833 62.100 -0.014 0.000 1.283 90 T CB -0.410 68.452 68.868 -0.011 0.000 1.113 90 T HN 0.054 nan 8.240 nan 0.000 0.392 91 A N 1.768 124.577 122.820 -0.018 0.000 1.897 91 A HA 0.554 4.875 4.320 0.001 0.000 0.215 91 A C 1.823 179.388 177.584 -0.031 0.000 1.181 91 A CA 1.371 53.399 52.037 -0.015 0.000 0.620 91 A CB -1.498 17.495 19.000 -0.010 0.000 0.821 91 A HN 1.644 nan 8.150 nan 0.000 0.443 92 G N -1.221 107.554 108.800 -0.041 0.000 2.645 92 G HA2 -0.112 3.849 3.960 0.001 0.000 0.239 92 G HA3 -0.112 3.849 3.960 0.001 0.000 0.239 92 G C -0.357 174.511 174.900 -0.054 0.000 1.331 92 G CA -0.044 45.020 45.100 -0.060 0.000 0.890 92 G HN 0.572 nan 8.290 nan 0.000 0.572 93 I N 0.985 121.515 120.570 -0.068 0.000 2.404 93 I HA 0.476 4.647 4.170 0.001 0.000 0.293 93 I C 0.453 176.555 176.117 -0.025 0.000 0.992 93 I CA -0.463 60.837 61.300 0.000 0.000 1.149 93 I CB 1.375 39.395 38.000 0.033 0.000 1.315 93 I HN 0.504 nan 8.210 nan 0.000 0.446 94 K N 5.508 125.951 120.400 0.071 0.000 2.324 94 K HA 0.634 4.955 4.320 0.001 0.000 0.253 94 K C -1.227 175.442 176.600 0.114 0.000 0.932 94 K CA -0.882 55.383 56.287 -0.036 0.000 0.799 94 K CB 2.911 35.388 32.500 -0.038 0.000 1.154 94 K HN 0.269 nan 8.250 nan 0.000 0.425 95 L N 1.391 122.598 121.223 -0.026 0.000 2.356 95 L HA 0.472 4.812 4.340 0.001 0.000 0.277 95 L C -1.214 175.601 176.870 -0.091 0.000 0.996 95 L CA 0.182 54.928 54.840 -0.157 0.000 0.822 95 L CB 2.137 44.024 42.059 -0.287 0.000 1.256 95 L HN 0.554 nan 8.230 nan 0.000 0.413 96 T N 4.572 119.062 114.554 -0.106 0.000 2.847 96 T HA 0.489 4.840 4.350 0.001 0.000 0.291 96 T C -0.798 173.650 174.700 -0.421 0.000 0.998 96 T CA -0.359 61.689 62.100 -0.086 0.000 0.967 96 T CB 1.344 70.219 68.868 0.013 0.000 0.954 96 T HN 0.322 nan 8.240 nan 0.000 0.441 97 V N 6.595 126.218 119.914 -0.486 0.000 2.364 97 V HA 0.293 4.413 4.120 0.001 0.000 0.272 97 V C -2.139 173.504 176.094 -0.751 0.000 1.036 97 V CA -2.167 59.543 62.300 -0.984 0.000 0.880 97 V CB 0.926 32.106 31.823 -1.072 0.000 0.991 97 V HN 0.654 nan 8.190 nan 0.000 0.460 98 P HA 0.154 nan 4.420 nan 0.000 0.265 98 P C 1.172 178.420 177.300 -0.087 0.000 1.193 98 P CA 0.194 63.044 63.100 -0.417 0.000 0.765 98 P CB 0.614 32.068 31.700 -0.411 0.000 0.823 99 I N 2.558 123.170 120.570 0.071 0.000 2.194 99 I HA -0.259 3.912 4.170 0.001 0.000 0.246 99 I C 2.026 178.254 176.117 0.185 0.000 1.093 99 I CA 1.629 63.037 61.300 0.180 0.000 1.355 99 I CB -0.416 37.599 38.000 0.025 0.000 1.046 99 I HN 0.512 nan 8.210 nan 0.000 0.413 100 E N 1.816 122.066 120.200 0.085 0.000 2.494 100 E HA -0.101 4.250 4.350 0.001 0.000 0.193 100 E C 0.795 177.459 176.600 0.107 0.000 1.074 100 E CA 0.502 56.950 56.400 0.080 0.000 0.867 100 E CB 0.012 29.738 29.700 0.043 0.000 0.924 100 E HN 0.495 nan 8.360 nan 0.000 0.502 101 K N 0.413 120.879 120.400 0.110 0.000 2.506 101 K HA 0.215 4.536 4.320 0.001 0.000 0.204 101 K C -0.569 176.093 176.600 0.103 0.000 1.045 101 K CA -0.492 55.867 56.287 0.121 0.000 1.074 101 K CB 0.334 32.937 32.500 0.172 0.000 0.842 101 K HN -0.081 nan 8.250 nan 0.000 0.514 102 F N 3.579 123.532 119.950 0.006 0.000 2.553 102 F HA 0.055 4.582 4.527 0.001 0.000 0.356 102 F C -1.407 174.432 175.800 0.066 0.000 1.142 102 F CA -1.716 56.300 58.000 0.025 0.000 1.322 102 F CB 0.135 39.128 39.000 -0.013 0.000 1.126 102 F HN 0.021 nan 8.300 nan 0.000 0.599 103 P HA 0.011 nan 4.420 nan 0.000 0.272 103 P C 0.671 178.050 177.300 0.133 0.000 1.230 103 P CA -0.126 63.061 63.100 0.144 0.000 0.788 103 P CB 1.025 32.798 31.700 0.122 0.000 0.949 104 V N 0.380 120.352 119.914 0.097 0.000 2.407 104 V HA -0.103 4.017 4.120 0.001 0.000 0.248 104 V C 1.528 177.665 176.094 0.071 0.000 1.055 104 V CA 2.517 64.862 62.300 0.074 0.000 1.049 104 V CB -1.187 30.673 31.823 0.060 0.000 0.662 104 V HN 0.822 nan 8.190 nan 0.000 0.455 105 T N -3.442 111.161 114.554 0.082 0.000 2.916 105 T HA 0.387 4.738 4.350 0.001 0.000 0.292 105 T C -0.249 174.512 174.700 0.101 0.000 1.055 105 T CA -0.483 61.669 62.100 0.086 0.000 1.009 105 T CB 1.569 70.487 68.868 0.083 0.000 1.118 105 T HN 0.046 nan 8.240 nan 0.000 0.497 106 T N 3.411 118.027 114.554 0.103 0.000 2.928 106 T HA 0.239 4.589 4.350 0.001 0.000 0.305 106 T C -0.166 174.595 174.700 0.101 0.000 1.035 106 T CA -0.175 61.989 62.100 0.107 0.000 1.145 106 T CB 0.201 69.127 68.868 0.097 0.000 0.963 106 T HN 0.509 nan 8.240 nan 0.000 0.545 107 Q N 1.816 121.684 119.800 0.113 0.000 2.377 107 Q HA 0.584 4.925 4.340 0.001 0.000 0.271 107 Q C -0.595 175.479 176.000 0.123 0.000 1.077 107 Q CA -0.638 55.242 55.803 0.127 0.000 0.820 107 Q CB 2.464 31.297 28.738 0.158 0.000 1.347 107 Q HN 0.623 nan 8.270 nan 0.000 0.444 108 T N 2.104 116.736 114.554 0.129 0.000 2.912 108 T HA 0.788 5.139 4.350 0.001 0.000 0.299 108 T C -0.824 173.978 174.700 0.171 0.000 1.052 108 T CA -0.531 61.603 62.100 0.057 0.000 0.996 108 T CB 0.724 69.596 68.868 0.007 0.000 1.070 108 T HN 0.494 nan 8.240 nan 0.000 0.465 109 F N -0.164 119.798 119.950 0.020 0.000 2.789 109 F HA 0.920 5.447 4.527 0.001 0.000 0.319 109 F C -1.942 173.874 175.800 0.027 0.000 1.168 109 F CA -1.311 56.711 58.000 0.036 0.000 0.934 109 F CB 0.832 39.874 39.000 0.071 0.000 1.375 109 F HN 0.345 nan 8.300 nan 0.000 0.480 110 V N 1.844 121.934 119.914 0.293 0.000 2.709 110 V HA 0.799 4.920 4.120 0.001 0.000 0.308 110 V C -0.825 175.449 176.094 0.299 0.000 1.062 110 V CA -0.500 61.890 62.300 0.149 0.000 0.901 110 V CB 1.727 33.604 31.823 0.090 0.000 1.003 110 V HN 1.086 nan 8.190 nan 0.000 0.425 111 V N 0.996 121.059 119.914 0.248 0.000 3.049 111 V HA 1.142 5.263 4.120 0.001 0.000 0.309 111 V C -0.113 176.101 176.094 0.199 0.000 1.148 111 V CA 0.177 62.639 62.300 0.270 0.000 0.990 111 V CB 1.563 33.639 31.823 0.420 0.000 1.039 111 V HN 1.243 nan 8.190 nan 0.000 0.430 112 G N 0.050 108.941 108.800 0.151 0.000 2.578 112 G HA2 0.601 4.561 3.960 0.001 0.000 0.302 112 G HA3 0.601 4.561 3.960 0.001 0.000 0.302 112 G C -1.455 173.495 174.900 0.083 0.000 1.243 112 G CA 0.014 45.186 45.100 0.120 0.000 0.843 112 G HN 1.203 nan 8.290 nan 0.000 0.486 113 c N -0.108 118.530 118.600 0.063 0.000 2.547 113 c HA 0.831 5.401 4.570 0.001 0.000 0.313 113 c C -0.336 173.775 174.090 0.036 0.000 1.191 113 c CA -0.435 55.920 56.329 0.044 0.000 1.474 113 c CB 0.297 42.829 42.510 0.036 0.000 2.081 113 c HN 0.578 nan 8.230 nan 0.000 0.476 114 I N 2.019 122.607 120.570 0.030 0.000 2.619 114 I HA 0.424 4.595 4.170 0.001 0.000 0.292 114 I C -0.231 175.898 176.117 0.021 0.000 1.100 114 I CA -0.367 60.948 61.300 0.025 0.000 1.043 114 I CB 1.973 39.987 38.000 0.024 0.000 1.239 114 I HN 0.623 nan 8.210 nan 0.000 0.420 115 K N 4.241 124.651 120.400 0.017 0.000 2.800 115 K HA 0.407 4.728 4.320 0.001 0.000 0.185 115 K C 0.615 177.222 176.600 0.013 0.000 1.082 115 K CA 0.241 56.537 56.287 0.015 0.000 0.978 115 K CB 0.373 32.880 32.500 0.013 0.000 1.364 115 K HN 0.975 nan 8.250 nan 0.000 0.592 116 G N 1.379 110.186 108.800 0.013 0.000 2.205 116 G HA2 -0.236 3.725 3.960 0.001 0.000 0.261 116 G HA3 -0.236 3.725 3.960 0.001 0.000 0.261 116 G C -0.313 174.593 174.900 0.010 0.000 0.980 116 G CA 0.454 45.560 45.100 0.010 0.000 0.632 116 G HN 0.576 nan 8.290 nan 0.000 0.533 117 D N -0.341 120.065 120.400 0.011 0.000 2.478 117 D HA 0.465 5.106 4.640 0.001 0.000 0.240 117 D C 0.592 176.900 176.300 0.012 0.000 1.364 117 D CA -0.537 53.469 54.000 0.010 0.000 0.987 117 D CB 0.899 41.705 40.800 0.010 0.000 1.328 117 D HN -0.124 nan 8.370 nan 0.000 0.584 118 D N 2.217 122.624 120.400 0.012 0.000 2.221 118 D HA -0.098 4.543 4.640 0.001 0.000 0.204 118 D C 1.780 178.088 176.300 0.014 0.000 0.982 118 D CA 1.185 55.194 54.000 0.014 0.000 0.857 118 D CB 0.192 41.000 40.800 0.013 0.000 0.934 118 D HN 0.523 nan 8.370 nan 0.000 0.475 119 A N -0.220 122.607 122.820 0.012 0.000 2.168 119 A HA -0.076 4.244 4.320 0.001 0.000 0.215 119 A C 1.468 179.060 177.584 0.012 0.000 1.152 119 A CA 0.885 52.929 52.037 0.011 0.000 0.716 119 A CB 0.122 19.128 19.000 0.009 0.000 0.794 119 A HN 0.031 nan 8.150 nan 0.000 0.465 120 Q N 0.370 120.179 119.800 0.014 0.000 2.155 120 Q HA 0.143 4.484 4.340 0.001 0.000 0.273 120 Q C -0.053 175.958 176.000 0.018 0.000 0.857 120 Q CA 0.158 55.970 55.803 0.014 0.000 1.116 120 Q CB 0.321 29.066 28.738 0.013 0.000 1.209 120 Q HN 0.660 nan 8.270 nan 0.000 0.460 121 S N -0.583 115.129 115.700 0.020 0.000 2.585 121 S HA 0.285 4.756 4.470 0.001 0.000 0.273 121 S C 0.304 174.921 174.600 0.029 0.000 1.339 121 S CA -0.705 57.510 58.200 0.026 0.000 1.028 121 S CB 1.638 64.855 63.200 0.028 0.000 0.906 121 S HN 0.372 nan 8.310 nan 0.000 0.528 122 c N 5.818 124.439 118.600 0.035 0.000 2.281 122 c HA 0.705 5.275 4.570 0.001 0.000 0.323 122 c C -0.658 173.464 174.090 0.053 0.000 1.270 122 c CA -0.760 55.593 56.329 0.041 0.000 1.559 122 c CB -0.815 41.721 42.510 0.042 0.000 2.239 122 c HN 0.880 nan 8.230 nan 0.000 0.488 123 M N 6.589 126.218 119.600 0.048 0.000 2.321 123 M HA 0.438 4.918 4.480 0.001 0.000 0.315 123 M C -0.660 175.667 176.300 0.046 0.000 1.052 123 M CA -0.483 54.850 55.300 0.055 0.000 0.936 123 M CB 1.609 34.234 32.600 0.042 0.000 1.639 123 M HN 0.381 nan 8.290 nan 0.000 0.433 124 V N 2.579 122.528 119.914 0.059 0.000 2.398 124 V HA 0.404 4.525 4.120 0.001 0.000 0.286 124 V C 0.280 176.317 176.094 -0.094 0.000 1.026 124 V CA -0.501 61.804 62.300 0.009 0.000 0.868 124 V CB 1.707 33.583 31.823 0.088 0.000 0.982 124 V HN 0.843 nan 8.190 nan 0.000 0.443 125 T N 4.924 119.393 114.554 -0.140 0.000 2.743 125 T HA 0.452 4.802 4.350 0.001 0.000 0.293 125 T C -0.172 174.308 174.700 -0.366 0.000 0.945 125 T CA -0.163 61.812 62.100 -0.208 0.000 1.030 125 T CB 1.055 69.847 68.868 -0.127 0.000 0.912 125 T HN 0.375 nan 8.240 nan 0.000 0.483 126 V N 4.553 124.094 119.914 -0.622 0.000 2.384 126 V HA 0.406 4.527 4.120 0.001 0.000 0.287 126 V C 0.428 176.146 176.094 -0.627 0.000 1.020 126 V CA -0.694 61.119 62.300 -0.811 0.000 0.850 126 V CB 1.706 32.705 31.823 -1.374 0.000 0.987 126 V HN 0.891 nan 8.190 nan 0.000 0.436 127 T N 4.532 118.883 114.554 -0.339 0.000 2.824 127 T HA 0.550 4.901 4.350 0.001 0.000 0.280 127 T C -0.329 174.331 174.700 -0.067 0.000 0.995 127 T CA -0.339 61.666 62.100 -0.157 0.000 1.009 127 T CB 1.638 70.458 68.868 -0.079 0.000 0.955 127 T HN 0.343 nan 8.240 nan 0.000 0.452 128 V N 4.187 124.122 119.914 0.036 0.000 2.334 128 V HA 0.332 4.452 4.120 0.001 0.000 0.281 128 V C 0.340 176.550 176.094 0.194 0.000 1.016 128 V CA -0.864 61.515 62.300 0.131 0.000 0.832 128 V CB 1.277 33.168 31.823 0.113 0.000 0.999 128 V HN 0.840 nan 8.190 nan 0.000 0.439 129 Q N 3.223 123.174 119.800 0.250 0.000 2.364 129 Q HA 0.478 4.819 4.340 0.001 0.000 0.267 129 Q C 0.494 176.627 176.000 0.222 0.000 0.999 129 Q CA -0.193 55.715 55.803 0.175 0.000 0.886 129 Q CB 1.031 29.810 28.738 0.068 0.000 1.243 129 Q HN 0.927 nan 8.270 nan 0.000 0.415 130 A N 4.212 127.108 122.820 0.127 0.000 2.531 130 A HA 0.072 4.393 4.320 0.001 0.000 0.236 130 A C -0.108 177.512 177.584 0.059 0.000 1.062 130 A CA -0.080 52.021 52.037 0.106 0.000 0.760 130 A CB 0.073 19.106 19.000 0.056 0.000 0.995 130 A HN 0.926 nan 8.150 nan 0.000 0.501 131 R N 1.864 122.416 120.500 0.086 0.000 2.758 131 R HA 0.351 4.692 4.340 0.001 0.000 0.263 131 R C 0.408 176.675 176.300 -0.054 0.000 1.010 131 R CA 0.121 56.232 56.100 0.018 0.000 1.114 131 R CB 0.092 30.430 30.300 0.064 0.000 0.985 131 R HN 0.829 nan 8.270 nan 0.000 0.439 132 A N 2.787 125.550 122.820 -0.095 0.000 2.492 132 A HA 0.122 4.443 4.320 0.001 0.000 0.236 132 A C 0.016 177.546 177.584 -0.090 0.000 1.078 132 A CA -0.165 51.808 52.037 -0.107 0.000 0.773 132 A CB 0.138 19.072 19.000 -0.110 0.000 1.023 132 A HN 0.821 nan 8.150 nan 0.000 0.504 133 S N 0.400 116.034 115.700 -0.109 0.000 2.563 133 S HA 0.408 4.878 4.470 0.001 0.000 0.284 133 S C 0.587 175.153 174.600 -0.057 0.000 1.331 133 S CA 0.405 58.546 58.200 -0.098 0.000 1.047 133 S CB 0.115 63.252 63.200 -0.105 0.000 0.859 133 S HN 1.442 nan 8.310 nan 0.000 0.514 134 S N 0.559 116.236 115.700 -0.038 0.000 2.625 134 S HA 0.707 5.178 4.470 0.001 0.000 0.271 134 S C -1.338 173.258 174.600 -0.005 0.000 1.161 134 S CA -0.911 57.277 58.200 -0.020 0.000 0.820 134 S CB 1.147 64.338 63.200 -0.014 0.000 1.137 134 S HN 0.409 nan 8.310 nan 0.000 0.470 135 V N 1.217 121.131 119.914 -0.000 0.000 2.487 135 V HA 0.737 4.857 4.120 0.001 0.000 0.298 135 V C -1.032 175.067 176.094 0.009 0.000 1.028 135 V CA -0.532 61.773 62.300 0.009 0.000 0.860 135 V CB 1.381 33.209 31.823 0.008 0.000 0.991 135 V HN 0.838 nan 8.190 nan 0.000 0.427 136 V N 4.620 124.543 119.914 0.015 0.000 2.569 136 V HA 0.491 4.612 4.120 0.001 0.000 0.301 136 V C 0.099 176.204 176.094 0.018 0.000 1.044 136 V CA -0.894 61.415 62.300 0.015 0.000 0.874 136 V CB 1.845 33.678 31.823 0.016 0.000 1.002 136 V HN 0.968 nan 8.190 nan 0.000 0.424 137 N N 4.191 122.899 118.700 0.015 0.000 2.727 137 N HA -0.208 4.532 4.740 0.001 0.000 0.249 137 N C 0.576 176.098 175.510 0.019 0.000 1.048 137 N CA 1.089 54.149 53.050 0.015 0.000 0.714 137 N CB -0.865 37.632 38.487 0.017 0.000 0.959 137 N HN 0.920 nan 8.380 nan 0.000 0.544 138 N N -2.521 116.190 118.700 0.018 0.000 2.753 138 N HA -0.175 4.566 4.740 0.001 0.000 0.251 138 N C -0.864 174.667 175.510 0.036 0.000 1.097 138 N CA 1.165 54.228 53.050 0.023 0.000 0.786 138 N CB -0.923 37.576 38.487 0.020 0.000 1.137 138 N HN 0.329 nan 8.380 nan 0.000 0.566 139 V N 0.352 120.288 119.914 0.038 0.000 2.333 139 V HA 0.667 4.787 4.120 0.001 0.000 0.274 139 V C 0.559 176.682 176.094 0.047 0.000 1.028 139 V CA -0.599 61.731 62.300 0.051 0.000 0.851 139 V CB 1.275 33.126 31.823 0.046 0.000 1.000 139 V HN 0.302 nan 8.190 nan 0.000 0.456 140 A N 6.821 129.679 122.820 0.062 0.000 2.279 140 A HA 0.630 4.951 4.320 0.001 0.000 0.306 140 A C 0.257 177.869 177.584 0.046 0.000 1.300 140 A CA -0.462 51.605 52.037 0.051 0.000 0.925 140 A CB 0.136 19.175 19.000 0.065 0.000 1.152 140 A HN 0.813 nan 8.150 nan 0.000 0.544 141 R N 1.791 122.302 120.500 0.019 0.000 2.338 141 R HA 0.446 4.787 4.340 0.001 0.000 0.317 141 R C -1.234 175.038 176.300 -0.048 0.000 0.968 141 R CA -0.349 55.752 56.100 0.003 0.000 0.849 141 R CB 1.501 31.804 30.300 0.004 0.000 1.128 141 R HN 0.707 nan 8.270 nan 0.000 0.448 142 c N 2.099 120.650 118.600 -0.082 0.000 2.341 142 c HA 0.575 5.146 4.570 0.001 0.000 0.338 142 c C 0.568 174.340 174.090 -0.530 0.000 1.257 142 c CA -0.438 55.748 56.329 -0.238 0.000 1.883 142 c CB 1.062 43.478 42.510 -0.157 0.000 2.334 142 c HN 0.921 nan 8.230 nan 0.000 0.524 143 S N 1.378 116.689 115.700 -0.648 0.000 2.671 143 S HA 0.695 5.166 4.470 0.001 0.000 0.299 143 S C -0.980 173.067 174.600 -0.922 0.000 1.116 143 S CA -0.556 57.210 58.200 -0.723 0.000 0.912 143 S CB 0.844 63.885 63.200 -0.264 0.000 1.130 143 S HN 0.682 nan 8.310 nan 0.000 0.501 144 Y N -0.425 119.901 120.300 0.045 0.000 2.719 144 Y HA 0.414 4.965 4.550 0.001 0.000 0.251 144 Y C 1.898 177.836 175.900 0.064 0.000 1.159 144 Y CA -0.688 57.457 58.100 0.075 0.000 1.166 144 Y CB 0.133 38.665 38.460 0.120 0.000 1.219 144 Y HN 0.850 nan 8.280 nan 0.000 0.551 145 G N 0.737 109.559 108.800 0.037 0.000 2.509 145 G HA2 0.244 4.205 3.960 0.001 0.000 0.218 145 G HA3 0.244 4.205 3.960 0.001 0.000 0.218 145 G C 0.523 175.279 174.900 -0.239 0.000 1.124 145 G CA 0.916 46.007 45.100 -0.016 0.000 0.776 145 G HN 0.417 nan 8.290 nan 0.000 0.547 146 A N -0.822 121.757 122.820 -0.402 0.000 2.586 146 A HA 0.536 4.857 4.320 0.001 0.000 0.290 146 A C -1.583 175.734 177.584 -0.445 0.000 1.086 146 A CA -0.727 50.885 52.037 -0.708 0.000 0.665 146 A CB 0.635 19.430 19.000 -0.342 0.000 1.279 146 A HN -0.013 nan 8.150 nan 0.000 0.423 147 D N 1.533 121.743 120.400 -0.318 0.000 2.399 147 D HA 0.468 5.109 4.640 0.001 0.000 0.241 147 D C 0.381 176.656 176.300 -0.042 0.000 1.133 147 D CA 1.155 55.134 54.000 -0.035 0.000 0.890 147 D CB 1.056 41.867 40.800 0.019 0.000 1.201 147 D HN 0.760 nan 8.370 nan 0.000 0.432 148 S N -0.078 115.630 115.700 0.012 0.000 2.588 148 S HA 0.711 5.182 4.470 0.001 0.000 0.275 148 S C -0.705 173.906 174.600 0.019 0.000 1.130 148 S CA -0.831 57.362 58.200 -0.013 0.000 0.855 148 S CB 2.144 65.315 63.200 -0.049 0.000 1.116 148 S HN 0.239 nan 8.310 nan 0.000 0.472 149 T N 1.769 116.326 114.554 0.005 0.000 2.881 149 T HA 0.628 4.978 4.350 0.001 0.000 0.290 149 T C -0.954 173.748 174.700 0.004 0.000 1.000 149 T CA -0.553 61.557 62.100 0.016 0.000 0.978 149 T CB 0.853 69.731 68.868 0.017 0.000 0.997 149 T HN 0.607 nan 8.240 nan 0.000 0.443 150 L N 1.973 123.202 121.223 0.011 0.000 2.341 150 L HA 0.880 5.220 4.340 0.001 0.000 0.267 150 L C 0.711 177.585 176.870 0.006 0.000 1.009 150 L CA -0.655 54.188 54.840 0.005 0.000 0.819 150 L CB 1.951 44.015 42.059 0.009 0.000 1.323 150 L HN 0.984 nan 8.230 nan 0.000 0.425 151 G N 1.721 110.520 108.800 -0.002 0.000 2.483 151 G HA2 -0.062 3.899 3.960 0.001 0.000 0.521 151 G HA3 -0.062 3.899 3.960 0.001 0.000 0.521 151 G C -2.942 171.951 174.900 -0.012 0.000 1.278 151 G CA -0.900 44.195 45.100 -0.008 0.000 0.965 151 G HN 0.534 nan 8.290 nan 0.000 0.504 152 P HA 0.475 nan 4.420 nan 0.000 0.271 152 P C -0.303 176.975 177.300 -0.036 0.000 1.216 152 P CA -0.165 62.915 63.100 -0.033 0.000 0.776 152 P CB 1.367 33.043 31.700 -0.040 0.000 0.881 153 V N 4.504 124.388 119.914 -0.050 0.000 2.320 153 V HA 0.147 4.268 4.120 0.001 0.000 0.265 153 V C 0.768 176.818 176.094 -0.074 0.000 1.048 153 V CA -0.390 61.884 62.300 -0.043 0.000 0.865 153 V CB 0.159 31.965 31.823 -0.028 0.000 1.043 153 V HN 0.474 nan 8.190 nan 0.000 0.474 154 K N 6.046 126.417 120.400 -0.048 0.000 2.276 154 K HA 0.589 4.910 4.320 0.001 0.000 0.285 154 K C -0.748 175.854 176.600 0.004 0.000 1.062 154 K CA -0.192 56.071 56.287 -0.041 0.000 0.918 154 K CB 1.086 33.570 32.500 -0.027 0.000 1.055 154 K HN 0.513 nan 8.250 nan 0.000 0.477 155 L N 1.765 123.024 121.223 0.060 0.000 2.330 155 L HA 0.527 4.867 4.340 0.001 0.000 0.271 155 L C 0.031 177.050 176.870 0.249 0.000 1.013 155 L CA -0.689 54.279 54.840 0.214 0.000 0.816 155 L CB 1.919 44.211 42.059 0.389 0.000 1.287 155 L HN 0.785 nan 8.230 nan 0.000 0.435 156 S N -0.342 115.340 115.700 -0.030 0.000 2.552 156 S HA 0.506 4.976 4.470 0.001 0.000 0.272 156 S C 0.179 174.083 174.600 -1.159 0.000 1.150 156 S CA -0.161 57.618 58.200 -0.702 0.000 0.849 156 S CB 1.555 64.560 63.200 -0.325 0.000 1.113 156 S HN 0.714 nan 8.310 nan 0.000 0.458 157 A N 1.083 122.934 122.820 -1.615 0.000 1.948 157 A HA -0.121 4.200 4.320 0.001 0.000 0.220 157 A C 1.831 179.206 177.584 -0.349 0.000 1.177 157 A CA 2.040 53.579 52.037 -0.830 0.000 0.636 157 A CB -1.090 17.623 19.000 -0.477 0.000 0.815 157 A HN 0.991 nan 8.150 nan 0.000 0.449 158 E N -0.783 119.236 120.200 -0.301 0.000 2.409 158 E HA 0.221 4.572 4.350 0.001 0.000 0.198 158 E C 0.711 177.238 176.600 -0.122 0.000 1.024 158 E CA 0.423 56.725 56.400 -0.163 0.000 0.861 158 E CB -0.281 29.339 29.700 -0.134 0.000 0.788 158 E HN 0.855 nan 8.360 nan 0.000 0.521 159 G N 1.622 110.335 108.800 -0.144 0.000 2.712 159 G HA2 -0.153 3.808 3.960 0.001 0.000 0.686 159 G HA3 -0.153 3.808 3.960 0.001 0.000 0.686 159 G C -2.699 172.170 174.900 -0.052 0.000 1.181 159 G CA -0.440 44.620 45.100 -0.067 0.000 0.762 159 G HN 0.102 nan 8.290 nan 0.000 0.641 160 P HA 0.305 nan 4.420 nan 0.000 0.272 160 P C 0.759 178.099 177.300 0.067 0.000 1.223 160 P CA 0.590 63.700 63.100 0.016 0.000 0.784 160 P CB 1.058 32.770 31.700 0.019 0.000 0.923 161 T N -2.758 111.855 114.554 0.098 0.000 3.132 161 T HA 0.221 4.571 4.350 0.001 0.000 0.274 161 T C 0.410 175.179 174.700 0.115 0.000 1.011 161 T CA -0.190 62.043 62.100 0.221 0.000 0.899 161 T CB -0.272 68.723 68.868 0.210 0.000 1.089 161 T HN 0.542 nan 8.240 nan 0.000 0.543 162 T N 1.811 116.398 114.554 0.055 0.000 2.864 162 T HA 0.740 5.091 4.350 0.001 0.000 0.299 162 T C -1.740 172.959 174.700 -0.002 0.000 1.166 162 T CA -0.749 61.347 62.100 -0.007 0.000 1.007 162 T CB 1.668 70.524 68.868 -0.020 0.000 1.219 162 T HN 0.532 nan 8.240 nan 0.000 0.506 163 M N 0.496 120.078 119.600 -0.030 0.000 2.682 163 M HA 0.754 5.234 4.480 0.001 0.000 0.272 163 M C -1.350 174.972 176.300 0.038 0.000 1.232 163 M CA -0.427 54.879 55.300 0.009 0.000 0.849 163 M CB 1.424 34.034 32.600 0.017 0.000 1.695 163 M HN 0.362 nan 8.290 nan 0.000 0.481 164 T N 1.979 116.589 114.554 0.094 0.000 2.876 164 T HA 0.781 5.132 4.350 0.001 0.000 0.289 164 T C -1.691 173.130 174.700 0.202 0.000 1.014 164 T CA -0.521 61.676 62.100 0.162 0.000 0.986 164 T CB 1.604 70.543 68.868 0.117 0.000 1.021 164 T HN 0.825 nan 8.240 nan 0.000 0.458 165 L N 3.967 125.366 121.223 0.293 0.000 2.298 165 L HA 0.687 5.028 4.340 0.001 0.000 0.284 165 L C -1.137 175.818 176.870 0.141 0.000 1.013 165 L CA -0.470 54.502 54.840 0.221 0.000 0.824 165 L CB 1.141 43.354 42.059 0.256 0.000 1.221 165 L HN 0.451 nan 8.230 nan 0.000 0.418 166 V N 5.752 125.728 119.914 0.104 0.000 2.293 166 V HA 0.158 4.279 4.120 0.001 0.000 0.275 166 V C 0.641 176.788 176.094 0.088 0.000 1.021 166 V CA -0.347 62.004 62.300 0.084 0.000 0.815 166 V CB 0.765 32.630 31.823 0.069 0.000 1.025 166 V HN 1.036 nan 8.190 nan 0.000 0.448 167 c N 3.069 121.730 118.600 0.102 0.000 2.563 167 c HA 0.519 5.089 4.570 0.001 0.000 0.268 167 c C 1.472 175.687 174.090 0.209 0.000 1.365 167 c CA 0.332 56.766 56.329 0.175 0.000 1.754 167 c CB -1.253 41.337 42.510 0.132 0.000 1.932 167 c HN 1.224 nan 8.230 nan 0.000 0.536 168 G N 0.620 109.497 108.800 0.129 0.000 2.730 168 G HA2 -0.172 3.788 3.960 0.001 0.000 0.686 168 G HA3 -0.172 3.788 3.960 0.001 0.000 0.686 168 G C 0.268 175.225 174.900 0.095 0.000 1.343 168 G CA -0.214 44.959 45.100 0.123 0.000 0.826 168 G HN 0.356 nan 8.290 nan 0.000 0.582 169 K N -0.244 120.201 120.400 0.074 0.000 2.113 169 K HA -0.103 4.218 4.320 0.001 0.000 0.208 169 K C 1.121 177.742 176.600 0.034 0.000 1.047 169 K CA 1.865 58.180 56.287 0.048 0.000 0.928 169 K CB -0.010 32.516 32.500 0.043 0.000 0.716 169 K HN 0.508 nan 8.250 nan 0.000 0.446 170 D N 0.039 120.468 120.400 0.048 0.000 2.424 170 D HA 0.096 4.737 4.640 0.001 0.000 0.220 170 D C 0.370 176.626 176.300 -0.074 0.000 1.150 170 D CA 0.169 54.170 54.000 0.000 0.000 0.831 170 D CB 0.700 41.508 40.800 0.013 0.000 0.981 170 D HN 0.177 nan 8.370 nan 0.000 0.500 171 G N -0.128 108.656 108.800 -0.027 0.000 2.489 171 G HA2 0.546 4.507 3.960 0.001 0.000 0.327 171 G HA3 0.546 4.507 3.960 0.001 0.000 0.327 171 G C -0.715 174.145 174.900 -0.066 0.000 1.189 171 G CA -0.396 44.633 45.100 -0.118 0.000 0.962 171 G HN -0.024 nan 8.290 nan 0.000 0.486 172 V N 0.566 120.427 119.914 -0.088 0.000 2.638 172 V HA 0.393 4.513 4.120 0.001 0.000 0.306 172 V C 0.157 176.217 176.094 -0.056 0.000 1.052 172 V CA -1.069 61.189 62.300 -0.069 0.000 0.885 172 V CB 1.688 33.459 31.823 -0.087 0.000 0.999 172 V HN 0.880 nan 8.190 nan 0.000 0.424 173 K N 3.088 123.442 120.400 -0.077 0.000 2.295 173 K HA 0.555 4.876 4.320 0.001 0.000 0.270 173 K C -1.186 175.348 176.600 -0.109 0.000 1.011 173 K CA -0.152 56.070 56.287 -0.107 0.000 0.953 173 K CB 1.141 33.520 32.500 -0.202 0.000 0.956 173 K HN 0.476 nan 8.250 nan 0.000 0.477 174 V N 6.182 126.039 119.914 -0.095 0.000 2.525 174 V HA 0.314 4.435 4.120 0.001 0.000 0.299 174 V C -2.374 173.681 176.094 -0.064 0.000 1.034 174 V CA -1.982 60.264 62.300 -0.089 0.000 0.863 174 V CB 1.671 33.437 31.823 -0.095 0.000 0.999 174 V HN 0.868 nan 8.190 nan 0.000 0.423 175 P HA 0.246 nan 4.420 nan 0.000 0.274 175 P C 0.441 177.672 177.300 -0.115 0.000 1.246 175 P CA -0.221 62.820 63.100 -0.098 0.000 0.795 175 P CB 0.914 32.548 31.700 -0.109 0.000 1.006 176 Q N 0.423 120.161 119.800 -0.103 0.000 2.083 176 Q HA -0.085 4.256 4.340 0.001 0.000 0.198 176 Q C -0.133 175.809 176.000 -0.097 0.000 0.969 176 Q CA 1.040 56.780 55.803 -0.105 0.000 0.838 176 Q CB -0.080 28.611 28.738 -0.079 0.000 0.900 176 Q HN 0.478 nan 8.270 nan 0.000 0.436 177 D N 1.503 121.861 120.400 -0.070 0.000 2.412 177 D HA -0.053 4.587 4.640 0.001 0.000 0.257 177 D C 0.280 176.581 176.300 0.001 0.000 1.217 177 D CA 0.079 54.059 54.000 -0.033 0.000 0.897 177 D CB 0.699 41.480 40.800 -0.031 0.000 1.132 177 D HN 0.272 nan 8.370 nan 0.000 0.493 178 N N 2.291 121.013 118.700 0.037 0.000 2.364 178 N HA -0.146 4.594 4.740 0.001 0.000 0.183 178 N C 0.579 176.349 175.510 0.433 0.000 1.022 178 N CA 0.773 53.916 53.050 0.155 0.000 0.883 178 N CB -0.007 38.587 38.487 0.178 0.000 0.965 178 N HN 0.431 nan 8.380 nan 0.000 0.438 179 N N 0.222 119.096 118.700 0.289 0.000 2.322 179 N HA 0.062 4.803 4.740 0.001 0.000 0.194 179 N C -0.152 175.503 175.510 0.242 0.000 1.126 179 N CA 0.233 53.502 53.050 0.365 0.000 0.845 179 N CB 0.429 39.038 38.487 0.203 0.000 0.976 179 N HN 0.315 nan 8.380 nan 0.000 0.475 180 Q N -0.170 119.649 119.800 0.031 0.000 2.458 180 Q HA 0.451 4.792 4.340 0.001 0.000 0.282 180 Q C -1.281 174.414 176.000 -0.508 0.000 1.106 180 Q CA -1.121 54.488 55.803 -0.324 0.000 0.814 180 Q CB 2.159 30.758 28.738 -0.232 0.000 1.425 180 Q HN 0.304 nan 8.270 nan 0.000 0.437 181 Y N -2.971 116.952 120.300 -0.628 0.000 2.609 181 Y HA 0.660 5.210 4.550 0.001 0.000 0.342 181 Y C -1.118 174.671 175.900 -0.186 0.000 1.058 181 Y CA -1.440 56.419 58.100 -0.402 0.000 1.055 181 Y CB 0.797 38.956 38.460 -0.502 0.000 1.292 181 Y HN 0.566 nan 8.280 nan 0.000 0.476 182 c N 2.476 121.085 118.600 0.015 0.000 2.394 182 c HA 0.330 4.901 4.570 0.001 0.000 0.362 182 c C 1.585 175.727 174.090 0.086 0.000 1.268 182 c CA 0.398 56.700 56.329 -0.045 0.000 1.828 182 c CB -0.223 42.295 42.510 0.013 0.000 2.442 182 c HN 0.941 nan 8.230 nan 0.000 0.549 183 S N 2.206 117.861 115.700 -0.074 0.000 2.528 183 S HA 0.108 4.578 4.470 0.001 0.000 0.219 183 S C 0.991 175.635 174.600 0.074 0.000 0.985 183 S CA 0.306 58.563 58.200 0.096 0.000 0.914 183 S CB -0.072 63.118 63.200 -0.017 0.000 0.776 183 S HN 0.900 nan 8.310 nan 0.000 0.526 184 G N 1.455 110.271 108.800 0.025 0.000 2.683 184 G HA2 0.344 4.305 3.960 0.001 0.000 0.260 184 G HA3 0.344 4.305 3.960 0.001 0.000 0.260 184 G C 0.920 175.847 174.900 0.044 0.000 1.238 184 G CA 0.218 45.333 45.100 0.025 0.000 0.934 184 G HN 0.398 nan 8.290 nan 0.000 0.534 185 T N -3.361 111.215 114.554 0.037 0.000 3.067 185 T HA 0.176 4.527 4.350 0.001 0.000 0.257 185 T C 1.115 175.839 174.700 0.040 0.000 1.105 185 T CA 1.116 63.240 62.100 0.039 0.000 1.104 185 T CB -0.281 68.606 68.868 0.032 0.000 0.925 185 T HN 0.884 nan 8.240 nan 0.000 0.498 186 T N -1.433 113.144 114.554 0.038 0.000 2.901 186 T HA 0.621 4.972 4.350 0.001 0.000 0.293 186 T C 0.563 175.279 174.700 0.028 0.000 1.084 186 T CA -0.939 61.188 62.100 0.046 0.000 1.008 186 T CB 1.692 70.596 68.868 0.061 0.000 1.170 186 T HN -0.084 nan 8.240 nan 0.000 0.509 187 L N 1.244 122.480 121.223 0.022 0.000 2.141 187 L HA 0.079 4.420 4.340 0.001 0.000 0.209 187 L C 2.604 179.413 176.870 -0.103 0.000 1.094 187 L CA 2.119 56.923 54.840 -0.061 0.000 0.763 187 L CB -1.115 40.867 42.059 -0.129 0.000 0.908 187 L HN 0.989 nan 8.230 nan 0.000 0.437 188 T N -0.940 113.608 114.554 -0.010 0.000 2.708 188 T HA -0.091 4.260 4.350 0.001 0.000 0.266 188 T C 1.250 175.956 174.700 0.010 0.000 1.037 188 T CA 1.294 63.421 62.100 0.046 0.000 1.146 188 T CB -0.638 68.330 68.868 0.166 0.000 0.865 188 T HN 0.498 nan 8.240 nan 0.000 0.435 189 G N -0.117 108.690 108.800 0.012 0.000 3.882 189 G HA2 0.222 4.183 3.960 0.001 0.000 0.283 189 G HA3 0.222 4.183 3.960 0.001 0.000 0.283 189 G C 1.272 176.160 174.900 -0.020 0.000 1.283 189 G CA -0.273 44.826 45.100 -0.002 0.000 1.402 189 G HN 0.488 nan 8.290 nan 0.000 0.618 190 c N 0.804 119.380 118.600 -0.040 0.000 2.367 190 c HA -0.172 4.399 4.570 0.001 0.000 0.276 190 c C 1.617 175.661 174.090 -0.078 0.000 1.195 190 c CA 1.319 57.612 56.329 -0.059 0.000 1.756 190 c CB -0.725 41.735 42.510 -0.083 0.000 2.046 190 c HN 0.743 nan 8.230 nan 0.000 0.453 191 N N 0.960 119.609 118.700 -0.083 0.000 2.641 191 N HA -0.194 4.547 4.740 0.001 0.000 0.267 191 N C -0.386 175.020 175.510 -0.174 0.000 1.087 191 N CA 1.215 54.204 53.050 -0.101 0.000 0.731 191 N CB -1.424 37.020 38.487 -0.072 0.000 0.886 191 N HN 0.882 nan 8.380 nan 0.000 0.547 192 E N 0.593 120.677 120.200 -0.194 0.000 2.442 192 E HA 0.134 4.484 4.350 0.001 0.000 0.262 192 E C -0.412 175.968 176.600 -0.366 0.000 1.004 192 E CA -0.020 56.203 56.400 -0.295 0.000 0.928 192 E CB 0.669 30.238 29.700 -0.217 0.000 0.937 192 E HN 0.187 nan 8.360 nan 0.000 0.446 193 K N 1.857 121.880 120.400 -0.628 0.000 2.502 193 K HA 0.256 4.577 4.320 0.001 0.000 0.257 193 K C -0.841 175.444 176.600 -0.526 0.000 0.938 193 K CA -0.962 54.989 56.287 -0.561 0.000 0.819 193 K CB 2.095 34.218 32.500 -0.629 0.000 1.333 193 K HN 0.589 nan 8.250 nan 0.000 0.434 194 S N 1.014 116.598 115.700 -0.194 0.000 2.549 194 S HA 0.090 4.560 4.470 0.001 0.000 0.286 194 S C 0.950 175.647 174.600 0.162 0.000 1.314 194 S CA -0.216 57.965 58.200 -0.030 0.000 1.062 194 S CB 0.013 63.231 63.200 0.031 0.000 0.865 194 S HN 0.407 nan 8.310 nan 0.000 0.498 195 F N 3.457 123.562 119.950 0.258 0.000 2.307 195 F HA -0.014 4.513 4.527 0.001 0.000 0.301 195 F C 2.113 177.967 175.800 0.089 0.000 1.076 195 F CA 1.242 59.386 58.000 0.239 0.000 1.383 195 F CB -0.261 38.796 39.000 0.095 0.000 1.055 195 F HN 0.656 nan 8.300 nan 0.000 0.526 196 K N -0.202 120.346 120.400 0.246 0.000 2.280 196 K HA -0.164 4.156 4.320 0.001 0.000 0.202 196 K C 1.378 178.044 176.600 0.110 0.000 1.047 196 K CA 1.316 57.678 56.287 0.125 0.000 0.942 196 K CB -0.247 32.306 32.500 0.088 0.000 0.739 196 K HN 0.166 nan 8.250 nan 0.000 0.457 197 D N 0.783 121.278 120.400 0.159 0.000 2.178 197 D HA -0.128 4.513 4.640 0.001 0.000 0.201 197 D C 1.642 178.014 176.300 0.119 0.000 0.980 197 D CA 0.980 55.063 54.000 0.140 0.000 0.842 197 D CB 0.100 41.008 40.800 0.179 0.000 0.948 197 D HN 0.313 nan 8.370 nan 0.000 0.472 198 I N -2.888 117.750 120.570 0.112 0.000 4.323 198 I HA 0.181 4.352 4.170 0.001 0.000 0.328 198 I C -0.098 176.007 176.117 -0.020 0.000 1.310 198 I CA 0.336 61.659 61.300 0.039 0.000 1.186 198 I CB -0.224 37.772 38.000 -0.007 0.000 1.130 198 I HN -0.171 nan 8.210 nan 0.000 0.411 199 L N 4.619 125.821 121.223 -0.036 0.000 2.445 199 L HA 0.402 4.742 4.340 0.001 0.000 0.252 199 L C -1.441 175.387 176.870 -0.070 0.000 1.105 199 L CA -1.350 53.413 54.840 -0.128 0.000 0.943 199 L CB 1.247 43.126 42.059 -0.300 0.000 1.277 199 L HN -0.142 nan 8.230 nan 0.000 0.465 200 P HA -0.223 nan 4.420 nan 0.000 0.214 200 P C 0.532 177.809 177.300 -0.038 0.000 1.163 200 P CA 1.238 64.325 63.100 -0.021 0.000 0.889 200 P CB 0.351 32.044 31.700 -0.012 0.000 0.790 201 K N 0.849 121.212 120.400 -0.062 0.000 2.206 201 K HA 0.316 4.636 4.320 0.001 0.000 0.268 201 K C -1.054 175.472 176.600 -0.122 0.000 1.111 201 K CA -0.771 55.474 56.287 -0.071 0.000 0.955 201 K CB -0.875 31.591 32.500 -0.056 0.000 1.406 201 K HN 0.040 nan 8.250 nan 0.000 0.427 202 L N 2.808 123.963 121.223 -0.113 0.000 2.562 202 L HA 0.287 4.628 4.340 0.001 0.000 0.266 202 L C -0.596 176.209 176.870 -0.109 0.000 0.949 202 L CA -0.090 54.650 54.840 -0.167 0.000 0.879 202 L CB 2.027 43.950 42.059 -0.226 0.000 1.278 202 L HN 0.409 nan 8.230 nan 0.000 0.404 203 T N 2.655 117.139 114.554 -0.117 0.000 2.908 203 T HA 0.019 4.369 4.350 0.001 0.000 0.325 203 T C 1.091 175.767 174.700 -0.041 0.000 1.092 203 T CA 0.266 62.323 62.100 -0.071 0.000 1.125 203 T CB 0.501 69.323 68.868 -0.077 0.000 1.016 203 T HN 0.732 nan 8.240 nan 0.000 0.550 204 E N 1.810 122.008 120.200 -0.004 0.000 2.041 204 E HA -0.168 4.183 4.350 0.001 0.000 0.227 204 E C 0.570 177.208 176.600 0.064 0.000 1.039 204 E CA 1.404 57.824 56.400 0.034 0.000 0.904 204 E CB -0.060 29.661 29.700 0.035 0.000 0.808 204 E HN 0.486 nan 8.360 nan 0.000 0.510 205 N N 1.474 120.214 118.700 0.067 0.000 2.527 205 N HA 0.106 4.847 4.740 0.001 0.000 0.236 205 N C -2.051 173.494 175.510 0.058 0.000 0.999 205 N CA -0.934 52.191 53.050 0.125 0.000 0.935 205 N CB 1.261 39.833 38.487 0.141 0.000 1.132 205 N HN 0.150 nan 8.380 nan 0.000 0.511 206 P HA 0.009 nan 4.420 nan 0.000 0.245 206 P C -0.368 176.761 177.300 -0.284 0.000 1.212 206 P CA 0.336 63.283 63.100 -0.255 0.000 0.774 206 P CB 0.252 31.635 31.700 -0.528 0.000 0.999 207 W N 0.600 121.888 121.300 -0.020 0.000 2.436 207 W HA 0.581 5.241 4.660 0.001 0.000 0.347 207 W C 0.453 176.979 176.519 0.011 0.000 1.136 207 W CA -0.303 57.048 57.345 0.011 0.000 1.286 207 W CB 1.117 30.607 29.460 0.049 0.000 1.253 207 W HN -0.197 nan 8.180 nan 0.000 0.617 208 Q N 1.562 121.548 119.800 0.310 0.000 2.295 208 Q HA 0.520 4.861 4.340 0.001 0.000 0.268 208 Q C -0.174 175.933 176.000 0.178 0.000 1.010 208 Q CA 0.017 55.928 55.803 0.179 0.000 0.856 208 Q CB 1.832 30.630 28.738 0.100 0.000 1.349 208 Q HN 0.831 nan 8.270 nan 0.000 0.412 209 G N 2.715 111.591 108.800 0.126 0.000 2.566 209 G HA2 -0.192 3.769 3.960 0.001 0.000 0.599 209 G HA3 -0.192 3.769 3.960 0.001 0.000 0.599 209 G C -1.469 173.479 174.900 0.080 0.000 1.292 209 G CA -0.469 44.691 45.100 0.099 0.000 0.922 209 G HN 0.685 nan 8.290 nan 0.000 0.514 210 N N 0.336 119.070 118.700 0.057 0.000 2.476 210 N HA 0.668 5.408 4.740 0.001 0.000 0.257 210 N C 1.156 176.680 175.510 0.024 0.000 0.970 210 N CA 0.724 53.789 53.050 0.027 0.000 0.938 210 N CB 1.428 39.927 38.487 0.021 0.000 1.144 210 N HN 1.309 nan 8.380 nan 0.000 0.500 211 A N 2.370 125.181 122.820 -0.015 0.000 2.019 211 A HA -0.059 4.261 4.320 0.001 0.000 0.219 211 A C 1.167 178.757 177.584 0.011 0.000 1.164 211 A CA 1.098 53.125 52.037 -0.017 0.000 0.644 211 A CB -0.265 18.668 19.000 -0.112 0.000 0.805 211 A HN 0.570 nan 8.150 nan 0.000 0.449 212 S N 0.665 116.366 115.700 0.001 0.000 3.324 212 S HA 0.360 4.831 4.470 0.001 0.000 0.229 212 S C 0.149 174.767 174.600 0.030 0.000 1.417 212 S CA 0.281 58.491 58.200 0.016 0.000 1.211 212 S CB -0.757 62.441 63.200 -0.004 0.000 1.157 212 S HN 0.765 nan 8.310 nan 0.000 0.491 213 S N -0.608 115.117 115.700 0.042 0.000 2.688 213 S HA 0.425 4.896 4.470 0.001 0.000 0.275 213 S C -0.214 174.419 174.600 0.055 0.000 1.175 213 S CA -0.834 57.393 58.200 0.045 0.000 0.818 213 S CB 0.810 64.034 63.200 0.040 0.000 1.157 213 S HN 0.049 nan 8.310 nan 0.000 0.482 214 D N 0.561 120.992 120.400 0.051 0.000 2.183 214 D HA 0.056 4.697 4.640 0.001 0.000 0.203 214 D C 1.377 177.708 176.300 0.053 0.000 0.969 214 D CA 0.987 55.019 54.000 0.052 0.000 0.842 214 D CB -0.039 40.789 40.800 0.047 0.000 0.957 214 D HN 0.507 nan 8.370 nan 0.000 0.484 215 K N 0.360 120.791 120.400 0.052 0.000 2.228 215 K HA 0.138 4.459 4.320 0.001 0.000 0.202 215 K C 1.202 177.844 176.600 0.070 0.000 1.051 215 K CA 0.553 56.874 56.287 0.055 0.000 0.960 215 K CB 0.233 32.764 32.500 0.051 0.000 0.743 215 K HN 0.136 nan 8.250 nan 0.000 0.458 216 G N 0.832 109.675 108.800 0.072 0.000 2.796 216 G HA2 -0.193 3.768 3.960 0.001 0.000 0.226 216 G HA3 -0.193 3.768 3.960 0.001 0.000 0.226 216 G C -0.751 174.218 174.900 0.115 0.000 1.381 216 G CA -0.438 44.715 45.100 0.089 0.000 0.867 216 G HN 0.394 nan 8.290 nan 0.000 0.552 217 A N -0.502 122.415 122.820 0.162 0.000 2.317 217 A HA 0.854 5.175 4.320 0.001 0.000 0.327 217 A C 0.329 178.172 177.584 0.433 0.000 1.178 217 A CA 0.583 52.780 52.037 0.266 0.000 0.817 217 A CB 1.373 20.488 19.000 0.192 0.000 1.189 217 A HN 1.460 nan 8.150 nan 0.000 0.489 218 T N 2.436 117.196 114.554 0.344 0.000 2.829 218 T HA 0.480 4.831 4.350 0.001 0.000 0.282 218 T C -0.534 174.166 174.700 -0.000 0.000 0.990 218 T CA -0.159 62.054 62.100 0.188 0.000 1.028 218 T CB 0.932 69.850 68.868 0.084 0.000 0.951 218 T HN 0.557 nan 8.240 nan 0.000 0.460 219 L N 3.558 124.566 121.223 -0.359 0.000 2.295 219 L HA 0.649 4.989 4.340 0.001 0.000 0.285 219 L C -0.387 176.226 176.870 -0.428 0.000 1.035 219 L CA 0.198 54.536 54.840 -0.836 0.000 0.806 219 L CB 1.379 42.663 42.059 -1.290 0.000 1.214 219 L HN 0.594 nan 8.230 nan 0.000 0.426 220 T N 6.418 120.730 114.554 -0.403 0.000 2.841 220 T HA 0.580 4.930 4.350 0.001 0.000 0.285 220 T C -0.644 173.867 174.700 -0.316 0.000 0.991 220 T CA -0.269 61.680 62.100 -0.251 0.000 0.966 220 T CB 1.161 69.934 68.868 -0.159 0.000 0.962 220 T HN 0.317 nan 8.240 nan 0.000 0.438 221 I N 3.288 123.698 120.570 -0.267 0.000 2.390 221 I HA 0.319 4.490 4.170 0.001 0.000 0.283 221 I C 0.575 176.574 176.117 -0.197 0.000 1.016 221 I CA -1.081 59.958 61.300 -0.434 0.000 1.151 221 I CB 1.225 38.730 38.000 -0.825 0.000 1.293 221 I HN 0.673 nan 8.210 nan 0.000 0.458 222 K N 5.352 125.647 120.400 -0.175 0.000 2.579 222 K HA -0.189 4.132 4.320 0.001 0.000 0.277 222 K C 1.254 177.942 176.600 0.147 0.000 0.985 222 K CA 0.542 56.809 56.287 -0.033 0.000 1.088 222 K CB 0.790 33.251 32.500 -0.066 0.000 0.836 222 K HN 0.611 nan 8.250 nan 0.000 0.487 223 K N 2.919 123.395 120.400 0.125 0.000 2.362 223 K HA -0.182 4.138 4.320 0.001 0.000 0.202 223 K C -0.252 176.432 176.600 0.139 0.000 1.045 223 K CA 1.792 58.158 56.287 0.131 0.000 0.936 223 K CB 0.105 32.631 32.500 0.043 0.000 0.747 223 K HN 0.628 nan 8.250 nan 0.000 0.467 224 E N -1.359 118.923 120.200 0.136 0.000 4.139 224 E HA 0.180 4.531 4.350 0.001 0.000 0.227 224 E C -0.823 175.829 176.600 0.087 0.000 1.187 224 E CA -0.156 56.312 56.400 0.113 0.000 1.324 224 E CB 1.593 31.320 29.700 0.045 0.000 1.207 224 E HN 0.275 nan 8.360 nan 0.000 0.422 225 A N 0.367 123.258 122.820 0.118 0.000 2.600 225 A HA 0.300 4.620 4.320 0.001 0.000 0.252 225 A C 0.054 177.548 177.584 -0.150 0.000 1.200 225 A CA -0.330 51.661 52.037 -0.075 0.000 0.981 225 A CB 0.242 19.113 19.000 -0.215 0.000 1.207 225 A HN 0.176 nan 8.150 nan 0.000 0.577 226 F N 2.217 122.100 119.950 -0.111 0.000 2.496 226 F HA 0.327 4.854 4.527 0.001 0.000 0.344 226 F C -1.241 174.519 175.800 -0.067 0.000 1.155 226 F CA -1.774 56.167 58.000 -0.098 0.000 1.302 226 F CB 0.113 39.092 39.000 -0.034 0.000 1.159 226 F HN 0.107 nan 8.300 nan 0.000 0.595 227 P HA 0.065 nan 4.420 nan 0.000 0.271 227 P C -0.110 177.239 177.300 0.082 0.000 1.233 227 P CA -0.036 63.098 63.100 0.058 0.000 0.789 227 P CB 0.720 32.451 31.700 0.052 0.000 0.951 228 A N 1.452 124.303 122.820 0.051 0.000 1.902 228 A HA -0.129 4.191 4.320 0.001 0.000 0.217 228 A C 0.756 178.369 177.584 0.048 0.000 1.181 228 A CA 1.519 53.582 52.037 0.044 0.000 0.623 228 A CB -0.698 18.320 19.000 0.030 0.000 0.818 228 A HN 0.683 nan 8.150 nan 0.000 0.443 229 E N -0.485 119.747 120.200 0.053 0.000 2.238 229 E HA 0.503 4.854 4.350 0.001 0.000 0.267 229 E C -0.611 176.035 176.600 0.076 0.000 0.887 229 E CA -0.455 55.977 56.400 0.054 0.000 0.769 229 E CB 1.733 31.458 29.700 0.041 0.000 1.187 229 E HN 0.165 nan 8.360 nan 0.000 0.416 230 S N 2.300 118.047 115.700 0.078 0.000 2.573 230 S HA 0.072 4.543 4.470 0.001 0.000 0.297 230 S C -0.143 174.516 174.600 0.098 0.000 1.280 230 S CA 0.318 58.580 58.200 0.103 0.000 1.061 230 S CB 0.119 63.361 63.200 0.071 0.000 0.812 230 S HN 0.218 nan 8.310 nan 0.000 0.500 231 K N 1.711 122.196 120.400 0.142 0.000 2.371 231 K HA 0.591 4.912 4.320 0.001 0.000 0.251 231 K C -0.786 175.865 176.600 0.085 0.000 0.934 231 K CA -0.381 55.979 56.287 0.123 0.000 0.798 231 K CB 2.020 34.610 32.500 0.149 0.000 1.204 231 K HN 0.459 nan 8.250 nan 0.000 0.427 232 S N 0.674 116.393 115.700 0.031 0.000 2.482 232 S HA 0.757 5.227 4.470 0.001 0.000 0.303 232 S C -0.863 173.730 174.600 -0.012 0.000 1.091 232 S CA -0.819 57.364 58.200 -0.028 0.000 1.057 232 S CB 1.230 64.423 63.200 -0.011 0.000 1.031 232 S HN 0.415 nan 8.310 nan 0.000 0.485 233 V N 0.425 120.315 119.914 -0.040 0.000 3.182 233 V HA 0.748 4.868 4.120 0.001 0.000 0.308 233 V C -1.256 174.889 176.094 0.085 0.000 1.240 233 V CA -0.932 61.399 62.300 0.051 0.000 1.063 233 V CB 1.568 33.406 31.823 0.024 0.000 1.076 233 V HN 0.816 nan 8.190 nan 0.000 0.446 234 I N 1.779 122.452 120.570 0.172 0.000 2.647 234 I HA 0.700 4.871 4.170 0.001 0.000 0.295 234 I C -0.626 175.594 176.117 0.171 0.000 1.078 234 I CA -0.726 60.654 61.300 0.133 0.000 1.048 234 I CB 2.041 40.098 38.000 0.096 0.000 1.239 234 I HN 0.895 nan 8.210 nan 0.000 0.421 235 I N 1.639 122.302 120.570 0.155 0.000 3.343 235 I HA 1.060 5.231 4.170 0.001 0.000 0.315 235 I C -0.253 175.924 176.117 0.099 0.000 1.153 235 I CA -0.669 60.727 61.300 0.159 0.000 0.952 235 I CB 2.329 40.499 38.000 0.283 0.000 1.287 235 I HN 0.617 nan 8.210 nan 0.000 0.472 236 G N 0.075 108.915 108.800 0.066 0.000 2.340 236 G HA2 0.516 4.476 3.960 0.001 0.000 0.299 236 G HA3 0.516 4.476 3.960 0.001 0.000 0.299 236 G C -2.145 172.784 174.900 0.047 0.000 1.291 236 G CA -0.536 44.599 45.100 0.058 0.000 0.841 236 G HN 0.841 nan 8.290 nan 0.000 0.500 237 c N 0.246 118.908 118.600 0.103 0.000 2.797 237 c HA 0.920 5.491 4.570 0.001 0.000 0.306 237 c C 0.282 174.495 174.090 0.205 0.000 1.207 237 c CA -0.228 56.193 56.329 0.153 0.000 1.507 237 c CB 1.094 43.780 42.510 0.293 0.000 2.028 237 c HN 1.121 nan 8.230 nan 0.000 0.475 238 T N -0.118 114.468 114.554 0.053 0.000 2.885 238 T HA 0.943 5.294 4.350 0.001 0.000 0.285 238 T C -0.200 174.252 174.700 -0.413 0.000 1.019 238 T CA -0.157 61.938 62.100 -0.009 0.000 1.010 238 T CB 1.976 70.831 68.868 -0.021 0.000 1.022 238 T HN 1.536 nan 8.240 nan 0.000 0.466 239 G N -0.941 107.466 108.800 -0.655 0.000 2.349 239 G HA2 0.771 4.731 3.960 0.001 0.000 0.294 239 G HA3 0.771 4.731 3.960 0.001 0.000 0.294 239 G C -0.264 174.304 174.900 -0.553 0.000 1.380 239 G CA 0.075 44.501 45.100 -1.124 0.000 0.811 239 G HN 2.001 nan 8.290 nan 0.000 0.519 240 G N -1.589 107.028 108.800 -0.305 0.000 2.479 240 G HA2 0.570 4.531 3.960 0.001 0.000 0.686 240 G HA3 0.570 4.531 3.960 0.001 0.000 0.686 240 G C -0.299 174.577 174.900 -0.039 0.000 1.295 240 G CA 0.436 45.540 45.100 0.007 0.000 0.922 240 G HN 2.627 nan 8.290 nan 0.000 0.582 241 S N -0.494 115.206 115.700 0.000 0.000 2.535 241 S HA 0.809 5.280 4.470 0.001 0.000 0.272 241 S C -1.207 173.385 174.600 -0.013 0.000 1.149 241 S CA 0.068 58.255 58.200 -0.021 0.000 0.888 241 S CB 2.267 65.460 63.200 -0.012 0.000 1.110 241 S HN 1.133 nan 8.310 nan 0.000 0.463 242 P HA 0.221 nan 4.420 nan 0.000 0.227 242 P C -0.093 177.168 177.300 -0.065 0.000 1.161 242 P CA 0.470 63.546 63.100 -0.041 0.000 0.788 242 P CB 0.229 31.909 31.700 -0.033 0.000 0.822 243 E N 0.667 120.812 120.200 -0.092 0.000 2.280 243 E HA 0.300 4.650 4.350 0.001 0.000 0.264 243 E C -0.145 176.343 176.600 -0.187 0.000 1.064 243 E CA -0.778 55.540 56.400 -0.137 0.000 0.900 243 E CB 0.949 30.551 29.700 -0.163 0.000 1.123 243 E HN -0.058 nan 8.360 nan 0.000 0.418 244 K N 1.721 122.007 120.400 -0.189 0.000 2.235 244 K HA 0.374 4.694 4.320 0.001 0.000 0.266 244 K C -0.683 175.803 176.600 -0.190 0.000 0.980 244 K CA -0.333 55.861 56.287 -0.155 0.000 0.849 244 K CB 1.068 33.530 32.500 -0.063 0.000 1.098 244 K HN 0.490 nan 8.250 nan 0.000 0.445 245 H N 0.139 119.239 119.070 0.051 0.000 2.517 245 H HA 0.330 4.887 4.556 0.001 0.000 0.346 245 H C -0.289 175.200 175.328 0.268 0.000 1.222 245 H CA -0.359 55.728 56.048 0.065 0.000 1.314 245 H CB 1.120 30.951 29.762 0.116 0.000 1.609 245 H HN 0.485 nan 8.280 nan 0.000 0.571 246 H N -0.181 119.047 119.070 0.264 0.000 2.466 246 H HA 0.316 4.873 4.556 0.001 0.000 0.338 246 H C -0.993 174.435 175.328 0.166 0.000 1.091 246 H CA -0.825 55.333 56.048 0.183 0.000 1.207 246 H CB 1.530 31.359 29.762 0.110 0.000 1.466 246 H HN 0.376 nan 8.280 nan 0.000 0.493 247 c N 4.322 123.094 118.600 0.286 0.000 2.294 247 c HA 0.296 4.867 4.570 0.001 0.000 0.319 247 c C 0.121 174.281 174.090 0.117 0.000 1.164 247 c CA -0.288 56.132 56.329 0.151 0.000 1.497 247 c CB -1.137 41.434 42.510 0.102 0.000 2.061 247 c HN 0.789 nan 8.230 nan 0.000 0.438 248 T N 5.410 120.021 114.554 0.095 0.000 2.743 248 T HA 0.420 4.770 4.350 0.001 0.000 0.293 248 T C -0.134 174.601 174.700 0.057 0.000 0.945 248 T CA -0.135 62.009 62.100 0.072 0.000 1.030 248 T CB 0.916 69.827 68.868 0.073 0.000 0.912 248 T HN 0.547 nan 8.240 nan 0.000 0.483 249 V N 5.207 125.159 119.914 0.064 0.000 2.357 249 V HA 0.347 4.467 4.120 0.001 0.000 0.284 249 V C 0.185 176.310 176.094 0.052 0.000 1.018 249 V CA -0.968 61.368 62.300 0.059 0.000 0.841 249 V CB 1.233 33.107 31.823 0.084 0.000 0.991 249 V HN 0.739 nan 8.190 nan 0.000 0.437 250 K N 5.664 126.078 120.400 0.023 0.000 2.227 250 K HA 0.669 4.990 4.320 0.001 0.000 0.280 250 K C -0.996 175.576 176.600 -0.046 0.000 1.041 250 K CA -0.306 55.980 56.287 -0.001 0.000 0.905 250 K CB 1.269 33.766 32.500 -0.006 0.000 1.068 250 K HN 0.517 nan 8.250 nan 0.000 0.470 251 L N 2.406 123.566 121.223 -0.105 0.000 2.342 251 L HA 0.457 4.797 4.340 0.001 0.000 0.271 251 L C -0.243 176.380 176.870 -0.411 0.000 1.008 251 L CA -0.776 53.906 54.840 -0.265 0.000 0.818 251 L CB 1.863 43.718 42.059 -0.339 0.000 1.296 251 L HN 0.570 nan 8.230 nan 0.000 0.427 252 E N 2.097 122.026 120.200 -0.453 0.000 2.224 252 E HA 0.440 4.790 4.350 0.001 0.000 0.265 252 E C -1.651 174.724 176.600 -0.374 0.000 0.878 252 E CA -0.452 55.734 56.400 -0.356 0.000 0.759 252 E CB 2.321 31.940 29.700 -0.136 0.000 1.164 252 E HN 0.309 nan 8.360 nan 0.000 0.414 253 F N 1.805 121.799 119.950 0.073 0.000 2.332 253 F HA 0.410 4.938 4.527 0.001 0.000 0.368 253 F C 0.673 176.597 175.800 0.207 0.000 1.110 253 F CA -0.962 57.142 58.000 0.174 0.000 1.087 253 F CB 1.231 40.249 39.000 0.030 0.000 1.235 253 F HN 0.437 nan 8.300 nan 0.000 0.470 254 A N 2.702 125.735 122.820 0.355 0.000 2.498 254 A HA 0.479 4.799 4.320 0.001 0.000 0.239 254 A C 0.860 178.556 177.584 0.186 0.000 1.068 254 A CA 0.260 52.393 52.037 0.160 0.000 0.766 254 A CB -0.083 18.920 19.000 0.005 0.000 1.003 254 A HN 0.871 nan 8.150 nan 0.000 0.497 255 G N 0.000 108.866 108.800 0.110 0.000 5.446 255 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 255 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 255 G CA 0.000 45.158 45.100 0.098 0.000 0.502 255 G HN 0.000 nan 8.290 nan 0.000 0.925