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 3jsk_1_I DATA FIRST_RESID 35 DATA SEQUENCE GLSKPLLELM PTLGTDAFTF SPIRESTVSR AMTRRYFADL DAHAETDIVI DATA SEQUENCE VGAGSCGLSA AYVLSTLRPD LRITIVEAGV APGGGAWLGG QLFSAMVMRK DATA SEQUENCE PADVFLDEVG VPYEDEGDYV VVKHAALFTS TVLSKVLQRP NVKLFNATTV DATA SEQUENCE EDLITRKHXX XXXXXXXXXX XXXXXKVRIA GVVTNWTLVS MHHDDQSXMD DATA SEQUENCE PNTINAPVII STTGHDGPFG AFSVKRLVSM KQMERLNGMR GLDMQSAEDA DATA SEQUENCE IVNNTREIVP GLIVGGMELS EIDGANRMGP TFGAMALSGV KAAHEAIRVF DATA SEQUENCE DLRKAQND 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 35 G HA2 0.000 nan 3.960 nan 0.000 0.244 35 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 35 G C 0.000 174.893 174.900 -0.011 0.000 0.946 35 G CA 0.000 45.094 45.100 -0.011 0.000 0.502 36 L N 0.517 121.733 121.223 -0.012 0.000 2.479 36 L HA 0.548 4.888 4.340 0.000 0.000 0.249 36 L C 1.419 178.282 176.870 -0.012 0.000 1.178 36 L CA -0.650 54.182 54.840 -0.013 0.000 0.811 36 L CB 1.190 43.239 42.059 -0.016 0.000 1.187 36 L HN 0.750 nan 8.230 nan 0.000 0.480 37 S N -0.916 114.777 115.700 -0.011 0.000 2.601 37 S HA 0.200 4.670 4.470 0.000 0.000 0.271 37 S C 0.599 175.193 174.600 -0.011 0.000 1.305 37 S CA -0.732 57.462 58.200 -0.010 0.000 1.022 37 S CB 1.424 64.620 63.200 -0.007 0.000 0.940 37 S HN 0.536 nan 8.310 nan 0.000 0.525 38 K N 1.306 121.701 120.400 -0.009 0.000 2.063 38 K HA -0.037 4.283 4.320 0.000 0.000 0.208 38 K C -0.959 175.634 176.600 -0.011 0.000 1.048 38 K CA 1.565 57.846 56.287 -0.010 0.000 0.928 38 K CB -1.231 31.265 32.500 -0.007 0.000 0.713 38 K HN 0.508 nan 8.250 nan 0.000 0.442 39 P HA -0.180 nan 4.420 nan 0.000 0.215 39 P C 1.260 178.551 177.300 -0.015 0.000 1.153 39 P CA 0.883 63.978 63.100 -0.008 0.000 0.853 39 P CB 0.112 31.810 31.700 -0.004 0.000 0.788 40 L N -0.993 120.219 121.223 -0.017 0.000 2.056 40 L HA -0.112 4.228 4.340 0.000 0.000 0.207 40 L C 2.155 179.004 176.870 -0.034 0.000 1.078 40 L CA 1.712 56.535 54.840 -0.027 0.000 0.749 40 L CB -1.322 40.723 42.059 -0.024 0.000 0.901 40 L HN -0.126 nan 8.230 nan 0.000 0.433 41 L N -0.839 120.368 121.223 -0.026 0.000 2.083 41 L HA -0.202 4.138 4.340 0.000 0.000 0.209 41 L C 2.438 179.291 176.870 -0.028 0.000 1.083 41 L CA 1.343 56.167 54.840 -0.027 0.000 0.752 41 L CB -0.535 41.511 42.059 -0.020 0.000 0.899 41 L HN 0.353 nan 8.230 nan 0.000 0.433 42 E N -0.294 119.893 120.200 -0.023 0.000 2.152 42 E HA -0.213 4.137 4.350 0.000 0.000 0.192 42 E C 2.018 178.603 176.600 -0.026 0.000 0.983 42 E CA 0.748 57.136 56.400 -0.020 0.000 0.818 42 E CB 0.023 29.715 29.700 -0.012 0.000 0.758 42 E HN 0.258 nan 8.360 nan 0.000 0.467 43 L N 0.505 121.706 121.223 -0.037 0.000 2.068 43 L HA -0.063 4.277 4.340 0.000 0.000 0.204 43 L C 2.092 178.905 176.870 -0.095 0.000 1.076 43 L CA 1.456 56.262 54.840 -0.056 0.000 0.753 43 L CB -0.351 41.668 42.059 -0.066 0.000 0.910 43 L HN 0.105 nan 8.230 nan 0.000 0.439 44 M N -0.142 119.399 119.600 -0.097 0.000 2.190 44 M HA -0.280 4.200 4.480 0.000 0.000 0.252 44 M C -0.147 176.094 176.300 -0.099 0.000 1.076 44 M CA 2.826 58.060 55.300 -0.110 0.000 1.079 44 M CB -1.830 30.724 32.600 -0.077 0.000 1.303 44 M HN 0.195 nan 8.290 nan 0.000 0.412 45 P HA -0.115 nan 4.420 nan 0.000 0.219 45 P C 1.127 178.400 177.300 -0.044 0.000 1.146 45 P CA 1.367 64.440 63.100 -0.046 0.000 0.808 45 P CB -0.240 31.443 31.700 -0.029 0.000 0.779 46 T N -0.522 114.002 114.554 -0.050 0.000 2.951 46 T HA -0.007 4.343 4.350 0.000 0.000 0.268 46 T C 0.789 175.462 174.700 -0.045 0.000 1.073 46 T CA 0.421 62.511 62.100 -0.016 0.000 1.134 46 T CB -0.659 68.226 68.868 0.027 0.000 0.884 46 T HN 0.054 nan 8.240 nan 0.000 0.479 47 L N 1.631 122.743 121.223 -0.184 0.000 2.477 47 L HA 0.382 4.722 4.340 0.000 0.000 0.272 47 L C 1.467 178.275 176.870 -0.103 0.000 1.157 47 L CA 0.295 54.968 54.840 -0.278 0.000 0.889 47 L CB 0.005 41.845 42.059 -0.365 0.000 1.158 47 L HN 0.431 nan 8.230 nan 0.000 0.473 48 G N 1.575 110.358 108.800 -0.027 0.000 2.148 48 G HA2 -0.205 3.755 3.960 0.000 0.000 0.203 48 G HA3 -0.205 3.755 3.960 0.000 0.000 0.203 48 G C 0.114 175.034 174.900 0.035 0.000 0.993 48 G CA -0.020 45.086 45.100 0.010 0.000 0.661 48 G HN 0.819 nan 8.290 nan 0.000 0.518 49 T N -3.131 111.461 114.554 0.064 0.000 2.906 49 T HA 0.598 4.948 4.350 0.000 0.000 0.295 49 T C 0.466 175.216 174.700 0.082 0.000 1.075 49 T CA 0.189 62.325 62.100 0.060 0.000 1.005 49 T CB 2.027 70.922 68.868 0.044 0.000 1.136 49 T HN -0.170 nan 8.240 nan 0.000 0.498 50 D N 0.881 121.311 120.400 0.051 0.000 2.351 50 D HA 0.000 4.641 4.640 0.000 0.000 0.216 50 D C 2.049 178.367 176.300 0.029 0.000 0.968 50 D CA 1.109 55.131 54.000 0.037 0.000 0.899 50 D CB -0.267 40.545 40.800 0.019 0.000 0.907 50 D HN 0.753 nan 8.370 nan 0.000 0.514 51 A N 0.371 123.219 122.820 0.047 0.000 2.066 51 A HA -0.068 4.252 4.320 0.000 0.000 0.218 51 A C 0.866 178.482 177.584 0.054 0.000 1.157 51 A CA 0.123 52.183 52.037 0.039 0.000 0.670 51 A CB -0.325 18.702 19.000 0.044 0.000 0.804 51 A HN 0.173 nan 8.150 nan 0.000 0.453 52 F N 0.240 120.159 119.950 -0.052 0.000 2.394 52 F HA 0.567 5.094 4.527 0.000 0.000 0.340 52 F C 0.043 175.794 175.800 -0.082 0.000 1.105 52 F CA 0.131 58.077 58.000 -0.089 0.000 1.124 52 F CB 1.406 40.340 39.000 -0.110 0.000 1.145 52 F HN -0.094 nan 8.300 nan 0.000 0.505 53 T N 6.427 120.163 114.554 -1.364 0.000 3.159 53 T HA 0.365 4.715 4.350 0.000 0.000 0.343 53 T C -1.126 173.014 174.700 -0.933 0.000 1.364 53 T CA -0.505 61.007 62.100 -0.981 0.000 1.102 53 T CB 0.173 68.816 68.868 -0.377 0.000 1.263 53 T HN 0.371 nan 8.240 nan 0.000 0.477 54 F N 2.603 122.196 119.950 -0.596 0.000 2.450 54 F HA 0.419 4.946 4.527 0.000 0.000 0.339 54 F C 1.674 177.372 175.800 -0.170 0.000 1.146 54 F CA 0.167 58.002 58.000 -0.276 0.000 1.267 54 F CB 0.854 39.789 39.000 -0.108 0.000 1.178 54 F HN 0.464 nan 8.300 nan 0.000 0.585 55 S N 2.563 118.326 115.700 0.105 0.000 2.569 55 S HA 0.115 4.585 4.470 0.000 0.000 0.274 55 S C -2.085 172.547 174.600 0.052 0.000 1.353 55 S CA -0.982 57.246 58.200 0.047 0.000 1.023 55 S CB -0.033 63.199 63.200 0.054 0.000 0.876 55 S HN 0.304 nan 8.310 nan 0.000 0.540 56 P HA 0.445 nan 4.420 nan 0.000 0.269 56 P C -0.716 176.591 177.300 0.013 0.000 1.217 56 P CA -0.170 62.937 63.100 0.011 0.000 0.783 56 P CB 0.368 32.070 31.700 0.002 0.000 0.898 57 I N -0.001 120.569 120.570 0.001 0.000 2.947 57 I HA 0.524 4.694 4.170 0.000 0.000 0.301 57 I C -1.536 174.574 176.117 -0.011 0.000 1.453 57 I CA -0.789 60.508 61.300 -0.005 0.000 0.984 57 I CB 2.207 40.197 38.000 -0.015 0.000 1.333 57 I HN 0.195 nan 8.210 nan 0.000 0.475 58 R N 3.150 123.643 120.500 -0.011 0.000 2.621 58 R HA 0.603 4.943 4.340 0.000 0.000 0.292 58 R C 0.205 176.496 176.300 -0.015 0.000 0.969 58 R CA -0.231 55.862 56.100 -0.012 0.000 0.887 58 R CB 1.627 31.922 30.300 -0.007 0.000 1.180 58 R HN 0.633 nan 8.270 nan 0.000 0.450 59 E N 0.848 121.037 120.200 -0.018 0.000 2.049 59 E HA -0.225 4.125 4.350 0.000 0.000 0.198 59 E C 1.327 177.919 176.600 -0.015 0.000 1.007 59 E CA 2.608 58.995 56.400 -0.021 0.000 0.809 59 E CB -0.111 29.575 29.700 -0.023 0.000 0.749 59 E HN 0.779 nan 8.360 nan 0.000 0.450 60 S N -0.431 115.263 115.700 -0.010 0.000 2.462 60 S HA -0.207 4.263 4.470 0.000 0.000 0.243 60 S C 1.920 176.520 174.600 -0.000 0.000 1.003 60 S CA 1.615 59.812 58.200 -0.005 0.000 0.970 60 S CB -0.672 62.525 63.200 -0.004 0.000 0.762 60 S HN 0.183 nan 8.310 nan 0.000 0.510 61 T N 1.809 116.363 114.554 -0.001 0.000 2.812 61 T HA 0.066 4.416 4.350 0.000 0.000 0.264 61 T C 1.866 176.570 174.700 0.006 0.000 1.042 61 T CA 1.204 63.307 62.100 0.004 0.000 1.140 61 T CB -0.371 68.499 68.868 0.003 0.000 0.870 61 T HN 0.338 nan 8.240 nan 0.000 0.445 62 V N 1.250 121.163 119.914 -0.003 0.000 2.453 62 V HA -0.122 3.998 4.120 0.000 0.000 0.247 62 V C 2.690 178.785 176.094 0.002 0.000 1.048 62 V CA 1.720 64.017 62.300 -0.005 0.000 1.049 62 V CB -0.758 31.053 31.823 -0.021 0.000 0.672 62 V HN 0.474 nan 8.190 nan 0.000 0.457 63 S N -0.031 115.669 115.700 -0.001 0.000 2.353 63 S HA -0.242 4.228 4.470 0.000 0.000 0.222 63 S C 2.218 176.832 174.600 0.023 0.000 1.035 63 S CA 1.856 60.058 58.200 0.003 0.000 1.025 63 S CB -0.213 62.985 63.200 -0.003 0.000 0.902 63 S HN 0.552 nan 8.310 nan 0.000 0.440 64 R N 0.584 121.098 120.500 0.024 0.000 2.096 64 R HA 0.044 4.384 4.340 0.000 0.000 0.235 64 R C 2.645 178.979 176.300 0.056 0.000 1.127 64 R CA 1.237 57.360 56.100 0.039 0.000 0.968 64 R CB -0.581 29.736 30.300 0.029 0.000 0.861 64 R HN 0.504 nan 8.270 nan 0.000 0.440 65 A N 0.808 123.655 122.820 0.045 0.000 1.940 65 A HA -0.190 4.130 4.320 0.000 0.000 0.219 65 A C 2.095 179.722 177.584 0.071 0.000 1.176 65 A CA 1.467 53.535 52.037 0.052 0.000 0.631 65 A CB -0.347 18.674 19.000 0.036 0.000 0.814 65 A HN 0.193 nan 8.150 nan 0.000 0.446 66 M N -0.674 118.965 119.600 0.065 0.000 2.102 66 M HA -0.088 4.392 4.480 0.000 0.000 0.259 66 M C 2.578 178.967 176.300 0.148 0.000 1.083 66 M CA 1.915 57.266 55.300 0.085 0.000 1.141 66 M CB -0.990 31.634 32.600 0.041 0.000 1.318 66 M HN 0.621 nan 8.290 nan 0.000 0.421 67 T N -0.641 113.993 114.554 0.133 0.000 2.665 67 T HA -0.243 4.107 4.350 0.000 0.000 0.268 67 T C 1.877 176.736 174.700 0.266 0.000 1.035 67 T CA 1.735 63.953 62.100 0.196 0.000 1.151 67 T CB -0.638 68.307 68.868 0.128 0.000 0.862 67 T HN 0.318 nan 8.240 nan 0.000 0.438 68 R N 0.937 121.558 120.500 0.202 0.000 2.113 68 R HA -0.101 4.239 4.340 0.000 0.000 0.244 68 R C 2.952 179.430 176.300 0.297 0.000 1.142 68 R CA 1.761 58.006 56.100 0.242 0.000 0.953 68 R CB -0.177 30.217 30.300 0.156 0.000 0.860 68 R HN 0.473 nan 8.270 nan 0.000 0.438 69 R N -1.404 119.226 120.500 0.217 0.000 2.075 69 R HA -0.163 4.177 4.340 0.000 0.000 0.232 69 R C 2.231 178.648 176.300 0.195 0.000 1.126 69 R CA 1.583 57.786 56.100 0.171 0.000 0.963 69 R CB -0.485 29.894 30.300 0.132 0.000 0.858 69 R HN 0.302 nan 8.270 nan 0.000 0.435 70 Y N 0.663 121.057 120.300 0.157 0.000 2.274 70 Y HA -0.267 4.283 4.550 0.000 0.000 0.290 70 Y C 1.946 177.990 175.900 0.239 0.000 1.145 70 Y CA 1.519 59.736 58.100 0.195 0.000 1.203 70 Y CB -0.244 38.352 38.460 0.227 0.000 0.984 70 Y HN 0.075 nan 8.280 nan 0.000 0.533 71 F N -0.006 120.068 119.950 0.205 0.000 2.163 71 F HA -0.051 4.476 4.527 0.000 0.000 0.297 71 F C 2.218 178.060 175.800 0.070 0.000 1.094 71 F CA 1.361 59.438 58.000 0.128 0.000 1.290 71 F CB -0.709 38.369 39.000 0.130 0.000 1.017 71 F HN -0.028 nan 8.300 nan 0.000 0.483 72 A N 0.654 123.208 122.820 -0.443 0.000 1.908 72 A HA -0.221 4.099 4.320 0.000 0.000 0.218 72 A C 1.959 179.345 177.584 -0.331 0.000 1.181 72 A CA 2.144 53.862 52.037 -0.531 0.000 0.627 72 A CB -1.072 17.837 19.000 -0.151 0.000 0.818 72 A HN 0.534 nan 8.150 nan 0.000 0.445 73 D N -0.511 119.797 120.400 -0.153 0.000 2.117 73 D HA -0.092 4.548 4.640 0.000 0.000 0.198 73 D C 1.767 178.163 176.300 0.160 0.000 0.982 73 D CA 0.864 54.886 54.000 0.038 0.000 0.828 73 D CB -0.337 40.395 40.800 -0.114 0.000 0.967 73 D HN 0.278 nan 8.370 nan 0.000 0.464 74 L N 1.297 122.494 121.223 -0.045 0.000 2.131 74 L HA -0.133 4.207 4.340 0.000 0.000 0.210 74 L C 1.811 178.621 176.870 -0.099 0.000 1.092 74 L CA 1.543 56.339 54.840 -0.073 0.000 0.759 74 L CB -0.582 41.438 42.059 -0.066 0.000 0.903 74 L HN -0.091 nan 8.230 nan 0.000 0.435 75 D N -0.989 119.254 120.400 -0.263 0.000 2.120 75 D HA -0.073 4.567 4.640 0.000 0.000 0.202 75 D C 2.109 178.307 176.300 -0.171 0.000 0.972 75 D CA 1.261 55.099 54.000 -0.271 0.000 0.837 75 D CB 0.247 40.677 40.800 -0.617 0.000 0.989 75 D HN 0.248 nan 8.370 nan 0.000 0.469 76 A N -0.302 122.405 122.820 -0.189 0.000 1.969 76 A HA -0.136 4.184 4.320 0.000 0.000 0.218 76 A C 1.904 179.328 177.584 -0.267 0.000 1.169 76 A CA 1.108 53.014 52.037 -0.218 0.000 0.635 76 A CB -0.678 18.161 19.000 -0.269 0.000 0.810 76 A HN 0.392 nan 8.150 nan 0.000 0.445 77 H N -1.040 118.021 119.070 -0.015 0.000 2.539 77 H HA 0.288 4.844 4.556 0.000 0.000 0.269 77 H C 2.235 177.545 175.328 -0.031 0.000 0.980 77 H CA 0.631 56.697 56.048 0.030 0.000 1.152 77 H CB 0.030 29.909 29.762 0.196 0.000 1.407 77 H HN 0.547 nan 8.280 nan 0.000 0.564 78 A N 1.035 123.858 122.820 0.006 0.000 2.024 78 A HA -0.154 4.166 4.320 0.000 0.000 0.220 78 A C 0.943 178.516 177.584 -0.019 0.000 1.164 78 A CA 1.239 53.256 52.037 -0.033 0.000 0.643 78 A CB 0.019 18.995 19.000 -0.040 0.000 0.806 78 A HN 0.201 nan 8.150 nan 0.000 0.451 79 E N -0.825 119.364 120.200 -0.020 0.000 2.325 79 E HA 0.484 4.834 4.350 0.000 0.000 0.248 79 E C -0.462 176.131 176.600 -0.012 0.000 0.912 79 E CA -0.112 56.280 56.400 -0.013 0.000 0.782 79 E CB 0.997 30.684 29.700 -0.023 0.000 1.264 79 E HN 0.168 nan 8.360 nan 0.000 0.417 80 T N 1.673 116.247 114.554 0.032 0.000 2.905 80 T HA 0.320 4.670 4.350 0.000 0.000 0.283 80 T C 0.101 174.867 174.700 0.110 0.000 1.031 80 T CA -0.464 61.672 62.100 0.061 0.000 1.002 80 T CB 0.936 69.892 68.868 0.148 0.000 1.200 80 T HN 0.332 nan 8.240 nan 0.000 0.560 81 D N 0.121 120.610 120.400 0.148 0.000 2.369 81 D HA 0.284 4.924 4.640 0.000 0.000 0.231 81 D C 0.282 176.780 176.300 0.329 0.000 0.967 81 D CA 0.819 55.002 54.000 0.304 0.000 0.905 81 D CB 0.655 41.561 40.800 0.176 0.000 1.044 81 D HN 0.417 nan 8.370 nan 0.000 0.487 82 I N 1.124 121.799 120.570 0.174 0.000 2.569 82 I HA 0.225 4.395 4.170 0.000 0.000 0.290 82 I C -0.988 175.199 176.117 0.117 0.000 1.088 82 I CA -0.803 60.585 61.300 0.147 0.000 1.047 82 I CB 3.251 41.305 38.000 0.089 0.000 1.237 82 I HN -0.369 nan 8.210 nan 0.000 0.421 83 V N 6.708 126.686 119.914 0.106 0.000 2.459 83 V HA 0.508 4.628 4.120 0.000 0.000 0.295 83 V C -0.156 175.985 176.094 0.077 0.000 1.029 83 V CA -0.446 61.908 62.300 0.090 0.000 0.874 83 V CB 2.202 34.069 31.823 0.074 0.000 0.985 83 V HN 0.455 nan 8.190 nan 0.000 0.438 84 I N 4.914 125.527 120.570 0.072 0.000 2.410 84 I HA 0.417 4.587 4.170 0.000 0.000 0.286 84 I C -0.602 175.552 176.117 0.061 0.000 1.009 84 I CA -0.764 60.576 61.300 0.066 0.000 1.111 84 I CB 2.045 40.084 38.000 0.064 0.000 1.262 84 I HN 0.270 nan 8.210 nan 0.000 0.443 85 V N 5.163 125.112 119.914 0.057 0.000 2.407 85 V HA 0.698 4.818 4.120 0.000 0.000 0.278 85 V C 0.557 176.681 176.094 0.051 0.000 1.037 85 V CA -0.412 61.914 62.300 0.044 0.000 0.900 85 V CB 0.881 32.729 31.823 0.041 0.000 0.983 85 V HN 1.054 nan 8.190 nan 0.000 0.459 86 G N 4.153 112.981 108.800 0.046 0.000 3.405 86 G HA2 0.177 4.137 3.960 0.000 0.000 0.676 86 G HA3 0.177 4.137 3.960 0.000 0.000 0.676 86 G C 0.018 174.954 174.900 0.060 0.000 1.039 86 G CA -0.296 44.835 45.100 0.053 0.000 0.855 86 G HN 1.616 nan 8.290 nan 0.000 0.443 87 A N 2.184 125.044 122.820 0.067 0.000 3.019 87 A HA 0.713 5.033 4.320 0.000 0.000 0.262 87 A C 1.465 179.083 177.584 0.058 0.000 1.509 87 A CA 1.122 53.199 52.037 0.066 0.000 1.159 87 A CB -0.318 18.726 19.000 0.074 0.000 1.042 87 A HN 2.030 nan 8.150 nan 0.000 0.641 88 G N -0.530 108.304 108.800 0.057 0.000 2.525 88 G HA2 0.367 4.327 3.960 0.000 0.000 0.287 88 G HA3 0.367 4.327 3.960 0.000 0.000 0.287 88 G C 1.272 176.213 174.900 0.067 0.000 1.350 88 G CA 0.359 45.489 45.100 0.051 0.000 1.039 88 G HN 0.708 nan 8.290 nan 0.000 0.513 89 S N -1.426 114.335 115.700 0.102 0.000 2.374 89 S HA -0.284 4.186 4.470 0.000 0.000 0.227 89 S C 2.357 177.045 174.600 0.146 0.000 1.037 89 S CA 1.739 60.054 58.200 0.191 0.000 1.024 89 S CB -1.108 62.235 63.200 0.238 0.000 0.861 89 S HN 0.644 nan 8.310 nan 0.000 0.456 90 C N 2.195 121.547 119.300 0.086 0.000 2.453 90 C HA 0.192 4.652 4.460 0.000 0.000 0.277 90 C C 3.055 178.079 174.990 0.056 0.000 1.262 90 C CA 0.739 59.784 59.018 0.045 0.000 1.718 90 C CB -1.812 25.945 27.740 0.028 0.000 2.031 90 C HN 0.689 nan 8.230 nan 0.000 0.480 91 G N 0.295 109.134 108.800 0.065 0.000 2.418 91 G HA2 -0.122 3.838 3.960 0.000 0.000 0.217 91 G HA3 -0.122 3.838 3.960 0.000 0.000 0.217 91 G C 1.640 176.591 174.900 0.085 0.000 1.158 91 G CA 0.936 46.078 45.100 0.069 0.000 0.771 91 G HN 0.578 nan 8.290 nan 0.000 0.545 92 L N 0.731 122.008 121.223 0.090 0.000 2.083 92 L HA -0.092 4.248 4.340 0.000 0.000 0.209 92 L C 3.206 180.178 176.870 0.171 0.000 1.083 92 L CA 1.182 56.081 54.840 0.100 0.000 0.752 92 L CB -0.295 41.796 42.059 0.054 0.000 0.899 92 L HN 0.188 nan 8.230 nan 0.000 0.433 93 S N -0.167 115.649 115.700 0.192 0.000 2.355 93 S HA -0.148 4.322 4.470 0.000 0.000 0.222 93 S C 2.185 176.942 174.600 0.262 0.000 1.031 93 S CA 1.174 59.543 58.200 0.281 0.000 0.993 93 S CB -0.290 62.886 63.200 -0.040 0.000 0.859 93 S HN 0.499 nan 8.310 nan 0.000 0.453 94 A N 1.506 124.409 122.820 0.138 0.000 1.933 94 A HA 0.101 4.421 4.320 0.000 0.000 0.218 94 A C 2.313 179.974 177.584 0.128 0.000 1.175 94 A CA 1.682 53.790 52.037 0.119 0.000 0.628 94 A CB -0.970 18.076 19.000 0.078 0.000 0.814 94 A HN 0.508 nan 8.150 nan 0.000 0.444 95 A N -1.409 121.491 122.820 0.133 0.000 1.898 95 A HA -0.082 4.238 4.320 0.000 0.000 0.216 95 A C 2.130 179.783 177.584 0.116 0.000 1.181 95 A CA 1.616 53.715 52.037 0.103 0.000 0.620 95 A CB -0.795 18.261 19.000 0.093 0.000 0.819 95 A HN 0.728 nan 8.150 nan 0.000 0.442 96 Y N 0.669 121.020 120.300 0.084 0.000 2.114 96 Y HA -0.191 4.359 4.550 0.000 0.000 0.284 96 Y C 2.360 178.312 175.900 0.088 0.000 1.143 96 Y CA 2.125 60.274 58.100 0.081 0.000 1.135 96 Y CB -0.454 38.080 38.460 0.124 0.000 0.980 96 Y HN 0.057 nan 8.280 nan 0.000 0.499 97 V N 0.162 120.175 119.914 0.165 0.000 2.295 97 V HA -0.293 3.827 4.120 0.000 0.000 0.246 97 V C 2.373 178.443 176.094 -0.040 0.000 1.049 97 V CA 1.879 64.217 62.300 0.063 0.000 1.024 97 V CB -0.975 30.978 31.823 0.216 0.000 0.648 97 V HN 0.472 nan 8.190 nan 0.000 0.447 98 L N 1.037 122.259 121.223 -0.001 0.000 2.046 98 L HA -0.147 4.193 4.340 0.000 0.000 0.208 98 L C 2.709 179.530 176.870 -0.082 0.000 1.077 98 L CA 2.473 57.296 54.840 -0.029 0.000 0.747 98 L CB -0.668 41.388 42.059 -0.005 0.000 0.896 98 L HN 0.524 nan 8.230 nan 0.000 0.432 99 S N -3.141 112.500 115.700 -0.098 0.000 2.423 99 S HA -0.134 4.336 4.470 0.000 0.000 0.231 99 S C 1.767 176.273 174.600 -0.158 0.000 1.014 99 S CA 1.365 59.497 58.200 -0.113 0.000 0.965 99 S CB -0.806 62.339 63.200 -0.092 0.000 0.785 99 S HN 0.497 nan 8.310 nan 0.000 0.495 100 T N 2.263 116.673 114.554 -0.239 0.000 2.937 100 T HA 0.293 4.643 4.350 0.000 0.000 0.260 100 T C 1.645 176.256 174.700 -0.148 0.000 1.051 100 T CA 0.784 62.733 62.100 -0.251 0.000 1.141 100 T CB -0.285 68.313 68.868 -0.449 0.000 0.879 100 T HN 0.276 nan 8.240 nan 0.000 0.459 101 L N 0.093 121.247 121.223 -0.115 0.000 2.179 101 L HA 0.115 4.455 4.340 0.000 0.000 0.208 101 L C 0.929 177.757 176.870 -0.070 0.000 1.096 101 L CA 0.776 55.577 54.840 -0.065 0.000 0.779 101 L CB 0.112 42.156 42.059 -0.025 0.000 0.922 101 L HN -0.046 nan 8.230 nan 0.000 0.443 102 R N -0.485 119.959 120.500 -0.093 0.000 2.564 102 R HA 0.239 4.579 4.340 0.000 0.000 0.282 102 R C -2.091 174.142 176.300 -0.111 0.000 1.573 102 R CA -1.762 54.270 56.100 -0.112 0.000 1.588 102 R CB 0.396 30.601 30.300 -0.159 0.000 1.154 102 R HN -0.047 nan 8.270 nan 0.000 0.606 103 P HA -0.095 nan 4.420 nan 0.000 0.230 103 P C 0.715 177.971 177.300 -0.074 0.000 1.158 103 P CA 0.867 63.920 63.100 -0.079 0.000 0.769 103 P CB 0.337 31.998 31.700 -0.066 0.000 0.807 104 D N -0.978 119.371 120.400 -0.084 0.000 2.323 104 D HA -0.053 4.587 4.640 0.000 0.000 0.209 104 D C 0.513 176.753 176.300 -0.100 0.000 0.973 104 D CA 0.443 54.395 54.000 -0.079 0.000 0.874 104 D CB -0.230 40.527 40.800 -0.073 0.000 0.930 104 D HN 0.203 nan 8.370 nan 0.000 0.521 105 L N 1.211 122.349 121.223 -0.142 0.000 2.289 105 L HA 0.332 4.672 4.340 0.000 0.000 0.285 105 L C 0.664 177.477 176.870 -0.095 0.000 1.049 105 L CA -0.920 53.816 54.840 -0.173 0.000 0.804 105 L CB 1.714 43.573 42.059 -0.333 0.000 1.195 105 L HN -0.163 nan 8.230 nan 0.000 0.428 106 R N 4.138 124.606 120.500 -0.055 0.000 2.316 106 R HA 0.396 4.736 4.340 0.000 0.000 0.314 106 R C -0.894 175.442 176.300 0.060 0.000 1.069 106 R CA -0.161 55.937 56.100 -0.003 0.000 0.959 106 R CB 0.305 30.572 30.300 -0.056 0.000 0.987 106 R HN 0.561 nan 8.270 nan 0.000 0.446 107 I N 4.274 124.900 120.570 0.093 0.000 2.339 107 I HA 0.215 4.385 4.170 0.000 0.000 0.290 107 I C -0.334 175.858 176.117 0.126 0.000 0.994 107 I CA -0.670 60.683 61.300 0.089 0.000 1.191 107 I CB 2.154 40.173 38.000 0.032 0.000 1.343 107 I HN 0.590 nan 8.210 nan 0.000 0.458 108 T N 7.222 121.857 114.554 0.136 0.000 2.772 108 T HA 0.547 4.897 4.350 0.000 0.000 0.288 108 T C -0.061 174.692 174.700 0.089 0.000 0.994 108 T CA -0.307 61.858 62.100 0.108 0.000 0.951 108 T CB 0.755 69.759 68.868 0.227 0.000 0.933 108 T HN 0.279 nan 8.240 nan 0.000 0.447 109 I N 3.369 123.973 120.570 0.056 0.000 2.321 109 I HA 0.394 4.564 4.170 0.000 0.000 0.291 109 I C -0.351 175.839 176.117 0.121 0.000 0.998 109 I CA -0.985 60.356 61.300 0.068 0.000 1.227 109 I CB 1.500 39.522 38.000 0.035 0.000 1.368 109 I HN 0.247 nan 8.210 nan 0.000 0.466 110 V N 5.492 125.467 119.914 0.101 0.000 2.334 110 V HA 0.302 4.422 4.120 0.000 0.000 0.281 110 V C -0.184 175.954 176.094 0.073 0.000 1.016 110 V CA -0.513 61.848 62.300 0.101 0.000 0.832 110 V CB 1.349 33.187 31.823 0.026 0.000 0.999 110 V HN 0.666 nan 8.190 nan 0.000 0.439 111 E N 4.143 124.404 120.200 0.102 0.000 2.165 111 E HA 0.680 5.030 4.350 0.000 0.000 0.266 111 E C 0.669 177.326 176.600 0.094 0.000 0.889 111 E CA -0.048 56.407 56.400 0.090 0.000 0.756 111 E CB 1.888 31.651 29.700 0.104 0.000 1.131 111 E HN 0.572 nan 8.360 nan 0.000 0.411 112 A N 3.856 126.714 122.820 0.064 0.000 1.933 112 A HA 0.137 4.457 4.320 0.000 0.000 0.218 112 A C 1.290 178.923 177.584 0.082 0.000 1.175 112 A CA 1.216 53.289 52.037 0.060 0.000 0.628 112 A CB -0.853 18.163 19.000 0.027 0.000 0.814 112 A HN 0.605 nan 8.150 nan 0.000 0.444 113 G N -1.629 107.224 108.800 0.087 0.000 2.539 113 G HA2 0.379 4.339 3.960 0.000 0.000 0.258 113 G HA3 0.379 4.339 3.960 0.000 0.000 0.258 113 G C 0.812 175.770 174.900 0.097 0.000 1.202 113 G CA 0.082 45.235 45.100 0.090 0.000 0.851 113 G HN 0.106 nan 8.290 nan 0.000 0.556 114 V N 1.363 121.321 119.914 0.073 0.000 2.427 114 V HA 0.032 4.152 4.120 0.000 0.000 0.248 114 V C 1.896 178.033 176.094 0.071 0.000 1.051 114 V CA 2.006 64.343 62.300 0.061 0.000 1.048 114 V CB -0.708 31.127 31.823 0.021 0.000 0.666 114 V HN 0.831 nan 8.190 nan 0.000 0.456 115 A N 1.521 124.388 122.820 0.078 0.000 2.276 115 A HA 0.684 5.004 4.320 0.000 0.000 0.316 115 A C -2.124 175.595 177.584 0.224 0.000 1.229 115 A CA -1.378 50.728 52.037 0.114 0.000 0.851 115 A CB 0.494 19.508 19.000 0.024 0.000 1.165 115 A HN 0.256 nan 8.150 nan 0.000 0.513 116 P HA 0.544 nan 4.420 nan 0.000 0.289 116 P C 0.765 178.304 177.300 0.397 0.000 1.299 116 P CA 0.855 64.106 63.100 0.252 0.000 0.766 116 P CB 1.097 32.901 31.700 0.173 0.000 1.226 117 G N -2.457 106.439 108.800 0.159 0.000 2.391 117 G HA2 0.033 3.993 3.960 0.000 0.000 0.204 117 G HA3 0.033 3.993 3.960 0.000 0.000 0.204 117 G C 0.688 175.531 174.900 -0.094 0.000 1.012 117 G CA 0.327 45.341 45.100 -0.143 0.000 0.651 117 G HN 0.944 nan 8.290 nan 0.000 0.494 118 G N -0.078 108.793 108.800 0.119 0.000 2.583 118 G HA2 0.202 4.162 3.960 0.000 0.000 0.292 118 G HA3 0.202 4.162 3.960 0.000 0.000 0.292 118 G C 1.276 176.265 174.900 0.148 0.000 1.203 118 G CA 1.656 46.824 45.100 0.114 0.000 0.987 118 G HN 1.995 nan 8.290 nan 0.000 0.554 119 G N -0.076 108.799 108.800 0.125 0.000 3.678 119 G HA2 0.630 4.591 3.960 0.000 0.000 0.287 119 G HA3 0.630 4.591 3.960 0.000 0.000 0.287 119 G C 0.629 175.681 174.900 0.254 0.000 1.280 119 G CA 1.265 46.473 45.100 0.180 0.000 1.118 119 G HN 1.772 nan 8.290 nan 0.000 0.563 120 A N -0.645 122.217 122.820 0.070 0.000 2.574 120 A HA 0.428 4.748 4.320 0.000 0.000 0.283 120 A C 0.902 178.335 177.584 -0.253 0.000 1.270 120 A CA -0.588 51.391 52.037 -0.096 0.000 0.945 120 A CB -0.217 18.681 19.000 -0.171 0.000 1.127 120 A HN 0.516 nan 8.150 nan 0.000 0.522 121 W N -0.545 120.827 121.300 0.120 0.000 3.177 121 W HA 0.492 5.152 4.660 0.000 0.000 0.309 121 W C 0.233 176.866 176.519 0.190 0.000 1.224 121 W CA -0.114 57.317 57.345 0.143 0.000 1.718 121 W CB 0.352 29.883 29.460 0.120 0.000 1.078 121 W HN 0.110 nan 8.180 nan 0.000 0.618 122 L N -1.786 119.616 121.223 0.298 0.000 2.301 122 L HA 0.776 5.116 4.340 0.000 0.000 0.249 122 L C 0.914 177.890 176.870 0.176 0.000 1.069 122 L CA -0.853 54.098 54.840 0.186 0.000 0.865 122 L CB 0.822 42.984 42.059 0.170 0.000 1.467 122 L HN -0.189 nan 8.230 nan 0.000 0.419 123 G N -1.002 107.884 108.800 0.143 0.000 3.227 123 G HA2 0.557 4.517 3.960 0.000 0.000 0.171 123 G HA3 0.557 4.517 3.960 0.000 0.000 0.171 123 G C -0.399 174.613 174.900 0.187 0.000 1.463 123 G CA -0.007 45.233 45.100 0.232 0.000 1.016 123 G HN 0.727 nan 8.290 nan 0.000 0.594 124 G N -1.743 107.145 108.800 0.147 0.000 2.388 124 G HA2 0.460 4.420 3.960 0.000 0.000 0.330 124 G HA3 0.460 4.420 3.960 0.000 0.000 0.330 124 G C 0.066 174.911 174.900 -0.092 0.000 1.142 124 G CA -0.001 45.132 45.100 0.055 0.000 0.908 124 G HN 0.734 nan 8.290 nan 0.000 0.473 125 Q N 0.363 120.045 119.800 -0.198 0.000 2.475 125 Q HA -0.181 4.159 4.340 0.000 0.000 0.280 125 Q C 0.763 176.312 176.000 -0.752 0.000 1.234 125 Q CA 0.706 56.244 55.803 -0.442 0.000 0.873 125 Q CB -1.131 27.313 28.738 -0.489 0.000 1.256 125 Q HN 0.839 nan 8.270 nan 0.000 0.475 126 L N -3.551 117.442 121.223 -0.384 0.000 4.937 126 L HA -0.286 4.054 4.340 0.000 0.000 0.422 126 L C 0.033 176.794 176.870 -0.181 0.000 1.059 126 L CA 0.769 55.456 54.840 -0.256 0.000 1.111 126 L CB -1.660 40.260 42.059 -0.233 0.000 2.033 126 L HN 0.224 nan 8.230 nan 0.000 0.708 127 F N -0.192 119.766 119.950 0.013 0.000 2.375 127 F HA 0.295 4.822 4.527 0.000 0.000 0.313 127 F C 1.843 177.592 175.800 -0.084 0.000 1.176 127 F CA 0.262 58.250 58.000 -0.020 0.000 1.142 127 F CB 0.579 39.575 39.000 -0.007 0.000 1.275 127 F HN -0.210 nan 8.300 nan 0.000 0.544 128 S N -0.014 115.710 115.700 0.039 0.000 2.412 128 S HA 0.209 4.679 4.470 0.000 0.000 0.223 128 S C 0.862 175.343 174.600 -0.198 0.000 1.048 128 S CA 0.253 58.247 58.200 -0.343 0.000 0.954 128 S CB -0.414 62.432 63.200 -0.590 0.000 0.840 128 S HN 0.701 nan 8.310 nan 0.000 0.503 129 A N 2.568 125.365 122.820 -0.038 0.000 2.598 129 A HA 0.128 4.448 4.320 0.000 0.000 0.239 129 A C 0.028 177.645 177.584 0.054 0.000 1.032 129 A CA 0.572 52.625 52.037 0.027 0.000 0.760 129 A CB -0.480 18.554 19.000 0.057 0.000 0.946 129 A HN 0.545 nan 8.150 nan 0.000 0.512 130 M N 4.681 124.301 119.600 0.033 0.000 2.101 130 M HA 0.459 4.939 4.480 0.000 0.000 0.340 130 M C -1.284 175.068 176.300 0.087 0.000 1.057 130 M CA -0.440 54.862 55.300 0.003 0.000 0.984 130 M CB 0.839 33.295 32.600 -0.240 0.000 1.560 130 M HN 0.400 nan 8.290 nan 0.000 0.435 131 V N 6.866 126.887 119.914 0.179 0.000 2.439 131 V HA 0.462 4.582 4.120 0.000 0.000 0.282 131 V C -0.087 176.085 176.094 0.129 0.000 1.039 131 V CA -0.211 62.178 62.300 0.149 0.000 0.913 131 V CB 1.606 33.469 31.823 0.067 0.000 0.983 131 V HN 0.914 nan 8.190 nan 0.000 0.460 132 M N 5.016 124.672 119.600 0.092 0.000 2.165 132 M HA 0.483 4.963 4.480 0.000 0.000 0.283 132 M C -0.450 175.879 176.300 0.047 0.000 0.978 132 M CA -0.526 54.790 55.300 0.028 0.000 0.948 132 M CB 2.246 34.812 32.600 -0.055 0.000 1.599 132 M HN 0.584 nan 8.290 nan 0.000 0.450 133 R N 2.153 122.676 120.500 0.037 0.000 2.539 133 R HA 0.303 4.643 4.340 0.000 0.000 0.275 133 R C -0.186 176.122 176.300 0.015 0.000 1.077 133 R CA -0.240 55.897 56.100 0.061 0.000 1.097 133 R CB 0.814 31.129 30.300 0.025 0.000 1.018 133 R HN 0.495 nan 8.270 nan 0.000 0.483 134 K N 2.864 123.276 120.400 0.019 0.000 2.380 134 K HA 0.040 4.360 4.320 0.000 0.000 0.267 134 K C -1.520 175.078 176.600 -0.004 0.000 0.990 134 K CA -0.962 55.319 56.287 -0.010 0.000 0.946 134 K CB 0.378 32.874 32.500 -0.006 0.000 0.937 134 K HN 0.456 nan 8.250 nan 0.000 0.491 135 P HA 0.105 nan 4.420 nan 0.000 0.249 135 P C 0.119 177.419 177.300 -0.001 0.000 1.583 135 P CA 0.107 63.205 63.100 -0.004 0.000 0.988 135 P CB 0.249 31.954 31.700 0.008 0.000 1.530 136 A N 1.736 124.546 122.820 -0.016 0.000 2.070 136 A HA -0.184 4.136 4.320 0.000 0.000 0.220 136 A C 1.912 179.501 177.584 0.008 0.000 1.159 136 A CA 1.642 53.679 52.037 0.000 0.000 0.656 136 A CB -0.869 18.111 19.000 -0.033 0.000 0.800 136 A HN 0.335 nan 8.150 nan 0.000 0.453 137 D N 0.239 120.579 120.400 -0.100 0.000 2.265 137 D HA -0.124 4.516 4.640 0.000 0.000 0.208 137 D C 1.630 177.920 176.300 -0.017 0.000 0.977 137 D CA 1.389 55.247 54.000 -0.238 0.000 0.871 137 D CB -0.846 39.711 40.800 -0.406 0.000 0.925 137 D HN 0.273 nan 8.370 nan 0.000 0.485 138 V N 0.217 120.164 119.914 0.054 0.000 2.407 138 V HA -0.205 3.915 4.120 0.000 0.000 0.248 138 V C 2.245 178.423 176.094 0.139 0.000 1.055 138 V CA 1.417 63.776 62.300 0.099 0.000 1.049 138 V CB -0.823 31.057 31.823 0.094 0.000 0.662 138 V HN 0.077 nan 8.190 nan 0.000 0.455 139 F N 0.463 120.431 119.950 0.030 0.000 2.113 139 F HA -0.116 4.411 4.527 0.000 0.000 0.297 139 F C 2.085 177.925 175.800 0.066 0.000 1.103 139 F CA 1.542 59.573 58.000 0.052 0.000 1.248 139 F CB -0.307 38.729 39.000 0.061 0.000 0.999 139 F HN 0.006 nan 8.300 nan 0.000 0.475 140 L N -0.008 121.298 121.223 0.139 0.000 2.043 140 L HA -0.283 4.057 4.340 0.000 0.000 0.212 140 L C 2.184 179.087 176.870 0.056 0.000 1.075 140 L CA 1.590 56.504 54.840 0.122 0.000 0.752 140 L CB -0.963 41.216 42.059 0.200 0.000 0.891 140 L HN 0.140 nan 8.230 nan 0.000 0.432 141 D N -0.255 120.213 120.400 0.113 0.000 2.097 141 D HA -0.213 4.427 4.640 0.000 0.000 0.195 141 D C 2.039 178.308 176.300 -0.051 0.000 0.989 141 D CA 1.283 55.330 54.000 0.078 0.000 0.827 141 D CB -0.083 40.781 40.800 0.106 0.000 0.966 141 D HN 0.272 nan 8.370 nan 0.000 0.456 142 E N 0.847 120.976 120.200 -0.118 0.000 2.070 142 E HA -0.169 4.181 4.350 0.000 0.000 0.197 142 E C 1.817 178.231 176.600 -0.310 0.000 1.004 142 E CA 1.465 57.761 56.400 -0.173 0.000 0.805 142 E CB -0.139 29.443 29.700 -0.198 0.000 0.744 142 E HN 0.250 nan 8.360 nan 0.000 0.451 143 V N -2.698 116.871 119.914 -0.575 0.000 3.633 143 V HA 0.419 4.540 4.120 0.000 0.000 0.283 143 V C 1.189 177.084 176.094 -0.332 0.000 1.305 143 V CA 0.418 62.329 62.300 -0.648 0.000 1.153 143 V CB -0.579 30.656 31.823 -0.979 0.000 0.950 143 V HN 0.366 nan 8.190 nan 0.000 0.432 144 G N 0.344 109.029 108.800 -0.192 0.000 2.272 144 G HA2 -0.178 3.782 3.960 0.000 0.000 0.280 144 G HA3 -0.178 3.782 3.960 0.000 0.000 0.280 144 G C -0.152 174.703 174.900 -0.076 0.000 1.067 144 G CA 0.244 45.280 45.100 -0.106 0.000 0.902 144 G HN 0.937 nan 8.290 nan 0.000 0.500 145 V N 2.431 122.332 119.914 -0.022 0.000 2.357 145 V HA 0.486 4.606 4.120 0.000 0.000 0.284 145 V C -0.999 175.170 176.094 0.126 0.000 1.018 145 V CA -1.391 60.944 62.300 0.058 0.000 0.841 145 V CB 1.818 33.731 31.823 0.150 0.000 0.991 145 V HN 0.348 nan 8.190 nan 0.000 0.437 146 P HA 0.353 nan 4.420 nan 0.000 0.272 146 P C -1.490 175.831 177.300 0.036 0.000 1.240 146 P CA 0.108 63.150 63.100 -0.096 0.000 0.791 146 P CB 0.908 32.549 31.700 -0.098 0.000 0.978 147 Y N -3.538 116.773 120.300 0.017 0.000 2.750 147 Y HA 0.513 5.063 4.550 0.000 0.000 0.335 147 Y C -1.183 174.718 175.900 0.002 0.000 1.252 147 Y CA -1.295 56.816 58.100 0.020 0.000 1.064 147 Y CB 0.511 38.987 38.460 0.026 0.000 1.321 147 Y HN 0.252 nan 8.280 nan 0.000 0.451 148 E N 1.465 121.811 120.200 0.244 0.000 2.113 148 E HA 0.158 4.508 4.350 0.000 0.000 0.273 148 E C -1.466 175.223 176.600 0.148 0.000 0.924 148 E CA -0.890 55.583 56.400 0.123 0.000 0.764 148 E CB 1.364 31.101 29.700 0.062 0.000 1.104 148 E HN 0.468 nan 8.360 nan 0.000 0.406 149 D N 3.374 123.856 120.400 0.136 0.000 2.338 149 D HA -0.021 4.619 4.640 0.000 0.000 0.255 149 D C 0.153 176.383 176.300 -0.118 0.000 1.237 149 D CA 0.228 54.261 54.000 0.054 0.000 0.883 149 D CB 0.772 41.628 40.800 0.094 0.000 1.087 149 D HN 0.356 nan 8.370 nan 0.000 0.485 150 E N 2.388 122.385 120.200 -0.338 0.000 2.481 150 E HA 0.196 4.546 4.350 0.000 0.000 0.198 150 E C 1.155 177.506 176.600 -0.416 0.000 1.027 150 E CA 0.202 56.297 56.400 -0.509 0.000 0.900 150 E CB 0.978 29.988 29.700 -1.148 0.000 0.993 150 E HN 0.801 nan 8.360 nan 0.000 0.482 151 G N 1.712 110.353 108.800 -0.265 0.000 2.134 151 G HA2 -0.228 3.732 3.960 0.000 0.000 0.225 151 G HA3 -0.228 3.732 3.960 0.000 0.000 0.225 151 G C 0.508 175.367 174.900 -0.068 0.000 1.944 151 G CA 0.041 45.067 45.100 -0.123 0.000 1.512 151 G HN 0.171 nan 8.290 nan 0.000 0.493 152 D N 0.727 121.133 120.400 0.009 0.000 2.323 152 D HA 0.261 4.901 4.640 0.000 0.000 0.209 152 D C 0.725 177.113 176.300 0.147 0.000 0.973 152 D CA 1.591 55.647 54.000 0.093 0.000 0.874 152 D CB 0.240 41.131 40.800 0.152 0.000 0.930 152 D HN 0.612 nan 8.370 nan 0.000 0.521 153 Y N -1.039 119.250 120.300 -0.017 0.000 2.588 153 Y HA 0.541 5.091 4.550 0.000 0.000 0.343 153 Y C -0.617 175.265 175.900 -0.030 0.000 1.065 153 Y CA -1.765 56.315 58.100 -0.033 0.000 1.038 153 Y CB 0.905 39.352 38.460 -0.022 0.000 1.297 153 Y HN -0.238 nan 8.280 nan 0.000 0.467 154 V N -0.251 119.644 119.914 -0.032 0.000 3.019 154 V HA 0.944 5.064 4.120 0.000 0.000 0.317 154 V C -1.261 174.882 176.094 0.082 0.000 1.094 154 V CA -1.234 61.013 62.300 -0.088 0.000 1.000 154 V CB 1.547 33.171 31.823 -0.332 0.000 1.060 154 V HN 0.808 nan 8.190 nan 0.000 0.443 155 V N 2.159 122.150 119.914 0.127 0.000 2.525 155 V HA 0.456 4.576 4.120 0.000 0.000 0.299 155 V C -0.239 175.955 176.094 0.167 0.000 1.034 155 V CA -0.528 61.869 62.300 0.162 0.000 0.863 155 V CB 1.715 33.642 31.823 0.175 0.000 0.999 155 V HN 0.814 nan 8.190 nan 0.000 0.423 156 V N 4.798 124.792 119.914 0.133 0.000 2.432 156 V HA 0.222 4.342 4.120 0.000 0.000 0.275 156 V C 1.594 177.761 176.094 0.121 0.000 1.043 156 V CA -0.246 62.140 62.300 0.143 0.000 0.925 156 V CB 1.164 33.056 31.823 0.115 0.000 0.985 156 V HN 0.956 nan 8.190 nan 0.000 0.466 157 K N 2.503 122.980 120.400 0.127 0.000 2.117 157 K HA -0.239 4.081 4.320 0.000 0.000 0.215 157 K C 0.642 177.344 176.600 0.170 0.000 1.053 157 K CA 1.948 58.311 56.287 0.127 0.000 0.935 157 K CB -0.003 32.568 32.500 0.118 0.000 0.719 157 K HN 0.788 nan 8.250 nan 0.000 0.460 158 H N -2.999 116.113 119.070 0.069 0.000 3.029 158 H HA 0.265 4.821 4.556 0.000 0.000 0.358 158 H C -0.006 175.351 175.328 0.049 0.000 1.129 158 H CA 0.184 56.276 56.048 0.073 0.000 1.230 158 H CB 1.997 31.814 29.762 0.091 0.000 1.827 158 H HN 0.078 nan 8.280 nan 0.000 0.530 159 A N 4.036 127.005 122.820 0.248 0.000 1.917 159 A HA -0.193 4.127 4.320 0.000 0.000 0.219 159 A C 2.309 180.008 177.584 0.191 0.000 1.182 159 A CA 2.362 54.436 52.037 0.062 0.000 0.633 159 A CB -0.945 17.976 19.000 -0.131 0.000 0.819 159 A HN 0.794 nan 8.150 nan 0.000 0.448 160 A N -0.773 122.320 122.820 0.455 0.000 2.032 160 A HA -0.070 4.250 4.320 0.000 0.000 0.221 160 A C 2.093 179.750 177.584 0.122 0.000 1.165 160 A CA 1.813 54.020 52.037 0.282 0.000 0.645 160 A CB -0.551 18.581 19.000 0.220 0.000 0.807 160 A HN 0.769 nan 8.150 nan 0.000 0.453 161 L N -1.395 119.892 121.223 0.107 0.000 2.017 161 L HA -0.071 4.269 4.340 0.000 0.000 0.208 161 L C 2.182 179.075 176.870 0.039 0.000 1.073 161 L CA 2.429 57.309 54.840 0.068 0.000 0.745 161 L CB -0.917 41.199 42.059 0.095 0.000 0.894 161 L HN 0.447 nan 8.230 nan 0.000 0.432 162 F N 0.012 119.926 119.950 -0.060 0.000 2.075 162 F HA -0.221 4.306 4.527 0.000 0.000 0.297 162 F C 2.217 177.930 175.800 -0.146 0.000 1.113 162 F CA 2.348 60.291 58.000 -0.096 0.000 1.218 162 F CB -0.839 38.087 39.000 -0.122 0.000 0.984 162 F HN 0.097 nan 8.300 nan 0.000 0.472 163 T N 0.315 114.753 114.554 -0.193 0.000 2.643 163 T HA -0.234 4.116 4.350 0.000 0.000 0.264 163 T C 2.284 176.763 174.700 -0.368 0.000 1.045 163 T CA 2.343 64.179 62.100 -0.439 0.000 1.155 163 T CB -0.864 67.525 68.868 -0.798 0.000 0.863 163 T HN 0.519 nan 8.240 nan 0.000 0.420 164 S N 1.483 117.078 115.700 -0.175 0.000 2.365 164 S HA -0.220 4.250 4.470 0.000 0.000 0.225 164 S C 2.153 176.698 174.600 -0.092 0.000 1.039 164 S CA 2.024 60.224 58.200 -0.000 0.000 1.033 164 S CB -1.442 61.829 63.200 0.120 0.000 0.887 164 S HN 0.513 nan 8.310 nan 0.000 0.447 165 T N 2.438 116.897 114.554 -0.158 0.000 2.622 165 T HA -0.067 4.283 4.350 0.000 0.000 0.266 165 T C 1.970 176.514 174.700 -0.260 0.000 1.047 165 T CA 1.639 63.626 62.100 -0.188 0.000 1.159 165 T CB -0.853 67.894 68.868 -0.203 0.000 0.863 165 T HN 0.288 nan 8.240 nan 0.000 0.422 166 V N 1.562 121.208 119.914 -0.445 0.000 2.332 166 V HA -0.133 3.987 4.120 0.000 0.000 0.248 166 V C 2.461 178.431 176.094 -0.207 0.000 1.055 166 V CA 1.366 63.403 62.300 -0.439 0.000 1.038 166 V CB -0.762 30.660 31.823 -0.668 0.000 0.651 166 V HN 0.291 nan 8.190 nan 0.000 0.450 167 L N 0.169 121.280 121.223 -0.186 0.000 2.012 167 L HA -0.172 4.168 4.340 0.000 0.000 0.210 167 L C 2.666 179.518 176.870 -0.029 0.000 1.073 167 L CA 2.454 57.251 54.840 -0.072 0.000 0.748 167 L CB -0.984 41.051 42.059 -0.041 0.000 0.891 167 L HN 0.369 nan 8.230 nan 0.000 0.431 168 S N -0.945 114.729 115.700 -0.042 0.000 2.353 168 S HA -0.230 4.240 4.470 0.000 0.000 0.222 168 S C 2.058 176.654 174.600 -0.006 0.000 1.035 168 S CA 1.630 59.819 58.200 -0.019 0.000 1.025 168 S CB -0.182 63.001 63.200 -0.028 0.000 0.902 168 S HN 0.538 nan 8.310 nan 0.000 0.440 169 K N 0.281 120.675 120.400 -0.011 0.000 2.057 169 K HA -0.016 4.304 4.320 0.000 0.000 0.206 169 K C 2.084 178.738 176.600 0.089 0.000 1.050 169 K CA 1.342 57.658 56.287 0.048 0.000 0.935 169 K CB -0.440 32.107 32.500 0.078 0.000 0.715 169 K HN 0.253 nan 8.250 nan 0.000 0.439 170 V N 1.988 121.960 119.914 0.097 0.000 2.343 170 V HA -0.221 3.899 4.120 0.000 0.000 0.247 170 V C 2.127 178.241 176.094 0.033 0.000 1.051 170 V CA 1.581 63.935 62.300 0.090 0.000 1.036 170 V CB -0.357 31.517 31.823 0.086 0.000 0.654 170 V HN 0.283 nan 8.190 nan 0.000 0.451 171 L N -0.551 120.683 121.223 0.019 0.000 2.465 171 L HA -0.143 4.197 4.340 0.000 0.000 0.224 171 L C 2.419 179.288 176.870 -0.002 0.000 1.145 171 L CA 1.030 55.871 54.840 0.001 0.000 0.834 171 L CB -0.421 41.640 42.059 0.003 0.000 0.944 171 L HN 0.422 nan 8.230 nan 0.000 0.451 172 Q N -0.637 119.167 119.800 0.006 0.000 2.389 172 Q HA 0.035 4.375 4.340 0.000 0.000 0.204 172 Q C 0.328 176.325 176.000 -0.005 0.000 0.944 172 Q CA 0.008 55.812 55.803 0.002 0.000 0.908 172 Q CB 0.283 29.026 28.738 0.008 0.000 1.002 172 Q HN 0.253 nan 8.270 nan 0.000 0.493 173 R N 2.352 122.847 120.500 -0.008 0.000 2.484 173 R HA -0.003 4.337 4.340 0.000 0.000 0.293 173 R C -1.593 174.695 176.300 -0.020 0.000 1.023 173 R CA -1.147 54.940 56.100 -0.022 0.000 1.037 173 R CB -0.115 30.166 30.300 -0.033 0.000 0.951 173 R HN 0.141 nan 8.270 nan 0.000 0.418 174 P HA -0.081 nan 4.420 nan 0.000 0.234 174 P C 0.156 177.448 177.300 -0.013 0.000 1.167 174 P CA 0.864 63.953 63.100 -0.017 0.000 0.763 174 P CB 0.368 32.057 31.700 -0.019 0.000 0.835 175 N N -0.758 117.933 118.700 -0.015 0.000 2.184 175 N HA 0.059 4.799 4.740 0.000 0.000 0.206 175 N C 0.002 175.529 175.510 0.028 0.000 1.151 175 N CA -0.152 52.896 53.050 -0.004 0.000 0.878 175 N CB 0.045 38.515 38.487 -0.028 0.000 1.014 175 N HN -0.054 nan 8.380 nan 0.000 0.512 176 V N 0.794 120.713 119.914 0.009 0.000 2.612 176 V HA 0.454 4.574 4.120 0.000 0.000 0.301 176 V C -0.258 175.799 176.094 -0.062 0.000 1.046 176 V CA -0.697 61.601 62.300 -0.004 0.000 0.946 176 V CB 1.657 33.468 31.823 -0.020 0.000 1.003 176 V HN 0.152 nan 8.190 nan 0.000 0.459 177 K N 3.476 123.774 120.400 -0.169 0.000 2.535 177 K HA 0.554 4.874 4.320 0.000 0.000 0.250 177 K C -1.653 174.690 176.600 -0.429 0.000 0.948 177 K CA -0.518 55.515 56.287 -0.423 0.000 0.796 177 K CB 1.522 33.474 32.500 -0.913 0.000 1.216 177 K HN 0.485 nan 8.250 nan 0.000 0.432 178 L N 5.632 126.639 121.223 -0.361 0.000 2.272 178 L HA 0.545 4.885 4.340 0.000 0.000 0.284 178 L C -1.576 175.159 176.870 -0.224 0.000 1.045 178 L CA -0.026 54.692 54.840 -0.203 0.000 0.842 178 L CB -0.157 41.861 42.059 -0.069 0.000 1.224 178 L HN 0.568 nan 8.230 nan 0.000 0.430 179 F N 5.421 125.365 119.950 -0.009 0.000 2.451 179 F HA 0.336 4.863 4.527 0.000 0.000 0.356 179 F C 0.772 176.635 175.800 0.105 0.000 1.178 179 F CA -0.588 57.450 58.000 0.063 0.000 1.210 179 F CB -0.372 38.617 39.000 -0.018 0.000 1.504 179 F HN 0.613 nan 8.300 nan 0.000 0.598 180 N N 1.243 120.103 118.700 0.266 0.000 2.434 180 N HA 0.449 5.189 4.740 0.000 0.000 0.266 180 N C 0.783 176.454 175.510 0.268 0.000 1.223 180 N CA 0.170 53.347 53.050 0.212 0.000 0.972 180 N CB 1.095 39.671 38.487 0.148 0.000 1.207 180 N HN 0.527 nan 8.380 nan 0.000 0.525 181 A N -1.767 121.177 122.820 0.207 0.000 2.899 181 A HA -0.167 4.153 4.320 0.000 0.000 0.257 181 A C -0.103 177.685 177.584 0.340 0.000 1.335 181 A CA 1.380 53.553 52.037 0.226 0.000 0.924 181 A CB -2.486 16.628 19.000 0.191 0.000 1.105 181 A HN 0.809 nan 8.150 nan 0.000 0.765 182 T N 0.911 115.620 114.554 0.259 0.000 2.792 182 T HA 0.608 4.958 4.350 0.000 0.000 0.280 182 T C -0.128 174.596 174.700 0.041 0.000 0.990 182 T CA 0.251 62.443 62.100 0.153 0.000 0.960 182 T CB 1.720 70.638 68.868 0.083 0.000 0.939 182 T HN 0.374 nan 8.240 nan 0.000 0.439 183 T N 2.307 116.849 114.554 -0.019 0.000 2.855 183 T HA 0.464 4.814 4.350 0.000 0.000 0.281 183 T C 0.028 174.618 174.700 -0.184 0.000 1.007 183 T CA -0.523 61.525 62.100 -0.087 0.000 1.009 183 T CB 1.300 70.129 68.868 -0.066 0.000 0.983 183 T HN 0.345 nan 8.240 nan 0.000 0.455 184 V N 3.980 123.710 119.914 -0.307 0.000 2.389 184 V HA 0.160 4.280 4.120 0.000 0.000 0.264 184 V C 1.105 176.767 176.094 -0.721 0.000 1.049 184 V CA 0.102 62.126 62.300 -0.461 0.000 0.932 184 V CB 0.642 32.155 31.823 -0.517 0.000 1.011 184 V HN 0.933 nan 8.190 nan 0.000 0.475 185 E N 2.478 122.463 120.200 -0.359 0.000 2.400 185 E HA 0.124 4.474 4.350 0.000 0.000 0.195 185 E C 0.078 176.772 176.600 0.157 0.000 1.012 185 E CA 0.210 56.530 56.400 -0.134 0.000 0.875 185 E CB 0.610 30.328 29.700 0.031 0.000 0.859 185 E HN 0.704 nan 8.360 nan 0.000 0.498 186 D N -0.694 119.798 120.400 0.153 0.000 2.671 186 D HA 0.288 4.928 4.640 0.000 0.000 0.273 186 D C -1.526 174.940 176.300 0.277 0.000 1.264 186 D CA -0.525 53.713 54.000 0.397 0.000 0.788 186 D CB 1.447 42.356 40.800 0.182 0.000 1.324 186 D HN -0.139 nan 8.370 nan 0.000 0.424 187 L N 1.391 122.762 121.223 0.246 0.000 2.334 187 L HA 0.551 4.891 4.340 0.000 0.000 0.275 187 L C 0.345 177.262 176.870 0.078 0.000 1.036 187 L CA -0.920 54.014 54.840 0.157 0.000 0.807 187 L CB 1.574 43.715 42.059 0.137 0.000 1.231 187 L HN 0.313 nan 8.230 nan 0.000 0.438 188 I N 1.723 122.323 120.570 0.051 0.000 2.428 188 I HA 0.224 4.394 4.170 0.000 0.000 0.289 188 I C 0.401 176.533 176.117 0.024 0.000 1.019 188 I CA 0.079 61.395 61.300 0.027 0.000 1.351 188 I CB 1.582 39.590 38.000 0.013 0.000 1.412 188 I HN 0.702 nan 8.210 nan 0.000 0.513 189 T N 4.212 118.776 114.554 0.017 0.000 2.930 189 T HA 0.704 5.054 4.350 0.000 0.000 0.290 189 T C -0.370 174.335 174.700 0.009 0.000 1.052 189 T CA -1.090 61.018 62.100 0.014 0.000 1.017 189 T CB 2.362 71.239 68.868 0.014 0.000 1.137 189 T HN 0.394 nan 8.240 nan 0.000 0.511 190 R N 0.541 121.047 120.500 0.010 0.000 2.668 190 R HA 0.423 4.763 4.340 0.000 0.000 0.272 190 R C -0.927 175.388 176.300 0.024 0.000 1.019 190 R CA -0.862 55.245 56.100 0.011 0.000 0.894 190 R CB 2.277 32.579 30.300 0.003 0.000 1.228 190 R HN 0.735 nan 8.270 nan 0.000 0.460 191 K N 1.277 121.696 120.400 0.032 0.000 2.295 191 K HA 0.157 4.477 4.320 0.000 0.000 0.270 191 K C 0.327 176.999 176.600 0.120 0.000 1.011 191 K CA -0.058 56.263 56.287 0.056 0.000 0.953 191 K CB 0.389 32.912 32.500 0.040 0.000 0.956 191 K HN 0.597 nan 8.250 nan 0.000 0.477 211 V N -0.545 119.397 119.914 0.047 0.000 3.046 211 V HA 0.763 4.883 4.120 0.000 0.000 0.316 211 V C -0.880 175.230 176.094 0.026 0.000 1.104 211 V CA -0.971 61.351 62.300 0.038 0.000 1.006 211 V CB 1.771 33.606 31.823 0.020 0.000 1.058 211 V HN 0.865 nan 8.190 nan 0.000 0.440 212 R N 1.944 122.454 120.500 0.017 0.000 2.494 212 R HA 0.621 4.961 4.340 0.000 0.000 0.305 212 R C -1.167 175.136 176.300 0.004 0.000 0.959 212 R CA -0.840 55.261 56.100 0.001 0.000 0.864 212 R CB 1.508 31.799 30.300 -0.014 0.000 1.159 212 R HN 0.771 nan 8.270 nan 0.000 0.446 213 I N 4.196 124.770 120.570 0.006 0.000 2.396 213 I HA 0.182 4.353 4.170 0.000 0.000 0.289 213 I C 0.708 176.831 176.117 0.010 0.000 1.056 213 I CA 0.142 61.451 61.300 0.016 0.000 1.365 213 I CB 0.925 38.942 38.000 0.028 0.000 1.407 213 I HN 0.835 nan 8.210 nan 0.000 0.509 214 A N 4.707 127.533 122.820 0.010 0.000 2.589 214 A HA 0.709 5.029 4.320 0.000 0.000 0.283 214 A C 0.695 178.284 177.584 0.008 0.000 1.187 214 A CA 0.291 52.328 52.037 0.001 0.000 0.957 214 A CB 0.119 19.114 19.000 -0.008 0.000 1.175 214 A HN 0.924 nan 8.150 nan 0.000 0.532 215 G N -1.257 107.555 108.800 0.020 0.000 2.345 215 G HA2 0.509 4.469 3.960 0.000 0.000 0.285 215 G HA3 0.509 4.469 3.960 0.000 0.000 0.285 215 G C -1.198 173.716 174.900 0.024 0.000 1.297 215 G CA 0.238 45.348 45.100 0.017 0.000 0.875 215 G HN 1.461 nan 8.290 nan 0.000 0.506 216 V N -2.639 117.276 119.914 0.002 0.000 2.841 216 V HA 0.842 4.962 4.120 0.000 0.000 0.310 216 V C -0.323 175.746 176.094 -0.042 0.000 1.090 216 V CA -1.097 61.199 62.300 -0.006 0.000 0.930 216 V CB 1.531 33.337 31.823 -0.029 0.000 1.014 216 V HN 1.122 nan 8.190 nan 0.000 0.425 217 V N 3.922 123.815 119.914 -0.034 0.000 2.385 217 V HA 0.580 4.700 4.120 0.000 0.000 0.269 217 V C 0.946 176.977 176.094 -0.106 0.000 1.043 217 V CA 0.607 62.876 62.300 -0.052 0.000 0.906 217 V CB 0.868 32.687 31.823 -0.007 0.000 0.995 217 V HN 1.239 nan 8.190 nan 0.000 0.467 218 T N 2.030 116.499 114.554 -0.141 0.000 2.889 218 T HA 0.738 5.088 4.350 0.000 0.000 0.278 218 T C -0.351 174.237 174.700 -0.186 0.000 0.995 218 T CA -0.761 61.224 62.100 -0.192 0.000 0.966 218 T CB 2.203 70.907 68.868 -0.273 0.000 1.237 218 T HN 0.559 nan 8.240 nan 0.000 0.591 219 N N -1.911 116.646 118.700 -0.238 0.000 4.310 219 N HA 0.092 4.832 4.740 0.000 0.000 0.212 219 N C -2.180 173.213 175.510 -0.195 0.000 1.277 219 N CA -0.725 52.183 53.050 -0.235 0.000 0.854 219 N CB 0.355 38.809 38.487 -0.055 0.000 1.480 219 N HN 0.838 nan 8.380 nan 0.000 0.489 220 W N 1.246 122.542 121.300 -0.007 0.000 2.216 220 W HA 0.186 4.846 4.660 0.000 0.000 0.326 220 W C 1.804 178.303 176.519 -0.033 0.000 1.319 220 W CA -0.328 57.014 57.345 -0.005 0.000 1.213 220 W CB 0.440 29.901 29.460 0.001 0.000 1.171 220 W HN 0.445 nan 8.180 nan 0.000 0.557 221 T N 2.445 117.144 114.554 0.241 0.000 2.635 221 T HA -0.272 4.078 4.350 0.000 0.000 0.267 221 T C 1.847 176.576 174.700 0.049 0.000 1.040 221 T CA 1.388 63.546 62.100 0.097 0.000 1.156 221 T CB -0.371 68.548 68.868 0.086 0.000 0.863 221 T HN 0.389 nan 8.240 nan 0.000 0.430 222 L N 0.780 122.059 121.223 0.093 0.000 2.187 222 L HA -0.110 4.230 4.340 0.000 0.000 0.213 222 L C 2.558 179.483 176.870 0.092 0.000 1.100 222 L CA 0.795 55.696 54.840 0.102 0.000 0.765 222 L CB -0.689 41.439 42.059 0.114 0.000 0.904 222 L HN 0.194 nan 8.230 nan 0.000 0.437 223 V N -1.360 118.588 119.914 0.057 0.000 2.407 223 V HA -0.190 3.930 4.120 0.000 0.000 0.245 223 V C 2.464 178.312 176.094 -0.410 0.000 1.041 223 V CA 1.743 64.004 62.300 -0.065 0.000 1.040 223 V CB -0.090 31.758 31.823 0.042 0.000 0.671 223 V HN 0.362 nan 8.190 nan 0.000 0.455 224 S N 0.046 115.569 115.700 -0.296 0.000 2.399 224 S HA -0.138 4.332 4.470 0.000 0.000 0.231 224 S C 1.821 176.259 174.600 -0.269 0.000 1.022 224 S CA 1.629 59.642 58.200 -0.311 0.000 0.983 224 S CB -0.316 62.840 63.200 -0.074 0.000 0.803 224 S HN 0.513 nan 8.310 nan 0.000 0.480 225 M N 0.394 119.812 119.600 -0.304 0.000 2.558 225 M HA 0.055 4.535 4.480 0.000 0.000 0.255 225 M C 0.202 176.095 176.300 -0.678 0.000 1.113 225 M CA 0.880 55.911 55.300 -0.447 0.000 1.097 225 M CB 0.005 32.279 32.600 -0.542 0.000 1.426 225 M HN 0.229 nan 8.290 nan 0.000 0.488 226 H N -1.615 117.396 119.070 -0.099 0.000 2.562 226 H HA 0.217 4.773 4.556 0.000 0.000 0.249 226 H C 0.402 175.718 175.328 -0.020 0.000 1.195 226 H CA -0.218 55.804 56.048 -0.043 0.000 0.938 226 H CB -0.127 29.615 29.762 -0.034 0.000 1.891 226 H HN 0.223 nan 8.280 nan 0.000 0.595 227 H N 0.760 119.875 119.070 0.076 0.000 2.566 227 H HA -0.030 4.526 4.556 0.000 0.000 0.277 227 H C 0.287 175.654 175.328 0.064 0.000 1.046 227 H CA 0.604 56.692 56.048 0.066 0.000 1.172 227 H CB 0.337 30.124 29.762 0.041 0.000 1.319 227 H HN 0.542 nan 8.280 nan 0.000 0.621 228 D N -1.102 119.406 120.400 0.180 0.000 2.415 228 D HA -0.025 4.615 4.640 0.000 0.000 0.269 228 D C 0.498 176.862 176.300 0.106 0.000 1.099 228 D CA 0.038 54.113 54.000 0.126 0.000 0.865 228 D CB -0.060 40.803 40.800 0.105 0.000 1.359 228 D HN 0.235 nan 8.370 nan 0.000 0.506 229 D N 1.042 121.517 120.400 0.125 0.000 2.344 229 D HA 0.091 4.731 4.640 0.000 0.000 0.242 229 D C 0.483 176.814 176.300 0.051 0.000 1.159 229 D CA 0.723 54.768 54.000 0.076 0.000 0.859 229 D CB 0.348 41.181 40.800 0.054 0.000 0.925 229 D HN -0.001 nan 8.370 nan 0.000 0.510 230 Q N -1.302 118.541 119.800 0.072 0.000 2.854 230 Q HA 0.307 4.647 4.340 0.000 0.000 0.328 230 Q C -0.522 175.521 176.000 0.072 0.000 0.808 230 Q CA -0.573 55.266 55.803 0.061 0.000 0.817 230 Q CB 0.786 29.563 28.738 0.065 0.000 1.377 230 Q HN -0.021 nan 8.270 nan 0.000 0.497 234 D N 4.623 125.074 120.400 0.086 0.000 2.419 234 D HA 0.291 4.931 4.640 0.000 0.000 0.236 234 D C -1.862 174.468 176.300 0.049 0.000 1.165 234 D CA -0.130 53.899 54.000 0.049 0.000 0.882 234 D CB 0.676 41.491 40.800 0.024 0.000 1.201 234 D HN 0.258 nan 8.370 nan 0.000 0.443 235 P HA 0.233 nan 4.420 nan 0.000 0.284 235 P C -0.344 176.922 177.300 -0.056 0.000 1.292 235 P CA -0.590 62.499 63.100 -0.018 0.000 0.800 235 P CB 1.181 32.874 31.700 -0.012 0.000 1.188 236 N N -1.554 117.081 118.700 -0.109 0.000 2.619 236 N HA 0.526 5.266 4.740 0.000 0.000 0.294 236 N C -1.105 174.335 175.510 -0.116 0.000 1.279 236 N CA -0.302 52.674 53.050 -0.122 0.000 0.867 236 N CB 1.328 39.700 38.487 -0.193 0.000 1.329 236 N HN 0.521 nan 8.380 nan 0.000 0.557 237 T N -1.700 112.788 114.554 -0.110 0.000 2.906 237 T HA 0.709 5.059 4.350 0.000 0.000 0.295 237 T C -0.423 174.216 174.700 -0.101 0.000 1.061 237 T CA -0.661 61.384 62.100 -0.091 0.000 1.000 237 T CB 0.909 69.745 68.868 -0.053 0.000 1.103 237 T HN 0.325 nan 8.240 nan 0.000 0.486 238 I N 2.179 122.701 120.570 -0.081 0.000 2.540 238 I HA 0.285 4.455 4.170 0.000 0.000 0.280 238 I C -0.863 175.239 176.117 -0.024 0.000 1.083 238 I CA -0.865 60.397 61.300 -0.063 0.000 1.080 238 I CB 1.541 39.493 38.000 -0.080 0.000 1.205 238 I HN 0.638 nan 8.210 nan 0.000 0.459 239 N N 4.706 123.397 118.700 -0.015 0.000 2.520 239 N HA 0.703 5.443 4.740 0.000 0.000 0.273 239 N C -0.477 175.041 175.510 0.013 0.000 1.155 239 N CA -0.036 53.012 53.050 -0.004 0.000 0.967 239 N CB 1.351 39.833 38.487 -0.009 0.000 1.092 239 N HN 0.694 nan 8.380 nan 0.000 0.457 240 A N 2.275 125.105 122.820 0.016 0.000 2.594 240 A HA 0.458 4.778 4.320 0.000 0.000 0.296 240 A C -2.264 175.327 177.584 0.013 0.000 1.061 240 A CA -0.977 51.081 52.037 0.036 0.000 0.689 240 A CB 1.354 20.394 19.000 0.066 0.000 1.280 240 A HN 0.492 nan 8.150 nan 0.000 0.406 241 P HA 0.041 nan 4.420 nan 0.000 0.220 241 P C 0.461 177.743 177.300 -0.029 0.000 1.152 241 P CA 1.260 64.312 63.100 -0.078 0.000 0.812 241 P CB 0.336 31.883 31.700 -0.254 0.000 0.792 242 V N -0.171 119.774 119.914 0.052 0.000 2.686 242 V HA 0.540 4.660 4.120 0.000 0.000 0.306 242 V C -1.595 174.554 176.094 0.092 0.000 1.065 242 V CA -1.120 61.228 62.300 0.080 0.000 0.894 242 V CB 1.947 33.854 31.823 0.139 0.000 1.004 242 V HN -0.302 nan 8.190 nan 0.000 0.424 243 I N 7.283 127.896 120.570 0.072 0.000 2.436 243 I HA 0.526 4.696 4.170 0.000 0.000 0.289 243 I C -0.181 175.979 176.117 0.072 0.000 1.010 243 I CA -0.142 61.202 61.300 0.073 0.000 1.098 243 I CB 1.892 39.934 38.000 0.069 0.000 1.266 243 I HN 0.512 nan 8.210 nan 0.000 0.434 244 I N 4.756 125.370 120.570 0.073 0.000 2.307 244 I HA 0.270 4.440 4.170 0.000 0.000 0.289 244 I C 0.138 176.298 176.117 0.072 0.000 1.021 244 I CA -0.222 61.119 61.300 0.069 0.000 1.224 244 I CB 1.215 39.255 38.000 0.067 0.000 1.376 244 I HN 0.468 nan 8.210 nan 0.000 0.470 245 S N 4.594 120.339 115.700 0.075 0.000 2.422 245 S HA 0.472 4.942 4.470 0.000 0.000 0.308 245 S C 0.051 174.696 174.600 0.075 0.000 1.097 245 S CA -0.457 57.797 58.200 0.089 0.000 1.099 245 S CB 0.311 63.581 63.200 0.117 0.000 0.976 245 S HN 0.690 nan 8.310 nan 0.000 0.471 246 T N 1.082 115.679 114.554 0.071 0.000 3.305 246 T HA 0.290 4.640 4.350 0.000 0.000 0.348 246 T C 0.299 175.034 174.700 0.058 0.000 1.394 246 T CA -0.568 61.568 62.100 0.059 0.000 1.549 246 T CB 0.046 68.946 68.868 0.053 0.000 0.962 246 T HN 0.522 nan 8.240 nan 0.000 0.609 247 T N -1.082 113.511 114.554 0.064 0.000 3.248 247 T HA 0.602 4.952 4.350 0.000 0.000 0.271 247 T C 1.219 175.931 174.700 0.021 0.000 1.005 247 T CA 0.045 62.178 62.100 0.056 0.000 0.902 247 T CB -0.433 68.493 68.868 0.096 0.000 1.102 247 T HN 1.546 nan 8.240 nan 0.000 0.548 248 G N 2.499 111.302 108.800 0.006 0.000 2.877 248 G HA2 -0.129 3.831 3.960 0.000 0.000 0.279 248 G HA3 -0.129 3.831 3.960 0.000 0.000 0.279 248 G C -0.328 174.552 174.900 -0.032 0.000 1.431 248 G CA -0.240 44.828 45.100 -0.053 0.000 0.883 248 G HN 1.245 nan 8.290 nan 0.000 0.547 249 H N -0.213 118.868 119.070 0.018 0.000 2.671 249 H HA 0.629 5.185 4.556 0.000 0.000 0.372 249 H C 0.705 176.046 175.328 0.021 0.000 1.227 249 H CA -0.152 55.903 56.048 0.012 0.000 1.426 249 H CB 0.432 30.192 29.762 -0.004 0.000 1.480 249 H HN 0.624 nan 8.280 nan 0.000 0.611 250 D N -0.332 120.193 120.400 0.208 0.000 2.515 250 D HA 0.314 4.954 4.640 0.000 0.000 0.230 250 D C 0.603 176.987 176.300 0.141 0.000 1.181 250 D CA 2.136 56.216 54.000 0.132 0.000 0.875 250 D CB 0.329 41.187 40.800 0.096 0.000 1.213 250 D HN 0.991 nan 8.370 nan 0.000 0.478 251 G N 1.766 110.615 108.800 0.081 0.000 2.336 251 G HA2 0.120 4.080 3.960 0.000 0.000 0.300 251 G HA3 0.120 4.080 3.960 0.000 0.000 0.300 251 G C -2.218 172.713 174.900 0.052 0.000 1.375 251 G CA -0.421 44.718 45.100 0.065 0.000 0.885 251 G HN 0.302 nan 8.290 nan 0.000 0.599 252 P HA -0.027 nan 4.420 nan 0.000 0.218 252 P C 1.898 179.230 177.300 0.053 0.000 1.154 252 P CA 3.682 66.808 63.100 0.043 0.000 0.872 252 P CB -0.005 31.714 31.700 0.031 0.000 0.790 253 F N -0.695 119.282 119.950 0.046 0.000 2.315 253 F HA 0.458 4.985 4.527 0.000 0.000 0.284 253 F C 1.765 177.611 175.800 0.076 0.000 1.049 253 F CA 0.149 58.181 58.000 0.054 0.000 1.323 253 F CB -1.190 37.829 39.000 0.032 0.000 1.113 253 F HN -0.018 nan 8.300 nan 0.000 0.544 254 G N -1.862 106.962 108.800 0.041 0.000 2.683 254 G HA2 0.503 4.463 3.960 0.000 0.000 0.260 254 G HA3 0.503 4.463 3.960 0.000 0.000 0.260 254 G C 1.053 176.003 174.900 0.084 0.000 1.238 254 G CA 0.298 45.423 45.100 0.042 0.000 0.934 254 G HN 2.111 nan 8.290 nan 0.000 0.534 255 A N -1.525 121.343 122.820 0.080 0.000 2.687 255 A HA -0.216 4.104 4.320 0.000 0.000 0.299 255 A C 0.928 178.559 177.584 0.077 0.000 1.497 255 A CA 1.403 53.485 52.037 0.075 0.000 0.751 255 A CB -1.959 17.076 19.000 0.057 0.000 1.048 255 A HN 1.436 nan 8.150 nan 0.000 0.464 256 F N 0.897 120.856 119.950 0.015 0.000 2.022 256 F HA -0.083 4.444 4.527 0.000 0.000 0.293 256 F C 2.328 178.137 175.800 0.015 0.000 1.142 256 F CA 2.617 60.626 58.000 0.016 0.000 1.177 256 F CB -0.433 38.577 39.000 0.017 0.000 0.982 256 F HN 0.319 nan 8.300 nan 0.000 0.473 257 S N 0.059 115.763 115.700 0.007 0.000 2.374 257 S HA -0.217 4.253 4.470 0.000 0.000 0.227 257 S C 2.165 176.668 174.600 -0.162 0.000 1.037 257 S CA 1.368 59.514 58.200 -0.089 0.000 1.024 257 S CB -0.814 62.451 63.200 0.108 0.000 0.861 257 S HN 0.302 nan 8.310 nan 0.000 0.456 258 V N 1.550 121.413 119.914 -0.086 0.000 2.287 258 V HA -0.229 3.891 4.120 0.000 0.000 0.248 258 V C 2.287 178.311 176.094 -0.116 0.000 1.053 258 V CA 1.848 64.106 62.300 -0.071 0.000 1.027 258 V CB -0.436 31.372 31.823 -0.024 0.000 0.646 258 V HN 0.415 nan 8.190 nan 0.000 0.447 259 K N -0.789 119.515 120.400 -0.160 0.000 2.148 259 K HA -0.180 4.140 4.320 0.000 0.000 0.204 259 K C 2.311 178.779 176.600 -0.220 0.000 1.050 259 K CA 1.151 57.340 56.287 -0.163 0.000 0.942 259 K CB -0.170 32.243 32.500 -0.145 0.000 0.724 259 K HN 0.136 nan 8.250 nan 0.000 0.446 260 R N 1.258 121.535 120.500 -0.373 0.000 2.115 260 R HA 0.023 4.363 4.340 0.000 0.000 0.226 260 R C 1.757 177.948 176.300 -0.182 0.000 1.100 260 R CA 1.148 57.040 56.100 -0.347 0.000 0.980 260 R CB -0.522 29.433 30.300 -0.575 0.000 0.875 260 R HN 0.148 nan 8.270 nan 0.000 0.445 261 L N -0.464 120.671 121.223 -0.148 0.000 2.131 261 L HA -0.156 4.184 4.340 0.000 0.000 0.210 261 L C 2.069 178.899 176.870 -0.067 0.000 1.092 261 L CA 0.917 55.708 54.840 -0.082 0.000 0.759 261 L CB -0.331 41.693 42.059 -0.059 0.000 0.903 261 L HN 0.048 nan 8.230 nan 0.000 0.435 262 V N -0.473 119.395 119.914 -0.077 0.000 2.255 262 V HA -0.226 3.894 4.120 0.000 0.000 0.243 262 V C 2.552 178.614 176.094 -0.053 0.000 1.038 262 V CA 1.897 64.163 62.300 -0.057 0.000 1.008 262 V CB -0.478 31.312 31.823 -0.055 0.000 0.645 262 V HN 0.592 nan 8.190 nan 0.000 0.449 263 S N -0.164 115.495 115.700 -0.068 0.000 2.442 263 S HA -0.141 4.329 4.470 0.000 0.000 0.236 263 S C 1.689 176.262 174.600 -0.044 0.000 1.007 263 S CA 1.424 59.592 58.200 -0.054 0.000 0.965 263 S CB -0.540 62.623 63.200 -0.062 0.000 0.773 263 S HN 0.540 nan 8.310 nan 0.000 0.504 264 M N 0.712 120.283 119.600 -0.048 0.000 2.563 264 M HA 0.231 4.711 4.480 0.000 0.000 0.231 264 M C -0.147 176.138 176.300 -0.025 0.000 1.136 264 M CA 0.125 55.406 55.300 -0.033 0.000 1.026 264 M CB -0.103 32.478 32.600 -0.033 0.000 1.597 264 M HN 0.026 nan 8.290 nan 0.000 0.495 265 K N 0.149 120.533 120.400 -0.027 0.000 3.160 265 K HA -0.174 4.146 4.320 0.000 0.000 0.280 265 K C 0.432 177.022 176.600 -0.018 0.000 1.154 265 K CA 0.601 56.876 56.287 -0.021 0.000 0.822 265 K CB -1.803 30.687 32.500 -0.017 0.000 1.239 265 K HN 0.457 nan 8.250 nan 0.000 0.489 266 Q N -1.003 118.785 119.800 -0.020 0.000 2.378 266 Q HA 0.246 4.586 4.340 0.000 0.000 0.216 266 Q C 0.645 176.636 176.000 -0.015 0.000 0.892 266 Q CA 0.489 56.283 55.803 -0.015 0.000 0.931 266 Q CB 0.562 29.292 28.738 -0.014 0.000 1.086 266 Q HN 0.278 nan 8.270 nan 0.000 0.528 267 M N 0.229 119.816 119.600 -0.021 0.000 2.535 267 M HA 0.231 4.711 4.480 0.000 0.000 0.314 267 M C 0.831 177.120 176.300 -0.019 0.000 1.153 267 M CA -0.297 54.991 55.300 -0.020 0.000 0.924 267 M CB 1.927 34.511 32.600 -0.027 0.000 1.710 267 M HN -0.140 nan 8.290 nan 0.000 0.451 268 E N 1.909 122.100 120.200 -0.015 0.000 2.152 268 E HA -0.036 4.314 4.350 0.000 0.000 0.192 268 E C 0.310 176.901 176.600 -0.015 0.000 0.983 268 E CA 0.915 57.307 56.400 -0.014 0.000 0.818 268 E CB 0.479 30.172 29.700 -0.011 0.000 0.758 268 E HN 0.716 nan 8.360 nan 0.000 0.467 269 R N -2.365 118.125 120.500 -0.017 0.000 3.309 269 R HA 0.168 4.508 4.340 0.000 0.000 0.273 269 R C -1.645 174.645 176.300 -0.018 0.000 0.905 269 R CA -0.749 55.340 56.100 -0.018 0.000 0.799 269 R CB -0.247 30.044 30.300 -0.015 0.000 1.464 269 R HN -0.077 nan 8.270 nan 0.000 0.505 270 L N 2.219 123.432 121.223 -0.017 0.000 2.282 270 L HA 0.409 4.749 4.340 0.000 0.000 0.288 270 L C 0.935 177.798 176.870 -0.012 0.000 1.033 270 L CA -0.452 54.379 54.840 -0.015 0.000 0.807 270 L CB 1.460 43.511 42.059 -0.014 0.000 1.209 270 L HN 0.619 nan 8.230 nan 0.000 0.423 271 N N 2.787 121.480 118.700 -0.011 0.000 2.223 271 N HA -0.037 4.703 4.740 0.000 0.000 0.185 271 N C 0.652 176.154 175.510 -0.013 0.000 1.016 271 N CA 1.009 54.051 53.050 -0.012 0.000 0.863 271 N CB 0.001 38.481 38.487 -0.012 0.000 0.983 271 N HN 0.798 nan 8.380 nan 0.000 0.429 272 G N 1.104 109.896 108.800 -0.012 0.000 2.879 272 G HA2 -0.243 3.717 3.960 0.000 0.000 0.686 272 G HA3 -0.243 3.717 3.960 0.000 0.000 0.686 272 G C -0.288 174.598 174.900 -0.023 0.000 1.115 272 G CA -0.192 44.900 45.100 -0.014 0.000 0.770 272 G HN 0.273 nan 8.290 nan 0.000 0.601 273 M N 2.822 122.404 119.600 -0.030 0.000 2.269 273 M HA 0.273 4.753 4.480 0.000 0.000 0.350 273 M C 1.015 177.276 176.300 -0.065 0.000 1.429 273 M CA -0.126 55.141 55.300 -0.054 0.000 1.063 273 M CB 0.221 32.766 32.600 -0.091 0.000 1.841 273 M HN 0.672 nan 8.290 nan 0.000 0.455 274 R N 3.686 124.151 120.500 -0.058 0.000 2.542 274 R HA 0.556 4.896 4.340 0.000 0.000 0.227 274 R C 0.605 176.865 176.300 -0.067 0.000 1.257 274 R CA -0.062 56.005 56.100 -0.054 0.000 1.053 274 R CB -0.811 29.465 30.300 -0.041 0.000 1.463 274 R HN 0.905 nan 8.270 nan 0.000 0.550 275 G N 0.073 108.840 108.800 -0.055 0.000 2.716 275 G HA2 0.195 4.155 3.960 0.000 0.000 0.251 275 G HA3 0.195 4.155 3.960 0.000 0.000 0.251 275 G C -0.558 174.304 174.900 -0.064 0.000 1.224 275 G CA -0.558 44.507 45.100 -0.058 0.000 0.891 275 G HN 0.359 nan 8.290 nan 0.000 0.561 276 L N 0.533 121.718 121.223 -0.064 0.000 2.260 276 L HA 0.398 4.738 4.340 0.000 0.000 0.289 276 L C -0.911 175.925 176.870 -0.057 0.000 1.057 276 L CA -0.489 54.311 54.840 -0.068 0.000 0.811 276 L CB 0.926 42.942 42.059 -0.071 0.000 1.184 276 L HN 0.405 nan 8.230 nan 0.000 0.429 277 D N 5.226 125.591 120.400 -0.058 0.000 2.330 277 D HA 0.170 4.810 4.640 0.000 0.000 0.249 277 D C 0.741 177.008 176.300 -0.055 0.000 1.306 277 D CA -0.363 53.606 54.000 -0.050 0.000 0.956 277 D CB 1.181 41.956 40.800 -0.042 0.000 1.261 277 D HN 0.559 nan 8.370 nan 0.000 0.544 278 M N 1.083 120.646 119.600 -0.062 0.000 2.089 278 M HA -0.249 4.231 4.480 0.000 0.000 0.257 278 M C 1.917 178.183 176.300 -0.057 0.000 1.071 278 M CA 1.900 57.159 55.300 -0.069 0.000 1.096 278 M CB -0.049 32.503 32.600 -0.079 0.000 1.330 278 M HN 0.432 nan 8.290 nan 0.000 0.403 279 Q N -0.341 119.431 119.800 -0.047 0.000 2.096 279 Q HA -0.162 4.179 4.340 0.000 0.000 0.204 279 Q C 2.147 178.126 176.000 -0.034 0.000 0.982 279 Q CA 2.038 57.819 55.803 -0.037 0.000 0.850 279 Q CB -0.146 28.574 28.738 -0.030 0.000 0.901 279 Q HN 0.645 nan 8.270 nan 0.000 0.422 280 S N -0.795 114.885 115.700 -0.034 0.000 2.528 280 S HA 0.199 4.669 4.470 0.000 0.000 0.219 280 S C 1.836 176.416 174.600 -0.034 0.000 0.985 280 S CA 0.318 58.500 58.200 -0.030 0.000 0.914 280 S CB 0.337 63.521 63.200 -0.027 0.000 0.776 280 S HN 0.332 nan 8.310 nan 0.000 0.526 281 A N 2.582 125.376 122.820 -0.043 0.000 1.855 281 A HA 0.031 4.351 4.320 0.000 0.000 0.213 281 A C 2.166 179.723 177.584 -0.046 0.000 1.195 281 A CA 1.154 53.163 52.037 -0.047 0.000 0.610 281 A CB -0.618 18.346 19.000 -0.060 0.000 0.837 281 A HN 0.555 nan 8.150 nan 0.000 0.444 282 E N -0.124 120.045 120.200 -0.052 0.000 2.110 282 E HA -0.201 4.149 4.350 0.000 0.000 0.193 282 E C 1.426 178.002 176.600 -0.039 0.000 0.988 282 E CA 1.292 57.662 56.400 -0.051 0.000 0.804 282 E CB -0.263 29.402 29.700 -0.058 0.000 0.745 282 E HN 0.530 nan 8.360 nan 0.000 0.458 283 D N 0.442 120.822 120.400 -0.032 0.000 2.144 283 D HA -0.086 4.554 4.640 0.000 0.000 0.200 283 D C 1.811 178.098 176.300 -0.021 0.000 0.978 283 D CA 1.211 55.197 54.000 -0.024 0.000 0.833 283 D CB -0.096 40.692 40.800 -0.020 0.000 0.961 283 D HN 0.171 nan 8.370 nan 0.000 0.470 284 A N 0.583 123.390 122.820 -0.022 0.000 1.873 284 A HA -0.112 4.208 4.320 0.000 0.000 0.215 284 A C 2.075 179.649 177.584 -0.016 0.000 1.186 284 A CA 0.739 52.765 52.037 -0.018 0.000 0.616 284 A CB -0.468 18.520 19.000 -0.020 0.000 0.823 284 A HN 0.090 nan 8.150 nan 0.000 0.442 285 I N 0.067 120.623 120.570 -0.022 0.000 2.127 285 I HA -0.193 3.977 4.170 0.000 0.000 0.241 285 I C 2.588 178.695 176.117 -0.017 0.000 1.075 285 I CA 1.287 62.575 61.300 -0.019 0.000 1.334 285 I CB -1.460 36.523 38.000 -0.028 0.000 1.040 285 I HN 0.135 nan 8.210 nan 0.000 0.405 286 V N 1.511 121.411 119.914 -0.024 0.000 2.237 286 V HA -0.264 3.856 4.120 0.000 0.000 0.245 286 V C 2.164 178.252 176.094 -0.010 0.000 1.046 286 V CA 1.909 64.195 62.300 -0.023 0.000 1.007 286 V CB -0.835 30.969 31.823 -0.032 0.000 0.638 286 V HN 0.418 nan 8.190 nan 0.000 0.445 287 N N 0.653 119.347 118.700 -0.009 0.000 2.453 287 N HA -0.087 4.653 4.740 0.000 0.000 0.183 287 N C 1.197 176.710 175.510 0.005 0.000 1.041 287 N CA 0.873 53.923 53.050 -0.001 0.000 0.900 287 N CB -0.306 38.179 38.487 -0.003 0.000 0.961 287 N HN 0.532 nan 8.380 nan 0.000 0.443 288 N N -0.195 118.507 118.700 0.003 0.000 2.204 288 N HA 0.039 4.779 4.740 0.000 0.000 0.219 288 N C -0.442 175.075 175.510 0.012 0.000 1.151 288 N CA 0.094 53.149 53.050 0.007 0.000 0.867 288 N CB 0.688 39.176 38.487 0.003 0.000 1.043 288 N HN -0.034 nan 8.380 nan 0.000 0.516 289 T N 2.446 117.009 114.554 0.014 0.000 2.853 289 T HA 0.270 4.620 4.350 0.000 0.000 0.298 289 T C 0.551 175.269 174.700 0.030 0.000 0.978 289 T CA 0.287 62.400 62.100 0.020 0.000 1.152 289 T CB 0.476 69.355 68.868 0.019 0.000 0.914 289 T HN 0.419 nan 8.240 nan 0.000 0.539 290 R N 1.611 122.128 120.500 0.029 0.000 3.091 290 R HA 0.411 4.751 4.340 0.000 0.000 0.266 290 R C -1.323 174.994 176.300 0.027 0.000 0.981 290 R CA -1.004 55.115 56.100 0.031 0.000 0.845 290 R CB 0.562 30.878 30.300 0.026 0.000 1.498 290 R HN 0.423 nan 8.270 nan 0.000 0.437 291 E N 0.971 121.184 120.200 0.022 0.000 2.052 291 E HA 0.161 4.511 4.350 0.000 0.000 0.283 291 E C 0.320 176.928 176.600 0.013 0.000 1.071 291 E CA -0.434 55.977 56.400 0.019 0.000 0.851 291 E CB 0.538 30.245 29.700 0.013 0.000 1.066 291 E HN 0.484 nan 8.360 nan 0.000 0.396 292 I N 3.954 124.533 120.570 0.014 0.000 2.406 292 I HA -0.043 4.127 4.170 0.000 0.000 0.249 292 I C 0.757 176.878 176.117 0.006 0.000 1.122 292 I CA 0.816 62.121 61.300 0.010 0.000 1.431 292 I CB -0.445 37.561 38.000 0.009 0.000 1.087 292 I HN 0.261 nan 8.210 nan 0.000 0.424 293 V N -0.465 119.453 119.914 0.007 0.000 3.049 293 V HA 0.350 4.470 4.120 0.000 0.000 0.309 293 V C -2.640 173.454 176.094 0.001 0.000 1.148 293 V CA -1.967 60.335 62.300 0.004 0.000 0.990 293 V CB 1.595 33.421 31.823 0.005 0.000 1.039 293 V HN -0.133 nan 8.190 nan 0.000 0.430 294 P HA 0.203 nan 4.420 nan 0.000 0.258 294 P C 0.963 178.256 177.300 -0.011 0.000 1.187 294 P CA 2.032 65.120 63.100 -0.019 0.000 0.767 294 P CB 0.238 31.915 31.700 -0.038 0.000 0.770 295 G N 2.476 111.272 108.800 -0.008 0.000 2.217 295 G HA2 -0.243 3.717 3.960 0.000 0.000 0.246 295 G HA3 -0.243 3.717 3.960 0.000 0.000 0.246 295 G C -0.321 174.593 174.900 0.024 0.000 0.990 295 G CA -0.213 44.888 45.100 0.003 0.000 0.627 295 G HN 0.571 nan 8.290 nan 0.000 0.522 296 L N 1.776 123.014 121.223 0.024 0.000 2.318 296 L HA 0.758 5.098 4.340 0.000 0.000 0.277 296 L C -0.181 176.710 176.870 0.035 0.000 1.008 296 L CA -1.060 53.801 54.840 0.036 0.000 0.846 296 L CB 0.962 43.041 42.059 0.033 0.000 1.220 296 L HN 0.164 nan 8.230 nan 0.000 0.423 297 I N 5.571 126.168 120.570 0.044 0.000 2.321 297 I HA 0.384 4.554 4.170 0.000 0.000 0.291 297 I C -0.609 175.536 176.117 0.046 0.000 0.998 297 I CA -0.743 60.583 61.300 0.043 0.000 1.227 297 I CB 1.650 39.679 38.000 0.048 0.000 1.368 297 I HN 0.236 nan 8.210 nan 0.000 0.466 298 V N 5.888 125.825 119.914 0.039 0.000 2.398 298 V HA 0.765 4.885 4.120 0.000 0.000 0.286 298 V C 0.507 176.621 176.094 0.034 0.000 1.026 298 V CA -0.331 61.992 62.300 0.039 0.000 0.868 298 V CB 1.253 33.096 31.823 0.032 0.000 0.982 298 V HN 0.920 nan 8.190 nan 0.000 0.443 299 G N 1.911 110.732 108.800 0.035 0.000 2.949 299 G HA2 0.801 4.761 3.960 0.000 0.000 0.285 299 G HA3 0.801 4.761 3.960 0.000 0.000 0.285 299 G C 0.008 174.922 174.900 0.024 0.000 1.395 299 G CA -0.078 45.038 45.100 0.026 0.000 0.901 299 G HN 1.431 nan 8.290 nan 0.000 0.519 300 G N -0.962 107.846 108.800 0.013 0.000 2.697 300 G HA2 -0.096 3.864 3.960 0.000 0.000 0.240 300 G HA3 -0.096 3.864 3.960 0.000 0.000 0.240 300 G C 0.974 175.886 174.900 0.019 0.000 1.346 300 G CA 0.300 45.408 45.100 0.013 0.000 0.887 300 G HN 0.758 nan 8.290 nan 0.000 0.569 301 M N 0.425 120.043 119.600 0.029 0.000 2.539 301 M HA 0.003 4.483 4.480 0.000 0.000 0.261 301 M C 2.148 178.493 176.300 0.076 0.000 1.069 301 M CA 1.804 57.140 55.300 0.060 0.000 1.081 301 M CB -1.120 31.550 32.600 0.118 0.000 1.412 301 M HN 0.781 nan 8.290 nan 0.000 0.482 302 E N 0.166 120.399 120.200 0.055 0.000 2.150 302 E HA -0.188 4.162 4.350 0.000 0.000 0.193 302 E C 1.879 178.505 176.600 0.043 0.000 0.985 302 E CA 0.595 57.029 56.400 0.057 0.000 0.814 302 E CB 0.056 29.789 29.700 0.055 0.000 0.752 302 E HN 0.332 nan 8.360 nan 0.000 0.466 303 L N 0.893 122.135 121.223 0.033 0.000 2.275 303 L HA -0.131 4.209 4.340 0.000 0.000 0.215 303 L C 2.245 179.124 176.870 0.015 0.000 1.119 303 L CA 1.834 56.687 54.840 0.021 0.000 0.790 303 L CB -0.372 41.696 42.059 0.015 0.000 0.919 303 L HN 0.161 nan 8.230 nan 0.000 0.443 304 S N -1.692 114.020 115.700 0.020 0.000 2.383 304 S HA -0.129 4.341 4.470 0.000 0.000 0.227 304 S C 1.767 176.371 174.600 0.007 0.000 1.026 304 S CA 0.850 59.054 58.200 0.008 0.000 0.981 304 S CB -0.532 62.671 63.200 0.005 0.000 0.818 304 S HN 0.514 nan 8.310 nan 0.000 0.472 305 E N 1.150 121.364 120.200 0.022 0.000 2.106 305 E HA 0.017 4.367 4.350 0.000 0.000 0.192 305 E C 1.998 178.600 176.600 0.003 0.000 0.984 305 E CA 0.910 57.320 56.400 0.016 0.000 0.806 305 E CB -0.325 29.394 29.700 0.032 0.000 0.750 305 E HN 0.648 nan 8.360 nan 0.000 0.458 306 I N 0.844 121.417 120.570 0.004 0.000 2.584 306 I HA -0.161 4.009 4.170 0.000 0.000 0.255 306 I C 0.961 177.076 176.117 -0.004 0.000 1.145 306 I CA 0.997 62.295 61.300 -0.003 0.000 1.462 306 I CB 0.292 38.290 38.000 -0.002 0.000 1.102 306 I HN -0.166 nan 8.210 nan 0.000 0.433 307 D N 0.851 121.250 120.400 -0.003 0.000 2.354 307 D HA 0.140 4.780 4.640 0.000 0.000 0.209 307 D C 1.349 177.643 176.300 -0.009 0.000 1.015 307 D CA 1.018 55.015 54.000 -0.005 0.000 0.867 307 D CB 0.413 41.211 40.800 -0.004 0.000 0.933 307 D HN 0.453 nan 8.370 nan 0.000 0.520 308 G N 0.818 109.612 108.800 -0.011 0.000 2.198 308 G HA2 -0.157 3.803 3.960 0.000 0.000 0.257 308 G HA3 -0.157 3.803 3.960 0.000 0.000 0.257 308 G C 0.467 175.355 174.900 -0.020 0.000 1.042 308 G CA 0.294 45.384 45.100 -0.016 0.000 0.791 308 G HN 0.563 nan 8.290 nan 0.000 0.502 309 A N -0.411 122.396 122.820 -0.021 0.000 2.287 309 A HA 0.699 5.019 4.320 0.000 0.000 0.273 309 A C 0.673 178.235 177.584 -0.037 0.000 1.091 309 A CA -0.437 51.585 52.037 -0.026 0.000 0.817 309 A CB 0.445 19.431 19.000 -0.022 0.000 1.069 309 A HN 0.387 nan 8.150 nan 0.000 0.492 310 N N 0.326 119.001 118.700 -0.041 0.000 2.483 310 N HA 0.252 4.992 4.740 0.000 0.000 0.269 310 N C 0.008 175.481 175.510 -0.063 0.000 1.209 310 N CA -0.087 52.932 53.050 -0.052 0.000 0.969 310 N CB 0.855 39.313 38.487 -0.048 0.000 1.173 310 N HN 0.727 nan 8.380 nan 0.000 0.475 311 R N 0.322 120.773 120.500 -0.081 0.000 2.573 311 R HA 0.383 4.723 4.340 0.000 0.000 0.272 311 R C 0.997 177.241 176.300 -0.094 0.000 1.009 311 R CA -0.613 55.429 56.100 -0.096 0.000 1.059 311 R CB 0.733 30.950 30.300 -0.139 0.000 1.112 311 R HN 0.487 nan 8.270 nan 0.000 0.517 312 M N -0.376 119.160 119.600 -0.107 0.000 2.367 312 M HA 0.262 4.742 4.480 0.000 0.000 0.256 312 M C 0.605 176.823 176.300 -0.137 0.000 1.091 312 M CA 0.874 56.103 55.300 -0.118 0.000 1.049 312 M CB -0.476 32.044 32.600 -0.133 0.000 1.406 312 M HN 0.963 nan 8.290 nan 0.000 0.498 313 G N 2.724 111.439 108.800 -0.142 0.000 2.539 313 G HA2 -0.240 3.720 3.960 0.000 0.000 0.256 313 G HA3 -0.240 3.720 3.960 0.000 0.000 0.256 313 G C -2.242 172.524 174.900 -0.223 0.000 1.233 313 G CA 0.012 45.029 45.100 -0.139 0.000 0.936 313 G HN 0.415 nan 8.290 nan 0.000 0.571 314 P HA 0.211 nan 4.420 nan 0.000 0.290 314 P C 0.049 177.203 177.300 -0.243 0.000 1.584 314 P CA 1.514 64.499 63.100 -0.192 0.000 0.813 314 P CB -0.364 31.328 31.700 -0.014 0.000 1.775 315 T N -0.458 113.834 114.554 -0.436 0.000 2.879 315 T HA 0.455 4.805 4.350 0.000 0.000 0.290 315 T C -0.157 174.273 174.700 -0.449 0.000 0.993 315 T CA -0.502 61.434 62.100 -0.274 0.000 0.975 315 T CB 0.419 69.199 68.868 -0.147 0.000 0.981 315 T HN -0.201 nan 8.240 nan 0.000 0.439 316 F N 2.847 122.719 119.950 -0.130 0.000 2.641 316 F HA 0.332 4.859 4.527 0.000 0.000 0.302 316 F C 2.113 177.793 175.800 -0.200 0.000 1.098 316 F CA -0.440 57.452 58.000 -0.180 0.000 1.318 316 F CB -0.197 38.637 39.000 -0.277 0.000 1.035 316 F HN 0.715 nan 8.300 nan 0.000 0.551 317 G N 0.751 109.537 108.800 -0.024 0.000 2.480 317 G HA2 -0.258 3.702 3.960 0.000 0.000 0.216 317 G HA3 -0.258 3.702 3.960 0.000 0.000 0.216 317 G C 1.949 176.800 174.900 -0.082 0.000 1.200 317 G CA 1.011 46.077 45.100 -0.057 0.000 0.782 317 G HN 0.407 nan 8.290 nan 0.000 0.554 318 A N 0.210 122.982 122.820 -0.080 0.000 1.933 318 A HA 0.027 4.347 4.320 0.000 0.000 0.218 318 A C 2.413 179.946 177.584 -0.085 0.000 1.175 318 A CA 2.009 53.998 52.037 -0.079 0.000 0.628 318 A CB -0.336 18.621 19.000 -0.071 0.000 0.814 318 A HN 0.296 nan 8.150 nan 0.000 0.444 319 M N -0.284 119.269 119.600 -0.078 0.000 2.202 319 M HA -0.122 4.358 4.480 0.000 0.000 0.262 319 M C 2.334 178.577 176.300 -0.095 0.000 1.063 319 M CA 1.442 56.711 55.300 -0.052 0.000 1.097 319 M CB -1.558 31.046 32.600 0.007 0.000 1.382 319 M HN 0.508 nan 8.290 nan 0.000 0.413 320 A N -0.077 122.638 122.820 -0.175 0.000 1.855 320 A HA 0.011 4.331 4.320 0.000 0.000 0.213 320 A C 2.173 179.481 177.584 -0.460 0.000 1.195 320 A CA 0.758 52.551 52.037 -0.406 0.000 0.610 320 A CB -0.678 18.043 19.000 -0.466 0.000 0.837 320 A HN 0.455 nan 8.150 nan 0.000 0.444 321 L N -0.211 120.848 121.223 -0.274 0.000 2.465 321 L HA -0.050 4.290 4.340 0.000 0.000 0.224 321 L C 2.617 179.418 176.870 -0.116 0.000 1.145 321 L CA 1.065 55.796 54.840 -0.182 0.000 0.834 321 L CB -0.314 41.684 42.059 -0.101 0.000 0.944 321 L HN 0.478 nan 8.230 nan 0.000 0.451 322 S N 0.309 115.947 115.700 -0.104 0.000 2.377 322 S HA -0.045 4.425 4.470 0.000 0.000 0.223 322 S C 2.033 176.610 174.600 -0.038 0.000 1.030 322 S CA 1.119 59.288 58.200 -0.051 0.000 0.970 322 S CB -0.118 63.059 63.200 -0.038 0.000 0.830 322 S HN 0.487 nan 8.310 nan 0.000 0.473 323 G N 1.058 109.817 108.800 -0.069 0.000 2.418 323 G HA2 -0.131 3.829 3.960 0.000 0.000 0.217 323 G HA3 -0.131 3.829 3.960 0.000 0.000 0.217 323 G C 1.463 176.360 174.900 -0.005 0.000 1.158 323 G CA 1.113 46.196 45.100 -0.029 0.000 0.771 323 G HN 0.445 nan 8.290 nan 0.000 0.545 324 V N 1.066 120.945 119.914 -0.059 0.000 2.287 324 V HA -0.182 3.938 4.120 0.000 0.000 0.248 324 V C 2.701 178.825 176.094 0.050 0.000 1.053 324 V CA 2.362 64.672 62.300 0.017 0.000 1.027 324 V CB -0.400 31.415 31.823 -0.014 0.000 0.646 324 V HN 0.396 nan 8.190 nan 0.000 0.447 325 K N 0.972 121.387 120.400 0.024 0.000 2.097 325 K HA -0.076 4.244 4.320 0.000 0.000 0.206 325 K C 2.046 178.708 176.600 0.103 0.000 1.049 325 K CA 1.707 58.033 56.287 0.065 0.000 0.933 325 K CB -0.728 31.790 32.500 0.030 0.000 0.717 325 K HN 0.381 nan 8.250 nan 0.000 0.442 326 A N 0.653 123.514 122.820 0.067 0.000 1.883 326 A HA -0.084 4.236 4.320 0.000 0.000 0.217 326 A C 2.412 180.045 177.584 0.083 0.000 1.186 326 A CA 2.177 54.254 52.037 0.067 0.000 0.624 326 A CB -1.205 17.826 19.000 0.052 0.000 0.822 326 A HN 0.434 nan 8.150 nan 0.000 0.444 327 A N -1.193 121.683 122.820 0.092 0.000 1.902 327 A HA -0.186 4.134 4.320 0.000 0.000 0.217 327 A C 2.038 179.688 177.584 0.110 0.000 1.181 327 A CA 2.207 54.298 52.037 0.090 0.000 0.623 327 A CB -0.871 18.186 19.000 0.095 0.000 0.818 327 A HN 0.737 nan 8.150 nan 0.000 0.443 328 H N -0.103 118.985 119.070 0.032 0.000 2.293 328 H HA -0.084 4.472 4.556 0.000 0.000 0.300 328 H C 1.999 177.347 175.328 0.033 0.000 1.082 328 H CA 1.936 58.002 56.048 0.029 0.000 1.308 328 H CB -0.002 29.778 29.762 0.029 0.000 1.375 328 H HN 0.371 nan 8.280 nan 0.000 0.495 329 E N 0.148 120.383 120.200 0.058 0.000 2.160 329 E HA -0.160 4.190 4.350 0.000 0.000 0.195 329 E C 2.289 178.890 176.600 0.002 0.000 0.991 329 E CA 0.879 57.280 56.400 0.002 0.000 0.810 329 E CB -0.436 29.290 29.700 0.044 0.000 0.742 329 E HN 0.601 nan 8.360 nan 0.000 0.466 330 A N 1.275 124.114 122.820 0.032 0.000 1.855 330 A HA -0.149 4.171 4.320 0.000 0.000 0.215 330 A C 2.338 179.960 177.584 0.064 0.000 1.191 330 A CA 1.201 53.275 52.037 0.061 0.000 0.613 330 A CB -0.712 18.326 19.000 0.063 0.000 0.829 330 A HN 0.182 nan 8.150 nan 0.000 0.442 331 I N -0.784 119.786 120.570 0.001 0.000 2.208 331 I HA -0.297 3.873 4.170 0.000 0.000 0.245 331 I C 2.733 178.846 176.117 -0.008 0.000 1.097 331 I CA 1.885 63.174 61.300 -0.020 0.000 1.363 331 I CB -0.386 37.576 38.000 -0.065 0.000 1.051 331 I HN 0.402 nan 8.210 nan 0.000 0.413 332 R N 0.730 121.178 120.500 -0.087 0.000 2.096 332 R HA -0.130 4.210 4.340 0.000 0.000 0.235 332 R C 2.056 178.351 176.300 -0.008 0.000 1.127 332 R CA 1.431 57.483 56.100 -0.081 0.000 0.968 332 R CB 0.027 30.242 30.300 -0.142 0.000 0.861 332 R HN 0.201 nan 8.270 nan 0.000 0.440 333 V N 0.515 120.442 119.914 0.022 0.000 3.354 333 V HA -0.076 4.044 4.120 0.000 0.000 0.258 333 V C 1.587 177.709 176.094 0.047 0.000 1.159 333 V CA 0.501 62.816 62.300 0.025 0.000 1.125 333 V CB -0.399 31.434 31.823 0.017 0.000 0.774 333 V HN 0.260 nan 8.190 nan 0.000 0.464 334 F N 2.125 122.056 119.950 -0.032 0.000 2.027 334 F HA -0.305 4.222 4.527 0.000 0.000 0.297 334 F C 2.250 178.037 175.800 -0.022 0.000 1.129 334 F CA 2.455 60.441 58.000 -0.023 0.000 1.195 334 F CB -0.351 38.636 39.000 -0.021 0.000 0.960 334 F HN 0.259 nan 8.300 nan 0.000 0.485 335 D N 0.304 120.710 120.400 0.010 0.000 2.116 335 D HA -0.217 4.423 4.640 0.000 0.000 0.193 335 D C 2.266 178.468 176.300 -0.165 0.000 0.998 335 D CA 1.701 55.646 54.000 -0.092 0.000 0.836 335 D CB -0.874 39.946 40.800 0.033 0.000 0.951 335 D HN 0.344 nan 8.370 nan 0.000 0.449 336 L N 1.367 122.524 121.223 -0.109 0.000 1.989 336 L HA -0.185 4.155 4.340 0.000 0.000 0.211 336 L C 2.122 178.905 176.870 -0.145 0.000 1.071 336 L CA 1.809 56.586 54.840 -0.105 0.000 0.749 336 L CB -0.344 41.671 42.059 -0.073 0.000 0.890 336 L HN -0.165 nan 8.230 nan 0.000 0.431 337 R N 0.219 120.613 120.500 -0.175 0.000 2.066 337 R HA -0.155 4.185 4.340 0.000 0.000 0.232 337 R C 2.255 178.406 176.300 -0.248 0.000 1.131 337 R CA 1.557 57.549 56.100 -0.181 0.000 0.955 337 R CB -1.106 29.103 30.300 -0.153 0.000 0.851 337 R HN 0.391 nan 8.270 nan 0.000 0.432 338 K N 1.273 121.413 120.400 -0.432 0.000 2.074 338 K HA -0.080 4.240 4.320 0.000 0.000 0.209 338 K C 1.873 178.324 176.600 -0.250 0.000 1.048 338 K CA 1.801 57.805 56.287 -0.472 0.000 0.926 338 K CB -0.444 31.542 32.500 -0.858 0.000 0.713 338 K HN 0.130 nan 8.250 nan 0.000 0.444 339 A N 0.450 123.149 122.820 -0.201 0.000 1.898 339 A HA -0.185 4.135 4.320 0.000 0.000 0.216 339 A C 2.083 179.608 177.584 -0.098 0.000 1.181 339 A CA 1.751 53.716 52.037 -0.121 0.000 0.620 339 A CB -0.557 18.386 19.000 -0.096 0.000 0.819 339 A HN 0.559 nan 8.150 nan 0.000 0.442 340 Q N -0.775 118.962 119.800 -0.105 0.000 2.230 340 Q HA -0.063 4.277 4.340 0.000 0.000 0.202 340 Q C 1.866 177.822 176.000 -0.073 0.000 0.963 340 Q CA 1.093 56.847 55.803 -0.082 0.000 0.866 340 Q CB -0.190 28.495 28.738 -0.087 0.000 0.931 340 Q HN 0.796 nan 8.270 nan 0.000 0.452 341 N N 0.133 118.778 118.700 -0.091 0.000 2.457 341 N HA -0.074 4.666 4.740 0.000 0.000 0.180 341 N C -0.169 175.306 175.510 -0.057 0.000 1.050 341 N CA 0.133 53.140 53.050 -0.072 0.000 0.906 341 N CB 0.478 38.913 38.487 -0.088 0.000 0.968 341 N HN 0.171 nan 8.380 nan 0.000 0.445 342 D N 0.000 120.363 120.400 -0.062 0.000 6.856 342 D HA 0.000 4.640 4.640 0.000 0.000 0.175 342 D CA 0.000 53.973 54.000 -0.044 0.000 0.868 342 D CB 0.000 40.772 40.800 -0.046 0.000 0.688 342 D HN 0.000 nan 8.370 nan 0.000 0.683