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_M 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 0.000 174.895 174.900 -0.008 0.000 0.946 35 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 36 L N 0.695 121.912 121.223 -0.009 0.000 2.468 36 L HA 0.411 4.751 4.340 0.000 0.000 0.253 36 L C 1.531 178.397 176.870 -0.007 0.000 1.237 36 L CA -0.209 54.626 54.840 -0.009 0.000 0.823 36 L CB 0.713 42.765 42.059 -0.011 0.000 1.124 36 L HN 0.763 nan 8.230 nan 0.000 0.504 37 S N -0.701 114.995 115.700 -0.006 0.000 2.632 37 S HA 0.206 4.676 4.470 0.000 0.000 0.271 37 S C 0.589 175.186 174.600 -0.005 0.000 1.260 37 S CA -0.777 57.420 58.200 -0.004 0.000 1.010 37 S CB 1.488 64.687 63.200 -0.002 0.000 0.965 37 S HN 0.517 nan 8.310 nan 0.000 0.534 38 K N 1.072 121.470 120.400 -0.004 0.000 2.057 38 K HA -0.017 4.303 4.320 0.000 0.000 0.207 38 K C -0.952 175.646 176.600 -0.003 0.000 1.049 38 K CA 1.453 57.737 56.287 -0.004 0.000 0.931 38 K CB -1.277 31.221 32.500 -0.003 0.000 0.714 38 K HN 0.489 nan 8.250 nan 0.000 0.440 39 P HA -0.189 nan 4.420 nan 0.000 0.215 39 P C 1.231 178.530 177.300 -0.002 0.000 1.153 39 P CA 0.970 64.070 63.100 0.001 0.000 0.853 39 P CB 0.123 31.826 31.700 0.004 0.000 0.788 40 L N -1.399 119.822 121.223 -0.004 0.000 2.217 40 L HA -0.034 4.306 4.340 0.000 0.000 0.211 40 L C 2.045 178.906 176.870 -0.016 0.000 1.107 40 L CA 1.485 56.319 54.840 -0.010 0.000 0.783 40 L CB -1.112 40.941 42.059 -0.010 0.000 0.919 40 L HN -0.113 nan 8.230 nan 0.000 0.442 41 L N -0.966 120.249 121.223 -0.013 0.000 2.141 41 L HA -0.150 4.190 4.340 0.000 0.000 0.209 41 L C 2.338 179.200 176.870 -0.014 0.000 1.094 41 L CA 1.094 55.925 54.840 -0.014 0.000 0.763 41 L CB -0.388 41.665 42.059 -0.011 0.000 0.908 41 L HN 0.341 nan 8.230 nan 0.000 0.437 42 E N -0.177 120.017 120.200 -0.010 0.000 2.112 42 E HA -0.209 4.141 4.350 0.000 0.000 0.190 42 E C 2.049 178.644 176.600 -0.007 0.000 0.979 42 E CA 0.737 57.132 56.400 -0.007 0.000 0.814 42 E CB -0.024 29.674 29.700 -0.003 0.000 0.762 42 E HN 0.255 nan 8.360 nan 0.000 0.460 43 L N 0.759 121.977 121.223 -0.010 0.000 2.072 43 L HA -0.097 4.243 4.340 0.000 0.000 0.205 43 L C 2.147 178.994 176.870 -0.039 0.000 1.079 43 L CA 1.500 56.334 54.840 -0.010 0.000 0.752 43 L CB -0.259 41.794 42.059 -0.009 0.000 0.906 43 L HN 0.102 nan 8.230 nan 0.000 0.436 44 M N -0.193 119.376 119.600 -0.051 0.000 2.103 44 M HA -0.223 4.257 4.480 0.000 0.000 0.255 44 M C -0.225 176.038 176.300 -0.062 0.000 1.074 44 M CA 2.456 57.714 55.300 -0.069 0.000 1.090 44 M CB -1.714 30.855 32.600 -0.052 0.000 1.325 44 M HN 0.205 nan 8.290 nan 0.000 0.403 45 P HA -0.077 nan 4.420 nan 0.000 0.225 45 P C 1.051 178.338 177.300 -0.022 0.000 1.148 45 P CA 1.166 64.249 63.100 -0.027 0.000 0.779 45 P CB -0.191 31.500 31.700 -0.016 0.000 0.780 46 T N -0.421 114.122 114.554 -0.018 0.000 2.857 46 T HA 0.023 4.373 4.350 0.000 0.000 0.266 46 T C 0.790 175.488 174.700 -0.002 0.000 1.048 46 T CA 0.360 62.472 62.100 0.019 0.000 1.139 46 T CB -0.591 68.320 68.868 0.071 0.000 0.874 46 T HN 0.049 nan 8.240 nan 0.000 0.455 47 L N 1.817 122.959 121.223 -0.134 0.000 2.562 47 L HA 0.329 4.669 4.340 0.000 0.000 0.271 47 L C 1.519 178.319 176.870 -0.117 0.000 1.167 47 L CA 0.368 55.049 54.840 -0.265 0.000 0.917 47 L CB -0.271 41.578 42.059 -0.350 0.000 1.187 47 L HN 0.485 nan 8.230 nan 0.000 0.482 48 G N 1.815 110.581 108.800 -0.058 0.000 2.168 48 G HA2 -0.212 3.748 3.960 0.000 0.000 0.197 48 G HA3 -0.212 3.748 3.960 0.000 0.000 0.197 48 G C 0.158 175.073 174.900 0.025 0.000 0.997 48 G CA 0.009 45.103 45.100 -0.010 0.000 0.658 48 G HN 0.782 nan 8.290 nan 0.000 0.513 49 T N -2.871 111.716 114.554 0.055 0.000 2.916 49 T HA 0.610 4.960 4.350 0.000 0.000 0.292 49 T C 0.499 175.246 174.700 0.078 0.000 1.064 49 T CA 0.150 62.282 62.100 0.055 0.000 1.011 49 T CB 2.017 70.909 68.868 0.040 0.000 1.152 49 T HN -0.174 nan 8.240 nan 0.000 0.510 50 D N 0.610 121.039 120.400 0.048 0.000 2.351 50 D HA -0.003 4.637 4.640 0.000 0.000 0.216 50 D C 2.087 178.403 176.300 0.026 0.000 0.968 50 D CA 1.103 55.125 54.000 0.036 0.000 0.899 50 D CB -0.355 40.456 40.800 0.019 0.000 0.907 50 D HN 0.739 nan 8.370 nan 0.000 0.514 51 A N 0.457 123.302 122.820 0.041 0.000 1.969 51 A HA -0.084 4.236 4.320 0.000 0.000 0.218 51 A C 0.939 178.541 177.584 0.030 0.000 1.169 51 A CA 0.218 52.272 52.037 0.028 0.000 0.635 51 A CB -0.387 18.635 19.000 0.037 0.000 0.810 51 A HN 0.200 nan 8.150 nan 0.000 0.445 52 F N 0.275 120.189 119.950 -0.060 0.000 2.396 52 F HA 0.545 5.072 4.527 0.000 0.000 0.343 52 F C 0.132 175.875 175.800 -0.094 0.000 1.104 52 F CA 0.544 58.483 58.000 -0.101 0.000 1.161 52 F CB 1.263 40.190 39.000 -0.121 0.000 1.146 52 F HN -0.027 nan 8.300 nan 0.000 0.522 53 T N 5.812 119.493 114.554 -1.454 0.000 3.087 53 T HA 0.372 4.722 4.350 0.000 0.000 0.351 53 T C -1.304 172.791 174.700 -1.009 0.000 1.520 53 T CA -0.563 60.942 62.100 -0.992 0.000 1.111 53 T CB 0.160 68.805 68.868 -0.372 0.000 1.353 53 T HN 0.398 nan 8.240 nan 0.000 0.481 54 F N 2.135 121.752 119.950 -0.555 0.000 2.370 54 F HA 0.566 5.093 4.527 0.000 0.000 0.324 54 F C 1.534 177.232 175.800 -0.169 0.000 1.116 54 F CA -0.188 57.647 58.000 -0.275 0.000 1.123 54 F CB 1.234 40.177 39.000 -0.096 0.000 1.238 54 F HN 0.469 nan 8.300 nan 0.000 0.536 55 S N 1.833 117.604 115.700 0.118 0.000 2.573 55 S HA 0.174 4.644 4.470 0.000 0.000 0.277 55 S C -2.137 172.493 174.600 0.050 0.000 1.346 55 S CA -0.978 57.251 58.200 0.049 0.000 1.034 55 S CB 0.019 63.249 63.200 0.050 0.000 0.879 55 S HN 0.286 nan 8.310 nan 0.000 0.528 56 P HA 0.443 nan 4.420 nan 0.000 0.269 56 P C -0.839 176.466 177.300 0.009 0.000 1.217 56 P CA -0.252 62.854 63.100 0.011 0.000 0.783 56 P CB 0.338 32.039 31.700 0.002 0.000 0.898 57 I N -0.080 120.488 120.570 -0.002 0.000 2.828 57 I HA 0.429 4.599 4.170 0.000 0.000 0.295 57 I C -1.425 174.684 176.117 -0.014 0.000 1.459 57 I CA -0.842 60.453 61.300 -0.010 0.000 1.015 57 I CB 2.194 40.181 38.000 -0.023 0.000 1.345 57 I HN 0.161 nan 8.210 nan 0.000 0.449 58 R N 3.744 124.236 120.500 -0.012 0.000 2.494 58 R HA 0.590 4.930 4.340 0.000 0.000 0.305 58 R C 0.394 176.685 176.300 -0.016 0.000 0.959 58 R CA -0.171 55.921 56.100 -0.013 0.000 0.864 58 R CB 1.408 31.703 30.300 -0.008 0.000 1.159 58 R HN 0.628 nan 8.270 nan 0.000 0.446 59 E N 0.903 121.091 120.200 -0.020 0.000 2.171 59 E HA -0.214 4.136 4.350 0.000 0.000 0.197 59 E C 1.259 177.849 176.600 -0.018 0.000 0.997 59 E CA 2.260 58.646 56.400 -0.023 0.000 0.810 59 E CB 0.029 29.714 29.700 -0.025 0.000 0.738 59 E HN 0.781 nan 8.360 nan 0.000 0.467 60 S N -0.660 115.032 115.700 -0.013 0.000 2.442 60 S HA -0.139 4.331 4.470 0.000 0.000 0.236 60 S C 1.969 176.567 174.600 -0.003 0.000 1.007 60 S CA 1.371 59.566 58.200 -0.008 0.000 0.965 60 S CB -0.494 62.702 63.200 -0.006 0.000 0.773 60 S HN 0.152 nan 8.310 nan 0.000 0.504 61 T N 2.272 116.824 114.554 -0.003 0.000 2.821 61 T HA 0.011 4.361 4.350 0.000 0.000 0.267 61 T C 1.885 176.588 174.700 0.004 0.000 1.046 61 T CA 1.300 63.401 62.100 0.002 0.000 1.139 61 T CB -0.449 68.420 68.868 0.001 0.000 0.871 61 T HN 0.318 nan 8.240 nan 0.000 0.454 62 V N 1.111 121.022 119.914 -0.005 0.000 2.270 62 V HA -0.147 3.973 4.120 0.000 0.000 0.245 62 V C 2.691 178.785 176.094 -0.001 0.000 1.043 62 V CA 1.884 64.179 62.300 -0.007 0.000 1.014 62 V CB -0.927 30.883 31.823 -0.023 0.000 0.645 62 V HN 0.482 nan 8.190 nan 0.000 0.447 63 S N -0.132 115.565 115.700 -0.005 0.000 2.359 63 S HA -0.283 4.187 4.470 0.000 0.000 0.222 63 S C 2.210 176.821 174.600 0.019 0.000 1.038 63 S CA 2.087 60.287 58.200 -0.001 0.000 1.051 63 S CB -0.301 62.895 63.200 -0.007 0.000 0.944 63 S HN 0.532 nan 8.310 nan 0.000 0.433 64 R N 0.560 121.072 120.500 0.020 0.000 2.105 64 R HA -0.046 4.294 4.340 0.000 0.000 0.239 64 R C 2.609 178.939 176.300 0.051 0.000 1.135 64 R CA 1.325 57.445 56.100 0.034 0.000 0.967 64 R CB -0.591 29.723 30.300 0.024 0.000 0.861 64 R HN 0.530 nan 8.270 nan 0.000 0.442 65 A N 0.654 123.500 122.820 0.042 0.000 1.933 65 A HA -0.160 4.160 4.320 0.000 0.000 0.218 65 A C 2.093 179.720 177.584 0.072 0.000 1.175 65 A CA 1.357 53.425 52.037 0.052 0.000 0.628 65 A CB -0.304 18.717 19.000 0.036 0.000 0.814 65 A HN 0.193 nan 8.150 nan 0.000 0.444 66 M N -0.555 119.083 119.600 0.064 0.000 2.134 66 M HA -0.080 4.400 4.480 0.000 0.000 0.262 66 M C 2.531 178.917 176.300 0.144 0.000 1.076 66 M CA 1.849 57.198 55.300 0.082 0.000 1.143 66 M CB -0.885 31.734 32.600 0.031 0.000 1.346 66 M HN 0.633 nan 8.290 nan 0.000 0.421 67 T N -0.715 113.915 114.554 0.126 0.000 2.643 67 T HA -0.199 4.151 4.350 0.000 0.000 0.264 67 T C 1.899 176.748 174.700 0.250 0.000 1.045 67 T CA 1.477 63.689 62.100 0.187 0.000 1.155 67 T CB -0.648 68.292 68.868 0.119 0.000 0.863 67 T HN 0.309 nan 8.240 nan 0.000 0.420 68 R N 1.077 121.686 120.500 0.182 0.000 2.140 68 R HA -0.150 4.190 4.340 0.000 0.000 0.250 68 R C 2.877 179.338 176.300 0.268 0.000 1.150 68 R CA 1.749 57.972 56.100 0.206 0.000 0.966 68 R CB -0.174 30.205 30.300 0.132 0.000 0.869 68 R HN 0.484 nan 8.270 nan 0.000 0.445 69 R N -1.427 119.204 120.500 0.219 0.000 2.062 69 R HA -0.149 4.191 4.340 0.000 0.000 0.229 69 R C 2.249 178.688 176.300 0.231 0.000 1.128 69 R CA 1.502 57.717 56.100 0.193 0.000 0.960 69 R CB -0.552 29.841 30.300 0.154 0.000 0.855 69 R HN 0.286 nan 8.270 nan 0.000 0.432 70 Y N 0.907 121.309 120.300 0.171 0.000 2.207 70 Y HA -0.280 4.270 4.550 0.000 0.000 0.287 70 Y C 2.031 178.076 175.900 0.240 0.000 1.156 70 Y CA 1.531 59.756 58.100 0.208 0.000 1.182 70 Y CB -0.356 38.239 38.460 0.225 0.000 0.979 70 Y HN 0.053 nan 8.280 nan 0.000 0.521 71 F N 0.119 120.179 119.950 0.184 0.000 2.113 71 F HA -0.117 4.410 4.527 0.000 0.000 0.297 71 F C 2.270 178.106 175.800 0.059 0.000 1.103 71 F CA 1.588 59.648 58.000 0.100 0.000 1.248 71 F CB -0.813 38.253 39.000 0.110 0.000 0.999 71 F HN -0.009 nan 8.300 nan 0.000 0.475 72 A N 0.700 123.392 122.820 -0.214 0.000 1.892 72 A HA -0.250 4.070 4.320 0.000 0.000 0.218 72 A C 1.984 179.419 177.584 -0.248 0.000 1.188 72 A CA 2.240 54.077 52.037 -0.335 0.000 0.631 72 A CB -1.183 17.801 19.000 -0.027 0.000 0.822 72 A HN 0.543 nan 8.150 nan 0.000 0.447 73 D N -0.409 119.928 120.400 -0.105 0.000 2.078 73 D HA -0.130 4.511 4.640 0.000 0.000 0.193 73 D C 1.870 178.232 176.300 0.103 0.000 0.990 73 D CA 1.217 55.224 54.000 0.012 0.000 0.827 73 D CB -0.671 40.052 40.800 -0.128 0.000 0.975 73 D HN 0.246 nan 8.370 nan 0.000 0.451 74 L N 1.355 122.532 121.223 -0.076 0.000 2.051 74 L HA -0.217 4.123 4.340 0.000 0.000 0.214 74 L C 1.915 178.701 176.870 -0.140 0.000 1.076 74 L CA 1.758 56.513 54.840 -0.141 0.000 0.758 74 L CB -0.776 41.164 42.059 -0.198 0.000 0.890 74 L HN -0.019 nan 8.230 nan 0.000 0.433 75 D N -1.106 119.091 120.400 -0.338 0.000 2.078 75 D HA -0.153 4.487 4.640 0.000 0.000 0.193 75 D C 2.123 178.310 176.300 -0.189 0.000 0.990 75 D CA 1.510 55.288 54.000 -0.370 0.000 0.827 75 D CB -0.049 40.220 40.800 -0.885 0.000 0.975 75 D HN 0.310 nan 8.370 nan 0.000 0.451 76 A N -0.099 122.617 122.820 -0.173 0.000 1.908 76 A HA -0.205 4.115 4.320 0.000 0.000 0.218 76 A C 2.133 179.624 177.584 -0.155 0.000 1.181 76 A CA 1.606 53.557 52.037 -0.143 0.000 0.627 76 A CB -0.946 17.967 19.000 -0.145 0.000 0.818 76 A HN 0.492 nan 8.150 nan 0.000 0.445 77 H N -1.028 118.032 119.070 -0.016 0.000 2.548 77 H HA 0.212 4.768 4.556 0.000 0.000 0.268 77 H C 2.355 177.689 175.328 0.009 0.000 0.975 77 H CA 0.638 56.715 56.048 0.048 0.000 1.195 77 H CB -0.063 29.837 29.762 0.229 0.000 1.397 77 H HN 0.569 nan 8.280 nan 0.000 0.572 78 A N 1.214 124.060 122.820 0.043 0.000 2.042 78 A HA -0.194 4.126 4.320 0.000 0.000 0.222 78 A C 1.050 178.634 177.584 0.000 0.000 1.167 78 A CA 1.411 53.442 52.037 -0.009 0.000 0.649 78 A CB -0.092 18.889 19.000 -0.033 0.000 0.809 78 A HN 0.272 nan 8.150 nan 0.000 0.457 79 E N -1.008 119.189 120.200 -0.006 0.000 2.235 79 E HA 0.512 4.862 4.350 0.000 0.000 0.252 79 E C -0.433 176.159 176.600 -0.014 0.000 0.886 79 E CA -0.120 56.277 56.400 -0.006 0.000 0.767 79 E CB 1.094 30.785 29.700 -0.016 0.000 1.205 79 E HN 0.174 nan 8.360 nan 0.000 0.421 80 T N 1.870 116.437 114.554 0.022 0.000 2.883 80 T HA 0.319 4.669 4.350 0.000 0.000 0.284 80 T C 0.068 174.814 174.700 0.077 0.000 1.041 80 T CA -0.481 61.632 62.100 0.022 0.000 1.007 80 T CB 1.007 69.928 68.868 0.089 0.000 1.220 80 T HN 0.346 nan 8.240 nan 0.000 0.552 81 D N 0.217 120.672 120.400 0.092 0.000 2.290 81 D HA 0.281 4.921 4.640 0.000 0.000 0.224 81 D C 0.366 176.809 176.300 0.238 0.000 0.967 81 D CA 0.952 55.079 54.000 0.213 0.000 0.893 81 D CB 0.424 41.273 40.800 0.082 0.000 1.037 81 D HN 0.440 nan 8.370 nan 0.000 0.477 82 I N 0.764 121.402 120.570 0.114 0.000 2.647 82 I HA 0.263 4.433 4.170 0.000 0.000 0.295 82 I C -0.888 175.288 176.117 0.098 0.000 1.078 82 I CA -0.832 60.532 61.300 0.107 0.000 1.048 82 I CB 3.292 41.316 38.000 0.041 0.000 1.239 82 I HN -0.358 nan 8.210 nan 0.000 0.421 83 V N 6.471 126.444 119.914 0.098 0.000 2.540 83 V HA 0.508 4.628 4.120 0.000 0.000 0.302 83 V C -0.317 175.825 176.094 0.079 0.000 1.035 83 V CA -0.460 61.897 62.300 0.095 0.000 0.873 83 V CB 2.272 34.150 31.823 0.091 0.000 0.992 83 V HN 0.447 nan 8.190 nan 0.000 0.428 84 I N 4.882 125.496 120.570 0.074 0.000 2.382 84 I HA 0.407 4.577 4.170 0.000 0.000 0.286 84 I C -0.599 175.556 176.117 0.063 0.000 1.002 84 I CA -0.782 60.557 61.300 0.065 0.000 1.135 84 I CB 2.056 40.090 38.000 0.058 0.000 1.288 84 I HN 0.256 nan 8.210 nan 0.000 0.448 85 V N 5.587 125.538 119.914 0.062 0.000 2.348 85 V HA 0.708 4.828 4.120 0.000 0.000 0.270 85 V C 0.523 176.648 176.094 0.052 0.000 1.037 85 V CA -0.377 61.953 62.300 0.051 0.000 0.872 85 V CB 0.555 32.410 31.823 0.054 0.000 1.002 85 V HN 1.057 nan 8.190 nan 0.000 0.464 86 G N 4.231 113.060 108.800 0.048 0.000 3.380 86 G HA2 0.242 4.202 3.960 0.000 0.000 0.685 86 G HA3 0.242 4.202 3.960 0.000 0.000 0.685 86 G C -0.173 174.759 174.900 0.054 0.000 1.136 86 G CA -0.363 44.768 45.100 0.051 0.000 1.011 86 G HN 1.443 nan 8.290 nan 0.000 0.471 87 A N 1.923 124.777 122.820 0.058 0.000 3.258 87 A HA 0.771 5.091 4.320 0.000 0.000 0.275 87 A C 1.354 178.963 177.584 0.041 0.000 1.452 87 A CA 1.061 53.130 52.037 0.053 0.000 1.120 87 A CB -0.235 18.801 19.000 0.061 0.000 1.107 87 A HN 1.997 nan 8.150 nan 0.000 0.651 88 G N -0.274 108.551 108.800 0.042 0.000 2.543 88 G HA2 0.378 4.338 3.960 0.000 0.000 0.267 88 G HA3 0.378 4.338 3.960 0.000 0.000 0.267 88 G C 1.303 176.236 174.900 0.055 0.000 1.406 88 G CA 0.440 45.560 45.100 0.034 0.000 1.048 88 G HN 0.668 nan 8.290 nan 0.000 0.548 89 S N -1.308 114.456 115.700 0.106 0.000 2.353 89 S HA -0.263 4.207 4.470 0.000 0.000 0.222 89 S C 2.392 177.089 174.600 0.161 0.000 1.035 89 S CA 1.682 60.011 58.200 0.216 0.000 1.025 89 S CB -1.179 62.202 63.200 0.302 0.000 0.902 89 S HN 0.637 nan 8.310 nan 0.000 0.440 90 C N 2.454 121.809 119.300 0.093 0.000 2.442 90 C HA 0.103 4.563 4.460 0.000 0.000 0.279 90 C C 3.105 178.124 174.990 0.047 0.000 1.237 90 C CA 0.988 60.033 59.018 0.044 0.000 1.722 90 C CB -1.869 25.887 27.740 0.026 0.000 2.056 90 C HN 0.689 nan 8.230 nan 0.000 0.469 91 G N 0.303 109.136 108.800 0.054 0.000 2.446 91 G HA2 -0.188 3.772 3.960 0.000 0.000 0.217 91 G HA3 -0.188 3.772 3.960 0.000 0.000 0.217 91 G C 1.630 176.571 174.900 0.069 0.000 1.168 91 G CA 1.133 46.267 45.100 0.057 0.000 0.771 91 G HN 0.609 nan 8.290 nan 0.000 0.551 92 L N 0.723 121.989 121.223 0.072 0.000 2.083 92 L HA -0.102 4.238 4.340 0.000 0.000 0.209 92 L C 3.178 180.136 176.870 0.147 0.000 1.083 92 L CA 1.282 56.169 54.840 0.078 0.000 0.752 92 L CB -0.280 41.793 42.059 0.023 0.000 0.899 92 L HN 0.191 nan 8.230 nan 0.000 0.433 93 S N -0.355 115.436 115.700 0.151 0.000 2.402 93 S HA -0.094 4.376 4.470 0.000 0.000 0.229 93 S C 2.141 176.839 174.600 0.163 0.000 1.021 93 S CA 1.016 59.321 58.200 0.175 0.000 0.974 93 S CB -0.156 62.964 63.200 -0.133 0.000 0.800 93 S HN 0.498 nan 8.310 nan 0.000 0.484 94 A N 1.790 124.666 122.820 0.093 0.000 1.872 94 A HA 0.221 4.541 4.320 0.000 0.000 0.214 94 A C 2.385 180.032 177.584 0.105 0.000 1.187 94 A CA 1.493 53.579 52.037 0.082 0.000 0.614 94 A CB -1.200 17.833 19.000 0.055 0.000 0.826 94 A HN 0.492 nan 8.150 nan 0.000 0.442 95 A N -1.364 121.519 122.820 0.105 0.000 1.948 95 A HA -0.151 4.169 4.320 0.000 0.000 0.220 95 A C 2.110 179.755 177.584 0.102 0.000 1.177 95 A CA 1.867 53.954 52.037 0.085 0.000 0.636 95 A CB -0.807 18.239 19.000 0.076 0.000 0.815 95 A HN 0.756 nan 8.150 nan 0.000 0.449 96 Y N 0.609 120.955 120.300 0.076 0.000 2.084 96 Y HA -0.178 4.372 4.550 0.000 0.000 0.279 96 Y C 2.422 178.379 175.900 0.095 0.000 1.119 96 Y CA 2.121 60.276 58.100 0.091 0.000 1.101 96 Y CB -0.720 37.843 38.460 0.171 0.000 0.989 96 Y HN 0.041 nan 8.280 nan 0.000 0.484 97 V N 0.546 120.553 119.914 0.155 0.000 2.278 97 V HA -0.354 3.766 4.120 0.000 0.000 0.251 97 V C 2.429 178.486 176.094 -0.062 0.000 1.062 97 V CA 2.071 64.403 62.300 0.053 0.000 1.038 97 V CB -1.172 30.770 31.823 0.197 0.000 0.646 97 V HN 0.508 nan 8.190 nan 0.000 0.447 98 L N 1.087 122.296 121.223 -0.022 0.000 1.994 98 L HA -0.156 4.184 4.340 0.000 0.000 0.208 98 L C 2.725 179.537 176.870 -0.098 0.000 1.071 98 L CA 2.558 57.370 54.840 -0.046 0.000 0.745 98 L CB -0.770 41.276 42.059 -0.021 0.000 0.892 98 L HN 0.552 nan 8.230 nan 0.000 0.431 99 S N -3.141 112.490 115.700 -0.115 0.000 2.447 99 S HA -0.137 4.333 4.470 0.000 0.000 0.233 99 S C 1.773 176.276 174.600 -0.163 0.000 1.006 99 S CA 1.339 59.464 58.200 -0.125 0.000 0.957 99 S CB -0.911 62.228 63.200 -0.101 0.000 0.773 99 S HN 0.506 nan 8.310 nan 0.000 0.507 100 T N 2.684 117.092 114.554 -0.244 0.000 2.851 100 T HA 0.241 4.591 4.350 0.000 0.000 0.262 100 T C 1.683 176.297 174.700 -0.144 0.000 1.043 100 T CA 1.010 62.962 62.100 -0.247 0.000 1.140 100 T CB -0.377 68.235 68.868 -0.426 0.000 0.872 100 T HN 0.288 nan 8.240 nan 0.000 0.446 101 L N 0.060 121.213 121.223 -0.116 0.000 2.156 101 L HA 0.080 4.420 4.340 0.000 0.000 0.208 101 L C 1.107 177.934 176.870 -0.072 0.000 1.095 101 L CA 0.824 55.624 54.840 -0.066 0.000 0.770 101 L CB 0.007 42.047 42.059 -0.031 0.000 0.914 101 L HN -0.042 nan 8.230 nan 0.000 0.439 102 R N -0.537 119.906 120.500 -0.096 0.000 2.651 102 R HA 0.237 4.577 4.340 0.000 0.000 0.282 102 R C -2.027 174.206 176.300 -0.111 0.000 1.565 102 R CA -1.728 54.305 56.100 -0.111 0.000 1.661 102 R CB 0.357 30.562 30.300 -0.157 0.000 1.189 102 R HN -0.042 nan 8.270 nan 0.000 0.621 103 P HA -0.147 nan 4.420 nan 0.000 0.223 103 P C 0.796 178.050 177.300 -0.076 0.000 1.144 103 P CA 1.104 64.157 63.100 -0.077 0.000 0.783 103 P CB 0.304 31.967 31.700 -0.061 0.000 0.771 104 D N -1.114 119.235 120.400 -0.085 0.000 2.289 104 D HA -0.057 4.583 4.640 0.000 0.000 0.207 104 D C 0.575 176.812 176.300 -0.105 0.000 0.966 104 D CA 0.435 54.387 54.000 -0.080 0.000 0.868 104 D CB -0.307 40.452 40.800 -0.069 0.000 0.943 104 D HN 0.199 nan 8.370 nan 0.000 0.514 105 L N 0.951 122.082 121.223 -0.153 0.000 2.334 105 L HA 0.345 4.685 4.340 0.000 0.000 0.277 105 L C 0.715 177.511 176.870 -0.123 0.000 1.075 105 L CA -0.903 53.821 54.840 -0.194 0.000 0.804 105 L CB 1.535 43.389 42.059 -0.342 0.000 1.174 105 L HN -0.165 nan 8.230 nan 0.000 0.438 106 R N 3.597 124.039 120.500 -0.097 0.000 2.234 106 R HA 0.475 4.815 4.340 0.000 0.000 0.324 106 R C -0.999 175.295 176.300 -0.009 0.000 1.054 106 R CA -0.341 55.717 56.100 -0.070 0.000 0.912 106 R CB 0.477 30.689 30.300 -0.146 0.000 1.030 106 R HN 0.592 nan 8.270 nan 0.000 0.455 107 I N 4.567 125.157 120.570 0.035 0.000 2.328 107 I HA 0.177 4.347 4.170 0.000 0.000 0.287 107 I C -0.340 175.841 176.117 0.107 0.000 1.012 107 I CA -0.553 60.779 61.300 0.053 0.000 1.195 107 I CB 2.022 40.025 38.000 0.006 0.000 1.350 107 I HN 0.583 nan 8.210 nan 0.000 0.464 108 T N 7.316 121.956 114.554 0.144 0.000 2.781 108 T HA 0.495 4.845 4.350 0.000 0.000 0.305 108 T C 0.146 174.893 174.700 0.079 0.000 1.001 108 T CA -0.266 61.909 62.100 0.126 0.000 0.950 108 T CB 0.279 69.328 68.868 0.303 0.000 0.955 108 T HN 0.280 nan 8.240 nan 0.000 0.471 109 I N 3.479 124.053 120.570 0.007 0.000 2.325 109 I HA 0.313 4.483 4.170 0.000 0.000 0.291 109 I C -0.215 175.957 176.117 0.092 0.000 1.019 109 I CA -0.790 60.533 61.300 0.038 0.000 1.302 109 I CB 1.166 39.172 38.000 0.010 0.000 1.401 109 I HN 0.247 nan 8.210 nan 0.000 0.485 110 V N 5.663 125.641 119.914 0.106 0.000 2.326 110 V HA 0.282 4.402 4.120 0.000 0.000 0.281 110 V C -0.183 175.959 176.094 0.080 0.000 1.015 110 V CA -0.541 61.832 62.300 0.122 0.000 0.823 110 V CB 1.258 33.126 31.823 0.075 0.000 1.009 110 V HN 0.687 nan 8.190 nan 0.000 0.436 111 E N 4.169 124.430 120.200 0.102 0.000 2.158 111 E HA 0.703 5.053 4.350 0.000 0.000 0.271 111 E C 0.757 177.413 176.600 0.093 0.000 0.911 111 E CA 0.050 56.502 56.400 0.088 0.000 0.767 111 E CB 1.910 31.668 29.700 0.098 0.000 1.120 111 E HN 0.550 nan 8.360 nan 0.000 0.405 112 A N 4.102 126.962 122.820 0.066 0.000 1.865 112 A HA 0.063 4.383 4.320 0.000 0.000 0.217 112 A C 1.374 179.013 177.584 0.092 0.000 1.191 112 A CA 1.446 53.523 52.037 0.067 0.000 0.623 112 A CB -1.296 17.729 19.000 0.040 0.000 0.826 112 A HN 0.669 nan 8.150 nan 0.000 0.444 113 G N -1.804 107.053 108.800 0.094 0.000 2.636 113 G HA2 0.333 4.293 3.960 0.000 0.000 0.246 113 G HA3 0.333 4.293 3.960 0.000 0.000 0.246 113 G C 0.886 175.849 174.900 0.105 0.000 1.216 113 G CA 0.099 45.258 45.100 0.099 0.000 0.854 113 G HN 0.193 nan 8.290 nan 0.000 0.572 114 V N 1.462 121.426 119.914 0.083 0.000 2.307 114 V HA 0.032 4.152 4.120 0.000 0.000 0.245 114 V C 2.016 178.160 176.094 0.083 0.000 1.045 114 V CA 2.072 64.414 62.300 0.071 0.000 1.024 114 V CB -0.746 31.096 31.823 0.032 0.000 0.651 114 V HN 0.856 nan 8.190 nan 0.000 0.449 115 A N 1.693 124.565 122.820 0.087 0.000 2.289 115 A HA 0.641 4.961 4.320 0.000 0.000 0.298 115 A C -2.025 175.695 177.584 0.226 0.000 1.208 115 A CA -1.215 50.898 52.037 0.126 0.000 0.845 115 A CB 0.284 19.315 19.000 0.051 0.000 1.125 115 A HN 0.317 nan 8.150 nan 0.000 0.517 116 P HA 0.548 nan 4.420 nan 0.000 0.293 116 P C 0.686 178.199 177.300 0.355 0.000 1.304 116 P CA 0.749 63.996 63.100 0.245 0.000 0.767 116 P CB 1.020 32.817 31.700 0.162 0.000 1.247 117 G N -2.575 106.288 108.800 0.106 0.000 2.201 117 G HA2 -0.032 3.928 3.960 0.000 0.000 0.212 117 G HA3 -0.032 3.928 3.960 0.000 0.000 0.212 117 G C 0.726 175.535 174.900 -0.153 0.000 0.994 117 G CA 0.300 45.269 45.100 -0.219 0.000 0.644 117 G HN 0.907 nan 8.290 nan 0.000 0.508 118 G N -0.001 108.845 108.800 0.078 0.000 2.632 118 G HA2 0.117 4.077 3.960 0.000 0.000 0.322 118 G HA3 0.117 4.077 3.960 0.000 0.000 0.322 118 G C 1.434 176.410 174.900 0.125 0.000 1.326 118 G CA 1.787 46.945 45.100 0.096 0.000 0.986 118 G HN 1.933 nan 8.290 nan 0.000 0.541 119 G N -0.073 108.790 108.800 0.105 0.000 3.379 119 G HA2 0.556 4.516 3.960 0.000 0.000 0.253 119 G HA3 0.556 4.516 3.960 0.000 0.000 0.253 119 G C 0.938 175.974 174.900 0.227 0.000 1.262 119 G CA 1.187 46.381 45.100 0.157 0.000 0.959 119 G HN 1.658 nan 8.290 nan 0.000 0.524 120 A N -0.641 122.216 122.820 0.062 0.000 2.423 120 A HA 0.359 4.679 4.320 0.000 0.000 0.246 120 A C 1.221 178.688 177.584 -0.196 0.000 1.278 120 A CA -0.487 51.522 52.037 -0.047 0.000 0.903 120 A CB -0.274 18.649 19.000 -0.127 0.000 0.997 120 A HN 0.532 nan 8.150 nan 0.000 0.510 121 W N -0.544 120.839 121.300 0.139 0.000 3.197 121 W HA 0.480 5.140 4.660 0.000 0.000 0.274 121 W C 0.227 176.866 176.519 0.199 0.000 1.297 121 W CA -0.100 57.333 57.345 0.147 0.000 1.662 121 W CB 0.239 29.770 29.460 0.117 0.000 1.106 121 W HN 0.083 nan 8.180 nan 0.000 0.663 122 L N -1.660 119.760 121.223 0.328 0.000 2.403 122 L HA 0.695 5.035 4.340 0.000 0.000 0.253 122 L C 0.914 177.915 176.870 0.218 0.000 1.045 122 L CA -0.807 54.172 54.840 0.232 0.000 0.845 122 L CB 1.237 43.420 42.059 0.206 0.000 1.447 122 L HN -0.173 nan 8.230 nan 0.000 0.411 123 G N -0.647 108.248 108.800 0.159 0.000 3.182 123 G HA2 0.539 4.499 3.960 0.000 0.000 0.167 123 G HA3 0.539 4.499 3.960 0.000 0.000 0.167 123 G C -0.195 174.803 174.900 0.163 0.000 1.537 123 G CA 0.101 45.333 45.100 0.221 0.000 1.046 123 G HN 0.727 nan 8.290 nan 0.000 0.580 124 G N -1.976 106.901 108.800 0.127 0.000 2.410 124 G HA2 0.445 4.405 3.960 0.000 0.000 0.330 124 G HA3 0.445 4.405 3.960 0.000 0.000 0.330 124 G C 0.134 174.905 174.900 -0.214 0.000 1.142 124 G CA 0.101 45.211 45.100 0.016 0.000 0.902 124 G HN 0.783 nan 8.290 nan 0.000 0.491 125 Q N -0.057 119.568 119.800 -0.291 0.000 2.434 125 Q HA -0.199 4.141 4.340 0.000 0.000 0.299 125 Q C 0.658 176.184 176.000 -0.791 0.000 1.286 125 Q CA 0.762 56.235 55.803 -0.550 0.000 0.872 125 Q CB -1.224 27.094 28.738 -0.700 0.000 1.193 125 Q HN 0.806 nan 8.270 nan 0.000 0.466 126 L N -3.202 117.800 121.223 -0.369 0.000 4.696 126 L HA -0.293 4.047 4.340 0.000 0.000 0.425 126 L C 0.072 176.891 176.870 -0.085 0.000 1.115 126 L CA 0.720 55.445 54.840 -0.193 0.000 0.996 126 L CB -1.834 40.132 42.059 -0.155 0.000 2.077 126 L HN 0.253 nan 8.230 nan 0.000 0.792 127 F N -0.256 119.707 119.950 0.023 0.000 2.390 127 F HA 0.265 4.792 4.527 0.000 0.000 0.307 127 F C 1.869 177.630 175.800 -0.065 0.000 1.227 127 F CA 0.238 58.233 58.000 -0.008 0.000 1.179 127 F CB 0.416 39.414 39.000 -0.003 0.000 1.280 127 F HN -0.208 nan 8.300 nan 0.000 0.548 128 S N -0.351 115.385 115.700 0.060 0.000 2.452 128 S HA 0.235 4.705 4.470 0.000 0.000 0.225 128 S C 0.766 175.217 174.600 -0.248 0.000 1.057 128 S CA 0.256 58.259 58.200 -0.327 0.000 0.949 128 S CB -0.284 62.585 63.200 -0.553 0.000 0.836 128 S HN 0.644 nan 8.310 nan 0.000 0.518 129 A N 2.845 125.623 122.820 -0.070 0.000 2.561 129 A HA 0.264 4.584 4.320 0.000 0.000 0.251 129 A C 0.028 177.637 177.584 0.041 0.000 1.062 129 A CA 0.294 52.330 52.037 -0.002 0.000 0.761 129 A CB -0.531 18.490 19.000 0.035 0.000 0.986 129 A HN 0.546 nan 8.150 nan 0.000 0.510 130 M N 4.827 124.432 119.600 0.008 0.000 2.080 130 M HA 0.467 4.947 4.480 0.000 0.000 0.350 130 M C -1.373 174.961 176.300 0.058 0.000 1.173 130 M CA -0.329 54.960 55.300 -0.019 0.000 1.052 130 M CB 0.606 33.027 32.600 -0.298 0.000 1.577 130 M HN 0.360 nan 8.290 nan 0.000 0.455 131 V N 7.175 127.181 119.914 0.154 0.000 2.394 131 V HA 0.471 4.591 4.120 0.000 0.000 0.282 131 V C -0.078 176.087 176.094 0.120 0.000 1.031 131 V CA -0.368 62.011 62.300 0.133 0.000 0.881 131 V CB 1.495 33.359 31.823 0.069 0.000 0.982 131 V HN 0.934 nan 8.190 nan 0.000 0.451 132 M N 4.929 124.575 119.600 0.078 0.000 2.253 132 M HA 0.545 5.025 4.480 0.000 0.000 0.314 132 M C -0.364 175.963 176.300 0.046 0.000 1.019 132 M CA -0.569 54.746 55.300 0.026 0.000 0.932 132 M CB 2.555 35.121 32.600 -0.057 0.000 1.606 132 M HN 0.549 nan 8.290 nan 0.000 0.430 133 R N 1.786 122.309 120.500 0.038 0.000 2.490 133 R HA 0.362 4.702 4.340 0.000 0.000 0.278 133 R C -0.291 176.014 176.300 0.009 0.000 1.069 133 R CA -0.531 55.605 56.100 0.058 0.000 1.080 133 R CB 1.016 31.337 30.300 0.035 0.000 1.030 133 R HN 0.506 nan 8.270 nan 0.000 0.491 134 K N 2.852 123.255 120.400 0.005 0.000 2.380 134 K HA 0.044 4.364 4.320 0.000 0.000 0.267 134 K C -1.523 175.074 176.600 -0.005 0.000 0.990 134 K CA -0.982 55.294 56.287 -0.019 0.000 0.946 134 K CB 0.413 32.901 32.500 -0.021 0.000 0.937 134 K HN 0.444 nan 8.250 nan 0.000 0.491 135 P HA 0.084 nan 4.420 nan 0.000 0.249 135 P C 0.237 177.541 177.300 0.007 0.000 1.544 135 P CA 0.132 63.231 63.100 -0.001 0.000 0.932 135 P CB 0.222 31.928 31.700 0.011 0.000 1.524 136 A N 1.782 124.598 122.820 -0.007 0.000 2.076 136 A HA -0.191 4.129 4.320 0.000 0.000 0.220 136 A C 1.949 179.547 177.584 0.023 0.000 1.160 136 A CA 1.689 53.736 52.037 0.016 0.000 0.653 136 A CB -0.877 18.112 19.000 -0.018 0.000 0.801 136 A HN 0.347 nan 8.150 nan 0.000 0.455 137 D N 0.118 120.469 120.400 -0.081 0.000 2.263 137 D HA -0.113 4.527 4.640 0.000 0.000 0.208 137 D C 1.662 177.978 176.300 0.026 0.000 0.971 137 D CA 1.372 55.267 54.000 -0.176 0.000 0.867 137 D CB -0.770 39.821 40.800 -0.350 0.000 0.929 137 D HN 0.271 nan 8.370 nan 0.000 0.492 138 V N 0.313 120.266 119.914 0.065 0.000 2.407 138 V HA -0.209 3.911 4.120 0.000 0.000 0.248 138 V C 2.226 178.407 176.094 0.146 0.000 1.055 138 V CA 1.407 63.767 62.300 0.101 0.000 1.049 138 V CB -0.830 31.048 31.823 0.091 0.000 0.662 138 V HN 0.093 nan 8.190 nan 0.000 0.455 139 F N 0.201 120.174 119.950 0.038 0.000 2.187 139 F HA -0.028 4.499 4.527 0.000 0.000 0.295 139 F C 2.002 177.846 175.800 0.074 0.000 1.091 139 F CA 1.335 59.370 58.000 0.058 0.000 1.308 139 F CB -0.192 38.846 39.000 0.063 0.000 1.030 139 F HN 0.010 nan 8.300 nan 0.000 0.487 140 L N -0.035 121.241 121.223 0.088 0.000 2.127 140 L HA -0.231 4.109 4.340 0.000 0.000 0.211 140 L C 2.064 178.951 176.870 0.029 0.000 1.089 140 L CA 1.315 56.201 54.840 0.075 0.000 0.757 140 L CB -0.803 41.383 42.059 0.211 0.000 0.899 140 L HN 0.113 nan 8.230 nan 0.000 0.434 141 D N -0.242 120.203 120.400 0.076 0.000 2.117 141 D HA -0.200 4.440 4.640 0.000 0.000 0.198 141 D C 2.012 178.272 176.300 -0.068 0.000 0.982 141 D CA 1.149 55.175 54.000 0.044 0.000 0.828 141 D CB 0.009 40.857 40.800 0.080 0.000 0.967 141 D HN 0.265 nan 8.370 nan 0.000 0.464 142 E N 1.074 121.197 120.200 -0.129 0.000 2.070 142 E HA -0.172 4.178 4.350 0.000 0.000 0.197 142 E C 1.924 178.355 176.600 -0.282 0.000 1.004 142 E CA 1.590 57.891 56.400 -0.165 0.000 0.805 142 E CB -0.208 29.386 29.700 -0.178 0.000 0.744 142 E HN 0.238 nan 8.360 nan 0.000 0.451 143 V N -2.715 116.871 119.914 -0.547 0.000 3.623 143 V HA 0.375 4.495 4.120 0.000 0.000 0.271 143 V C 1.308 177.215 176.094 -0.312 0.000 1.248 143 V CA 0.567 62.503 62.300 -0.607 0.000 1.156 143 V CB -0.639 30.633 31.823 -0.918 0.000 0.870 143 V HN 0.404 nan 8.190 nan 0.000 0.453 144 G N 0.227 108.913 108.800 -0.191 0.000 2.256 144 G HA2 -0.172 3.788 3.960 0.000 0.000 0.272 144 G HA3 -0.172 3.788 3.960 0.000 0.000 0.272 144 G C -0.171 174.680 174.900 -0.081 0.000 1.076 144 G CA 0.156 45.189 45.100 -0.112 0.000 0.882 144 G HN 0.953 nan 8.290 nan 0.000 0.497 145 V N 2.439 122.333 119.914 -0.034 0.000 2.334 145 V HA 0.469 4.589 4.120 0.000 0.000 0.281 145 V C -0.904 175.239 176.094 0.082 0.000 1.016 145 V CA -1.390 60.935 62.300 0.041 0.000 0.832 145 V CB 1.755 33.658 31.823 0.135 0.000 0.999 145 V HN 0.349 nan 8.190 nan 0.000 0.439 146 P HA 0.224 nan 4.420 nan 0.000 0.270 146 P C -1.397 175.905 177.300 0.003 0.000 1.227 146 P CA 0.295 63.318 63.100 -0.128 0.000 0.788 146 P CB 0.641 32.285 31.700 -0.094 0.000 0.926 147 Y N -3.993 116.312 120.300 0.008 0.000 2.732 147 Y HA 0.464 5.014 4.550 0.000 0.000 0.342 147 Y C -1.293 174.604 175.900 -0.006 0.000 1.203 147 Y CA -1.292 56.813 58.100 0.009 0.000 1.092 147 Y CB 0.311 38.778 38.460 0.011 0.000 1.345 147 Y HN 0.283 nan 8.280 nan 0.000 0.458 148 E N 1.697 122.051 120.200 0.257 0.000 2.146 148 E HA 0.199 4.549 4.350 0.000 0.000 0.282 148 E C -1.377 175.317 176.600 0.156 0.000 0.989 148 E CA -0.909 55.575 56.400 0.140 0.000 0.799 148 E CB 1.385 31.128 29.700 0.071 0.000 1.088 148 E HN 0.484 nan 8.360 nan 0.000 0.397 149 D N 2.859 123.335 120.400 0.126 0.000 2.312 149 D HA 0.019 4.659 4.640 0.000 0.000 0.252 149 D C 0.033 176.252 176.300 -0.135 0.000 1.150 149 D CA 0.059 54.074 54.000 0.025 0.000 0.870 149 D CB 0.925 41.771 40.800 0.078 0.000 1.153 149 D HN 0.361 nan 8.370 nan 0.000 0.457 150 E N 2.172 122.157 120.200 -0.358 0.000 2.538 150 E HA 0.227 4.577 4.350 0.000 0.000 0.207 150 E C 1.104 177.460 176.600 -0.407 0.000 1.002 150 E CA 0.107 56.211 56.400 -0.494 0.000 0.952 150 E CB 1.118 30.165 29.700 -1.088 0.000 1.031 150 E HN 0.795 nan 8.360 nan 0.000 0.476 151 G N 1.966 110.603 108.800 -0.272 0.000 3.405 151 G HA2 -0.246 3.714 3.960 0.000 0.000 0.246 151 G HA3 -0.246 3.714 3.960 0.000 0.000 0.246 151 G C 0.607 175.446 174.900 -0.102 0.000 1.852 151 G CA 0.095 45.111 45.100 -0.139 0.000 1.510 151 G HN 0.203 nan 8.290 nan 0.000 0.570 152 D N 0.684 121.059 120.400 -0.043 0.000 2.348 152 D HA 0.275 4.915 4.640 0.000 0.000 0.211 152 D C 0.721 177.088 176.300 0.112 0.000 0.998 152 D CA 1.522 55.558 54.000 0.060 0.000 0.873 152 D CB 0.350 41.231 40.800 0.135 0.000 0.925 152 D HN 0.624 nan 8.370 nan 0.000 0.524 153 Y N -1.024 119.256 120.300 -0.033 0.000 2.615 153 Y HA 0.542 5.092 4.550 0.000 0.000 0.341 153 Y C -0.614 175.245 175.900 -0.070 0.000 1.089 153 Y CA -1.728 56.339 58.100 -0.054 0.000 1.049 153 Y CB 0.877 39.316 38.460 -0.035 0.000 1.296 153 Y HN -0.246 nan 8.280 nan 0.000 0.470 154 V N -0.638 119.233 119.914 -0.072 0.000 3.046 154 V HA 0.937 5.057 4.120 0.000 0.000 0.316 154 V C -1.313 174.807 176.094 0.044 0.000 1.104 154 V CA -1.249 60.952 62.300 -0.166 0.000 1.006 154 V CB 1.578 33.078 31.823 -0.537 0.000 1.058 154 V HN 0.807 nan 8.190 nan 0.000 0.440 155 V N 2.445 122.413 119.914 0.091 0.000 2.447 155 V HA 0.408 4.528 4.120 0.000 0.000 0.292 155 V C -0.193 175.987 176.094 0.145 0.000 1.021 155 V CA -0.491 61.892 62.300 0.140 0.000 0.850 155 V CB 1.528 33.449 31.823 0.163 0.000 1.005 155 V HN 0.803 nan 8.190 nan 0.000 0.426 156 V N 5.249 125.232 119.914 0.114 0.000 2.432 156 V HA 0.209 4.329 4.120 0.000 0.000 0.271 156 V C 1.668 177.828 176.094 0.110 0.000 1.046 156 V CA -0.231 62.147 62.300 0.130 0.000 0.945 156 V CB 0.929 32.817 31.823 0.108 0.000 0.992 156 V HN 0.890 nan 8.190 nan 0.000 0.471 157 K N 1.947 122.418 120.400 0.118 0.000 2.067 157 K HA -0.250 4.070 4.320 0.000 0.000 0.226 157 K C 0.742 177.428 176.600 0.143 0.000 1.046 157 K CA 2.055 58.413 56.287 0.117 0.000 0.967 157 K CB -0.102 32.471 32.500 0.122 0.000 0.749 157 K HN 0.756 nan 8.250 nan 0.000 0.456 158 H N -2.904 116.208 119.070 0.070 0.000 2.865 158 H HA 0.291 4.847 4.556 0.000 0.000 0.362 158 H C 0.038 175.402 175.328 0.060 0.000 1.114 158 H CA 0.259 56.354 56.048 0.078 0.000 1.208 158 H CB 2.156 31.974 29.762 0.093 0.000 1.727 158 H HN 0.135 nan 8.280 nan 0.000 0.534 159 A N 3.808 126.754 122.820 0.210 0.000 1.978 159 A HA -0.154 4.166 4.320 0.000 0.000 0.220 159 A C 2.261 179.982 177.584 0.228 0.000 1.170 159 A CA 1.971 54.053 52.037 0.074 0.000 0.636 159 A CB -0.752 18.211 19.000 -0.062 0.000 0.810 159 A HN 0.744 nan 8.150 nan 0.000 0.448 160 A N -0.558 122.590 122.820 0.546 0.000 1.940 160 A HA -0.065 4.255 4.320 0.000 0.000 0.219 160 A C 2.092 179.782 177.584 0.176 0.000 1.176 160 A CA 1.739 53.985 52.037 0.348 0.000 0.631 160 A CB -0.551 18.505 19.000 0.092 0.000 0.814 160 A HN 0.713 nan 8.150 nan 0.000 0.446 161 L N -1.452 119.863 121.223 0.153 0.000 2.083 161 L HA -0.085 4.255 4.340 0.000 0.000 0.209 161 L C 2.145 179.055 176.870 0.067 0.000 1.083 161 L CA 2.237 57.135 54.840 0.097 0.000 0.752 161 L CB -0.777 41.351 42.059 0.114 0.000 0.899 161 L HN 0.461 nan 8.230 nan 0.000 0.433 162 F N -0.079 119.842 119.950 -0.048 0.000 2.060 162 F HA -0.190 4.337 4.527 0.000 0.000 0.295 162 F C 2.292 178.008 175.800 -0.140 0.000 1.120 162 F CA 2.242 60.184 58.000 -0.096 0.000 1.205 162 F CB -0.899 38.018 39.000 -0.139 0.000 0.986 162 F HN 0.045 nan 8.300 nan 0.000 0.470 163 T N 0.193 114.591 114.554 -0.260 0.000 2.720 163 T HA -0.221 4.129 4.350 0.000 0.000 0.268 163 T C 2.232 176.690 174.700 -0.402 0.000 1.037 163 T CA 1.960 63.757 62.100 -0.506 0.000 1.144 163 T CB -0.749 67.628 68.868 -0.818 0.000 0.864 163 T HN 0.511 nan 8.240 nan 0.000 0.444 164 S N 1.027 116.620 115.700 -0.178 0.000 2.383 164 S HA -0.112 4.358 4.470 0.000 0.000 0.227 164 S C 2.188 176.735 174.600 -0.089 0.000 1.026 164 S CA 1.394 59.593 58.200 -0.002 0.000 0.981 164 S CB -1.005 62.275 63.200 0.133 0.000 0.818 164 S HN 0.431 nan 8.310 nan 0.000 0.472 165 T N 2.470 116.927 114.554 -0.161 0.000 2.701 165 T HA 0.000 4.350 4.350 0.000 0.000 0.263 165 T C 1.951 176.502 174.700 -0.248 0.000 1.040 165 T CA 1.488 63.481 62.100 -0.178 0.000 1.147 165 T CB -0.598 68.160 68.868 -0.183 0.000 0.865 165 T HN 0.277 nan 8.240 nan 0.000 0.426 166 V N 1.517 121.177 119.914 -0.424 0.000 2.343 166 V HA -0.107 4.013 4.120 0.000 0.000 0.247 166 V C 2.438 178.411 176.094 -0.200 0.000 1.051 166 V CA 1.157 63.207 62.300 -0.417 0.000 1.036 166 V CB -0.699 30.734 31.823 -0.650 0.000 0.654 166 V HN 0.280 nan 8.190 nan 0.000 0.451 167 L N 0.291 121.401 121.223 -0.187 0.000 1.989 167 L HA -0.166 4.174 4.340 0.000 0.000 0.211 167 L C 2.733 179.586 176.870 -0.028 0.000 1.071 167 L CA 2.399 57.194 54.840 -0.074 0.000 0.749 167 L CB -1.078 40.956 42.059 -0.042 0.000 0.890 167 L HN 0.385 nan 8.230 nan 0.000 0.431 168 S N -1.038 114.641 115.700 -0.035 0.000 2.374 168 S HA -0.256 4.214 4.470 0.000 0.000 0.227 168 S C 2.059 176.658 174.600 -0.002 0.000 1.037 168 S CA 1.781 59.973 58.200 -0.013 0.000 1.024 168 S CB -0.153 63.035 63.200 -0.021 0.000 0.861 168 S HN 0.515 nan 8.310 nan 0.000 0.456 169 K N 0.122 120.520 120.400 -0.005 0.000 2.062 169 K HA 0.031 4.351 4.320 0.000 0.000 0.205 169 K C 2.090 178.749 176.600 0.098 0.000 1.051 169 K CA 1.241 57.561 56.287 0.055 0.000 0.941 169 K CB -0.346 32.204 32.500 0.084 0.000 0.719 169 K HN 0.234 nan 8.250 nan 0.000 0.440 170 V N 2.201 122.180 119.914 0.108 0.000 2.287 170 V HA -0.247 3.873 4.120 0.000 0.000 0.248 170 V C 2.170 178.285 176.094 0.036 0.000 1.053 170 V CA 1.679 64.038 62.300 0.099 0.000 1.027 170 V CB -0.464 31.413 31.823 0.090 0.000 0.646 170 V HN 0.286 nan 8.190 nan 0.000 0.447 171 L N -0.446 120.790 121.223 0.022 0.000 2.353 171 L HA -0.204 4.136 4.340 0.000 0.000 0.220 171 L C 2.555 179.426 176.870 0.002 0.000 1.133 171 L CA 1.254 56.096 54.840 0.004 0.000 0.798 171 L CB -0.607 41.456 42.059 0.007 0.000 0.922 171 L HN 0.438 nan 8.230 nan 0.000 0.445 172 Q N -0.372 119.435 119.800 0.010 0.000 2.245 172 Q HA -0.006 4.334 4.340 0.000 0.000 0.201 172 Q C 0.446 176.445 176.000 -0.002 0.000 0.955 172 Q CA 0.205 56.011 55.803 0.006 0.000 0.870 172 Q CB 0.144 28.890 28.738 0.013 0.000 0.945 172 Q HN 0.319 nan 8.270 nan 0.000 0.461 173 R N 2.159 122.656 120.500 -0.006 0.000 2.538 173 R HA -0.027 4.313 4.340 0.000 0.000 0.282 173 R C -1.544 174.743 176.300 -0.021 0.000 1.009 173 R CA -0.803 55.284 56.100 -0.022 0.000 1.063 173 R CB -0.238 30.041 30.300 -0.035 0.000 0.945 173 R HN 0.166 nan 8.270 nan 0.000 0.414 174 P HA -0.101 nan 4.420 nan 0.000 0.226 174 P C 0.276 177.565 177.300 -0.019 0.000 1.153 174 P CA 0.993 64.082 63.100 -0.019 0.000 0.777 174 P CB 0.296 31.985 31.700 -0.019 0.000 0.794 175 N N -0.428 118.257 118.700 -0.026 0.000 2.280 175 N HA 0.048 4.788 4.740 0.000 0.000 0.192 175 N C -0.048 175.463 175.510 0.002 0.000 1.109 175 N CA -0.083 52.954 53.050 -0.022 0.000 0.855 175 N CB -0.061 38.399 38.487 -0.045 0.000 0.974 175 N HN -0.022 nan 8.380 nan 0.000 0.482 176 V N 0.975 120.883 119.914 -0.010 0.000 2.483 176 V HA 0.365 4.485 4.120 0.000 0.000 0.295 176 V C -0.272 175.779 176.094 -0.071 0.000 1.035 176 V CA -0.747 61.541 62.300 -0.020 0.000 0.896 176 V CB 1.586 33.393 31.823 -0.026 0.000 0.986 176 V HN 0.145 nan 8.190 nan 0.000 0.447 177 K N 4.502 124.802 120.400 -0.168 0.000 2.507 177 K HA 0.562 4.882 4.320 0.000 0.000 0.252 177 K C -1.534 174.774 176.600 -0.486 0.000 0.943 177 K CA -0.521 55.513 56.287 -0.421 0.000 0.808 177 K CB 1.528 33.523 32.500 -0.843 0.000 1.142 177 K HN 0.473 nan 8.250 nan 0.000 0.426 178 L N 5.671 126.683 121.223 -0.352 0.000 2.259 178 L HA 0.496 4.836 4.340 0.000 0.000 0.288 178 L C -1.379 175.381 176.870 -0.183 0.000 1.051 178 L CA -0.014 54.706 54.840 -0.201 0.000 0.824 178 L CB -0.118 41.907 42.059 -0.056 0.000 1.206 178 L HN 0.610 nan 8.230 nan 0.000 0.429 179 F N 5.197 125.146 119.950 -0.001 0.000 2.606 179 F HA 0.299 4.826 4.527 0.000 0.000 0.347 179 F C 0.796 176.657 175.800 0.101 0.000 1.207 179 F CA -0.951 57.085 58.000 0.061 0.000 1.306 179 F CB -0.770 38.217 39.000 -0.022 0.000 1.657 179 F HN 0.595 nan 8.300 nan 0.000 0.606 180 N N 0.736 119.598 118.700 0.270 0.000 2.354 180 N HA 0.239 4.979 4.740 0.000 0.000 0.246 180 N C 1.000 176.661 175.510 0.251 0.000 1.285 180 N CA 0.592 53.767 53.050 0.208 0.000 0.925 180 N CB 0.789 39.367 38.487 0.153 0.000 1.174 180 N HN 0.447 nan 8.380 nan 0.000 0.478 181 A N -1.806 121.132 122.820 0.197 0.000 3.153 181 A HA -0.178 4.142 4.320 0.000 0.000 0.265 181 A C 0.075 177.832 177.584 0.287 0.000 1.212 181 A CA 1.479 53.644 52.037 0.214 0.000 1.018 181 A CB -2.450 16.672 19.000 0.204 0.000 1.130 181 A HN 0.822 nan 8.150 nan 0.000 0.873 182 T N 1.173 115.860 114.554 0.222 0.000 2.797 182 T HA 0.599 4.949 4.350 0.000 0.000 0.279 182 T C 0.012 174.734 174.700 0.037 0.000 0.991 182 T CA 0.379 62.551 62.100 0.121 0.000 0.979 182 T CB 1.625 70.518 68.868 0.041 0.000 0.943 182 T HN 0.381 nan 8.240 nan 0.000 0.444 183 T N 2.157 116.704 114.554 -0.013 0.000 2.925 183 T HA 0.498 4.848 4.350 0.000 0.000 0.285 183 T C -0.126 174.474 174.700 -0.167 0.000 1.021 183 T CA -0.530 61.526 62.100 -0.073 0.000 1.042 183 T CB 1.411 70.252 68.868 -0.044 0.000 1.037 183 T HN 0.301 nan 8.240 nan 0.000 0.481 184 V N 3.199 122.931 119.914 -0.302 0.000 2.348 184 V HA 0.193 4.313 4.120 0.000 0.000 0.270 184 V C 0.965 176.624 176.094 -0.726 0.000 1.037 184 V CA -0.057 61.974 62.300 -0.450 0.000 0.872 184 V CB 0.854 32.376 31.823 -0.502 0.000 1.002 184 V HN 0.923 nan 8.190 nan 0.000 0.464 185 E N 2.570 122.574 120.200 -0.327 0.000 2.400 185 E HA 0.121 4.471 4.350 0.000 0.000 0.195 185 E C 0.052 176.785 176.600 0.222 0.000 1.012 185 E CA 0.230 56.575 56.400 -0.091 0.000 0.875 185 E CB 0.600 30.319 29.700 0.031 0.000 0.859 185 E HN 0.690 nan 8.360 nan 0.000 0.498 186 D N -0.908 119.630 120.400 0.230 0.000 2.713 186 D HA 0.318 4.958 4.640 0.000 0.000 0.306 186 D C -1.597 174.896 176.300 0.321 0.000 1.299 186 D CA -0.537 53.732 54.000 0.449 0.000 0.823 186 D CB 1.250 42.164 40.800 0.189 0.000 1.353 186 D HN -0.149 nan 8.370 nan 0.000 0.447 187 L N 1.237 122.601 121.223 0.235 0.000 2.334 187 L HA 0.561 4.901 4.340 0.000 0.000 0.276 187 L C -0.002 176.916 176.870 0.080 0.000 1.014 187 L CA -0.960 53.972 54.840 0.154 0.000 0.815 187 L CB 1.877 44.012 42.059 0.128 0.000 1.268 187 L HN 0.322 nan 8.230 nan 0.000 0.428 188 I N 2.068 122.673 120.570 0.057 0.000 2.352 188 I HA 0.199 4.369 4.170 0.000 0.000 0.290 188 I C 0.442 176.576 176.117 0.030 0.000 1.036 188 I CA -0.046 61.274 61.300 0.034 0.000 1.336 188 I CB 1.350 39.364 38.000 0.022 0.000 1.407 188 I HN 0.657 nan 8.210 nan 0.000 0.497 189 T N 4.277 118.845 114.554 0.023 0.000 2.940 189 T HA 0.699 5.049 4.350 0.000 0.000 0.288 189 T C -0.152 174.557 174.700 0.014 0.000 1.033 189 T CA -1.044 61.068 62.100 0.019 0.000 1.033 189 T CB 2.389 71.267 68.868 0.016 0.000 1.079 189 T HN 0.375 nan 8.240 nan 0.000 0.496 190 R N 0.459 120.968 120.500 0.016 0.000 2.836 190 R HA 0.471 4.811 4.340 0.000 0.000 0.269 190 R C -0.833 175.484 176.300 0.028 0.000 1.010 190 R CA -0.948 55.162 56.100 0.017 0.000 0.930 190 R CB 1.958 32.266 30.300 0.013 0.000 1.218 190 R HN 0.711 nan 8.270 nan 0.000 0.473 191 K N 1.060 121.479 120.400 0.033 0.000 2.249 191 K HA 0.234 4.554 4.320 0.000 0.000 0.280 191 K C 0.061 176.735 176.600 0.124 0.000 1.033 191 K CA -0.091 56.227 56.287 0.050 0.000 0.946 191 K CB 0.510 33.024 32.500 0.023 0.000 1.005 191 K HN 0.586 nan 8.250 nan 0.000 0.469 211 V N -0.158 119.792 119.914 0.059 0.000 3.040 211 V HA 0.803 4.923 4.120 0.000 0.000 0.312 211 V C -0.830 175.286 176.094 0.035 0.000 1.115 211 V CA -0.982 61.346 62.300 0.046 0.000 0.998 211 V CB 1.980 33.818 31.823 0.023 0.000 1.042 211 V HN 0.794 nan 8.190 nan 0.000 0.433 212 R N 2.437 122.953 120.500 0.028 0.000 2.589 212 R HA 0.680 5.020 4.340 0.000 0.000 0.293 212 R C -1.216 175.091 176.300 0.013 0.000 0.963 212 R CA -0.893 55.214 56.100 0.011 0.000 0.905 212 R CB 1.672 31.972 30.300 -0.000 0.000 1.144 212 R HN 0.779 nan 8.270 nan 0.000 0.459 213 I N 3.812 124.390 120.570 0.013 0.000 2.325 213 I HA 0.227 4.397 4.170 0.000 0.000 0.291 213 I C 0.576 176.705 176.117 0.020 0.000 1.019 213 I CA -0.029 61.285 61.300 0.023 0.000 1.302 213 I CB 1.061 39.081 38.000 0.034 0.000 1.401 213 I HN 0.841 nan 8.210 nan 0.000 0.485 214 A N 4.662 127.494 122.820 0.020 0.000 2.564 214 A HA 0.714 5.034 4.320 0.000 0.000 0.279 214 A C 0.695 178.293 177.584 0.022 0.000 1.232 214 A CA 0.259 52.305 52.037 0.014 0.000 0.950 214 A CB 0.109 19.112 19.000 0.005 0.000 1.138 214 A HN 0.934 nan 8.150 nan 0.000 0.526 215 G N -1.302 107.519 108.800 0.035 0.000 2.345 215 G HA2 0.501 4.461 3.960 0.000 0.000 0.285 215 G HA3 0.501 4.461 3.960 0.000 0.000 0.285 215 G C -1.178 173.749 174.900 0.045 0.000 1.297 215 G CA 0.189 45.311 45.100 0.036 0.000 0.875 215 G HN 1.419 nan 8.290 nan 0.000 0.506 216 V N -2.663 117.268 119.914 0.029 0.000 2.925 216 V HA 0.870 4.990 4.120 0.000 0.000 0.311 216 V C -0.312 175.775 176.094 -0.012 0.000 1.104 216 V CA -1.114 61.200 62.300 0.024 0.000 0.954 216 V CB 1.540 33.367 31.823 0.008 0.000 1.022 216 V HN 1.060 nan 8.190 nan 0.000 0.427 217 V N 3.800 123.709 119.914 -0.008 0.000 2.407 217 V HA 0.681 4.801 4.120 0.000 0.000 0.278 217 V C 0.764 176.807 176.094 -0.085 0.000 1.037 217 V CA 0.605 62.885 62.300 -0.033 0.000 0.900 217 V CB 1.379 33.206 31.823 0.006 0.000 0.983 217 V HN 1.272 nan 8.190 nan 0.000 0.459 218 T N 1.999 116.480 114.554 -0.122 0.000 2.927 218 T HA 0.727 5.077 4.350 0.000 0.000 0.286 218 T C -0.569 174.023 174.700 -0.180 0.000 1.040 218 T CA -0.809 61.188 62.100 -0.172 0.000 1.010 218 T CB 2.477 71.201 68.868 -0.241 0.000 1.177 218 T HN 0.542 nan 8.240 nan 0.000 0.546 219 N N -1.532 117.038 118.700 -0.216 0.000 3.533 219 N HA 0.153 4.893 4.740 0.000 0.000 0.229 219 N C -2.004 173.396 175.510 -0.182 0.000 1.418 219 N CA -0.740 52.172 53.050 -0.230 0.000 0.880 219 N CB 0.882 39.353 38.487 -0.028 0.000 1.415 219 N HN 0.831 nan 8.380 nan 0.000 0.491 220 W N 1.146 122.449 121.300 0.004 0.000 2.216 220 W HA 0.170 4.830 4.660 0.000 0.000 0.326 220 W C 1.810 178.327 176.519 -0.004 0.000 1.319 220 W CA -0.309 57.038 57.345 0.003 0.000 1.213 220 W CB 0.320 29.780 29.460 0.000 0.000 1.171 220 W HN 0.449 nan 8.180 nan 0.000 0.557 221 T N 2.476 117.180 114.554 0.250 0.000 2.665 221 T HA -0.274 4.076 4.350 0.000 0.000 0.268 221 T C 1.833 176.606 174.700 0.121 0.000 1.035 221 T CA 1.398 63.580 62.100 0.136 0.000 1.151 221 T CB -0.337 68.602 68.868 0.118 0.000 0.862 221 T HN 0.392 nan 8.240 nan 0.000 0.438 222 L N 0.662 121.973 121.223 0.145 0.000 2.187 222 L HA -0.093 4.247 4.340 0.000 0.000 0.213 222 L C 2.564 179.526 176.870 0.154 0.000 1.100 222 L CA 0.745 55.672 54.840 0.145 0.000 0.765 222 L CB -0.579 41.525 42.059 0.075 0.000 0.904 222 L HN 0.190 nan 8.230 nan 0.000 0.437 223 V N -1.312 118.671 119.914 0.115 0.000 2.323 223 V HA -0.209 3.911 4.120 0.000 0.000 0.244 223 V C 2.482 178.403 176.094 -0.288 0.000 1.041 223 V CA 1.771 64.064 62.300 -0.011 0.000 1.025 223 V CB -0.156 31.724 31.823 0.096 0.000 0.656 223 V HN 0.360 nan 8.190 nan 0.000 0.451 224 S N -0.064 115.559 115.700 -0.127 0.000 2.400 224 S HA -0.186 4.284 4.470 0.000 0.000 0.232 224 S C 1.789 176.328 174.600 -0.102 0.000 1.025 224 S CA 1.730 59.880 58.200 -0.083 0.000 0.993 224 S CB -0.346 62.886 63.200 0.053 0.000 0.808 224 S HN 0.514 nan 8.310 nan 0.000 0.478 225 M N 0.220 119.756 119.600 -0.106 0.000 2.595 225 M HA 0.060 4.540 4.480 0.000 0.000 0.248 225 M C 0.121 176.109 176.300 -0.521 0.000 1.119 225 M CA 0.847 56.012 55.300 -0.226 0.000 1.079 225 M CB 0.100 32.581 32.600 -0.199 0.000 1.472 225 M HN 0.233 nan 8.290 nan 0.000 0.501 226 H N -1.305 117.689 119.070 -0.127 0.000 2.674 226 H HA 0.210 4.766 4.556 0.000 0.000 0.235 226 H C 0.192 175.468 175.328 -0.087 0.000 1.330 226 H CA -0.191 55.809 56.048 -0.079 0.000 1.052 226 H CB 0.121 29.846 29.762 -0.061 0.000 1.954 226 H HN 0.234 nan 8.280 nan 0.000 0.566 227 H N 0.691 119.807 119.070 0.076 0.000 2.562 227 H HA -0.014 4.542 4.556 0.000 0.000 0.274 227 H C 0.256 175.619 175.328 0.059 0.000 1.038 227 H CA 0.545 56.633 56.048 0.068 0.000 1.161 227 H CB 0.433 30.223 29.762 0.046 0.000 1.318 227 H HN 0.575 nan 8.280 nan 0.000 0.617 228 D N -0.837 119.652 120.400 0.148 0.000 2.403 228 D HA -0.027 4.613 4.640 0.000 0.000 0.280 228 D C 0.463 176.824 176.300 0.101 0.000 1.091 228 D CA 0.058 54.123 54.000 0.108 0.000 0.884 228 D CB -0.150 40.699 40.800 0.081 0.000 1.427 228 D HN 0.223 nan 8.370 nan 0.000 0.504 229 D N 1.112 121.591 120.400 0.131 0.000 2.400 229 D HA 0.109 4.749 4.640 0.000 0.000 0.243 229 D C 0.440 176.780 176.300 0.068 0.000 1.184 229 D CA 0.653 54.723 54.000 0.117 0.000 0.853 229 D CB 0.299 41.223 40.800 0.207 0.000 0.944 229 D HN -0.013 nan 8.370 nan 0.000 0.501 230 Q N -1.324 118.519 119.800 0.071 0.000 2.919 230 Q HA 0.261 4.601 4.340 0.000 0.000 0.323 230 Q C -0.584 175.456 176.000 0.068 0.000 0.829 230 Q CA -0.550 55.286 55.803 0.055 0.000 0.803 230 Q CB 0.635 29.401 28.738 0.047 0.000 1.423 230 Q HN 0.007 nan 8.270 nan 0.000 0.478 234 D N 4.754 125.206 120.400 0.088 0.000 2.419 234 D HA 0.270 4.910 4.640 0.000 0.000 0.236 234 D C -1.885 174.441 176.300 0.043 0.000 1.165 234 D CA -0.152 53.876 54.000 0.047 0.000 0.882 234 D CB 0.683 41.497 40.800 0.023 0.000 1.201 234 D HN 0.249 nan 8.370 nan 0.000 0.443 235 P HA 0.209 nan 4.420 nan 0.000 0.284 235 P C -0.327 176.935 177.300 -0.062 0.000 1.292 235 P CA -0.555 62.529 63.100 -0.026 0.000 0.800 235 P CB 1.169 32.855 31.700 -0.023 0.000 1.188 236 N N -1.665 116.966 118.700 -0.115 0.000 2.815 236 N HA 0.523 5.263 4.740 0.000 0.000 0.315 236 N C -1.002 174.440 175.510 -0.113 0.000 1.320 236 N CA -0.340 52.636 53.050 -0.123 0.000 0.846 236 N CB 1.270 39.641 38.487 -0.194 0.000 1.344 236 N HN 0.549 nan 8.380 nan 0.000 0.593 237 T N -1.983 112.509 114.554 -0.104 0.000 2.887 237 T HA 0.719 5.069 4.350 0.000 0.000 0.292 237 T C -0.482 174.167 174.700 -0.085 0.000 1.087 237 T CA -0.678 61.375 62.100 -0.079 0.000 1.009 237 T CB 0.918 69.760 68.868 -0.044 0.000 1.203 237 T HN 0.326 nan 8.240 nan 0.000 0.518 238 I N 1.870 122.410 120.570 -0.051 0.000 2.576 238 I HA 0.259 4.429 4.170 0.000 0.000 0.279 238 I C -1.017 175.103 176.117 0.004 0.000 1.114 238 I CA -0.853 60.432 61.300 -0.026 0.000 1.076 238 I CB 1.433 39.420 38.000 -0.021 0.000 1.212 238 I HN 0.628 nan 8.210 nan 0.000 0.472 239 N N 4.623 123.326 118.700 0.006 0.000 2.497 239 N HA 0.618 5.358 4.740 0.000 0.000 0.268 239 N C -0.402 175.125 175.510 0.028 0.000 1.171 239 N CA 0.117 53.174 53.050 0.012 0.000 0.948 239 N CB 1.210 39.699 38.487 0.004 0.000 1.069 239 N HN 0.682 nan 8.380 nan 0.000 0.460 240 A N 2.988 125.829 122.820 0.034 0.000 2.540 240 A HA 0.465 4.785 4.320 0.000 0.000 0.297 240 A C -2.157 175.451 177.584 0.041 0.000 1.056 240 A CA -1.057 51.013 52.037 0.054 0.000 0.700 240 A CB 1.538 20.585 19.000 0.078 0.000 1.280 240 A HN 0.482 nan 8.150 nan 0.000 0.398 241 P HA 0.005 nan 4.420 nan 0.000 0.221 241 P C 0.435 177.745 177.300 0.016 0.000 1.150 241 P CA 1.177 64.263 63.100 -0.023 0.000 0.800 241 P CB 0.362 31.975 31.700 -0.144 0.000 0.787 242 V N 0.161 120.133 119.914 0.096 0.000 2.623 242 V HA 0.465 4.585 4.120 0.000 0.000 0.304 242 V C -1.443 174.713 176.094 0.104 0.000 1.054 242 V CA -1.084 61.281 62.300 0.108 0.000 0.882 242 V CB 1.775 33.705 31.823 0.178 0.000 1.002 242 V HN -0.302 nan 8.190 nan 0.000 0.424 243 I N 7.624 128.242 120.570 0.080 0.000 2.389 243 I HA 0.509 4.679 4.170 0.000 0.000 0.288 243 I C -0.068 176.094 176.117 0.075 0.000 0.999 243 I CA -0.123 61.225 61.300 0.079 0.000 1.129 243 I CB 1.784 39.831 38.000 0.078 0.000 1.288 243 I HN 0.463 nan 8.210 nan 0.000 0.444 244 I N 4.805 125.419 120.570 0.074 0.000 2.307 244 I HA 0.264 4.434 4.170 0.000 0.000 0.289 244 I C 0.189 176.349 176.117 0.071 0.000 1.021 244 I CA -0.246 61.094 61.300 0.067 0.000 1.224 244 I CB 1.175 39.211 38.000 0.061 0.000 1.376 244 I HN 0.486 nan 8.210 nan 0.000 0.470 245 S N 4.402 120.148 115.700 0.076 0.000 2.429 245 S HA 0.470 4.940 4.470 0.000 0.000 0.302 245 S C 0.216 174.861 174.600 0.075 0.000 1.115 245 S CA -0.440 57.814 58.200 0.089 0.000 1.095 245 S CB 0.407 63.678 63.200 0.119 0.000 0.987 245 S HN 0.710 nan 8.310 nan 0.000 0.474 246 T N 0.844 115.440 114.554 0.070 0.000 3.732 246 T HA 0.184 4.534 4.350 0.000 0.000 0.234 246 T C 0.758 175.491 174.700 0.056 0.000 1.146 246 T CA -0.323 61.811 62.100 0.057 0.000 1.454 246 T CB -0.304 68.593 68.868 0.047 0.000 0.910 246 T HN 0.566 nan 8.240 nan 0.000 0.640 247 T N -1.123 113.474 114.554 0.071 0.000 3.169 247 T HA 0.518 4.868 4.350 0.000 0.000 0.250 247 T C 1.378 176.100 174.700 0.037 0.000 1.111 247 T CA 0.253 62.394 62.100 0.068 0.000 1.010 247 T CB -0.622 68.315 68.868 0.116 0.000 0.984 247 T HN 1.515 nan 8.240 nan 0.000 0.537 248 G N 2.191 111.002 108.800 0.018 0.000 2.760 248 G HA2 -0.066 3.894 3.960 0.000 0.000 0.246 248 G HA3 -0.066 3.894 3.960 0.000 0.000 0.246 248 G C -0.402 174.498 174.900 0.001 0.000 1.359 248 G CA -0.361 44.714 45.100 -0.041 0.000 0.861 248 G HN 1.176 nan 8.290 nan 0.000 0.541 249 H N 0.017 119.100 119.070 0.022 0.000 2.544 249 H HA 0.695 5.251 4.556 0.000 0.000 0.365 249 H C 0.621 175.964 175.328 0.026 0.000 1.268 249 H CA -0.212 55.846 56.048 0.017 0.000 1.400 249 H CB 0.322 30.084 29.762 -0.001 0.000 1.538 249 H HN 0.589 nan 8.280 nan 0.000 0.597 250 D N -0.609 119.966 120.400 0.292 0.000 2.515 250 D HA 0.320 4.960 4.640 0.000 0.000 0.230 250 D C 0.613 177.053 176.300 0.234 0.000 1.181 250 D CA 2.400 56.513 54.000 0.188 0.000 0.875 250 D CB 0.253 41.107 40.800 0.090 0.000 1.213 250 D HN 1.016 nan 8.370 nan 0.000 0.478 251 G N 1.800 110.681 108.800 0.134 0.000 2.345 251 G HA2 0.061 4.021 3.960 0.000 0.000 0.310 251 G HA3 0.061 4.021 3.960 0.000 0.000 0.310 251 G C -2.178 172.771 174.900 0.083 0.000 1.476 251 G CA -0.502 44.664 45.100 0.110 0.000 0.978 251 G HN 0.291 nan 8.290 nan 0.000 0.656 252 P HA -0.060 nan 4.420 nan 0.000 0.219 252 P C 1.754 179.095 177.300 0.069 0.000 1.151 252 P CA 3.703 66.838 63.100 0.058 0.000 0.850 252 P CB -0.007 31.719 31.700 0.043 0.000 0.784 253 F N -1.293 118.698 119.950 0.069 0.000 2.514 253 F HA 0.514 5.041 4.527 0.000 0.000 0.281 253 F C 1.660 177.516 175.800 0.094 0.000 1.060 253 F CA 0.096 58.140 58.000 0.072 0.000 1.397 253 F CB -0.837 38.194 39.000 0.051 0.000 1.129 253 F HN -0.028 nan 8.300 nan 0.000 0.620 254 G N -2.172 106.676 108.800 0.079 0.000 2.588 254 G HA2 0.557 4.517 3.960 0.000 0.000 0.281 254 G HA3 0.557 4.517 3.960 0.000 0.000 0.281 254 G C 1.003 175.978 174.900 0.125 0.000 1.236 254 G CA 0.050 45.202 45.100 0.087 0.000 0.969 254 G HN 2.024 nan 8.290 nan 0.000 0.504 255 A N -1.582 121.311 122.820 0.121 0.000 2.869 255 A HA -0.224 4.096 4.320 0.000 0.000 0.280 255 A C 1.028 178.681 177.584 0.114 0.000 1.458 255 A CA 1.372 53.475 52.037 0.109 0.000 0.776 255 A CB -2.134 16.921 19.000 0.092 0.000 1.028 255 A HN 1.515 nan 8.150 nan 0.000 0.547 256 F N 1.117 121.086 119.950 0.031 0.000 2.051 256 F HA -0.144 4.383 4.527 0.000 0.000 0.296 256 F C 2.295 178.109 175.800 0.024 0.000 1.122 256 F CA 2.829 60.846 58.000 0.028 0.000 1.201 256 F CB -0.335 38.682 39.000 0.029 0.000 0.978 256 F HN 0.317 nan 8.300 nan 0.000 0.472 257 S N -0.041 115.669 115.700 0.016 0.000 2.368 257 S HA -0.180 4.290 4.470 0.000 0.000 0.225 257 S C 2.164 176.678 174.600 -0.144 0.000 1.030 257 S CA 1.244 59.387 58.200 -0.095 0.000 0.999 257 S CB -0.738 62.530 63.200 0.114 0.000 0.844 257 S HN 0.291 nan 8.310 nan 0.000 0.459 258 V N 1.881 121.754 119.914 -0.068 0.000 2.295 258 V HA -0.196 3.924 4.120 0.000 0.000 0.246 258 V C 2.236 178.271 176.094 -0.098 0.000 1.049 258 V CA 1.764 64.031 62.300 -0.056 0.000 1.024 258 V CB -0.448 31.368 31.823 -0.011 0.000 0.648 258 V HN 0.423 nan 8.190 nan 0.000 0.447 259 K N -0.640 119.683 120.400 -0.128 0.000 2.211 259 K HA -0.170 4.150 4.320 0.000 0.000 0.203 259 K C 2.288 178.767 176.600 -0.201 0.000 1.050 259 K CA 0.985 57.191 56.287 -0.135 0.000 0.945 259 K CB -0.139 32.295 32.500 -0.109 0.000 0.732 259 K HN 0.128 nan 8.250 nan 0.000 0.451 260 R N 1.296 121.592 120.500 -0.341 0.000 2.119 260 R HA 0.055 4.395 4.340 0.000 0.000 0.222 260 R C 1.717 177.905 176.300 -0.187 0.000 1.088 260 R CA 1.045 56.935 56.100 -0.350 0.000 0.984 260 R CB -0.460 29.465 30.300 -0.625 0.000 0.884 260 R HN 0.139 nan 8.270 nan 0.000 0.447 261 L N -0.415 120.721 121.223 -0.145 0.000 2.131 261 L HA -0.131 4.209 4.340 0.000 0.000 0.210 261 L C 2.055 178.886 176.870 -0.066 0.000 1.092 261 L CA 0.874 55.664 54.840 -0.082 0.000 0.759 261 L CB -0.325 41.700 42.059 -0.057 0.000 0.903 261 L HN 0.027 nan 8.230 nan 0.000 0.435 262 V N -0.469 119.401 119.914 -0.073 0.000 2.379 262 V HA -0.219 3.901 4.120 0.000 0.000 0.245 262 V C 2.578 178.641 176.094 -0.052 0.000 1.044 262 V CA 1.927 64.195 62.300 -0.054 0.000 1.036 262 V CB -0.340 31.452 31.823 -0.051 0.000 0.664 262 V HN 0.610 nan 8.190 nan 0.000 0.453 263 S N -0.735 114.925 115.700 -0.067 0.000 2.481 263 S HA -0.027 4.443 4.470 0.000 0.000 0.231 263 S C 1.661 176.233 174.600 -0.047 0.000 0.996 263 S CA 0.928 59.095 58.200 -0.055 0.000 0.942 263 S CB -0.415 62.747 63.200 -0.064 0.000 0.768 263 S HN 0.529 nan 8.310 nan 0.000 0.520 264 M N 0.882 120.451 119.600 -0.053 0.000 2.563 264 M HA 0.252 4.732 4.480 0.000 0.000 0.231 264 M C -0.244 176.039 176.300 -0.028 0.000 1.136 264 M CA 0.020 55.297 55.300 -0.038 0.000 1.026 264 M CB -0.056 32.520 32.600 -0.041 0.000 1.597 264 M HN 0.008 nan 8.290 nan 0.000 0.495 265 K N 0.842 121.225 120.400 -0.029 0.000 3.077 265 K HA -0.191 4.129 4.320 0.000 0.000 0.264 265 K C 0.369 176.958 176.600 -0.019 0.000 1.008 265 K CA 0.604 56.878 56.287 -0.022 0.000 0.740 265 K CB -1.595 30.894 32.500 -0.018 0.000 1.273 265 K HN 0.488 nan 8.250 nan 0.000 0.477 266 Q N -1.226 118.561 119.800 -0.021 0.000 2.378 266 Q HA 0.254 4.594 4.340 0.000 0.000 0.229 266 Q C 0.735 176.726 176.000 -0.015 0.000 0.882 266 Q CA 0.508 56.303 55.803 -0.015 0.000 0.936 266 Q CB 0.577 29.306 28.738 -0.015 0.000 1.092 266 Q HN 0.274 nan 8.270 nan 0.000 0.535 267 M N 0.530 120.117 119.600 -0.021 0.000 2.528 267 M HA 0.242 4.722 4.480 0.000 0.000 0.321 267 M C 0.798 177.086 176.300 -0.019 0.000 1.153 267 M CA -0.248 55.040 55.300 -0.020 0.000 0.951 267 M CB 1.827 34.412 32.600 -0.026 0.000 1.705 267 M HN -0.130 nan 8.290 nan 0.000 0.451 268 E N 1.753 121.943 120.200 -0.016 0.000 2.112 268 E HA -0.005 4.345 4.350 0.000 0.000 0.190 268 E C 0.529 177.119 176.600 -0.017 0.000 0.979 268 E CA 0.885 57.276 56.400 -0.015 0.000 0.814 268 E CB 0.460 30.153 29.700 -0.012 0.000 0.762 268 E HN 0.715 nan 8.360 nan 0.000 0.460 269 R N -2.046 118.444 120.500 -0.018 0.000 3.135 269 R HA 0.251 4.591 4.340 0.000 0.000 0.276 269 R C -1.687 174.602 176.300 -0.019 0.000 0.925 269 R CA -0.752 55.337 56.100 -0.019 0.000 0.809 269 R CB -0.020 30.271 30.300 -0.016 0.000 1.511 269 R HN -0.078 nan 8.270 nan 0.000 0.486 270 L N 2.317 123.529 121.223 -0.018 0.000 2.298 270 L HA 0.424 4.764 4.340 0.000 0.000 0.284 270 L C 0.756 177.616 176.870 -0.016 0.000 1.013 270 L CA -0.567 54.263 54.840 -0.017 0.000 0.824 270 L CB 1.484 43.533 42.059 -0.017 0.000 1.221 270 L HN 0.632 nan 8.230 nan 0.000 0.418 271 N N 2.701 121.392 118.700 -0.015 0.000 2.272 271 N HA -0.062 4.678 4.740 0.000 0.000 0.185 271 N C 0.734 176.233 175.510 -0.019 0.000 1.014 271 N CA 0.985 54.025 53.050 -0.016 0.000 0.870 271 N CB 0.080 38.559 38.487 -0.014 0.000 0.975 271 N HN 0.821 nan 8.380 nan 0.000 0.433 272 G N 1.129 109.917 108.800 -0.020 0.000 2.767 272 G HA2 -0.270 3.690 3.960 0.000 0.000 0.686 272 G HA3 -0.270 3.690 3.960 0.000 0.000 0.686 272 G C -0.216 174.663 174.900 -0.036 0.000 1.213 272 G CA -0.129 44.955 45.100 -0.027 0.000 0.803 272 G HN 0.302 nan 8.290 nan 0.000 0.603 273 M N 2.509 122.079 119.600 -0.050 0.000 2.284 273 M HA 0.235 4.715 4.480 0.000 0.000 0.351 273 M C 0.950 177.207 176.300 -0.073 0.000 1.443 273 M CA 0.022 55.282 55.300 -0.067 0.000 1.031 273 M CB 0.209 32.737 32.600 -0.120 0.000 1.893 273 M HN 0.660 nan 8.290 nan 0.000 0.456 274 R N 3.518 123.984 120.500 -0.058 0.000 2.527 274 R HA 0.549 4.889 4.340 0.000 0.000 0.243 274 R C 0.551 176.815 176.300 -0.059 0.000 1.206 274 R CA -0.059 56.010 56.100 -0.052 0.000 1.134 274 R CB -0.401 29.876 30.300 -0.038 0.000 1.347 274 R HN 0.936 nan 8.270 nan 0.000 0.580 275 G N 0.065 108.836 108.800 -0.049 0.000 2.785 275 G HA2 0.077 4.037 3.960 0.000 0.000 0.256 275 G HA3 0.077 4.037 3.960 0.000 0.000 0.256 275 G C -0.472 174.399 174.900 -0.049 0.000 1.248 275 G CA -0.483 44.588 45.100 -0.048 0.000 0.914 275 G HN 0.385 nan 8.290 nan 0.000 0.580 276 L N 0.261 121.457 121.223 -0.046 0.000 2.281 276 L HA 0.434 4.774 4.340 0.000 0.000 0.285 276 L C -0.817 176.028 176.870 -0.041 0.000 1.074 276 L CA -0.379 54.433 54.840 -0.047 0.000 0.817 276 L CB 1.068 43.099 42.059 -0.047 0.000 1.168 276 L HN 0.455 nan 8.230 nan 0.000 0.434 277 D N 4.738 125.113 120.400 -0.042 0.000 2.351 277 D HA 0.154 4.794 4.640 0.000 0.000 0.235 277 D C 0.537 176.812 176.300 -0.042 0.000 1.331 277 D CA -0.341 53.636 54.000 -0.038 0.000 0.959 277 D CB 1.049 41.830 40.800 -0.032 0.000 1.432 277 D HN 0.511 nan 8.370 nan 0.000 0.544 278 M N 1.064 120.635 119.600 -0.048 0.000 2.065 278 M HA -0.208 4.272 4.480 0.000 0.000 0.259 278 M C 1.959 178.233 176.300 -0.044 0.000 1.069 278 M CA 1.784 57.052 55.300 -0.054 0.000 1.110 278 M CB -0.043 32.519 32.600 -0.063 0.000 1.328 278 M HN 0.427 nan 8.290 nan 0.000 0.405 279 Q N -0.124 119.654 119.800 -0.036 0.000 2.061 279 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 279 Q C 2.166 178.151 176.000 -0.025 0.000 0.984 279 Q CA 2.177 57.964 55.803 -0.028 0.000 0.846 279 Q CB -0.154 28.571 28.738 -0.022 0.000 0.902 279 Q HN 0.631 nan 8.270 nan 0.000 0.421 280 S N -0.393 115.292 115.700 -0.025 0.000 2.470 280 S HA 0.123 4.593 4.470 0.000 0.000 0.225 280 S C 1.911 176.496 174.600 -0.025 0.000 1.006 280 S CA 0.414 58.601 58.200 -0.022 0.000 0.934 280 S CB 0.106 63.294 63.200 -0.020 0.000 0.778 280 S HN 0.366 nan 8.310 nan 0.000 0.517 281 A N 2.707 125.508 122.820 -0.032 0.000 1.832 281 A HA -0.036 4.284 4.320 0.000 0.000 0.214 281 A C 2.162 179.725 177.584 -0.035 0.000 1.204 281 A CA 1.291 53.307 52.037 -0.035 0.000 0.606 281 A CB -0.803 18.171 19.000 -0.044 0.000 0.849 281 A HN 0.531 nan 8.150 nan 0.000 0.445 282 E N -0.167 120.008 120.200 -0.042 0.000 2.118 282 E HA -0.232 4.118 4.350 0.000 0.000 0.195 282 E C 1.535 178.116 176.600 -0.031 0.000 0.992 282 E CA 1.388 57.763 56.400 -0.042 0.000 0.804 282 E CB -0.294 29.378 29.700 -0.048 0.000 0.741 282 E HN 0.572 nan 8.360 nan 0.000 0.458 283 D N 0.436 120.821 120.400 -0.025 0.000 2.097 283 D HA -0.102 4.538 4.640 0.000 0.000 0.197 283 D C 1.895 178.186 176.300 -0.016 0.000 0.984 283 D CA 1.405 55.394 54.000 -0.018 0.000 0.826 283 D CB -0.218 40.573 40.800 -0.015 0.000 0.973 283 D HN 0.174 nan 8.370 nan 0.000 0.460 284 A N 0.659 123.469 122.820 -0.016 0.000 1.933 284 A HA -0.153 4.167 4.320 0.000 0.000 0.218 284 A C 2.052 179.630 177.584 -0.012 0.000 1.175 284 A CA 0.949 52.978 52.037 -0.013 0.000 0.628 284 A CB -0.509 18.483 19.000 -0.014 0.000 0.814 284 A HN 0.139 nan 8.150 nan 0.000 0.444 285 I N -0.182 120.378 120.570 -0.016 0.000 2.252 285 I HA -0.146 4.024 4.170 0.000 0.000 0.245 285 I C 2.509 178.618 176.117 -0.013 0.000 1.102 285 I CA 1.078 62.370 61.300 -0.014 0.000 1.385 285 I CB -1.415 36.572 38.000 -0.022 0.000 1.064 285 I HN 0.144 nan 8.210 nan 0.000 0.414 286 V N 1.518 121.422 119.914 -0.018 0.000 2.270 286 V HA -0.206 3.914 4.120 0.000 0.000 0.245 286 V C 2.103 178.194 176.094 -0.005 0.000 1.043 286 V CA 1.671 63.961 62.300 -0.017 0.000 1.014 286 V CB -0.817 30.992 31.823 -0.024 0.000 0.645 286 V HN 0.389 nan 8.190 nan 0.000 0.447 287 N N 0.781 119.479 118.700 -0.004 0.000 2.453 287 N HA -0.074 4.666 4.740 0.000 0.000 0.183 287 N C 1.231 176.746 175.510 0.009 0.000 1.041 287 N CA 0.785 53.837 53.050 0.004 0.000 0.900 287 N CB -0.326 38.161 38.487 0.002 0.000 0.961 287 N HN 0.502 nan 8.380 nan 0.000 0.443 288 N N -0.019 118.684 118.700 0.006 0.000 2.230 288 N HA 0.031 4.771 4.740 0.000 0.000 0.202 288 N C -0.384 175.134 175.510 0.012 0.000 1.119 288 N CA 0.147 53.202 53.050 0.008 0.000 0.851 288 N CB 0.526 39.015 38.487 0.004 0.000 0.990 288 N HN -0.007 nan 8.380 nan 0.000 0.497 289 T N 2.706 117.269 114.554 0.014 0.000 2.799 289 T HA 0.291 4.641 4.350 0.000 0.000 0.296 289 T C 0.461 175.178 174.700 0.028 0.000 0.947 289 T CA 0.140 62.252 62.100 0.020 0.000 1.141 289 T CB 0.383 69.261 68.868 0.018 0.000 0.891 289 T HN 0.407 nan 8.240 nan 0.000 0.533 290 R N 1.389 121.905 120.500 0.027 0.000 2.855 290 R HA 0.347 4.687 4.340 0.000 0.000 0.274 290 R C -1.269 175.045 176.300 0.024 0.000 0.997 290 R CA -1.018 55.099 56.100 0.028 0.000 0.856 290 R CB 0.336 30.651 30.300 0.024 0.000 1.378 290 R HN 0.429 nan 8.270 nan 0.000 0.462 291 E N 1.025 121.237 120.200 0.020 0.000 2.238 291 E HA 0.045 4.395 4.350 0.000 0.000 0.264 291 E C 0.377 176.984 176.600 0.012 0.000 1.136 291 E CA -0.255 56.155 56.400 0.017 0.000 0.929 291 E CB 0.328 30.035 29.700 0.010 0.000 1.010 291 E HN 0.469 nan 8.360 nan 0.000 0.440 292 I N 4.221 124.799 120.570 0.014 0.000 2.202 292 I HA -0.084 4.086 4.170 0.000 0.000 0.242 292 I C 0.862 176.983 176.117 0.006 0.000 1.091 292 I CA 0.920 62.226 61.300 0.010 0.000 1.368 292 I CB -0.181 37.826 38.000 0.011 0.000 1.058 292 I HN 0.321 nan 8.210 nan 0.000 0.410 293 V N 0.205 120.124 119.914 0.007 0.000 3.007 293 V HA 0.302 4.422 4.120 0.000 0.000 0.311 293 V C -2.460 173.635 176.094 0.002 0.000 1.120 293 V CA -1.623 60.679 62.300 0.004 0.000 0.980 293 V CB 2.129 33.955 31.823 0.005 0.000 1.033 293 V HN -0.045 nan 8.190 nan 0.000 0.429 294 P HA 0.158 nan 4.420 nan 0.000 0.256 294 P C 0.846 178.143 177.300 -0.006 0.000 1.173 294 P CA 1.878 64.968 63.100 -0.017 0.000 0.768 294 P CB 0.156 31.835 31.700 -0.034 0.000 0.758 295 G N 2.086 110.884 108.800 -0.002 0.000 2.199 295 G HA2 -0.243 3.718 3.960 0.000 0.000 0.254 295 G HA3 -0.243 3.718 3.960 0.000 0.000 0.254 295 G C -0.365 174.554 174.900 0.030 0.000 0.982 295 G CA -0.087 45.019 45.100 0.011 0.000 0.632 295 G HN 0.592 nan 8.290 nan 0.000 0.529 296 L N 1.287 122.527 121.223 0.028 0.000 2.349 296 L HA 0.828 5.168 4.340 0.000 0.000 0.278 296 L C -0.422 176.470 176.870 0.037 0.000 0.996 296 L CA -1.190 53.673 54.840 0.039 0.000 0.825 296 L CB 1.347 43.428 42.059 0.036 0.000 1.243 296 L HN 0.145 nan 8.230 nan 0.000 0.412 297 I N 5.701 126.298 120.570 0.045 0.000 2.406 297 I HA 0.481 4.651 4.170 0.000 0.000 0.290 297 I C -0.738 175.406 176.117 0.045 0.000 0.999 297 I CA -0.848 60.477 61.300 0.042 0.000 1.124 297 I CB 1.992 40.019 38.000 0.046 0.000 1.289 297 I HN 0.271 nan 8.210 nan 0.000 0.441 298 V N 5.098 125.035 119.914 0.038 0.000 2.547 298 V HA 0.876 4.996 4.120 0.000 0.000 0.299 298 V C 0.455 176.569 176.094 0.033 0.000 1.040 298 V CA -0.281 62.042 62.300 0.039 0.000 0.913 298 V CB 1.605 33.448 31.823 0.034 0.000 0.992 298 V HN 0.949 nan 8.190 nan 0.000 0.449 299 G N 1.038 109.858 108.800 0.033 0.000 2.749 299 G HA2 0.745 4.705 3.960 0.000 0.000 0.300 299 G HA3 0.745 4.705 3.960 0.000 0.000 0.300 299 G C -0.028 174.885 174.900 0.021 0.000 1.352 299 G CA 0.185 45.299 45.100 0.023 0.000 0.789 299 G HN 1.478 nan 8.290 nan 0.000 0.509 300 G N -0.878 107.927 108.800 0.009 0.000 2.641 300 G HA2 -0.113 3.847 3.960 0.000 0.000 0.254 300 G HA3 -0.113 3.847 3.960 0.000 0.000 0.254 300 G C 1.071 175.977 174.900 0.010 0.000 1.315 300 G CA 0.497 45.600 45.100 0.005 0.000 0.907 300 G HN 0.827 nan 8.290 nan 0.000 0.572 301 M N 0.465 120.072 119.600 0.012 0.000 2.460 301 M HA 0.012 4.492 4.480 0.000 0.000 0.263 301 M C 2.210 178.552 176.300 0.069 0.000 1.071 301 M CA 1.851 57.176 55.300 0.042 0.000 1.096 301 M CB -1.140 31.498 32.600 0.064 0.000 1.408 301 M HN 0.785 nan 8.290 nan 0.000 0.463 302 E N 0.153 120.386 120.200 0.054 0.000 2.204 302 E HA -0.210 4.140 4.350 0.000 0.000 0.195 302 E C 1.906 178.535 176.600 0.048 0.000 0.990 302 E CA 0.685 57.124 56.400 0.064 0.000 0.821 302 E CB 0.065 29.803 29.700 0.062 0.000 0.750 302 E HN 0.291 nan 8.360 nan 0.000 0.477 303 L N 0.882 122.126 121.223 0.035 0.000 2.083 303 L HA -0.177 4.163 4.340 0.000 0.000 0.209 303 L C 2.427 179.307 176.870 0.017 0.000 1.083 303 L CA 2.139 56.993 54.840 0.022 0.000 0.752 303 L CB -0.650 41.419 42.059 0.015 0.000 0.899 303 L HN 0.199 nan 8.230 nan 0.000 0.433 304 S N -1.471 114.241 115.700 0.020 0.000 2.387 304 S HA -0.216 4.254 4.470 0.000 0.000 0.230 304 S C 1.828 176.431 174.600 0.004 0.000 1.035 304 S CA 1.226 59.431 58.200 0.008 0.000 1.014 304 S CB -0.590 62.615 63.200 0.008 0.000 0.836 304 S HN 0.515 nan 8.310 nan 0.000 0.466 305 E N 1.280 121.491 120.200 0.019 0.000 2.031 305 E HA -0.019 4.331 4.350 0.000 0.000 0.193 305 E C 2.071 178.672 176.600 0.001 0.000 0.994 305 E CA 1.256 57.662 56.400 0.011 0.000 0.800 305 E CB -0.544 29.174 29.700 0.030 0.000 0.752 305 E HN 0.683 nan 8.360 nan 0.000 0.447 306 I N 1.191 121.763 120.570 0.004 0.000 2.233 306 I HA -0.234 3.936 4.170 0.000 0.000 0.243 306 I C 1.309 177.424 176.117 -0.004 0.000 1.093 306 I CA 1.462 62.761 61.300 -0.003 0.000 1.380 306 I CB 0.097 38.096 38.000 -0.001 0.000 1.067 306 I HN -0.111 nan 8.210 nan 0.000 0.413 307 D N 1.175 121.573 120.400 -0.002 0.000 2.312 307 D HA 0.039 4.679 4.640 0.000 0.000 0.211 307 D C 1.386 177.681 176.300 -0.008 0.000 0.964 307 D CA 1.188 55.186 54.000 -0.004 0.000 0.877 307 D CB -0.162 40.636 40.800 -0.002 0.000 0.924 307 D HN 0.573 nan 8.370 nan 0.000 0.515 308 G N 0.373 109.167 108.800 -0.011 0.000 2.256 308 G HA2 -0.113 3.847 3.960 0.000 0.000 0.272 308 G HA3 -0.113 3.847 3.960 0.000 0.000 0.272 308 G C 0.353 175.242 174.900 -0.019 0.000 1.076 308 G CA 0.299 45.389 45.100 -0.016 0.000 0.882 308 G HN 0.579 nan 8.290 nan 0.000 0.497 309 A N -0.286 122.523 122.820 -0.018 0.000 2.252 309 A HA 0.767 5.087 4.320 0.000 0.000 0.305 309 A C 0.706 178.272 177.584 -0.029 0.000 1.097 309 A CA -0.569 51.456 52.037 -0.021 0.000 0.849 309 A CB 0.547 19.537 19.000 -0.017 0.000 1.142 309 A HN 0.408 nan 8.150 nan 0.000 0.499 310 N N 0.322 119.003 118.700 -0.031 0.000 2.354 310 N HA 0.207 4.947 4.740 0.000 0.000 0.246 310 N C 0.007 175.492 175.510 -0.042 0.000 1.285 310 N CA 0.067 53.094 53.050 -0.038 0.000 0.925 310 N CB 0.508 38.974 38.487 -0.036 0.000 1.174 310 N HN 0.724 nan 8.380 nan 0.000 0.478 311 R N -0.141 120.329 120.500 -0.051 0.000 2.643 311 R HA 0.386 4.726 4.340 0.000 0.000 0.272 311 R C 1.004 177.268 176.300 -0.060 0.000 0.995 311 R CA -0.670 55.399 56.100 -0.052 0.000 1.032 311 R CB 0.765 31.028 30.300 -0.061 0.000 1.126 311 R HN 0.490 nan 8.270 nan 0.000 0.505 312 M N -0.431 119.123 119.600 -0.076 0.000 2.461 312 M HA 0.250 4.730 4.480 0.000 0.000 0.255 312 M C 0.671 176.905 176.300 -0.110 0.000 1.137 312 M CA 0.961 56.205 55.300 -0.094 0.000 1.086 312 M CB -0.618 31.913 32.600 -0.115 0.000 1.356 312 M HN 0.972 nan 8.290 nan 0.000 0.487 313 G N 2.571 111.305 108.800 -0.110 0.000 2.509 313 G HA2 -0.231 3.729 3.960 0.000 0.000 0.259 313 G HA3 -0.231 3.729 3.960 0.000 0.000 0.259 313 G C -2.321 172.472 174.900 -0.179 0.000 1.169 313 G CA -0.013 45.022 45.100 -0.108 0.000 0.953 313 G HN 0.447 nan 8.290 nan 0.000 0.563 314 P HA 0.330 nan 4.420 nan 0.000 0.228 314 P C -0.249 176.966 177.300 -0.142 0.000 1.748 314 P CA 1.070 64.091 63.100 -0.132 0.000 0.909 314 P CB 0.044 31.742 31.700 -0.003 0.000 1.882 315 T N -0.241 114.119 114.554 -0.324 0.000 2.971 315 T HA 0.458 4.808 4.350 0.000 0.000 0.304 315 T C -0.253 174.212 174.700 -0.392 0.000 1.038 315 T CA -0.380 61.607 62.100 -0.188 0.000 1.007 315 T CB 0.545 69.347 68.868 -0.111 0.000 1.055 315 T HN -0.193 nan 8.240 nan 0.000 0.451 316 F N 2.438 122.318 119.950 -0.117 0.000 2.695 316 F HA 0.321 4.848 4.527 0.000 0.000 0.303 316 F C 2.243 177.943 175.800 -0.167 0.000 1.091 316 F CA -0.134 57.771 58.000 -0.158 0.000 1.300 316 F CB -0.203 38.645 39.000 -0.253 0.000 1.071 316 F HN 0.725 nan 8.300 nan 0.000 0.578 317 G N 0.959 109.764 108.800 0.008 0.000 2.553 317 G HA2 -0.348 3.612 3.960 0.000 0.000 0.218 317 G HA3 -0.348 3.612 3.960 0.000 0.000 0.218 317 G C 1.988 176.856 174.900 -0.053 0.000 1.195 317 G CA 1.257 46.339 45.100 -0.030 0.000 0.779 317 G HN 0.411 nan 8.290 nan 0.000 0.577 318 A N 0.065 122.850 122.820 -0.058 0.000 1.940 318 A HA -0.052 4.268 4.320 0.000 0.000 0.219 318 A C 2.480 180.025 177.584 -0.065 0.000 1.176 318 A CA 2.344 54.344 52.037 -0.061 0.000 0.631 318 A CB -0.353 18.610 19.000 -0.061 0.000 0.814 318 A HN 0.321 nan 8.150 nan 0.000 0.446 319 M N -0.328 119.237 119.600 -0.058 0.000 2.086 319 M HA -0.122 4.358 4.480 0.000 0.000 0.261 319 M C 2.526 178.784 176.300 -0.071 0.000 1.067 319 M CA 1.640 56.918 55.300 -0.035 0.000 1.116 319 M CB -1.768 30.845 32.600 0.022 0.000 1.348 319 M HN 0.480 nan 8.290 nan 0.000 0.407 320 A N 0.376 123.124 122.820 -0.120 0.000 1.858 320 A HA -0.123 4.197 4.320 0.000 0.000 0.216 320 A C 2.279 179.616 177.584 -0.413 0.000 1.190 320 A CA 1.430 53.279 52.037 -0.312 0.000 0.617 320 A CB -1.017 17.796 19.000 -0.311 0.000 0.827 320 A HN 0.493 nan 8.150 nan 0.000 0.443 321 L N -0.384 120.690 121.223 -0.248 0.000 2.376 321 L HA -0.082 4.258 4.340 0.000 0.000 0.219 321 L C 2.732 179.532 176.870 -0.115 0.000 1.133 321 L CA 1.151 55.886 54.840 -0.176 0.000 0.816 321 L CB -0.340 41.665 42.059 -0.090 0.000 0.933 321 L HN 0.515 nan 8.230 nan 0.000 0.449 322 S N 0.217 115.859 115.700 -0.097 0.000 2.395 322 S HA -0.064 4.406 4.470 0.000 0.000 0.225 322 S C 2.021 176.594 174.600 -0.045 0.000 1.027 322 S CA 1.128 59.297 58.200 -0.051 0.000 0.965 322 S CB -0.145 63.034 63.200 -0.035 0.000 0.812 322 S HN 0.490 nan 8.310 nan 0.000 0.482 323 G N 0.997 109.748 108.800 -0.082 0.000 2.422 323 G HA2 -0.118 3.842 3.960 0.000 0.000 0.218 323 G HA3 -0.118 3.842 3.960 0.000 0.000 0.218 323 G C 1.443 176.318 174.900 -0.041 0.000 1.146 323 G CA 1.116 46.183 45.100 -0.056 0.000 0.769 323 G HN 0.463 nan 8.290 nan 0.000 0.547 324 V N 1.130 120.984 119.914 -0.100 0.000 2.295 324 V HA -0.155 3.965 4.120 0.000 0.000 0.246 324 V C 2.664 178.771 176.094 0.021 0.000 1.049 324 V CA 2.249 64.529 62.300 -0.033 0.000 1.024 324 V CB -0.456 31.328 31.823 -0.065 0.000 0.648 324 V HN 0.357 nan 8.190 nan 0.000 0.447 325 K N 1.378 121.781 120.400 0.006 0.000 2.032 325 K HA -0.130 4.190 4.320 0.000 0.000 0.209 325 K C 2.084 178.740 176.600 0.094 0.000 1.048 325 K CA 1.955 58.273 56.287 0.053 0.000 0.927 325 K CB -0.945 31.571 32.500 0.027 0.000 0.712 325 K HN 0.374 nan 8.250 nan 0.000 0.441 326 A N 0.521 123.374 122.820 0.056 0.000 1.908 326 A HA -0.102 4.218 4.320 0.000 0.000 0.218 326 A C 2.393 180.021 177.584 0.072 0.000 1.181 326 A CA 2.302 54.373 52.037 0.057 0.000 0.627 326 A CB -1.147 17.877 19.000 0.040 0.000 0.818 326 A HN 0.460 nan 8.150 nan 0.000 0.445 327 A N -1.092 121.776 122.820 0.079 0.000 1.877 327 A HA -0.184 4.136 4.320 0.000 0.000 0.216 327 A C 2.042 179.691 177.584 0.108 0.000 1.186 327 A CA 2.166 54.250 52.037 0.080 0.000 0.620 327 A CB -0.948 18.101 19.000 0.082 0.000 0.822 327 A HN 0.704 nan 8.150 nan 0.000 0.443 328 H N 0.002 119.084 119.070 0.020 0.000 2.289 328 H HA -0.131 4.425 4.556 0.000 0.000 0.296 328 H C 2.085 177.430 175.328 0.027 0.000 1.091 328 H CA 2.081 58.142 56.048 0.021 0.000 1.274 328 H CB -0.029 29.746 29.762 0.022 0.000 1.364 328 H HN 0.421 nan 8.280 nan 0.000 0.490 329 E N 0.141 120.369 120.200 0.047 0.000 2.070 329 E HA -0.202 4.148 4.350 0.000 0.000 0.197 329 E C 2.433 179.030 176.600 -0.005 0.000 1.004 329 E CA 1.071 57.464 56.400 -0.011 0.000 0.805 329 E CB -0.694 29.027 29.700 0.035 0.000 0.744 329 E HN 0.589 nan 8.360 nan 0.000 0.451 330 A N 1.192 124.031 122.820 0.032 0.000 1.917 330 A HA -0.203 4.117 4.320 0.000 0.000 0.219 330 A C 2.352 179.977 177.584 0.069 0.000 1.182 330 A CA 1.523 53.597 52.037 0.062 0.000 0.633 330 A CB -0.733 18.299 19.000 0.055 0.000 0.819 330 A HN 0.212 nan 8.150 nan 0.000 0.448 331 I N -1.277 119.294 120.570 0.002 0.000 2.252 331 I HA -0.233 3.937 4.170 0.000 0.000 0.245 331 I C 2.716 178.833 176.117 -0.000 0.000 1.102 331 I CA 1.619 62.912 61.300 -0.012 0.000 1.385 331 I CB -0.346 37.623 38.000 -0.051 0.000 1.064 331 I HN 0.395 nan 8.210 nan 0.000 0.414 332 R N 0.853 121.298 120.500 -0.092 0.000 2.091 332 R HA -0.147 4.194 4.340 0.000 0.000 0.238 332 R C 2.067 178.359 176.300 -0.014 0.000 1.136 332 R CA 1.644 57.688 56.100 -0.093 0.000 0.959 332 R CB -0.052 30.149 30.300 -0.165 0.000 0.856 332 R HN 0.194 nan 8.270 nan 0.000 0.437 333 V N 0.727 120.651 119.914 0.017 0.000 3.052 333 V HA -0.097 4.023 4.120 0.000 0.000 0.254 333 V C 1.733 177.854 176.094 0.046 0.000 1.100 333 V CA 0.680 62.993 62.300 0.022 0.000 1.112 333 V CB -0.613 31.221 31.823 0.017 0.000 0.738 333 V HN 0.241 nan 8.190 nan 0.000 0.469 334 F N 2.340 122.269 119.950 -0.035 0.000 2.021 334 F HA -0.323 4.204 4.527 0.000 0.000 0.297 334 F C 2.336 178.121 175.800 -0.025 0.000 1.152 334 F CA 2.452 60.436 58.000 -0.026 0.000 1.201 334 F CB -0.610 38.375 39.000 -0.025 0.000 0.951 334 F HN 0.249 nan 8.300 nan 0.000 0.504 335 D N 0.285 120.661 120.400 -0.039 0.000 2.170 335 D HA -0.252 4.388 4.640 0.000 0.000 0.193 335 D C 2.194 178.371 176.300 -0.205 0.000 1.004 335 D CA 1.885 55.803 54.000 -0.137 0.000 0.860 335 D CB -0.799 40.010 40.800 0.014 0.000 0.931 335 D HN 0.331 nan 8.370 nan 0.000 0.448 336 L N 1.213 122.350 121.223 -0.144 0.000 1.973 336 L HA -0.122 4.218 4.340 0.000 0.000 0.208 336 L C 2.189 178.958 176.870 -0.169 0.000 1.073 336 L CA 1.670 56.434 54.840 -0.127 0.000 0.746 336 L CB -0.403 41.606 42.059 -0.084 0.000 0.891 336 L HN -0.202 nan 8.230 nan 0.000 0.433 337 R N 0.250 120.639 120.500 -0.184 0.000 2.105 337 R HA -0.199 4.141 4.340 0.000 0.000 0.239 337 R C 2.215 178.363 176.300 -0.252 0.000 1.135 337 R CA 1.480 57.473 56.100 -0.179 0.000 0.967 337 R CB -1.055 29.163 30.300 -0.138 0.000 0.861 337 R HN 0.372 nan 8.270 nan 0.000 0.442 338 K N 1.174 121.303 120.400 -0.452 0.000 2.063 338 K HA -0.040 4.280 4.320 0.000 0.000 0.208 338 K C 1.861 178.304 176.600 -0.262 0.000 1.048 338 K CA 1.812 57.797 56.287 -0.503 0.000 0.928 338 K CB -0.494 31.465 32.500 -0.903 0.000 0.713 338 K HN 0.112 nan 8.250 nan 0.000 0.442 339 A N 0.438 123.129 122.820 -0.215 0.000 1.930 339 A HA -0.164 4.156 4.320 0.000 0.000 0.217 339 A C 2.040 179.564 177.584 -0.100 0.000 1.175 339 A CA 1.643 53.602 52.037 -0.129 0.000 0.627 339 A CB -0.474 18.463 19.000 -0.105 0.000 0.815 339 A HN 0.556 nan 8.150 nan 0.000 0.443 340 Q N -0.873 118.863 119.800 -0.107 0.000 2.245 340 Q HA -0.036 4.304 4.340 0.000 0.000 0.201 340 Q C 1.863 177.823 176.000 -0.066 0.000 0.955 340 Q CA 0.998 56.755 55.803 -0.077 0.000 0.870 340 Q CB -0.143 28.548 28.738 -0.077 0.000 0.945 340 Q HN 0.779 nan 8.270 nan 0.000 0.461 341 N N 0.067 118.717 118.700 -0.083 0.000 2.376 341 N HA -0.068 4.672 4.740 0.000 0.000 0.177 341 N C -0.102 175.379 175.510 -0.048 0.000 1.024 341 N CA 0.220 53.234 53.050 -0.060 0.000 0.893 341 N CB 0.506 38.953 38.487 -0.068 0.000 0.980 341 N HN 0.159 nan 8.380 nan 0.000 0.439 342 D N 0.000 120.366 120.400 -0.057 0.000 6.856 342 D HA 0.000 4.640 4.640 0.000 0.000 0.175 342 D CA 0.000 53.975 54.000 -0.042 0.000 0.868 342 D CB 0.000 40.773 40.800 -0.045 0.000 0.688 342 D HN 0.000 nan 8.370 nan 0.000 0.683