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 2o8s_1_B DATA FIRST_RESID 20 DATA SEQUENCE PPSPQPVSHK XXXXXXXXXX XXXXXXXXXX XXXXVTSTYT SYRLISQDIG DATA SEQUENCE KSLERVSKQP DVARETEYYR EKIGSVKSID DFXADTRLYN YALKAHGLED DATA SEQUENCE XAYAKAFIRK VLTEGASDKN AFANKLSDNR YAELAKSLDF AGLGAAATAT DATA SEQUENCE EAAKSGVIGN YARQTLEQEA GDDNNGVRLA LYFERKAPTI KSGLDFLADD DATA SEQUENCE ALAQVFRTTF NLXXXXXAAD VDKQAALIEK SINIKDLQDP EKVGKLLERF DATA SEQUENCE TIXWEXQNP 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 20 P HA 0.000 nan 4.420 nan 0.000 0.216 20 P C 0.000 177.304 177.300 0.006 0.000 1.155 20 P CA 0.000 63.104 63.100 0.007 0.000 0.800 20 P CB 0.000 31.706 31.700 0.010 0.000 0.726 21 P HA 0.297 nan 4.420 nan 0.000 0.271 21 P C 0.202 177.501 177.300 -0.001 0.000 1.218 21 P CA 0.106 63.203 63.100 -0.006 0.000 0.780 21 P CB 1.135 32.828 31.700 -0.011 0.000 0.901 22 S N 2.569 118.264 115.700 -0.007 0.000 2.584 22 S HA 0.270 4.740 4.470 -0.000 0.000 0.270 22 S C -1.437 173.166 174.600 0.006 0.000 1.346 22 S CA -0.923 57.285 58.200 0.013 0.000 1.018 22 S CB -0.446 62.773 63.200 0.031 0.000 0.899 22 S HN 0.467 nan 8.310 nan 0.000 0.542 23 P HA 0.129 nan 4.420 nan 0.000 0.310 23 P C -0.634 176.668 177.300 0.002 0.000 1.309 23 P CA -0.132 62.979 63.100 0.019 0.000 0.753 23 P CB 0.195 31.910 31.700 0.024 0.000 1.491 24 Q N -1.621 118.122 119.800 -0.095 0.000 2.938 24 Q HA 0.128 4.468 4.340 -0.000 0.000 0.230 24 Q C -2.963 172.808 176.000 -0.381 0.000 1.008 24 Q CA -0.917 54.673 55.803 -0.356 0.000 0.925 24 Q CB 0.512 29.166 28.738 -0.141 0.000 2.116 24 Q HN 0.305 nan 8.270 nan 0.000 0.515 25 P HA 0.167 nan 4.420 nan 0.000 0.268 25 P C -0.456 176.819 177.300 -0.042 0.000 1.208 25 P CA -0.172 62.766 63.100 -0.271 0.000 0.777 25 P CB 0.551 32.031 31.700 -0.368 0.000 0.875 26 V N 0.690 120.648 119.914 0.074 0.000 2.713 26 V HA 0.268 4.388 4.120 -0.000 0.000 0.307 26 V C 1.004 177.218 176.094 0.200 0.000 1.052 26 V CA -0.848 61.512 62.300 0.101 0.000 0.967 26 V CB 1.240 33.099 31.823 0.061 0.000 1.019 26 V HN 0.783 nan 8.190 nan 0.000 0.459 27 S N 0.917 116.716 115.700 0.165 0.000 2.558 27 S HA 0.046 4.516 4.470 -0.000 0.000 0.287 27 S C 0.485 175.260 174.600 0.291 0.000 1.321 27 S CA 0.948 59.279 58.200 0.217 0.000 1.048 27 S CB 0.024 63.301 63.200 0.129 0.000 0.844 27 S HN 1.074 nan 8.310 nan 0.000 0.512 28 H N 2.060 121.262 119.070 0.221 0.000 1.985 28 H HA 0.386 4.942 4.556 -0.000 0.000 0.159 28 H C 0.178 175.550 175.328 0.073 0.000 1.010 28 H CA -0.465 55.641 56.048 0.097 0.000 1.075 28 H CB 0.010 29.729 29.762 -0.072 0.000 0.963 28 H HN 0.487 nan 8.280 nan 0.000 0.330 55 T N 0.202 114.765 114.554 0.015 0.000 7.013 55 T HA -0.293 4.057 4.350 -0.000 0.000 0.288 55 T C 1.324 176.082 174.700 0.096 0.000 2.146 55 T CA 1.733 63.860 62.100 0.045 0.000 3.498 55 T CB -1.371 67.506 68.868 0.016 0.000 1.517 55 T HN 0.570 nan 8.240 nan 0.000 1.113 56 S N 0.111 115.855 115.700 0.074 0.000 2.387 56 S HA -0.156 4.314 4.470 -0.000 0.000 0.230 56 S C 2.000 176.666 174.600 0.108 0.000 1.035 56 S CA 2.213 60.462 58.200 0.081 0.000 1.014 56 S CB -0.433 62.802 63.200 0.058 0.000 0.836 56 S HN 0.795 nan 8.310 nan 0.000 0.466 57 T N 0.764 115.396 114.554 0.131 0.000 2.643 57 T HA -0.124 4.226 4.350 -0.000 0.000 0.264 57 T C 1.543 176.346 174.700 0.172 0.000 1.045 57 T CA 1.451 63.638 62.100 0.145 0.000 1.155 57 T CB -0.598 68.372 68.868 0.170 0.000 0.863 57 T HN 0.502 nan 8.240 nan 0.000 0.420 58 Y N 2.095 122.446 120.300 0.084 0.000 2.228 58 Y HA -0.250 4.300 4.550 -0.000 0.000 0.285 58 Y C 2.428 178.364 175.900 0.061 0.000 1.178 58 Y CA 1.660 59.823 58.100 0.106 0.000 1.202 58 Y CB -0.809 37.682 38.460 0.052 0.000 0.974 58 Y HN 0.173 nan 8.280 nan 0.000 0.527 59 T N -0.565 114.094 114.554 0.176 0.000 2.545 59 T HA -0.241 4.109 4.350 -0.000 0.000 0.261 59 T C 2.037 176.735 174.700 -0.003 0.000 1.097 59 T CA 2.085 64.234 62.100 0.082 0.000 1.189 59 T CB -0.773 68.149 68.868 0.090 0.000 0.863 59 T HN 0.384 nan 8.240 nan 0.000 0.405 60 S N 0.576 116.300 115.700 0.040 0.000 2.378 60 S HA -0.215 4.255 4.470 -0.000 0.000 0.229 60 S C 1.589 176.223 174.600 0.056 0.000 1.052 60 S CA 1.905 60.130 58.200 0.042 0.000 1.084 60 S CB -0.905 62.331 63.200 0.059 0.000 0.950 60 S HN 0.608 nan 8.310 nan 0.000 0.440 61 Y N 2.827 123.068 120.300 -0.099 0.000 1.993 61 Y HA -0.347 4.203 4.550 -0.000 0.000 0.267 61 Y C 2.712 178.510 175.900 -0.171 0.000 1.155 61 Y CA 1.583 59.604 58.100 -0.131 0.000 1.105 61 Y CB -0.230 38.127 38.460 -0.172 0.000 0.960 61 Y HN 0.051 nan 8.280 nan 0.000 0.486 62 R N 0.735 120.887 120.500 -0.580 0.000 2.159 62 R HA -0.265 4.075 4.340 -0.000 0.000 0.252 62 R C 2.255 178.398 176.300 -0.261 0.000 1.144 62 R CA 2.041 57.764 56.100 -0.628 0.000 0.961 62 R CB -1.275 28.681 30.300 -0.573 0.000 0.877 62 R HN 0.558 nan 8.270 nan 0.000 0.444 63 L N 0.062 121.205 121.223 -0.133 0.000 1.971 63 L HA -0.255 4.085 4.340 -0.000 0.000 0.215 63 L C 2.532 179.381 176.870 -0.035 0.000 1.072 63 L CA 1.704 56.508 54.840 -0.059 0.000 0.758 63 L CB -0.631 41.415 42.059 -0.021 0.000 0.889 63 L HN 0.161 nan 8.230 nan 0.000 0.433 64 I N -0.903 119.668 120.570 0.003 0.000 2.110 64 I HA -0.290 3.880 4.170 -0.000 0.000 0.236 64 I C 2.887 179.022 176.117 0.029 0.000 1.068 64 I CA 1.391 62.709 61.300 0.030 0.000 1.333 64 I CB -0.640 37.400 38.000 0.066 0.000 1.054 64 I HN 0.229 nan 8.210 nan 0.000 0.402 65 S N 0.226 115.970 115.700 0.074 0.000 2.399 65 S HA -0.364 4.106 4.470 -0.000 0.000 0.235 65 S C 2.012 176.602 174.600 -0.017 0.000 1.063 65 S CA 2.322 60.563 58.200 0.069 0.000 1.070 65 S CB -0.400 62.816 63.200 0.027 0.000 0.904 65 S HN 0.466 nan 8.310 nan 0.000 0.456 66 Q N 0.461 120.219 119.800 -0.069 0.000 1.856 66 Q HA -0.135 4.205 4.340 -0.000 0.000 0.228 66 Q C 0.593 176.577 176.000 -0.026 0.000 0.987 66 Q CA 1.744 57.512 55.803 -0.057 0.000 0.873 66 Q CB -0.382 28.315 28.738 -0.069 0.000 0.928 66 Q HN 0.438 nan 8.270 nan 0.000 0.425 67 D N 0.674 121.062 120.400 -0.020 0.000 2.885 67 D HA -0.024 4.616 4.640 -0.000 0.000 0.234 67 D C 0.971 177.269 176.300 -0.002 0.000 1.129 67 D CA -0.074 53.920 54.000 -0.009 0.000 0.991 67 D CB -0.113 40.683 40.800 -0.008 0.000 1.137 67 D HN 0.285 nan 8.370 nan 0.000 0.459 68 I N 0.641 121.211 120.570 0.001 0.000 2.264 68 I HA -0.109 4.061 4.170 -0.000 0.000 0.248 68 I C 2.118 178.237 176.117 0.003 0.000 1.111 68 I CA 1.406 62.710 61.300 0.006 0.000 1.382 68 I CB -0.407 37.599 38.000 0.010 0.000 1.060 68 I HN 0.252 nan 8.210 nan 0.000 0.418 69 G N 0.031 108.832 108.800 0.002 0.000 2.459 69 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.217 69 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.217 69 G C 1.810 176.713 174.900 0.005 0.000 1.183 69 G CA 1.012 46.114 45.100 0.003 0.000 0.776 69 G HN 0.447 nan 8.290 nan 0.000 0.552 70 K N 0.250 120.652 120.400 0.004 0.000 2.147 70 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 70 K C 2.687 179.290 176.600 0.006 0.000 1.049 70 K CA 1.371 57.661 56.287 0.005 0.000 0.936 70 K CB -0.123 32.379 32.500 0.003 0.000 0.722 70 K HN 0.322 nan 8.250 nan 0.000 0.446 71 S N 1.370 117.073 115.700 0.004 0.000 2.335 71 S HA -0.091 4.379 4.470 -0.000 0.000 0.216 71 S C 1.852 176.453 174.600 0.002 0.000 1.032 71 S CA 1.151 59.353 58.200 0.003 0.000 1.000 71 S CB -0.330 62.872 63.200 0.004 0.000 0.928 71 S HN 0.251 nan 8.310 nan 0.000 0.434 72 L N 1.518 122.742 121.223 0.002 0.000 2.189 72 L HA -0.142 4.198 4.340 -0.000 0.000 0.214 72 L C 2.781 179.658 176.870 0.013 0.000 1.097 72 L CA 1.184 56.026 54.840 0.003 0.000 0.764 72 L CB -0.387 41.673 42.059 0.002 0.000 0.900 72 L HN 0.349 nan 8.230 nan 0.000 0.436 73 E N 0.335 120.543 120.200 0.013 0.000 2.076 73 E HA -0.204 4.146 4.350 -0.000 0.000 0.190 73 E C 2.269 178.881 176.600 0.020 0.000 0.979 73 E CA 0.729 57.141 56.400 0.019 0.000 0.807 73 E CB 0.127 29.836 29.700 0.015 0.000 0.761 73 E HN 0.385 nan 8.360 nan 0.000 0.454 74 R N 0.402 120.910 120.500 0.015 0.000 2.066 74 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 74 R C 2.363 178.673 176.300 0.016 0.000 1.131 74 R CA 1.386 57.495 56.100 0.014 0.000 0.955 74 R CB -0.177 30.129 30.300 0.009 0.000 0.851 74 R HN 0.014 nan 8.270 nan 0.000 0.432 75 V N 0.805 120.725 119.914 0.011 0.000 2.255 75 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 75 V C 2.195 178.306 176.094 0.028 0.000 1.051 75 V CA 2.240 64.544 62.300 0.007 0.000 1.018 75 V CB -0.578 31.239 31.823 -0.011 0.000 0.641 75 V HN 0.397 nan 8.190 nan 0.000 0.445 76 S N -0.791 114.933 115.700 0.041 0.000 2.462 76 S HA -0.239 4.231 4.470 -0.000 0.000 0.243 76 S C 1.867 176.508 174.600 0.069 0.000 1.003 76 S CA 1.446 59.687 58.200 0.069 0.000 0.970 76 S CB -0.302 62.937 63.200 0.066 0.000 0.762 76 S HN 0.444 nan 8.310 nan 0.000 0.510 77 K N 1.142 121.572 120.400 0.049 0.000 2.379 77 K HA 0.181 4.501 4.320 -0.000 0.000 0.194 77 K C 0.455 177.083 176.600 0.047 0.000 1.031 77 K CA 0.108 56.422 56.287 0.046 0.000 1.037 77 K CB 0.130 32.650 32.500 0.034 0.000 0.824 77 K HN 0.426 nan 8.250 nan 0.000 0.516 78 Q N 1.792 121.619 119.800 0.045 0.000 2.263 78 Q HA -0.016 4.324 4.340 -0.000 0.000 0.289 78 Q C -1.732 174.304 176.000 0.059 0.000 1.061 78 Q CA -1.040 54.788 55.803 0.042 0.000 0.927 78 Q CB 0.432 29.187 28.738 0.029 0.000 1.154 78 Q HN 0.081 nan 8.270 nan 0.000 0.378 79 P HA -0.282 nan 4.420 nan 0.000 0.220 79 P C 0.065 177.411 177.300 0.077 0.000 1.155 79 P CA 1.637 64.772 63.100 0.058 0.000 0.880 79 P CB 0.398 32.125 31.700 0.044 0.000 0.790 80 D N -0.673 119.774 120.400 0.079 0.000 2.103 80 D HA -0.080 4.560 4.640 -0.000 0.000 0.199 80 D C 2.165 178.568 176.300 0.172 0.000 0.978 80 D CA 0.693 54.756 54.000 0.106 0.000 0.829 80 D CB -0.905 39.945 40.800 0.083 0.000 0.981 80 D HN -0.045 nan 8.370 nan 0.000 0.464 81 V N 1.053 121.073 119.914 0.177 0.000 2.407 81 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 81 V C 2.317 178.566 176.094 0.258 0.000 1.055 81 V CA 1.771 64.244 62.300 0.289 0.000 1.049 81 V CB -0.768 31.164 31.823 0.182 0.000 0.662 81 V HN 0.203 nan 8.190 nan 0.000 0.455 82 A N 0.282 123.202 122.820 0.167 0.000 1.841 82 A HA -0.284 4.036 4.320 -0.000 0.000 0.216 82 A C 2.388 180.059 177.584 0.144 0.000 1.199 82 A CA 2.259 54.379 52.037 0.138 0.000 0.621 82 A CB -0.712 18.346 19.000 0.097 0.000 0.835 82 A HN 0.474 nan 8.150 nan 0.000 0.445 83 R N -0.667 119.911 120.500 0.131 0.000 2.113 83 R HA -0.207 4.133 4.340 -0.000 0.000 0.244 83 R C 2.018 178.416 176.300 0.162 0.000 1.142 83 R CA 2.014 58.190 56.100 0.126 0.000 0.953 83 R CB -0.274 30.086 30.300 0.100 0.000 0.860 83 R HN 0.518 nan 8.270 nan 0.000 0.438 84 E N -0.277 120.041 120.200 0.196 0.000 2.047 84 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 84 E C 2.059 178.792 176.600 0.221 0.000 0.987 84 E CA 1.678 58.220 56.400 0.236 0.000 0.799 84 E CB -0.546 29.322 29.700 0.278 0.000 0.752 84 E HN 0.378 nan 8.360 nan 0.000 0.449 85 T N 1.490 116.200 114.554 0.260 0.000 2.803 85 T HA -0.193 4.157 4.350 -0.000 0.000 0.269 85 T C 1.808 176.555 174.700 0.079 0.000 1.052 85 T CA 1.659 63.860 62.100 0.169 0.000 1.136 85 T CB -0.081 68.933 68.868 0.242 0.000 0.864 85 T HN 0.318 nan 8.240 nan 0.000 0.467 86 E N -0.234 120.032 120.200 0.109 0.000 2.028 86 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 86 E C 2.041 178.671 176.600 0.051 0.000 0.988 86 E CA 1.013 57.460 56.400 0.077 0.000 0.799 86 E CB -0.291 29.465 29.700 0.094 0.000 0.755 86 E HN 0.620 nan 8.360 nan 0.000 0.447 87 Y N -0.098 120.199 120.300 -0.004 0.000 2.165 87 Y HA -0.308 4.242 4.550 -0.000 0.000 0.286 87 Y C 2.086 177.948 175.900 -0.063 0.000 1.155 87 Y CA 2.194 60.282 58.100 -0.020 0.000 1.164 87 Y CB -0.475 37.989 38.460 0.007 0.000 0.978 87 Y HN 0.243 nan 8.280 nan 0.000 0.513 88 Y N 0.617 120.781 120.300 -0.226 0.000 2.200 88 Y HA -0.182 4.368 4.550 -0.000 0.000 0.290 88 Y C 2.808 178.518 175.900 -0.316 0.000 1.137 88 Y CA 1.963 59.823 58.100 -0.401 0.000 1.163 88 Y CB -0.395 37.504 38.460 -0.936 0.000 0.988 88 Y HN 0.032 nan 8.280 nan 0.000 0.518 89 R N 0.458 120.878 120.500 -0.133 0.000 2.120 89 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 89 R C 1.690 177.870 176.300 -0.200 0.000 1.123 89 R CA 2.002 58.025 56.100 -0.129 0.000 0.975 89 R CB -0.113 30.170 30.300 -0.029 0.000 0.866 89 R HN 0.512 nan 8.270 nan 0.000 0.446 90 E N -0.860 119.203 120.200 -0.228 0.000 2.385 90 E HA -0.068 4.282 4.350 -0.000 0.000 0.194 90 E C 1.377 177.795 176.600 -0.302 0.000 1.013 90 E CA 0.569 56.832 56.400 -0.228 0.000 0.866 90 E CB 0.388 29.975 29.700 -0.189 0.000 0.832 90 E HN 0.078 nan 8.360 nan 0.000 0.500 91 K N 0.382 120.514 120.400 -0.446 0.000 2.350 91 K HA 0.148 4.468 4.320 -0.000 0.000 0.196 91 K C 1.758 178.160 176.600 -0.331 0.000 1.084 91 K CA -0.134 55.896 56.287 -0.428 0.000 0.967 91 K CB 0.078 32.168 32.500 -0.682 0.000 0.950 91 K HN -0.021 nan 8.250 nan 0.000 0.512 92 I N 1.328 121.622 120.570 -0.460 0.000 2.151 92 I HA -0.203 3.967 4.170 -0.000 0.000 0.243 92 I C 1.639 177.629 176.117 -0.212 0.000 1.080 92 I CA 1.896 62.939 61.300 -0.428 0.000 1.339 92 I CB -0.994 36.484 38.000 -0.871 0.000 1.039 92 I HN 0.287 nan 8.210 nan 0.000 0.409 93 G N -0.683 107.999 108.800 -0.196 0.000 2.527 93 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.219 93 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.219 93 G C 1.582 176.442 174.900 -0.067 0.000 1.117 93 G CA 0.879 45.912 45.100 -0.111 0.000 0.759 93 G HN 0.492 nan 8.290 nan 0.000 0.556 94 S N -0.743 114.911 115.700 -0.076 0.000 2.528 94 S HA 0.153 4.623 4.470 -0.000 0.000 0.219 94 S C 0.809 175.408 174.600 -0.002 0.000 0.985 94 S CA -0.309 57.864 58.200 -0.044 0.000 0.914 94 S CB 0.520 63.682 63.200 -0.064 0.000 0.776 94 S HN 0.085 nan 8.310 nan 0.000 0.526 95 V N 3.573 123.507 119.914 0.032 0.000 2.427 95 V HA 0.186 4.306 4.120 -0.000 0.000 0.268 95 V C 0.758 176.943 176.094 0.151 0.000 1.046 95 V CA 0.132 62.495 62.300 0.105 0.000 0.970 95 V CB 0.940 32.895 31.823 0.219 0.000 1.001 95 V HN 0.192 nan 8.190 nan 0.000 0.476 96 K N 2.579 123.028 120.400 0.083 0.000 2.358 96 K HA 0.241 4.561 4.320 -0.000 0.000 0.200 96 K C 0.525 177.147 176.600 0.037 0.000 1.030 96 K CA 0.205 56.548 56.287 0.092 0.000 1.097 96 K CB 0.850 33.373 32.500 0.039 0.000 0.862 96 K HN 0.758 nan 8.250 nan 0.000 0.534 97 S N -1.289 114.316 115.700 -0.159 0.000 2.607 97 S HA 0.453 4.923 4.470 -0.000 0.000 0.273 97 S C 0.944 175.045 174.600 -0.832 0.000 1.148 97 S CA -0.836 57.133 58.200 -0.384 0.000 0.833 97 S CB 0.856 63.949 63.200 -0.178 0.000 1.130 97 S HN -0.071 nan 8.310 nan 0.000 0.470 98 I N 1.000 121.086 120.570 -0.807 0.000 2.286 98 I HA -0.170 4.000 4.170 -0.000 0.000 0.248 98 I C 1.763 177.760 176.117 -0.200 0.000 1.115 98 I CA 1.399 62.342 61.300 -0.596 0.000 1.392 98 I CB -0.414 37.448 38.000 -0.229 0.000 1.065 98 I HN 0.673 nan 8.210 nan 0.000 0.418 99 D N 1.004 121.304 120.400 -0.168 0.000 2.092 99 D HA -0.199 4.441 4.640 -0.000 0.000 0.193 99 D C 1.770 178.025 176.300 -0.074 0.000 0.994 99 D CA 1.411 55.356 54.000 -0.091 0.000 0.828 99 D CB -0.431 40.321 40.800 -0.079 0.000 0.963 99 D HN 0.271 nan 8.370 nan 0.000 0.450 100 D N -0.127 120.222 120.400 -0.085 0.000 2.133 100 D HA -0.123 4.517 4.640 -0.000 0.000 0.195 100 D C 1.028 177.339 176.300 0.018 0.000 0.997 100 D CA 0.326 54.304 54.000 -0.036 0.000 0.840 100 D CB -0.329 40.452 40.800 -0.031 0.000 0.947 100 D HN 0.130 nan 8.370 nan 0.000 0.452 104 D N 0.493 120.813 120.400 -0.134 0.000 2.461 104 D HA 0.427 5.067 4.640 -0.000 0.000 0.240 104 D C 0.868 177.118 176.300 -0.082 0.000 1.094 104 D CA 0.391 54.356 54.000 -0.059 0.000 0.868 104 D CB 1.442 42.260 40.800 0.029 0.000 1.062 104 D HN 0.031 nan 8.370 nan 0.000 0.530 105 T N 2.944 117.455 114.554 -0.071 0.000 2.708 105 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 105 T C 1.855 176.604 174.700 0.082 0.000 1.037 105 T CA 0.972 63.051 62.100 -0.034 0.000 1.146 105 T CB 0.110 68.951 68.868 -0.046 0.000 0.865 105 T HN 0.397 nan 8.240 nan 0.000 0.435 106 R N 0.012 120.541 120.500 0.047 0.000 2.094 106 R HA -0.109 4.231 4.340 -0.000 0.000 0.239 106 R C 2.220 178.661 176.300 0.235 0.000 1.137 106 R CA 1.390 57.529 56.100 0.065 0.000 0.943 106 R CB -0.425 29.770 30.300 -0.174 0.000 0.850 106 R HN 0.231 nan 8.270 nan 0.000 0.433 107 L N -0.587 120.818 121.223 0.303 0.000 2.093 107 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 107 L C 2.054 179.167 176.870 0.405 0.000 1.085 107 L CA 1.514 56.615 54.840 0.436 0.000 0.755 107 L CB -0.929 41.353 42.059 0.372 0.000 0.904 107 L HN 0.232 nan 8.230 nan 0.000 0.435 108 Y N 0.573 120.842 120.300 -0.051 0.000 2.145 108 Y HA -0.269 4.281 4.550 -0.000 0.000 0.286 108 Y C 2.393 178.366 175.900 0.122 0.000 1.145 108 Y CA 1.836 59.823 58.100 -0.188 0.000 1.148 108 Y CB -0.174 38.043 38.460 -0.405 0.000 0.981 108 Y HN 0.263 nan 8.280 nan 0.000 0.507 109 N N -0.613 118.241 118.700 0.257 0.000 2.223 109 N HA -0.224 4.516 4.740 -0.000 0.000 0.185 109 N C 1.638 177.233 175.510 0.142 0.000 1.016 109 N CA 1.536 54.689 53.050 0.173 0.000 0.863 109 N CB -0.875 37.727 38.487 0.191 0.000 0.983 109 N HN 0.519 nan 8.380 nan 0.000 0.429 110 Y N 1.533 121.861 120.300 0.047 0.000 2.163 110 Y HA -0.075 4.475 4.550 -0.000 0.000 0.288 110 Y C 2.336 178.191 175.900 -0.075 0.000 1.136 110 Y CA 1.590 59.620 58.100 -0.118 0.000 1.147 110 Y CB -0.499 37.809 38.460 -0.254 0.000 0.987 110 Y HN 0.068 nan 8.280 nan 0.000 0.509 111 A N -0.404 122.596 122.820 0.300 0.000 1.940 111 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 111 A C 1.999 179.698 177.584 0.192 0.000 1.176 111 A CA 2.007 54.210 52.037 0.277 0.000 0.631 111 A CB -0.967 18.267 19.000 0.389 0.000 0.814 111 A HN 0.464 nan 8.150 nan 0.000 0.446 112 L N -0.590 120.667 121.223 0.056 0.000 2.095 112 L HA 0.008 4.348 4.340 -0.000 0.000 0.204 112 L C 2.334 179.240 176.870 0.060 0.000 1.080 112 L CA 2.077 56.920 54.840 0.005 0.000 0.759 112 L CB -0.625 41.361 42.059 -0.122 0.000 0.914 112 L HN 0.432 nan 8.230 nan 0.000 0.439 113 K N -0.052 120.382 120.400 0.056 0.000 2.103 113 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 113 K C 2.023 178.636 176.600 0.023 0.000 1.048 113 K CA 1.455 57.767 56.287 0.043 0.000 0.930 113 K CB -0.095 32.467 32.500 0.103 0.000 0.716 113 K HN 0.287 nan 8.250 nan 0.000 0.444 114 A N -0.051 122.818 122.820 0.082 0.000 2.015 114 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 114 A C 1.062 178.591 177.584 -0.091 0.000 1.163 114 A CA 1.344 53.388 52.037 0.010 0.000 0.646 114 A CB -0.499 18.519 19.000 0.031 0.000 0.806 114 A HN 0.427 nan 8.150 nan 0.000 0.448 115 H N -1.558 117.488 119.070 -0.040 0.000 2.517 115 H HA 0.365 4.921 4.556 -0.000 0.000 0.282 115 H C 1.596 176.884 175.328 -0.067 0.000 1.023 115 H CA 0.300 56.314 56.048 -0.057 0.000 1.169 115 H CB 0.157 29.873 29.762 -0.075 0.000 1.454 115 H HN 0.532 nan 8.280 nan 0.000 0.556 116 G N 0.701 109.513 108.800 0.020 0.000 2.220 116 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.269 116 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.269 116 G C 0.786 175.667 174.900 -0.032 0.000 0.977 116 G CA 0.505 45.593 45.100 -0.020 0.000 0.634 116 G HN 0.441 nan 8.290 nan 0.000 0.539 117 L N 0.978 122.184 121.223 -0.028 0.000 2.855 117 L HA 0.252 4.592 4.340 -0.000 0.000 0.245 117 L C 1.935 178.799 176.870 -0.009 0.000 1.276 117 L CA 0.656 55.467 54.840 -0.048 0.000 1.118 117 L CB -0.084 41.914 42.059 -0.101 0.000 1.444 117 L HN 0.507 nan 8.230 nan 0.000 0.440 118 E N 0.277 120.479 120.200 0.003 0.000 2.204 118 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 118 E C 0.283 176.915 176.600 0.054 0.000 0.989 118 E CA 0.677 57.091 56.400 0.023 0.000 0.824 118 E CB 0.430 30.139 29.700 0.014 0.000 0.756 118 E HN 0.478 nan 8.360 nan 0.000 0.477 122 Y N 0.335 120.748 120.300 0.189 0.000 2.483 122 Y HA 0.415 4.965 4.550 -0.000 0.000 0.291 122 Y C 1.314 177.311 175.900 0.160 0.000 1.143 122 Y CA 0.642 58.822 58.100 0.132 0.000 1.289 122 Y CB -0.767 37.728 38.460 0.058 0.000 0.983 122 Y HN 0.398 nan 8.280 nan 0.000 0.556 123 A N 1.430 124.055 122.820 -0.324 0.000 3.117 123 A HA 0.189 4.509 4.320 -0.000 0.000 0.255 123 A C 1.556 179.252 177.584 0.188 0.000 1.583 123 A CA -0.420 51.587 52.037 -0.051 0.000 1.234 123 A CB -0.724 18.150 19.000 -0.209 0.000 1.076 123 A HN 0.515 nan 8.150 nan 0.000 0.653 124 K N 0.382 120.893 120.400 0.186 0.000 2.089 124 K HA -0.245 4.075 4.320 -0.000 0.000 0.210 124 K C 2.181 178.876 176.600 0.158 0.000 1.048 124 K CA 1.655 58.037 56.287 0.158 0.000 0.926 124 K CB -0.167 32.322 32.500 -0.019 0.000 0.714 124 K HN 0.619 nan 8.250 nan 0.000 0.448 125 A N 0.571 123.476 122.820 0.142 0.000 1.972 125 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 125 A C 1.937 179.607 177.584 0.144 0.000 1.169 125 A CA 1.045 53.150 52.037 0.112 0.000 0.635 125 A CB -0.510 18.548 19.000 0.097 0.000 0.810 125 A HN 0.316 nan 8.150 nan 0.000 0.446 126 F N 0.651 120.629 119.950 0.046 0.000 2.128 126 F HA -0.077 4.450 4.527 -0.000 0.000 0.295 126 F C 2.007 177.866 175.800 0.099 0.000 1.100 126 F CA 1.102 59.128 58.000 0.044 0.000 1.260 126 F CB -0.086 38.929 39.000 0.024 0.000 1.009 126 F HN 0.109 nan 8.300 nan 0.000 0.476 127 I N 0.623 121.337 120.570 0.239 0.000 2.264 127 I HA -0.302 3.868 4.170 -0.000 0.000 0.248 127 I C 2.540 178.747 176.117 0.150 0.000 1.111 127 I CA 1.477 62.910 61.300 0.221 0.000 1.382 127 I CB -1.390 36.845 38.000 0.391 0.000 1.060 127 I HN 0.225 nan 8.210 nan 0.000 0.418 128 R N 1.374 121.960 120.500 0.143 0.000 2.081 128 R HA -0.234 4.106 4.340 -0.000 0.000 0.235 128 R C 2.294 178.587 176.300 -0.013 0.000 1.131 128 R CA 1.874 58.031 56.100 0.095 0.000 0.960 128 R CB -0.093 30.246 30.300 0.065 0.000 0.856 128 R HN 0.129 nan 8.270 nan 0.000 0.436 129 K N 0.037 120.357 120.400 -0.133 0.000 2.057 129 K HA -0.066 4.254 4.320 -0.000 0.000 0.207 129 K C 1.835 178.331 176.600 -0.174 0.000 1.049 129 K CA 1.355 57.473 56.287 -0.281 0.000 0.931 129 K CB -0.240 31.889 32.500 -0.620 0.000 0.714 129 K HN 0.051 nan 8.250 nan 0.000 0.440 130 V N 1.028 120.883 119.914 -0.098 0.000 2.332 130 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 130 V C 2.180 178.310 176.094 0.059 0.000 1.055 130 V CA 1.796 64.133 62.300 0.062 0.000 1.038 130 V CB -0.322 31.485 31.823 -0.027 0.000 0.651 130 V HN 0.330 nan 8.190 nan 0.000 0.450 131 L N -1.037 120.219 121.223 0.054 0.000 2.095 131 L HA -0.105 4.235 4.340 -0.000 0.000 0.204 131 L C 2.578 179.497 176.870 0.082 0.000 1.080 131 L CA 1.664 56.556 54.840 0.088 0.000 0.759 131 L CB -0.933 41.220 42.059 0.156 0.000 0.914 131 L HN 0.303 nan 8.230 nan 0.000 0.439 132 T N -0.487 114.093 114.554 0.042 0.000 2.759 132 T HA -0.191 4.159 4.350 -0.000 0.000 0.269 132 T C 1.580 176.292 174.700 0.021 0.000 1.042 132 T CA 1.352 63.464 62.100 0.021 0.000 1.140 132 T CB -0.119 68.733 68.868 -0.027 0.000 0.864 132 T HN 0.388 nan 8.240 nan 0.000 0.455 133 E N 0.062 120.277 120.200 0.024 0.000 2.474 133 E HA 0.334 4.684 4.350 -0.000 0.000 0.194 133 E C 1.236 177.863 176.600 0.044 0.000 1.041 133 E CA -0.003 56.420 56.400 0.039 0.000 0.874 133 E CB 0.219 29.961 29.700 0.069 0.000 0.914 133 E HN 0.492 nan 8.360 nan 0.000 0.498 134 G N 1.216 110.042 108.800 0.043 0.000 2.752 134 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.234 134 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.234 134 G C 0.245 175.158 174.900 0.022 0.000 1.367 134 G CA -0.249 44.867 45.100 0.025 0.000 0.879 134 G HN 0.377 nan 8.290 nan 0.000 0.563 135 A N -1.460 121.363 122.820 0.004 0.000 2.630 135 A HA 0.701 5.021 4.320 -0.000 0.000 0.287 135 A C 1.707 179.288 177.584 -0.005 0.000 1.040 135 A CA 1.350 53.388 52.037 0.002 0.000 0.971 135 A CB 0.179 19.178 19.000 -0.002 0.000 1.241 135 A HN 1.271 nan 8.150 nan 0.000 0.558 136 S N 0.133 115.830 115.700 -0.005 0.000 2.356 136 S HA -0.014 4.456 4.470 -0.000 0.000 0.219 136 S C 0.792 175.390 174.600 -0.004 0.000 1.036 136 S CA 0.233 58.428 58.200 -0.008 0.000 0.965 136 S CB -0.146 63.048 63.200 -0.010 0.000 0.864 136 S HN 0.687 nan 8.310 nan 0.000 0.471 137 D N 1.245 121.646 120.400 0.002 0.000 2.425 137 D HA 0.081 4.721 4.640 -0.000 0.000 0.247 137 D C 0.541 176.843 176.300 0.005 0.000 1.147 137 D CA 0.133 54.136 54.000 0.005 0.000 0.879 137 D CB 0.936 41.742 40.800 0.011 0.000 1.179 137 D HN -0.146 nan 8.370 nan 0.000 0.456 138 K N 2.324 122.725 120.400 0.002 0.000 2.211 138 K HA -0.147 4.173 4.320 -0.000 0.000 0.204 138 K C 1.061 177.663 176.600 0.003 0.000 1.047 138 K CA 1.218 57.504 56.287 -0.000 0.000 0.935 138 K CB -0.040 32.459 32.500 -0.001 0.000 0.728 138 K HN 0.447 nan 8.250 nan 0.000 0.452 139 N N -0.211 118.495 118.700 0.011 0.000 2.336 139 N HA 0.121 4.861 4.740 -0.000 0.000 0.189 139 N C -0.409 175.122 175.510 0.035 0.000 1.113 139 N CA 0.205 53.266 53.050 0.019 0.000 0.858 139 N CB 0.470 38.970 38.487 0.021 0.000 0.970 139 N HN 0.065 nan 8.380 nan 0.000 0.471 140 A N 0.353 123.192 122.820 0.033 0.000 2.540 140 A HA 0.012 4.332 4.320 -0.000 0.000 0.239 140 A C 1.013 178.645 177.584 0.080 0.000 1.061 140 A CA -0.351 51.722 52.037 0.060 0.000 0.758 140 A CB -0.248 18.778 19.000 0.043 0.000 0.991 140 A HN 0.351 nan 8.150 nan 0.000 0.502 141 F N 3.019 122.945 119.950 -0.040 0.000 2.063 141 F HA -0.307 4.220 4.527 -0.000 0.000 0.298 141 F C 2.243 178.004 175.800 -0.066 0.000 1.105 141 F CA 2.756 60.721 58.000 -0.059 0.000 1.215 141 F CB -0.495 38.447 39.000 -0.097 0.000 0.972 141 F HN 0.575 nan 8.300 nan 0.000 0.483 142 A N -0.230 122.520 122.820 -0.118 0.000 2.019 142 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 142 A C 1.890 179.389 177.584 -0.141 0.000 1.164 142 A CA 1.865 53.781 52.037 -0.201 0.000 0.644 142 A CB -1.139 17.855 19.000 -0.010 0.000 0.805 142 A HN 0.683 nan 8.150 nan 0.000 0.449 143 N N -0.520 118.127 118.700 -0.088 0.000 2.467 143 N HA -0.043 4.697 4.740 -0.000 0.000 0.184 143 N C 1.105 176.570 175.510 -0.074 0.000 1.106 143 N CA 0.846 53.862 53.050 -0.056 0.000 0.892 143 N CB 0.042 38.514 38.487 -0.026 0.000 0.969 143 N HN 0.697 nan 8.380 nan 0.000 0.454 144 K N 0.046 120.366 120.400 -0.133 0.000 2.358 144 K HA 0.192 4.512 4.320 -0.000 0.000 0.200 144 K C 0.234 176.745 176.600 -0.149 0.000 1.030 144 K CA -0.055 56.163 56.287 -0.115 0.000 1.097 144 K CB 0.513 32.959 32.500 -0.091 0.000 0.862 144 K HN 0.023 nan 8.250 nan 0.000 0.534 145 L N 0.701 121.810 121.223 -0.189 0.000 2.490 145 L HA 0.149 4.489 4.340 -0.000 0.000 0.245 145 L C 1.029 177.878 176.870 -0.034 0.000 1.185 145 L CA -0.361 54.395 54.840 -0.140 0.000 0.813 145 L CB 1.267 43.243 42.059 -0.137 0.000 1.233 145 L HN 0.093 nan 8.230 nan 0.000 0.489 146 S N -1.840 113.870 115.700 0.016 0.000 2.545 146 S HA -0.020 4.450 4.470 -0.000 0.000 0.232 146 S C 0.219 174.855 174.600 0.060 0.000 1.070 146 S CA -0.080 58.137 58.200 0.028 0.000 0.923 146 S CB 0.148 63.363 63.200 0.025 0.000 0.806 146 S HN 0.645 nan 8.310 nan 0.000 0.506 147 D N 2.791 123.267 120.400 0.127 0.000 2.383 147 D HA 0.057 4.697 4.640 -0.000 0.000 0.245 147 D C 0.685 177.066 176.300 0.136 0.000 1.263 147 D CA -0.111 53.972 54.000 0.137 0.000 0.936 147 D CB 0.183 41.117 40.800 0.224 0.000 1.053 147 D HN 0.246 nan 8.370 nan 0.000 0.507 148 N N 3.502 122.230 118.700 0.046 0.000 2.635 148 N HA -0.154 4.586 4.740 -0.000 0.000 0.191 148 N C 1.096 176.600 175.510 -0.010 0.000 1.155 148 N CA 0.728 53.791 53.050 0.022 0.000 0.927 148 N CB 0.060 38.538 38.487 -0.014 0.000 0.976 148 N HN 0.268 nan 8.380 nan 0.000 0.448 149 R N -1.243 119.208 120.500 -0.082 0.000 2.316 149 R HA -0.044 4.296 4.340 -0.000 0.000 0.202 149 R C 0.718 176.866 176.300 -0.253 0.000 1.029 149 R CA 0.687 56.691 56.100 -0.160 0.000 1.018 149 R CB -0.137 30.029 30.300 -0.223 0.000 0.888 149 R HN 0.425 nan 8.270 nan 0.000 0.471 150 Y N -0.267 120.051 120.300 0.031 0.000 2.269 150 Y HA 0.039 4.589 4.550 -0.000 0.000 0.294 150 Y C 2.457 178.342 175.900 -0.025 0.000 1.120 150 Y CA 0.811 58.915 58.100 0.006 0.000 1.159 150 Y CB -0.399 38.061 38.460 0.000 0.000 1.024 150 Y HN 0.024 nan 8.280 nan 0.000 0.532 151 A N 0.156 123.039 122.820 0.107 0.000 1.940 151 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 151 A C 2.006 179.602 177.584 0.020 0.000 1.176 151 A CA 2.034 54.097 52.037 0.043 0.000 0.631 151 A CB -0.689 18.323 19.000 0.020 0.000 0.814 151 A HN 0.415 nan 8.150 nan 0.000 0.446 152 E N -0.580 119.637 120.200 0.030 0.000 2.021 152 E HA -0.220 4.130 4.350 -0.000 0.000 0.200 152 E C 1.872 178.532 176.600 0.100 0.000 1.015 152 E CA 1.536 57.986 56.400 0.083 0.000 0.824 152 E CB -0.399 29.387 29.700 0.144 0.000 0.762 152 E HN 0.474 nan 8.360 nan 0.000 0.454 153 L N 0.237 121.435 121.223 -0.042 0.000 2.013 153 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 153 L C 2.119 178.856 176.870 -0.221 0.000 1.073 153 L CA 2.374 56.940 54.840 -0.458 0.000 0.753 153 L CB -0.772 41.014 42.059 -0.455 0.000 0.890 153 L HN 0.207 nan 8.230 nan 0.000 0.432 154 A N -1.382 121.380 122.820 -0.098 0.000 2.019 154 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 154 A C 2.287 179.821 177.584 -0.083 0.000 1.164 154 A CA 1.923 53.916 52.037 -0.072 0.000 0.644 154 A CB -0.457 18.536 19.000 -0.012 0.000 0.805 154 A HN 0.455 nan 8.150 nan 0.000 0.449 155 K N -0.209 120.159 120.400 -0.054 0.000 2.116 155 K HA 0.033 4.353 4.320 -0.000 0.000 0.203 155 K C 2.216 178.778 176.600 -0.064 0.000 1.052 155 K CA 1.314 57.572 56.287 -0.048 0.000 0.952 155 K CB -0.020 32.468 32.500 -0.021 0.000 0.729 155 K HN 0.425 nan 8.250 nan 0.000 0.446 156 S N 0.392 116.071 115.700 -0.035 0.000 2.406 156 S HA 0.041 4.511 4.470 -0.000 0.000 0.228 156 S C 0.561 175.062 174.600 -0.165 0.000 1.020 156 S CA 0.710 58.894 58.200 -0.027 0.000 0.965 156 S CB 0.087 63.375 63.200 0.147 0.000 0.798 156 S HN 0.132 nan 8.310 nan 0.000 0.488 157 L N 2.133 123.188 121.223 -0.280 0.000 2.581 157 L HA 0.374 4.714 4.340 -0.000 0.000 0.241 157 L C -0.661 175.861 176.870 -0.579 0.000 1.265 157 L CA -0.323 54.182 54.840 -0.559 0.000 0.954 157 L CB 0.656 42.342 42.059 -0.622 0.000 1.269 157 L HN -0.084 nan 8.230 nan 0.000 0.475 158 D N 0.484 120.622 120.400 -0.436 0.000 2.801 158 D HA 0.083 4.723 4.640 -0.000 0.000 0.232 158 D C 1.083 177.242 176.300 -0.235 0.000 1.128 158 D CA 0.012 53.855 54.000 -0.261 0.000 1.003 158 D CB 0.153 40.860 40.800 -0.154 0.000 1.110 158 D HN 0.199 nan 8.370 nan 0.000 0.477 159 F N 0.733 120.640 119.950 -0.072 0.000 2.293 159 F HA -0.036 4.491 4.527 -0.000 0.000 0.300 159 F C 2.456 178.236 175.800 -0.033 0.000 1.086 159 F CA 0.733 58.703 58.000 -0.050 0.000 1.375 159 F CB -0.518 38.453 39.000 -0.047 0.000 1.045 159 F HN 0.313 nan 8.300 nan 0.000 0.516 160 A N 0.093 122.994 122.820 0.136 0.000 1.898 160 A HA 0.008 4.327 4.320 -0.000 0.000 0.216 160 A C 2.528 180.134 177.584 0.037 0.000 1.181 160 A CA 1.843 53.925 52.037 0.075 0.000 0.620 160 A CB -1.368 17.664 19.000 0.053 0.000 0.819 160 A HN 0.390 nan 8.150 nan 0.000 0.442 161 G N -1.329 107.476 108.800 0.008 0.000 2.656 161 G HA2 0.248 4.208 3.960 -0.000 0.000 0.211 161 G HA3 0.248 4.208 3.960 -0.000 0.000 0.211 161 G C 1.319 176.213 174.900 -0.010 0.000 1.137 161 G CA 0.540 45.637 45.100 -0.006 0.000 0.802 161 G HN 0.377 nan 8.290 nan 0.000 0.527 162 L N -0.260 120.951 121.223 -0.020 0.000 2.609 162 L HA 0.343 4.683 4.340 -0.000 0.000 0.230 162 L C 1.793 178.673 176.870 0.017 0.000 1.087 162 L CA 0.303 55.131 54.840 -0.020 0.000 0.874 162 L CB -0.140 41.882 42.059 -0.063 0.000 1.114 162 L HN 0.361 nan 8.230 nan 0.000 0.488 163 G N 1.222 110.061 108.800 0.065 0.000 2.527 163 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.268 163 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.268 163 G C 0.773 175.763 174.900 0.150 0.000 1.175 163 G CA 0.262 45.425 45.100 0.106 0.000 0.962 163 G HN 0.303 nan 8.290 nan 0.000 0.560 164 A N 0.047 122.928 122.820 0.102 0.000 2.239 164 A HA 0.526 4.846 4.320 -0.000 0.000 0.209 164 A C 2.526 180.149 177.584 0.065 0.000 1.171 164 A CA 2.239 54.337 52.037 0.102 0.000 0.768 164 A CB -0.636 18.398 19.000 0.057 0.000 0.790 164 A HN 2.185 nan 8.150 nan 0.000 0.478 165 A N -0.716 122.125 122.820 0.035 0.000 2.147 165 A HA 0.462 4.782 4.320 -0.000 0.000 0.211 165 A C 2.242 179.800 177.584 -0.042 0.000 1.160 165 A CA 1.060 53.094 52.037 -0.004 0.000 0.781 165 A CB -0.554 18.439 19.000 -0.011 0.000 0.842 165 A HN 0.879 nan 8.150 nan 0.000 0.475 166 A N -0.721 122.057 122.820 -0.069 0.000 1.986 166 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 166 A C 2.238 179.676 177.584 -0.242 0.000 1.171 166 A CA 2.329 54.234 52.037 -0.221 0.000 0.640 166 A CB -1.101 17.621 19.000 -0.463 0.000 0.811 166 A HN 0.416 nan 8.150 nan 0.000 0.451 167 T N -1.234 113.239 114.554 -0.135 0.000 3.118 167 T HA 0.300 4.650 4.350 -0.000 0.000 0.260 167 T C 0.975 175.627 174.700 -0.081 0.000 1.139 167 T CA 0.987 63.029 62.100 -0.097 0.000 1.085 167 T CB -0.442 68.434 68.868 0.013 0.000 0.934 167 T HN 0.488 nan 8.240 nan 0.000 0.518 168 A N 1.551 124.330 122.820 -0.068 0.000 3.003 168 A HA 0.516 4.836 4.320 -0.000 0.000 0.301 168 A C 0.796 178.348 177.584 -0.053 0.000 1.280 168 A CA -0.359 51.645 52.037 -0.054 0.000 0.973 168 A CB -0.436 18.541 19.000 -0.038 0.000 1.110 168 A HN 0.550 nan 8.150 nan 0.000 0.590 169 T N -4.809 109.709 114.554 -0.061 0.000 2.888 169 T HA 0.489 4.839 4.350 -0.000 0.000 0.288 169 T C 0.431 175.110 174.700 -0.035 0.000 1.063 169 T CA -0.492 61.577 62.100 -0.050 0.000 1.010 169 T CB 1.217 70.046 68.868 -0.064 0.000 1.214 169 T HN -0.032 nan 8.240 nan 0.000 0.533 170 E N 0.419 120.604 120.200 -0.025 0.000 2.072 170 E HA 0.039 4.389 4.350 -0.000 0.000 0.190 170 E C 2.430 179.030 176.600 0.001 0.000 0.982 170 E CA 1.520 57.914 56.400 -0.010 0.000 0.803 170 E CB -0.972 28.721 29.700 -0.011 0.000 0.755 170 E HN 0.793 nan 8.360 nan 0.000 0.453 171 A N 1.322 124.135 122.820 -0.012 0.000 1.978 171 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 171 A C 2.337 179.934 177.584 0.022 0.000 1.170 171 A CA 2.184 54.218 52.037 -0.004 0.000 0.636 171 A CB -0.452 18.532 19.000 -0.026 0.000 0.810 171 A HN 0.261 nan 8.150 nan 0.000 0.448 172 A N -1.027 121.790 122.820 -0.005 0.000 1.898 172 A HA 0.028 4.348 4.320 -0.000 0.000 0.214 172 A C 2.081 179.736 177.584 0.118 0.000 1.183 172 A CA 1.726 53.768 52.037 0.008 0.000 0.622 172 A CB -0.204 18.738 19.000 -0.095 0.000 0.824 172 A HN 0.521 nan 8.150 nan 0.000 0.444 173 K N -1.086 119.360 120.400 0.076 0.000 2.253 173 K HA 0.024 4.344 4.320 -0.000 0.000 0.225 173 K C 2.385 179.084 176.600 0.166 0.000 1.037 173 K CA 0.898 57.263 56.287 0.130 0.000 0.928 173 K CB -0.270 32.233 32.500 0.005 0.000 1.057 173 K HN 0.313 nan 8.250 nan 0.000 0.462 174 S N 0.211 115.961 115.700 0.083 0.000 2.374 174 S HA -0.146 4.324 4.470 -0.000 0.000 0.227 174 S C 1.970 176.613 174.600 0.071 0.000 1.037 174 S CA 2.025 60.267 58.200 0.070 0.000 1.024 174 S CB -0.930 62.290 63.200 0.034 0.000 0.861 174 S HN 0.558 nan 8.310 nan 0.000 0.456 175 G N 0.974 109.809 108.800 0.059 0.000 2.511 175 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.216 175 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.216 175 G C 1.534 176.464 174.900 0.050 0.000 1.218 175 G CA 1.249 46.371 45.100 0.035 0.000 0.788 175 G HN 0.495 nan 8.290 nan 0.000 0.560 176 V N 1.552 121.533 119.914 0.112 0.000 2.287 176 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 176 V C 2.843 179.013 176.094 0.127 0.000 1.053 176 V CA 1.750 64.123 62.300 0.122 0.000 1.027 176 V CB -0.538 31.411 31.823 0.211 0.000 0.646 176 V HN 0.411 nan 8.190 nan 0.000 0.447 177 I N 0.815 121.489 120.570 0.173 0.000 2.248 177 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 177 I C 2.529 178.751 176.117 0.174 0.000 1.107 177 I CA 1.875 63.304 61.300 0.216 0.000 1.373 177 I CB -0.975 37.139 38.000 0.191 0.000 1.055 177 I HN 0.457 nan 8.210 nan 0.000 0.418 178 G N 0.388 109.246 108.800 0.097 0.000 2.403 178 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 178 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 178 G C 1.391 176.298 174.900 0.012 0.000 1.154 178 G CA 0.730 45.860 45.100 0.050 0.000 0.784 178 G HN 0.441 nan 8.290 nan 0.000 0.538 179 N N -0.933 117.755 118.700 -0.020 0.000 2.216 179 N HA -0.109 4.631 4.740 -0.000 0.000 0.183 179 N C 1.906 177.381 175.510 -0.058 0.000 1.017 179 N CA 0.672 53.670 53.050 -0.086 0.000 0.861 179 N CB -0.220 38.152 38.487 -0.193 0.000 0.986 179 N HN 0.370 nan 8.380 nan 0.000 0.428 180 Y N 1.770 121.965 120.300 -0.176 0.000 2.256 180 Y HA -0.188 4.362 4.550 -0.000 0.000 0.288 180 Y C 2.211 178.011 175.900 -0.167 0.000 1.155 180 Y CA 1.309 59.248 58.100 -0.269 0.000 1.203 180 Y CB -0.237 37.905 38.460 -0.530 0.000 0.980 180 Y HN 0.038 nan 8.280 nan 0.000 0.530 181 A N 0.412 123.239 122.820 0.012 0.000 1.872 181 A HA -0.114 4.206 4.320 -0.000 0.000 0.214 181 A C 2.292 179.820 177.584 -0.092 0.000 1.187 181 A CA 1.317 53.334 52.037 -0.033 0.000 0.614 181 A CB -0.443 18.580 19.000 0.039 0.000 0.826 181 A HN 0.315 nan 8.150 nan 0.000 0.442 182 R N -0.432 120.022 120.500 -0.078 0.000 2.073 182 R HA -0.161 4.179 4.340 -0.000 0.000 0.234 182 R C 2.354 178.592 176.300 -0.103 0.000 1.134 182 R CA 1.819 57.870 56.100 -0.082 0.000 0.952 182 R CB -0.934 29.313 30.300 -0.089 0.000 0.850 182 R HN 0.729 nan 8.270 nan 0.000 0.433 183 Q N 0.495 120.213 119.800 -0.137 0.000 2.045 183 Q HA -0.142 4.198 4.340 -0.000 0.000 0.206 183 Q C 1.809 177.693 176.000 -0.192 0.000 0.991 183 Q CA 2.755 58.466 55.803 -0.153 0.000 0.851 183 Q CB -0.714 27.899 28.738 -0.208 0.000 0.911 183 Q HN 0.271 nan 8.270 nan 0.000 0.418 184 T N 1.791 116.168 114.554 -0.295 0.000 2.684 184 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 184 T C 1.590 176.198 174.700 -0.153 0.000 1.036 184 T CA 1.255 63.189 62.100 -0.276 0.000 1.148 184 T CB -0.478 68.178 68.868 -0.353 0.000 0.863 184 T HN 0.332 nan 8.240 nan 0.000 0.436 185 L N 1.258 122.409 121.223 -0.119 0.000 2.046 185 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 185 L C 2.193 179.029 176.870 -0.057 0.000 1.077 185 L CA 2.005 56.803 54.840 -0.070 0.000 0.747 185 L CB -0.702 41.326 42.059 -0.052 0.000 0.896 185 L HN 0.415 nan 8.230 nan 0.000 0.432 186 E N -0.028 120.136 120.200 -0.060 0.000 2.015 186 E HA -0.289 4.061 4.350 -0.000 0.000 0.191 186 E C 1.988 178.557 176.600 -0.051 0.000 0.991 186 E CA 1.497 57.872 56.400 -0.041 0.000 0.802 186 E CB -0.259 29.435 29.700 -0.010 0.000 0.759 186 E HN 0.714 nan 8.360 nan 0.000 0.447 187 Q N 1.123 120.882 119.800 -0.067 0.000 2.291 187 Q HA -0.175 4.164 4.340 -0.000 0.000 0.206 187 Q C 1.905 177.873 176.000 -0.053 0.000 0.976 187 Q CA 1.403 57.166 55.803 -0.066 0.000 0.875 187 Q CB -0.144 28.545 28.738 -0.081 0.000 0.927 187 Q HN 0.249 nan 8.270 nan 0.000 0.450 188 E N 0.592 120.758 120.200 -0.056 0.000 2.152 188 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 188 E C 1.714 178.299 176.600 -0.025 0.000 0.983 188 E CA 0.996 57.372 56.400 -0.041 0.000 0.818 188 E CB -0.026 29.647 29.700 -0.044 0.000 0.758 188 E HN 0.535 nan 8.360 nan 0.000 0.467 189 A N 0.524 123.329 122.820 -0.025 0.000 1.903 189 A HA 0.070 4.390 4.320 -0.000 0.000 0.213 189 A C 2.396 179.973 177.584 -0.013 0.000 1.185 189 A CA 1.121 53.150 52.037 -0.014 0.000 0.628 189 A CB -0.867 18.124 19.000 -0.014 0.000 0.830 189 A HN 0.389 nan 8.150 nan 0.000 0.446 190 G N 0.252 109.036 108.800 -0.026 0.000 2.469 190 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.220 190 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.220 190 G C 1.047 175.948 174.900 0.001 0.000 1.136 190 G CA 1.343 46.429 45.100 -0.024 0.000 0.759 190 G HN 0.428 nan 8.290 nan 0.000 0.562 191 D N 0.183 120.581 120.400 -0.003 0.000 2.203 191 D HA -0.100 4.540 4.640 -0.000 0.000 0.199 191 D C 1.946 178.259 176.300 0.021 0.000 0.997 191 D CA 1.356 55.361 54.000 0.007 0.000 0.863 191 D CB -0.033 40.766 40.800 -0.000 0.000 0.928 191 D HN 0.311 nan 8.370 nan 0.000 0.458 192 D N -0.715 119.697 120.400 0.022 0.000 2.429 192 D HA -0.040 4.600 4.640 -0.000 0.000 0.242 192 D C 0.202 176.536 176.300 0.055 0.000 1.076 192 D CA 0.381 54.401 54.000 0.034 0.000 0.955 192 D CB 0.163 40.979 40.800 0.027 0.000 1.076 192 D HN -0.104 nan 8.370 nan 0.000 0.448 193 N N 0.967 119.698 118.700 0.051 0.000 2.626 193 N HA 0.058 4.798 4.740 -0.000 0.000 0.242 193 N C 0.423 175.951 175.510 0.030 0.000 1.005 193 N CA -0.207 52.892 53.050 0.081 0.000 0.905 193 N CB 0.631 39.163 38.487 0.076 0.000 1.128 193 N HN 0.101 nan 8.380 nan 0.000 0.512 194 N N 3.025 121.767 118.700 0.070 0.000 2.094 194 N HA -0.152 4.588 4.740 -0.000 0.000 0.191 194 N C 1.519 176.832 175.510 -0.328 0.000 1.023 194 N CA 1.796 54.822 53.050 -0.040 0.000 0.857 194 N CB -0.106 38.439 38.487 0.098 0.000 1.013 194 N HN 0.663 nan 8.380 nan 0.000 0.426 195 G N 0.843 109.280 108.800 -0.606 0.000 2.469 195 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.220 195 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.220 195 G C 1.821 176.415 174.900 -0.511 0.000 1.136 195 G CA 1.135 45.389 45.100 -1.410 0.000 0.759 195 G HN 0.270 nan 8.290 nan 0.000 0.562 196 V N 0.706 120.472 119.914 -0.247 0.000 2.261 196 V HA -0.166 3.954 4.120 -0.000 0.000 0.246 196 V C 2.853 178.857 176.094 -0.150 0.000 1.047 196 V CA 1.986 64.206 62.300 -0.133 0.000 1.015 196 V CB -0.509 31.291 31.823 -0.039 0.000 0.642 196 V HN 0.325 nan 8.190 nan 0.000 0.446 197 R N -0.068 120.356 120.500 -0.126 0.000 2.113 197 R HA -0.210 4.130 4.340 -0.000 0.000 0.244 197 R C 2.260 178.508 176.300 -0.088 0.000 1.142 197 R CA 2.059 58.101 56.100 -0.097 0.000 0.953 197 R CB -0.696 29.547 30.300 -0.095 0.000 0.860 197 R HN 0.483 nan 8.270 nan 0.000 0.438 198 L N 0.097 121.240 121.223 -0.134 0.000 2.079 198 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 198 L C 2.754 179.583 176.870 -0.070 0.000 1.081 198 L CA 1.347 56.128 54.840 -0.099 0.000 0.752 198 L CB -0.612 41.363 42.059 -0.140 0.000 0.896 198 L HN 0.272 nan 8.230 nan 0.000 0.433 199 A N 0.491 123.256 122.820 -0.092 0.000 1.834 199 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 199 A C 2.100 179.453 177.584 -0.385 0.000 1.203 199 A CA 1.834 53.689 52.037 -0.303 0.000 0.621 199 A CB -0.876 17.737 19.000 -0.645 0.000 0.841 199 A HN 0.262 nan 8.150 nan 0.000 0.446 200 L N -1.922 119.080 121.223 -0.369 0.000 2.042 200 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 200 L C 2.474 179.296 176.870 -0.079 0.000 1.076 200 L CA 2.057 56.780 54.840 -0.195 0.000 0.749 200 L CB -1.191 40.809 42.059 -0.098 0.000 0.893 200 L HN 0.581 nan 8.230 nan 0.000 0.432 201 Y N -1.153 119.067 120.300 -0.134 0.000 2.274 201 Y HA -0.302 4.248 4.550 -0.000 0.000 0.290 201 Y C 2.428 178.262 175.900 -0.110 0.000 1.145 201 Y CA 1.319 59.347 58.100 -0.119 0.000 1.203 201 Y CB -0.188 38.199 38.460 -0.122 0.000 0.984 201 Y HN 0.118 nan 8.280 nan 0.000 0.533 202 F N 0.776 120.652 119.950 -0.124 0.000 2.187 202 F HA -0.047 4.479 4.527 -0.000 0.000 0.295 202 F C 2.514 178.199 175.800 -0.192 0.000 1.091 202 F CA 1.752 59.647 58.000 -0.175 0.000 1.308 202 F CB -0.507 38.380 39.000 -0.189 0.000 1.030 202 F HN 0.133 nan 8.300 nan 0.000 0.487 203 E N 0.267 120.528 120.200 0.102 0.000 2.118 203 E HA -0.302 4.048 4.350 -0.000 0.000 0.195 203 E C 2.449 179.015 176.600 -0.057 0.000 0.992 203 E CA 1.359 57.803 56.400 0.073 0.000 0.804 203 E CB -0.194 29.561 29.700 0.091 0.000 0.741 203 E HN 0.417 nan 8.360 nan 0.000 0.458 204 R N 0.298 120.697 120.500 -0.168 0.000 2.057 204 R HA -0.046 4.294 4.340 -0.000 0.000 0.229 204 R C 1.338 177.430 176.300 -0.347 0.000 1.136 204 R CA 1.167 57.116 56.100 -0.251 0.000 0.952 204 R CB 0.106 30.218 30.300 -0.313 0.000 0.848 204 R HN -0.073 nan 8.270 nan 0.000 0.430 205 K N 0.773 120.851 120.400 -0.536 0.000 2.504 205 K HA 0.142 4.462 4.320 -0.000 0.000 0.199 205 K C 1.241 177.526 176.600 -0.525 0.000 1.028 205 K CA 0.486 56.437 56.287 -0.560 0.000 1.164 205 K CB 0.820 32.865 32.500 -0.757 0.000 0.877 205 K HN 0.270 nan 8.250 nan 0.000 0.508 206 A N 3.334 125.907 122.820 -0.411 0.000 1.834 206 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 206 A C -0.387 177.049 177.584 -0.247 0.000 1.203 206 A CA 1.188 53.021 52.037 -0.339 0.000 0.621 206 A CB -1.476 17.475 19.000 -0.083 0.000 0.841 206 A HN 0.186 nan 8.150 nan 0.000 0.446 207 P HA -0.205 nan 4.420 nan 0.000 0.216 207 P C 1.359 178.576 177.300 -0.139 0.000 1.157 207 P CA 2.263 65.297 63.100 -0.111 0.000 0.880 207 P CB -0.747 30.901 31.700 -0.086 0.000 0.791 208 T N 0.754 115.200 114.554 -0.179 0.000 2.795 208 T HA -0.167 4.183 4.350 -0.000 0.000 0.266 208 T C 1.144 175.739 174.700 -0.175 0.000 1.056 208 T CA 0.872 62.867 62.100 -0.175 0.000 1.141 208 T CB -0.863 67.876 68.868 -0.216 0.000 0.840 208 T HN 0.186 nan 8.240 nan 0.000 0.493 209 I N 1.087 121.524 120.570 -0.222 0.000 2.441 209 I HA 0.190 4.360 4.170 -0.000 0.000 0.287 209 I C 0.968 177.041 176.117 -0.073 0.000 1.049 209 I CA 0.233 61.415 61.300 -0.196 0.000 1.381 209 I CB 1.042 38.831 38.000 -0.351 0.000 1.409 209 I HN 0.010 nan 8.210 nan 0.000 0.523 210 K N 2.814 123.195 120.400 -0.031 0.000 2.608 210 K HA 0.180 4.500 4.320 -0.000 0.000 0.209 210 K C -0.122 176.492 176.600 0.023 0.000 1.369 210 K CA -0.005 56.284 56.287 0.002 0.000 1.029 210 K CB 1.121 33.612 32.500 -0.015 0.000 1.139 210 K HN 0.588 nan 8.250 nan 0.000 0.623 211 S N -1.244 114.477 115.700 0.034 0.000 2.556 211 S HA 0.439 4.909 4.470 -0.000 0.000 0.271 211 S C 0.720 175.365 174.600 0.075 0.000 1.135 211 S CA -0.347 57.875 58.200 0.037 0.000 0.858 211 S CB 1.587 64.793 63.200 0.009 0.000 1.114 211 S HN 0.199 nan 8.310 nan 0.000 0.468 212 G N 1.862 110.681 108.800 0.031 0.000 2.448 212 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.219 212 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.219 212 G C 1.195 176.107 174.900 0.021 0.000 1.127 212 G CA 1.071 46.164 45.100 -0.011 0.000 0.766 212 G HN 0.617 nan 8.290 nan 0.000 0.552 213 L N 0.876 122.105 121.223 0.011 0.000 2.027 213 L HA 0.010 4.350 4.340 -0.000 0.000 0.206 213 L C 2.054 178.934 176.870 0.016 0.000 1.074 213 L CA 2.028 56.870 54.840 0.004 0.000 0.745 213 L CB -0.433 41.623 42.059 -0.006 0.000 0.898 213 L HN 0.047 nan 8.230 nan 0.000 0.433 214 D N -1.023 119.383 120.400 0.010 0.000 2.265 214 D HA -0.217 4.423 4.640 -0.000 0.000 0.208 214 D C 1.960 178.221 176.300 -0.065 0.000 0.977 214 D CA 1.168 55.145 54.000 -0.037 0.000 0.871 214 D CB -0.154 40.607 40.800 -0.065 0.000 0.925 214 D HN 0.338 nan 8.370 nan 0.000 0.485 215 F N 0.586 120.472 119.950 -0.106 0.000 2.053 215 F HA 0.015 4.542 4.527 -0.000 0.000 0.292 215 F C 2.200 177.941 175.800 -0.098 0.000 1.125 215 F CA 0.826 58.755 58.000 -0.119 0.000 1.193 215 F CB -0.297 38.597 39.000 -0.176 0.000 0.996 215 F HN -0.133 nan 8.300 nan 0.000 0.470 216 L N -0.338 120.970 121.223 0.142 0.000 2.456 216 L HA -0.096 4.244 4.340 -0.000 0.000 0.224 216 L C 2.259 179.149 176.870 0.035 0.000 1.148 216 L CA 0.631 55.509 54.840 0.063 0.000 0.825 216 L CB -1.114 40.949 42.059 0.006 0.000 0.937 216 L HN 0.138 nan 8.230 nan 0.000 0.450 217 A N -0.864 121.965 122.820 0.015 0.000 2.248 217 A HA -0.123 4.197 4.320 -0.000 0.000 0.210 217 A C 0.442 178.021 177.584 -0.009 0.000 1.174 217 A CA 0.922 52.958 52.037 -0.003 0.000 0.750 217 A CB -0.336 18.651 19.000 -0.022 0.000 0.780 217 A HN 0.369 nan 8.150 nan 0.000 0.478 218 D N -1.385 119.009 120.400 -0.010 0.000 2.616 218 D HA 0.165 4.805 4.640 -0.000 0.000 0.238 218 D C 0.003 176.297 176.300 -0.010 0.000 1.354 218 D CA -0.553 53.435 54.000 -0.020 0.000 0.970 218 D CB 0.693 41.477 40.800 -0.025 0.000 1.369 218 D HN 0.051 nan 8.370 nan 0.000 0.585 219 D N 2.357 122.746 120.400 -0.018 0.000 2.200 219 D HA -0.276 4.364 4.640 -0.000 0.000 0.192 219 D C 1.517 177.807 176.300 -0.016 0.000 1.008 219 D CA 1.746 55.742 54.000 -0.007 0.000 0.872 219 D CB 0.323 41.110 40.800 -0.021 0.000 0.923 219 D HN 0.539 nan 8.370 nan 0.000 0.447 220 A N 0.617 123.370 122.820 -0.112 0.000 1.929 220 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 220 A C 2.429 180.022 177.584 0.014 0.000 1.176 220 A CA 0.626 52.568 52.037 -0.158 0.000 0.628 220 A CB -0.530 18.145 19.000 -0.543 0.000 0.816 220 A HN 0.154 nan 8.150 nan 0.000 0.444 221 L N -0.851 120.404 121.223 0.053 0.000 2.027 221 L HA -0.148 4.192 4.340 -0.000 0.000 0.206 221 L C 3.125 180.212 176.870 0.361 0.000 1.074 221 L CA 1.104 56.021 54.840 0.129 0.000 0.745 221 L CB -0.643 41.301 42.059 -0.192 0.000 0.898 221 L HN 0.423 nan 8.230 nan 0.000 0.433 222 A N -0.270 122.712 122.820 0.270 0.000 1.933 222 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 222 A C 2.185 179.958 177.584 0.315 0.000 1.175 222 A CA 1.899 54.129 52.037 0.320 0.000 0.628 222 A CB -0.556 18.545 19.000 0.168 0.000 0.814 222 A HN 0.430 nan 8.150 nan 0.000 0.444 223 Q N 0.298 120.232 119.800 0.223 0.000 2.096 223 Q HA -0.118 4.222 4.340 -0.000 0.000 0.204 223 Q C 1.513 177.657 176.000 0.240 0.000 0.982 223 Q CA 2.314 58.248 55.803 0.218 0.000 0.850 223 Q CB -0.786 28.042 28.738 0.150 0.000 0.901 223 Q HN 0.339 nan 8.270 nan 0.000 0.422 224 V N 0.837 120.824 119.914 0.121 0.000 3.541 224 V HA -0.060 4.060 4.120 -0.000 0.000 0.272 224 V C 1.314 177.410 176.094 0.004 0.000 1.215 224 V CA 1.248 63.381 62.300 -0.279 0.000 1.176 224 V CB -0.882 30.564 31.823 -0.628 0.000 0.854 224 V HN 0.371 nan 8.190 nan 0.000 0.496 225 F N 0.637 120.670 119.950 0.140 0.000 2.537 225 F HA 0.239 4.766 4.527 -0.000 0.000 0.275 225 F C 2.230 178.133 175.800 0.171 0.000 0.947 225 F CA 0.565 58.642 58.000 0.129 0.000 1.238 225 F CB -0.049 38.956 39.000 0.010 0.000 1.071 225 F HN -0.096 nan 8.300 nan 0.000 0.749 226 R N -0.293 120.493 120.500 0.476 0.000 2.303 226 R HA -0.149 4.191 4.340 -0.000 0.000 0.225 226 R C 1.562 178.028 176.300 0.276 0.000 1.114 226 R CA 1.781 58.090 56.100 0.349 0.000 1.007 226 R CB -0.396 30.067 30.300 0.272 0.000 0.861 226 R HN 0.408 nan 8.270 nan 0.000 0.471 227 T N -1.829 112.915 114.554 0.318 0.000 3.046 227 T HA 0.041 4.391 4.350 -0.000 0.000 0.242 227 T C 1.455 176.319 174.700 0.274 0.000 1.018 227 T CA 1.054 63.353 62.100 0.332 0.000 1.131 227 T CB 0.085 69.281 68.868 0.546 0.000 0.904 227 T HN 0.236 nan 8.240 nan 0.000 0.459 228 T N 1.204 115.944 114.554 0.309 0.000 2.977 228 T HA 0.071 4.421 4.350 -0.000 0.000 0.271 228 T C 0.243 174.917 174.700 -0.044 0.000 1.105 228 T CA 0.850 63.060 62.100 0.184 0.000 1.116 228 T CB -0.316 68.678 68.868 0.210 0.000 0.878 228 T HN 0.351 nan 8.240 nan 0.000 0.509 229 F N 1.270 121.103 119.950 -0.195 0.000 2.805 229 F HA 0.367 4.894 4.527 -0.000 0.000 0.317 229 F C 0.629 176.390 175.800 -0.065 0.000 1.146 229 F CA -1.574 56.312 58.000 -0.190 0.000 1.265 229 F CB -0.796 37.989 39.000 -0.357 0.000 0.992 229 F HN 0.064 nan 8.300 nan 0.000 0.511 230 N N 2.241 121.004 118.700 0.106 0.000 2.558 230 N HA -0.192 4.548 4.740 -0.000 0.000 0.302 230 N C -1.261 174.313 175.510 0.106 0.000 1.322 230 N CA 0.248 53.349 53.050 0.086 0.000 0.687 230 N CB -0.279 38.225 38.487 0.029 0.000 0.992 230 N HN 0.366 nan 8.380 nan 0.000 0.524 238 A N 1.520 124.376 122.820 0.061 0.000 2.396 238 A HA 0.507 4.826 4.320 -0.000 0.000 0.279 238 A C 0.146 177.752 177.584 0.036 0.000 1.165 238 A CA 0.695 52.760 52.037 0.048 0.000 0.824 238 A CB -0.373 18.660 19.000 0.054 0.000 1.100 238 A HN 0.648 nan 8.150 nan 0.000 0.516 239 D N 1.706 122.121 120.400 0.026 0.000 2.540 239 D HA 0.191 4.831 4.640 -0.000 0.000 0.229 239 D C 0.187 176.494 176.300 0.011 0.000 1.250 239 D CA -0.214 53.798 54.000 0.020 0.000 0.817 239 D CB -0.055 40.758 40.800 0.023 0.000 1.060 239 D HN 0.350 nan 8.370 nan 0.000 0.508 240 V N 1.407 121.325 119.914 0.007 0.000 3.319 240 V HA 0.059 4.179 4.120 -0.000 0.000 0.303 240 V C 1.098 177.188 176.094 -0.006 0.000 1.094 240 V CA 0.340 62.641 62.300 0.001 0.000 1.106 240 V CB 1.138 32.962 31.823 0.001 0.000 1.099 240 V HN 0.299 nan 8.190 nan 0.000 0.476 241 D N 2.512 122.908 120.400 -0.007 0.000 2.137 241 D HA -0.097 4.543 4.640 -0.000 0.000 0.202 241 D C 0.919 177.206 176.300 -0.022 0.000 0.970 241 D CA 0.646 54.639 54.000 -0.012 0.000 0.837 241 D CB 0.063 40.858 40.800 -0.007 0.000 0.981 241 D HN 0.385 nan 8.370 nan 0.000 0.475 242 K N 0.980 121.367 120.400 -0.022 0.000 2.627 242 K HA 0.119 4.439 4.320 -0.000 0.000 0.212 242 K C 1.720 178.292 176.600 -0.048 0.000 1.041 242 K CA -0.007 56.261 56.287 -0.031 0.000 1.205 242 K CB 0.027 32.514 32.500 -0.022 0.000 0.936 242 K HN 0.310 nan 8.250 nan 0.000 0.489 243 Q N -0.623 119.142 119.800 -0.059 0.000 2.124 243 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 243 Q C 1.946 177.855 176.000 -0.152 0.000 0.977 243 Q CA 1.439 57.187 55.803 -0.090 0.000 0.850 243 Q CB -0.276 28.406 28.738 -0.093 0.000 0.901 243 Q HN 0.363 nan 8.270 nan 0.000 0.429 244 A N 1.830 124.567 122.820 -0.138 0.000 1.903 244 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 244 A C 2.417 179.915 177.584 -0.143 0.000 1.191 244 A CA 2.000 53.942 52.037 -0.158 0.000 0.638 244 A CB -1.086 17.861 19.000 -0.088 0.000 0.823 244 A HN 0.440 nan 8.150 nan 0.000 0.451 245 A N -0.479 122.287 122.820 -0.090 0.000 1.873 245 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 245 A C 2.245 179.785 177.584 -0.074 0.000 1.193 245 A CA 1.690 53.689 52.037 -0.064 0.000 0.629 245 A CB -0.793 18.184 19.000 -0.039 0.000 0.826 245 A HN 0.673 nan 8.150 nan 0.000 0.447 246 L N -0.477 120.698 121.223 -0.079 0.000 2.081 246 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 246 L C 2.342 179.155 176.870 -0.095 0.000 1.080 246 L CA 1.686 56.488 54.840 -0.062 0.000 0.754 246 L CB -0.251 41.780 42.059 -0.048 0.000 0.893 246 L HN 0.497 nan 8.230 nan 0.000 0.433 247 I N -0.597 119.837 120.570 -0.227 0.000 2.233 247 I HA -0.249 3.921 4.170 -0.000 0.000 0.243 247 I C 2.220 178.219 176.117 -0.196 0.000 1.093 247 I CA 1.124 62.205 61.300 -0.366 0.000 1.380 247 I CB -0.351 37.152 38.000 -0.829 0.000 1.067 247 I HN 0.247 nan 8.210 nan 0.000 0.413 248 E N 0.826 120.940 120.200 -0.143 0.000 2.268 248 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 248 E C 1.821 178.409 176.600 -0.019 0.000 0.995 248 E CA 0.888 57.252 56.400 -0.060 0.000 0.836 248 E CB 0.020 29.694 29.700 -0.043 0.000 0.763 248 E HN 0.198 nan 8.360 nan 0.000 0.491 249 K N 0.161 120.550 120.400 -0.018 0.000 2.334 249 K HA 0.113 4.433 4.320 -0.000 0.000 0.195 249 K C 1.740 178.360 176.600 0.034 0.000 1.045 249 K CA 0.338 56.631 56.287 0.011 0.000 1.004 249 K CB 0.325 32.830 32.500 0.008 0.000 0.837 249 K HN -0.054 nan 8.250 nan 0.000 0.510 250 S N 0.035 115.751 115.700 0.028 0.000 2.575 250 S HA 0.328 4.798 4.470 -0.000 0.000 0.215 250 S C -0.095 174.564 174.600 0.099 0.000 0.966 250 S CA -0.163 58.081 58.200 0.075 0.000 0.911 250 S CB -0.039 63.184 63.200 0.039 0.000 0.780 250 S HN 0.207 nan 8.310 nan 0.000 0.514 251 I N 2.215 122.827 120.570 0.070 0.000 2.714 251 I HA 0.156 4.326 4.170 -0.000 0.000 0.290 251 I C -1.762 174.404 176.117 0.081 0.000 1.663 251 I CA -0.558 60.805 61.300 0.106 0.000 1.011 251 I CB 1.822 39.901 38.000 0.132 0.000 1.462 251 I HN 0.202 nan 8.210 nan 0.000 0.476 252 N N 7.426 126.186 118.700 0.099 0.000 2.415 252 N HA 0.159 4.899 4.740 -0.000 0.000 0.250 252 N C 0.916 176.490 175.510 0.108 0.000 1.127 252 N CA -0.469 52.633 53.050 0.085 0.000 0.945 252 N CB 1.449 39.983 38.487 0.079 0.000 1.196 252 N HN 0.431 nan 8.380 nan 0.000 0.499 253 I N 1.058 121.687 120.570 0.098 0.000 2.850 253 I HA -0.180 3.990 4.170 -0.000 0.000 0.266 253 I C 2.022 178.199 176.117 0.100 0.000 1.257 253 I CA 1.067 62.444 61.300 0.128 0.000 1.465 253 I CB -0.505 37.559 38.000 0.106 0.000 1.091 253 I HN 0.531 nan 8.210 nan 0.000 0.467 254 K N 0.587 121.032 120.400 0.076 0.000 2.361 254 K HA -0.132 4.188 4.320 -0.000 0.000 0.196 254 K C 1.595 178.232 176.600 0.063 0.000 1.039 254 K CA 0.586 56.907 56.287 0.057 0.000 1.001 254 K CB 0.212 32.737 32.500 0.043 0.000 0.795 254 K HN 0.036 nan 8.250 nan 0.000 0.495 255 D N 0.580 121.030 120.400 0.083 0.000 2.305 255 D HA -0.062 4.578 4.640 -0.000 0.000 0.206 255 D C 1.222 177.583 176.300 0.101 0.000 0.974 255 D CA 0.386 54.438 54.000 0.086 0.000 0.871 255 D CB 0.207 41.062 40.800 0.093 0.000 0.947 255 D HN 0.223 nan 8.370 nan 0.000 0.516 256 L N -0.449 120.852 121.223 0.129 0.000 2.786 256 L HA 0.138 4.478 4.340 -0.000 0.000 0.250 256 L C 1.355 178.273 176.870 0.080 0.000 1.151 256 L CA 0.669 55.597 54.840 0.146 0.000 0.910 256 L CB -0.728 41.457 42.059 0.209 0.000 1.082 256 L HN -0.153 nan 8.230 nan 0.000 0.433 257 Q N -0.479 119.356 119.800 0.058 0.000 2.352 257 Q HA 0.145 4.485 4.340 -0.000 0.000 0.212 257 Q C -0.062 175.957 176.000 0.033 0.000 0.888 257 Q CA 0.202 56.022 55.803 0.028 0.000 0.934 257 Q CB 0.497 29.247 28.738 0.019 0.000 1.093 257 Q HN 0.575 nan 8.270 nan 0.000 0.523 258 D N 2.502 122.933 120.400 0.052 0.000 2.339 258 D HA 0.075 4.715 4.640 -0.000 0.000 0.241 258 D C -1.734 174.602 176.300 0.059 0.000 1.183 258 D CA -2.078 51.952 54.000 0.051 0.000 0.859 258 D CB 1.384 42.218 40.800 0.056 0.000 1.067 258 D HN -0.055 nan 8.370 nan 0.000 0.484 259 P HA -0.051 nan 4.420 nan 0.000 0.259 259 P C 0.340 177.676 177.300 0.059 0.000 1.307 259 P CA 0.480 63.610 63.100 0.051 0.000 0.768 259 P CB 0.690 32.410 31.700 0.032 0.000 1.199 260 E N 0.401 120.639 120.200 0.063 0.000 2.538 260 E HA 0.042 4.392 4.350 -0.000 0.000 0.188 260 E C 1.901 178.549 176.600 0.081 0.000 1.014 260 E CA 0.315 56.753 56.400 0.063 0.000 1.140 260 E CB -0.240 29.489 29.700 0.048 0.000 1.262 260 E HN -0.273 nan 8.360 nan 0.000 0.488 261 K N 0.906 121.355 120.400 0.081 0.000 2.218 261 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 261 K C 2.076 178.749 176.600 0.122 0.000 1.046 261 K CA 1.097 57.440 56.287 0.093 0.000 0.933 261 K CB -0.641 31.913 32.500 0.091 0.000 0.728 261 K HN 0.201 nan 8.250 nan 0.000 0.454 262 V N 1.138 121.132 119.914 0.133 0.000 2.255 262 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 262 V C 2.209 178.410 176.094 0.178 0.000 1.051 262 V CA 2.544 64.947 62.300 0.172 0.000 1.018 262 V CB -0.835 31.089 31.823 0.168 0.000 0.641 262 V HN 0.421 nan 8.190 nan 0.000 0.445 263 G N -0.533 108.365 108.800 0.165 0.000 2.459 263 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.217 263 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.217 263 G C 1.634 176.657 174.900 0.206 0.000 1.183 263 G CA 1.036 46.251 45.100 0.192 0.000 0.776 263 G HN 0.528 nan 8.290 nan 0.000 0.552 264 K N -0.275 120.215 120.400 0.150 0.000 2.103 264 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 264 K C 2.398 179.075 176.600 0.128 0.000 1.048 264 K CA 1.073 57.435 56.287 0.125 0.000 0.930 264 K CB -0.342 32.206 32.500 0.080 0.000 0.716 264 K HN 0.305 nan 8.250 nan 0.000 0.444 265 L N 1.645 122.947 121.223 0.132 0.000 2.017 265 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 265 L C 1.946 178.894 176.870 0.130 0.000 1.073 265 L CA 1.596 56.506 54.840 0.117 0.000 0.745 265 L CB -0.534 41.600 42.059 0.126 0.000 0.894 265 L HN 0.106 nan 8.230 nan 0.000 0.432 266 L N -0.436 120.890 121.223 0.171 0.000 2.131 266 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 266 L C 2.556 179.668 176.870 0.404 0.000 1.092 266 L CA 1.546 56.554 54.840 0.279 0.000 0.759 266 L CB -0.879 41.386 42.059 0.344 0.000 0.903 266 L HN 0.509 nan 8.230 nan 0.000 0.435 267 E N 1.051 121.472 120.200 0.369 0.000 2.086 267 E HA -0.278 4.072 4.350 -0.000 0.000 0.200 267 E C 2.300 178.985 176.600 0.142 0.000 1.012 267 E CA 1.594 58.188 56.400 0.323 0.000 0.812 267 E CB 0.041 29.817 29.700 0.126 0.000 0.743 267 E HN 0.451 nan 8.360 nan 0.000 0.453 268 R N -0.420 120.139 120.500 0.099 0.000 2.092 268 R HA -0.113 4.227 4.340 -0.000 0.000 0.231 268 R C 2.460 178.813 176.300 0.088 0.000 1.119 268 R CA 1.292 57.409 56.100 0.028 0.000 0.970 268 R CB -0.721 29.558 30.300 -0.036 0.000 0.864 268 R HN 0.316 nan 8.270 nan 0.000 0.440 269 F N 2.773 122.741 119.950 0.030 0.000 2.031 269 F HA -0.255 4.272 4.527 -0.000 0.000 0.295 269 F C 2.560 178.446 175.800 0.145 0.000 1.133 269 F CA 2.220 60.252 58.000 0.053 0.000 1.188 269 F CB -0.640 38.344 39.000 -0.026 0.000 0.974 269 F HN 0.048 nan 8.300 nan 0.000 0.473 270 T N -0.847 113.630 114.554 -0.128 0.000 2.848 270 T HA -0.204 4.146 4.350 -0.000 0.000 0.269 270 T C 0.839 175.532 174.700 -0.012 0.000 1.081 270 T CA 1.090 63.111 62.100 -0.130 0.000 1.125 270 T CB -0.795 68.267 68.868 0.325 0.000 0.848 270 T HN 0.233 nan 8.240 nan 0.000 0.503 277 N N 1.907 120.250 118.700 -0.596 0.000 2.675 277 N HA 0.224 4.964 4.740 -0.000 0.000 0.254 277 N C -2.769 172.508 175.510 -0.388 0.000 1.224 277 N CA -1.057 51.617 53.050 -0.627 0.000 0.777 277 N CB 1.856 39.612 38.487 -1.219 0.000 1.256 277 N HN 0.019 nan 8.380 nan 0.000 0.531 278 P HA 0.000 nan 4.420 nan 0.000 0.216 278 P CA 0.000 63.026 63.100 -0.124 0.000 0.800 278 P CB 0.000 31.642 31.700 -0.097 0.000 0.726