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 2zed_1_A DATA FIRST_RESID 33 DATA SEQUENCE ASAWPEEKNY HQPAILNSSA LRQIAEGTSI SEMWQNDLQP LLIERYPGSP DATA SEQUENCE GSYAARQHIM QRIQRLQADW VLEIDTFLSQ TPYGYRSFSN IISTLNPTAK DATA SEQUENCE RHLVLACHYD SKYFSHWNNR VFVGATDAAV PCAMMLELAR ALDKKLLSLK DATA SEQUENCE XXXXXXPDLS LQLIFFDGEE AFLHWSPQDS LYGSRHLAAK MASTPHPPGA DATA SEQUENCE RGTSQLHGMD LLVLLDLIGA PNPTFPNFFP NSARWFERLQ AIEHELHELG DATA SEQUENCE LLKDHSLEGR YFQNYSYGGV IQDDHIPFLR RGVPVLHLIP SPFPEVWHTM DATA SEQUENCE DDNEENLDES TIDNLNKILQ VFVLEYLHL 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 33 A HA 0.000 nan 4.320 nan 0.000 0.244 33 A C 0.000 177.595 177.584 0.019 0.000 1.274 33 A CA 0.000 52.046 52.037 0.015 0.000 0.836 33 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 34 S N 1.178 116.913 115.700 0.057 0.000 2.558 34 S HA 0.390 4.834 4.470 -0.043 0.000 0.288 34 S C 1.229 175.828 174.600 -0.001 0.000 1.318 34 S CA 0.591 58.849 58.200 0.095 0.000 1.056 34 S CB 0.603 63.968 63.200 0.276 0.000 0.853 34 S HN 1.946 nan 8.310 nan 0.000 0.505 35 A N 6.312 129.148 122.820 0.027 0.000 2.462 35 A HA 0.219 4.513 4.320 -0.043 0.000 0.261 35 A C 1.449 179.034 177.584 0.001 0.000 1.323 35 A CA -0.390 51.631 52.037 -0.027 0.000 0.913 35 A CB -0.542 18.473 19.000 0.025 0.000 1.028 35 A HN 1.020 nan 8.150 nan 0.000 0.511 36 W N 0.077 121.402 121.300 0.041 0.000 2.374 36 W HA -0.057 4.577 4.660 -0.044 0.000 0.288 36 W C -1.914 174.646 176.519 0.068 0.000 1.218 36 W CA 1.232 58.608 57.345 0.052 0.000 1.245 36 W CB -1.985 27.498 29.460 0.037 0.000 1.126 36 W HN 0.269 nan 8.180 nan 0.000 0.545 37 P HA -0.097 nan 4.420 nan 0.000 0.234 37 P C 0.995 178.212 177.300 -0.139 0.000 1.167 37 P CA 1.839 64.605 63.100 -0.556 0.000 0.763 37 P CB -0.258 30.943 31.700 -0.830 0.000 0.835 38 E N -0.531 119.642 120.200 -0.045 0.000 2.442 38 E HA -0.063 4.261 4.350 -0.043 0.000 0.195 38 E C 1.496 178.207 176.600 0.184 0.000 1.030 38 E CA 0.177 56.617 56.400 0.066 0.000 0.869 38 E CB -0.120 29.652 29.700 0.121 0.000 0.857 38 E HN 0.419 nan 8.360 nan 0.000 0.505 39 E N 1.492 121.832 120.200 0.232 0.000 2.118 39 E HA -0.242 4.082 4.350 -0.043 0.000 0.195 39 E C 1.913 178.670 176.600 0.262 0.000 0.992 39 E CA 1.353 57.932 56.400 0.299 0.000 0.804 39 E CB -0.114 29.748 29.700 0.270 0.000 0.741 39 E HN 0.261 nan 8.360 nan 0.000 0.458 40 K N 0.737 121.258 120.400 0.201 0.000 2.211 40 K HA -0.162 4.132 4.320 -0.043 0.000 0.204 40 K C 1.359 178.079 176.600 0.200 0.000 1.047 40 K CA 1.808 58.228 56.287 0.221 0.000 0.935 40 K CB -0.364 32.254 32.500 0.196 0.000 0.728 40 K HN 0.120 nan 8.250 nan 0.000 0.452 41 N N -0.321 118.376 118.700 -0.005 0.000 2.309 41 N HA -0.124 4.590 4.740 -0.043 0.000 0.182 41 N C 0.567 175.813 175.510 -0.441 0.000 1.018 41 N CA 0.983 53.865 53.050 -0.281 0.000 0.876 41 N CB -0.050 38.069 38.487 -0.613 0.000 0.972 41 N HN 0.277 nan 8.380 nan 0.000 0.434 42 Y N -0.870 119.536 120.300 0.175 0.000 2.481 42 Y HA 0.164 4.688 4.550 -0.043 0.000 0.247 42 Y C 0.529 176.523 175.900 0.157 0.000 1.151 42 Y CA -0.563 57.614 58.100 0.128 0.000 1.238 42 Y CB -0.340 38.176 38.460 0.093 0.000 1.179 42 Y HN 0.123 nan 8.280 nan 0.000 0.524 43 H N 2.710 121.913 119.070 0.221 0.000 2.964 43 H HA 0.067 4.597 4.556 -0.044 0.000 0.328 43 H C -0.419 175.038 175.328 0.216 0.000 1.030 43 H CA 0.581 56.737 56.048 0.180 0.000 1.445 43 H CB 0.711 30.543 29.762 0.116 0.000 1.449 43 H HN 0.177 nan 8.280 nan 0.000 0.581 44 Q N 5.727 125.324 119.800 -0.339 0.000 2.348 44 Q HA 0.371 4.685 4.340 -0.043 0.000 0.271 44 Q C -2.356 173.491 176.000 -0.254 0.000 1.067 44 Q CA -2.012 53.669 55.803 -0.204 0.000 0.839 44 Q CB 2.196 30.859 28.738 -0.125 0.000 1.354 44 Q HN 0.625 nan 8.270 nan 0.000 0.447 45 P HA 0.268 nan 4.420 nan 0.000 0.276 45 P C -1.232 175.910 177.300 -0.265 0.000 1.244 45 P CA -0.413 62.646 63.100 -0.069 0.000 0.801 45 P CB 0.815 32.549 31.700 0.057 0.000 1.006 46 A N 3.380 125.949 122.820 -0.419 0.000 2.322 46 A HA 0.436 4.730 4.320 -0.043 0.000 0.327 46 A C 0.437 177.900 177.584 -0.203 0.000 1.394 46 A CA -0.774 50.988 52.037 -0.457 0.000 0.921 46 A CB -0.753 17.824 19.000 -0.705 0.000 1.153 46 A HN 0.447 nan 8.150 nan 0.000 0.523 47 I N 3.033 123.520 120.570 -0.138 0.000 2.556 47 I HA 0.031 4.175 4.170 -0.043 0.000 0.284 47 I C 0.154 176.240 176.117 -0.052 0.000 1.114 47 I CA 0.144 61.401 61.300 -0.072 0.000 1.418 47 I CB 0.711 38.679 38.000 -0.053 0.000 1.394 47 I HN 0.474 nan 8.210 nan 0.000 0.552 48 L N 6.317 127.525 121.223 -0.026 0.000 2.397 48 L HA 0.153 4.466 4.340 -0.043 0.000 0.271 48 L C 0.360 177.227 176.870 -0.005 0.000 1.148 48 L CA -0.590 54.242 54.840 -0.013 0.000 0.825 48 L CB 0.305 42.367 42.059 0.005 0.000 1.117 48 L HN 0.701 nan 8.230 nan 0.000 0.456 49 N N 0.679 119.376 118.700 -0.006 0.000 2.364 49 N HA 0.087 4.801 4.740 -0.043 0.000 0.264 49 N C 0.651 176.165 175.510 0.008 0.000 1.263 49 N CA -0.542 52.507 53.050 -0.000 0.000 0.959 49 N CB 0.384 38.869 38.487 -0.004 0.000 1.204 49 N HN 0.447 nan 8.380 nan 0.000 0.550 50 S N -0.649 115.057 115.700 0.010 0.000 2.374 50 S HA -0.232 4.212 4.470 -0.043 0.000 0.227 50 S C 1.790 176.396 174.600 0.010 0.000 1.037 50 S CA 1.529 59.736 58.200 0.012 0.000 1.024 50 S CB -0.693 62.514 63.200 0.011 0.000 0.861 50 S HN 0.738 nan 8.310 nan 0.000 0.456 51 S N 1.542 117.247 115.700 0.007 0.000 2.368 51 S HA -0.065 4.379 4.470 -0.043 0.000 0.225 51 S C 2.025 176.631 174.600 0.010 0.000 1.030 51 S CA 1.208 59.412 58.200 0.007 0.000 0.999 51 S CB -0.469 62.734 63.200 0.005 0.000 0.844 51 S HN 0.531 nan 8.310 nan 0.000 0.459 52 A N 1.234 124.059 122.820 0.009 0.000 1.969 52 A HA 0.148 4.442 4.320 -0.043 0.000 0.218 52 A C 2.221 179.817 177.584 0.019 0.000 1.169 52 A CA 1.187 53.232 52.037 0.013 0.000 0.635 52 A CB -0.673 18.332 19.000 0.009 0.000 0.810 52 A HN 0.584 nan 8.150 nan 0.000 0.445 53 L N -1.043 120.191 121.223 0.019 0.000 2.093 53 L HA -0.161 4.153 4.340 -0.043 0.000 0.208 53 L C 2.817 179.701 176.870 0.023 0.000 1.085 53 L CA 1.228 56.083 54.840 0.025 0.000 0.755 53 L CB -0.444 41.630 42.059 0.026 0.000 0.904 53 L HN 0.361 nan 8.230 nan 0.000 0.435 54 R N -0.399 120.112 120.500 0.017 0.000 2.092 54 R HA -0.196 4.118 4.340 -0.043 0.000 0.231 54 R C 2.235 178.546 176.300 0.019 0.000 1.119 54 R CA 1.175 57.285 56.100 0.015 0.000 0.970 54 R CB -0.301 30.005 30.300 0.010 0.000 0.864 54 R HN 0.447 nan 8.270 nan 0.000 0.440 55 Q N 0.745 120.557 119.800 0.020 0.000 2.084 55 Q HA -0.159 4.155 4.340 -0.043 0.000 0.202 55 Q C 1.897 177.914 176.000 0.030 0.000 0.978 55 Q CA 1.211 57.028 55.803 0.023 0.000 0.844 55 Q CB 0.191 28.941 28.738 0.021 0.000 0.898 55 Q HN 0.204 nan 8.270 nan 0.000 0.426 56 I N 0.902 121.492 120.570 0.034 0.000 2.252 56 I HA -0.182 3.962 4.170 -0.043 0.000 0.245 56 I C 2.460 178.603 176.117 0.045 0.000 1.102 56 I CA 1.292 62.617 61.300 0.043 0.000 1.385 56 I CB -1.847 36.183 38.000 0.049 0.000 1.064 56 I HN 0.228 nan 8.210 nan 0.000 0.414 57 A N 0.517 123.361 122.820 0.039 0.000 1.908 57 A HA -0.182 4.112 4.320 -0.043 0.000 0.218 57 A C 2.132 179.739 177.584 0.038 0.000 1.181 57 A CA 1.466 53.526 52.037 0.039 0.000 0.627 57 A CB -0.457 18.560 19.000 0.029 0.000 0.818 57 A HN 0.394 nan 8.150 nan 0.000 0.445 58 E N -0.660 119.559 120.200 0.032 0.000 2.358 58 E HA -0.052 4.272 4.350 -0.043 0.000 0.195 58 E C 1.851 178.472 176.600 0.035 0.000 1.010 58 E CA 0.821 57.238 56.400 0.030 0.000 0.856 58 E CB -0.340 29.374 29.700 0.023 0.000 0.795 58 E HN 0.595 nan 8.360 nan 0.000 0.504 59 G N 0.647 109.471 108.800 0.039 0.000 2.985 59 G HA2 -0.069 3.865 3.960 -0.043 0.000 0.209 59 G HA3 -0.069 3.865 3.960 -0.043 0.000 0.209 59 G C 0.706 175.636 174.900 0.050 0.000 1.165 59 G CA 0.248 45.373 45.100 0.042 0.000 0.776 59 G HN 0.109 nan 8.290 nan 0.000 0.541 60 T N -0.633 113.954 114.554 0.055 0.000 2.888 60 T HA 0.557 4.881 4.350 -0.043 0.000 0.284 60 T C -0.671 174.067 174.700 0.064 0.000 1.017 60 T CA -0.446 61.691 62.100 0.063 0.000 1.022 60 T CB 1.639 70.550 68.868 0.071 0.000 1.013 60 T HN -0.021 nan 8.240 nan 0.000 0.465 61 S N 4.207 119.950 115.700 0.072 0.000 2.733 61 S HA 0.345 4.789 4.470 -0.043 0.000 0.307 61 S C 0.908 175.570 174.600 0.103 0.000 1.127 61 S CA -0.813 57.431 58.200 0.074 0.000 1.097 61 S CB 0.615 63.854 63.200 0.065 0.000 1.003 61 S HN 0.705 nan 8.310 nan 0.000 0.477 62 I N 5.685 126.323 120.570 0.113 0.000 2.315 62 I HA -0.081 4.063 4.170 -0.043 0.000 0.248 62 I C 2.319 178.564 176.117 0.212 0.000 1.117 62 I CA 2.316 63.722 61.300 0.176 0.000 1.404 62 I CB -0.335 37.763 38.000 0.163 0.000 1.071 62 I HN 0.805 nan 8.210 nan 0.000 0.419 63 S N -0.405 115.367 115.700 0.120 0.000 2.402 63 S HA -0.119 4.325 4.470 -0.043 0.000 0.229 63 S C 1.878 176.575 174.600 0.162 0.000 1.021 63 S CA 0.852 59.121 58.200 0.115 0.000 0.974 63 S CB -0.583 62.634 63.200 0.029 0.000 0.800 63 S HN 0.487 nan 8.310 nan 0.000 0.484 64 E N 1.286 121.560 120.200 0.123 0.000 2.072 64 E HA -0.074 4.250 4.350 -0.043 0.000 0.191 64 E C 1.990 178.667 176.600 0.128 0.000 0.985 64 E CA 1.063 57.528 56.400 0.108 0.000 0.801 64 E CB -0.445 29.301 29.700 0.076 0.000 0.750 64 E HN 0.644 nan 8.360 nan 0.000 0.452 65 M N -0.168 119.518 119.600 0.142 0.000 2.108 65 M HA -0.183 4.271 4.480 -0.043 0.000 0.261 65 M C 2.163 178.539 176.300 0.127 0.000 1.066 65 M CA 1.568 56.939 55.300 0.119 0.000 1.107 65 M CB -0.251 32.421 32.600 0.120 0.000 1.356 65 M HN 0.199 nan 8.290 nan 0.000 0.406 66 W N 1.128 122.442 121.300 0.022 0.000 2.335 66 W HA -0.277 4.356 4.660 -0.045 0.000 0.311 66 W C 2.362 178.884 176.519 0.006 0.000 1.213 66 W CA 2.299 59.652 57.345 0.014 0.000 1.274 66 W CB -0.704 28.763 29.460 0.012 0.000 1.148 66 W HN 0.494 nan 8.180 nan 0.000 0.498 67 Q N -0.256 119.699 119.800 0.259 0.000 2.062 67 Q HA -0.148 4.165 4.340 -0.043 0.000 0.196 67 Q C 1.693 177.735 176.000 0.071 0.000 0.967 67 Q CA 1.388 57.282 55.803 0.151 0.000 0.832 67 Q CB -0.251 28.564 28.738 0.130 0.000 0.899 67 Q HN 0.117 nan 8.270 nan 0.000 0.442 68 N N 0.238 118.983 118.700 0.076 0.000 2.395 68 N HA -0.041 4.673 4.740 -0.043 0.000 0.175 68 N C 0.608 176.190 175.510 0.119 0.000 1.029 68 N CA 0.951 54.045 53.050 0.073 0.000 0.897 68 N CB 0.267 38.793 38.487 0.065 0.000 0.991 68 N HN 0.292 nan 8.380 nan 0.000 0.441 69 D N -0.170 120.281 120.400 0.084 0.000 2.597 69 D HA 0.053 4.667 4.640 -0.043 0.000 0.261 69 D C 1.848 178.188 176.300 0.066 0.000 1.023 69 D CA -0.030 54.052 54.000 0.137 0.000 0.927 69 D CB 0.384 41.212 40.800 0.046 0.000 1.168 69 D HN 0.028 nan 8.370 nan 0.000 0.491 70 L N 1.286 122.449 121.223 -0.100 0.000 2.084 70 L HA 0.013 4.327 4.340 -0.043 0.000 0.202 70 L C 2.189 178.900 176.870 -0.265 0.000 1.074 70 L CA 1.651 56.344 54.840 -0.245 0.000 0.757 70 L CB -0.499 41.251 42.059 -0.515 0.000 0.918 70 L HN -0.145 nan 8.230 nan 0.000 0.444 71 Q N -0.234 119.424 119.800 -0.236 0.000 2.135 71 Q HA -0.175 4.139 4.340 -0.043 0.000 0.204 71 Q C -0.524 175.354 176.000 -0.205 0.000 0.981 71 Q CA 2.110 57.806 55.803 -0.178 0.000 0.856 71 Q CB -1.058 27.641 28.738 -0.065 0.000 0.902 71 Q HN 0.470 nan 8.270 nan 0.000 0.425 72 P HA -0.116 nan 4.420 nan 0.000 0.226 72 P C 0.629 177.693 177.300 -0.393 0.000 1.153 72 P CA 1.065 63.910 63.100 -0.425 0.000 0.777 72 P CB 0.091 31.307 31.700 -0.807 0.000 0.794 73 L N -1.849 119.182 121.223 -0.320 0.000 2.567 73 L HA 0.083 4.397 4.340 -0.043 0.000 0.225 73 L C 0.959 177.750 176.870 -0.132 0.000 1.119 73 L CA 0.056 54.789 54.840 -0.178 0.000 0.871 73 L CB -0.312 41.691 42.059 -0.094 0.000 1.036 73 L HN -0.083 nan 8.230 nan 0.000 0.459 74 L N 3.092 124.224 121.223 -0.152 0.000 2.437 74 L HA 0.243 4.557 4.340 -0.043 0.000 0.243 74 L C -0.077 176.734 176.870 -0.098 0.000 1.346 74 L CA 0.113 54.874 54.840 -0.131 0.000 1.233 74 L CB -0.713 41.265 42.059 -0.136 0.000 1.436 74 L HN 0.212 nan 8.230 nan 0.000 0.416 75 I N -3.316 117.209 120.570 -0.076 0.000 3.095 75 I HA 0.465 4.609 4.170 -0.043 0.000 0.310 75 I C -0.320 175.799 176.117 0.002 0.000 1.196 75 I CA -1.079 60.198 61.300 -0.038 0.000 0.985 75 I CB 2.021 39.999 38.000 -0.035 0.000 1.250 75 I HN 0.022 nan 8.210 nan 0.000 0.446 76 E N 3.446 123.675 120.200 0.049 0.000 2.366 76 E HA 0.158 4.482 4.350 -0.043 0.000 0.266 76 E C -0.352 176.294 176.600 0.076 0.000 1.015 76 E CA -0.239 56.242 56.400 0.134 0.000 0.906 76 E CB 0.545 30.378 29.700 0.223 0.000 0.979 76 E HN 0.725 nan 8.360 nan 0.000 0.443 77 R N 3.894 124.453 120.500 0.099 0.000 2.583 77 R HA 0.101 4.415 4.340 -0.043 0.000 0.329 77 R C -0.994 175.319 176.300 0.022 0.000 1.166 77 R CA -0.664 55.443 56.100 0.013 0.000 1.264 77 R CB -0.568 29.771 30.300 0.065 0.000 1.324 77 R HN 0.410 nan 8.270 nan 0.000 0.684 78 Y N -0.423 119.943 120.300 0.109 0.000 2.426 78 Y HA 0.505 5.028 4.550 -0.044 0.000 0.344 78 Y C -2.265 173.648 175.900 0.022 0.000 1.256 78 Y CA -2.925 55.218 58.100 0.071 0.000 1.451 78 Y CB -0.269 38.285 38.460 0.156 0.000 1.342 78 Y HN 0.009 nan 8.280 nan 0.000 0.600 79 P HA 0.083 nan 4.420 nan 0.000 0.262 79 P C 0.795 178.049 177.300 -0.077 0.000 1.182 79 P CA 2.030 65.109 63.100 -0.035 0.000 0.761 79 P CB 0.594 32.240 31.700 -0.091 0.000 0.795 80 G N 1.764 110.457 108.800 -0.179 0.000 2.199 80 G HA2 -0.251 3.683 3.960 -0.043 0.000 0.254 80 G HA3 -0.251 3.683 3.960 -0.043 0.000 0.254 80 G C 0.420 175.209 174.900 -0.185 0.000 0.982 80 G CA 0.352 45.346 45.100 -0.177 0.000 0.632 80 G HN 0.806 nan 8.290 nan 0.000 0.529 81 S N 0.244 115.743 115.700 -0.335 0.000 2.645 81 S HA 0.654 5.098 4.470 -0.043 0.000 0.266 81 S C -0.829 173.660 174.600 -0.186 0.000 1.258 81 S CA -0.517 57.430 58.200 -0.421 0.000 0.990 81 S CB 2.061 64.669 63.200 -0.986 0.000 0.967 81 S HN -0.011 nan 8.310 nan 0.000 0.556 82 P HA 0.068 nan 4.420 nan 0.000 0.218 82 P C 1.654 178.973 177.300 0.031 0.000 1.149 82 P CA 1.381 64.470 63.100 -0.018 0.000 0.817 82 P CB -0.470 31.220 31.700 -0.016 0.000 0.785 83 G N -0.627 108.151 108.800 -0.037 0.000 2.422 83 G HA2 -0.247 3.687 3.960 -0.043 0.000 0.218 83 G HA3 -0.247 3.687 3.960 -0.043 0.000 0.218 83 G C 1.837 176.753 174.900 0.026 0.000 1.140 83 G CA 0.955 46.049 45.100 -0.009 0.000 0.775 83 G HN 0.301 nan 8.290 nan 0.000 0.545 84 S N -0.671 115.035 115.700 0.009 0.000 2.368 84 S HA -0.175 4.269 4.470 -0.043 0.000 0.225 84 S C 2.092 176.799 174.600 0.177 0.000 1.030 84 S CA 1.489 59.758 58.200 0.116 0.000 0.999 84 S CB -0.450 62.775 63.200 0.041 0.000 0.844 84 S HN 0.504 nan 8.310 nan 0.000 0.459 85 Y N 1.993 122.299 120.300 0.011 0.000 2.181 85 Y HA 0.005 4.529 4.550 -0.043 0.000 0.288 85 Y C 2.394 178.287 175.900 -0.012 0.000 1.146 85 Y CA 1.332 59.431 58.100 -0.002 0.000 1.164 85 Y CB -0.938 37.504 38.460 -0.030 0.000 0.982 85 Y HN 0.306 nan 8.280 nan 0.000 0.515 86 A N 0.419 123.220 122.820 -0.031 0.000 1.933 86 A HA -0.084 4.210 4.320 -0.043 0.000 0.218 86 A C 2.410 179.917 177.584 -0.129 0.000 1.175 86 A CA 1.782 53.752 52.037 -0.111 0.000 0.628 86 A CB -1.446 17.548 19.000 -0.010 0.000 0.814 86 A HN 0.602 nan 8.150 nan 0.000 0.444 87 A N -0.191 122.596 122.820 -0.055 0.000 1.898 87 A HA -0.151 4.143 4.320 -0.043 0.000 0.216 87 A C 2.232 179.693 177.584 -0.206 0.000 1.181 87 A CA 1.762 53.779 52.037 -0.035 0.000 0.620 87 A CB -0.482 18.601 19.000 0.137 0.000 0.819 87 A HN 0.557 nan 8.150 nan 0.000 0.442 88 R N -0.875 119.452 120.500 -0.289 0.000 2.081 88 R HA -0.159 4.155 4.340 -0.043 0.000 0.235 88 R C 2.223 178.262 176.300 -0.436 0.000 1.131 88 R CA 1.635 57.442 56.100 -0.489 0.000 0.960 88 R CB -0.213 29.876 30.300 -0.351 0.000 0.856 88 R HN 0.470 nan 8.270 nan 0.000 0.436 89 Q N -0.545 118.995 119.800 -0.434 0.000 2.119 89 Q HA -0.204 4.110 4.340 -0.043 0.000 0.201 89 Q C 1.947 177.791 176.000 -0.261 0.000 0.972 89 Q CA 1.850 57.426 55.803 -0.379 0.000 0.847 89 Q CB -0.495 27.978 28.738 -0.441 0.000 0.903 89 Q HN 0.585 nan 8.270 nan 0.000 0.433 90 H N 0.681 119.570 119.070 -0.302 0.000 2.321 90 H HA -0.013 4.516 4.556 -0.044 0.000 0.300 90 H C 1.969 177.111 175.328 -0.310 0.000 1.087 90 H CA 1.622 57.518 56.048 -0.254 0.000 1.319 90 H CB -0.257 29.378 29.762 -0.212 0.000 1.379 90 H HN 0.127 nan 8.280 nan 0.000 0.501 91 I N -0.080 120.133 120.570 -0.596 0.000 2.179 91 I HA -0.310 3.833 4.170 -0.043 0.000 0.242 91 I C 2.454 178.190 176.117 -0.635 0.000 1.088 91 I CA 1.681 62.512 61.300 -0.782 0.000 1.357 91 I CB -0.259 37.141 38.000 -1.000 0.000 1.051 91 I HN 0.367 nan 8.210 nan 0.000 0.409 92 M N -0.382 118.921 119.600 -0.494 0.000 2.117 92 M HA -0.255 4.199 4.480 -0.043 0.000 0.262 92 M C 2.352 178.478 176.300 -0.290 0.000 1.065 92 M CA 1.845 56.931 55.300 -0.356 0.000 1.114 92 M CB -0.465 31.970 32.600 -0.275 0.000 1.361 92 M HN 0.239 nan 8.290 nan 0.000 0.408 93 Q N -0.291 119.340 119.800 -0.281 0.000 2.084 93 Q HA -0.123 4.191 4.340 -0.043 0.000 0.202 93 Q C 2.208 178.075 176.000 -0.221 0.000 0.978 93 Q CA 1.049 56.728 55.803 -0.207 0.000 0.844 93 Q CB -0.087 28.554 28.738 -0.162 0.000 0.898 93 Q HN 0.371 nan 8.270 nan 0.000 0.426 94 R N 0.337 120.637 120.500 -0.334 0.000 2.120 94 R HA -0.057 4.257 4.340 -0.043 0.000 0.234 94 R C 2.076 178.223 176.300 -0.255 0.000 1.123 94 R CA 1.028 56.947 56.100 -0.302 0.000 0.975 94 R CB -0.401 29.634 30.300 -0.441 0.000 0.866 94 R HN 0.378 nan 8.270 nan 0.000 0.446 95 I N 0.755 121.134 120.570 -0.318 0.000 2.333 95 I HA -0.213 3.931 4.170 -0.043 0.000 0.246 95 I C 2.265 178.286 176.117 -0.159 0.000 1.106 95 I CA 0.957 62.055 61.300 -0.337 0.000 1.411 95 I CB -0.246 37.471 38.000 -0.471 0.000 1.082 95 I HN 0.139 nan 8.210 nan 0.000 0.420 96 Q N 0.824 120.548 119.800 -0.127 0.000 2.226 96 Q HA -0.210 4.104 4.340 -0.043 0.000 0.204 96 Q C 2.096 178.090 176.000 -0.010 0.000 0.975 96 Q CA 1.286 57.065 55.803 -0.041 0.000 0.866 96 Q CB -0.204 28.500 28.738 -0.057 0.000 0.915 96 Q HN 0.568 nan 8.270 nan 0.000 0.440 97 R N 0.118 120.598 120.500 -0.034 0.000 2.307 97 R HA 0.042 4.356 4.340 -0.043 0.000 0.199 97 R C 0.377 176.691 176.300 0.025 0.000 1.000 97 R CA 0.120 56.215 56.100 -0.009 0.000 1.023 97 R CB -0.268 30.016 30.300 -0.026 0.000 0.908 97 R HN 0.089 nan 8.270 nan 0.000 0.473 98 L N 1.610 122.867 121.223 0.055 0.000 2.439 98 L HA 0.112 4.426 4.340 -0.043 0.000 0.261 98 L C 1.386 178.331 176.870 0.126 0.000 1.153 98 L CA -0.366 54.541 54.840 0.111 0.000 0.808 98 L CB 1.000 43.174 42.059 0.192 0.000 1.126 98 L HN 0.134 nan 8.230 nan 0.000 0.460 99 Q N 1.423 121.284 119.800 0.102 0.000 2.123 99 Q HA 0.024 4.338 4.340 -0.043 0.000 0.199 99 Q C 0.734 176.767 176.000 0.055 0.000 0.966 99 Q CA 0.718 56.561 55.803 0.067 0.000 0.845 99 Q CB -0.023 28.741 28.738 0.042 0.000 0.907 99 Q HN 0.781 nan 8.270 nan 0.000 0.439 100 A N 1.722 124.580 122.820 0.064 0.000 2.492 100 A HA -0.060 4.234 4.320 -0.043 0.000 0.236 100 A C 0.011 177.536 177.584 -0.098 0.000 1.078 100 A CA -0.070 51.919 52.037 -0.080 0.000 0.773 100 A CB 0.154 19.021 19.000 -0.222 0.000 1.023 100 A HN 0.102 nan 8.150 nan 0.000 0.504 101 D N 1.181 121.459 120.400 -0.204 0.000 2.934 101 D HA 0.183 4.797 4.640 -0.043 0.000 0.237 101 D C -0.737 175.497 176.300 -0.111 0.000 1.158 101 D CA -0.114 53.818 54.000 -0.113 0.000 0.971 101 D CB -0.564 40.174 40.800 -0.104 0.000 1.123 101 D HN 0.401 nan 8.370 nan 0.000 0.467 102 W N 0.838 122.137 121.300 -0.001 0.000 2.216 102 W HA 0.241 4.875 4.660 -0.044 0.000 0.326 102 W C 0.188 176.702 176.519 -0.009 0.000 1.319 102 W CA -0.731 56.612 57.345 -0.004 0.000 1.213 102 W CB 0.814 30.268 29.460 -0.009 0.000 1.171 102 W HN -0.132 nan 8.180 nan 0.000 0.557 103 V N 6.027 126.094 119.914 0.254 0.000 2.347 103 V HA 0.292 4.386 4.120 -0.043 0.000 0.280 103 V C 0.042 176.217 176.094 0.134 0.000 1.021 103 V CA -0.943 61.441 62.300 0.142 0.000 0.847 103 V CB 0.588 32.462 31.823 0.084 0.000 0.990 103 V HN 0.339 nan 8.190 nan 0.000 0.444 104 L N 5.368 126.642 121.223 0.085 0.000 2.292 104 L HA 0.579 4.893 4.340 -0.043 0.000 0.284 104 L C 0.115 177.003 176.870 0.030 0.000 1.065 104 L CA -0.098 54.766 54.840 0.039 0.000 0.806 104 L CB 1.203 43.254 42.059 -0.013 0.000 1.175 104 L HN 0.638 nan 8.230 nan 0.000 0.431 105 E N 3.883 124.100 120.200 0.029 0.000 2.272 105 E HA 0.476 4.800 4.350 -0.043 0.000 0.269 105 E C -1.270 175.359 176.600 0.048 0.000 0.877 105 E CA -0.795 55.629 56.400 0.040 0.000 0.755 105 E CB 2.835 32.565 29.700 0.049 0.000 1.192 105 E HN 0.272 nan 8.360 nan 0.000 0.422 106 I N 2.373 122.979 120.570 0.060 0.000 2.339 106 I HA 0.163 4.307 4.170 -0.043 0.000 0.290 106 I C -0.328 175.870 176.117 0.136 0.000 0.994 106 I CA -0.770 60.581 61.300 0.086 0.000 1.191 106 I CB 0.988 39.027 38.000 0.064 0.000 1.343 106 I HN 0.542 nan 8.210 nan 0.000 0.458 107 D N 5.393 125.913 120.400 0.199 0.000 2.467 107 D HA 0.254 4.868 4.640 -0.043 0.000 0.220 107 D C -0.569 175.946 176.300 0.358 0.000 1.103 107 D CA -0.039 54.128 54.000 0.277 0.000 0.886 107 D CB 0.710 41.698 40.800 0.313 0.000 1.025 107 D HN 0.375 nan 8.370 nan 0.000 0.514 108 T N 4.175 118.893 114.554 0.273 0.000 2.795 108 T HA 0.604 4.928 4.350 -0.043 0.000 0.282 108 T C -0.471 174.360 174.700 0.219 0.000 0.980 108 T CA -0.451 61.768 62.100 0.198 0.000 1.012 108 T CB 0.353 69.283 68.868 0.105 0.000 0.936 108 T HN 0.356 nan 8.240 nan 0.000 0.457 109 F N 0.813 120.737 119.950 -0.044 0.000 2.711 109 F HA 0.754 5.254 4.527 -0.044 0.000 0.313 109 F C -2.159 173.648 175.800 0.012 0.000 1.141 109 F CA -1.724 56.206 58.000 -0.116 0.000 0.941 109 F CB 0.866 39.539 39.000 -0.544 0.000 1.349 109 F HN 0.312 nan 8.300 nan 0.000 0.464 110 L N 1.910 123.187 121.223 0.090 0.000 2.334 110 L HA 0.761 5.074 4.340 -0.043 0.000 0.275 110 L C -0.146 176.833 176.870 0.180 0.000 1.036 110 L CA -0.773 54.093 54.840 0.044 0.000 0.807 110 L CB 1.788 43.836 42.059 -0.019 0.000 1.231 110 L HN 0.868 nan 8.230 nan 0.000 0.438 111 S N 0.952 116.755 115.700 0.170 0.000 2.556 111 S HA 0.367 4.811 4.470 -0.043 0.000 0.271 111 S C -1.034 173.646 174.600 0.133 0.000 1.135 111 S CA -0.648 57.665 58.200 0.188 0.000 0.858 111 S CB 1.962 65.354 63.200 0.319 0.000 1.114 111 S HN 0.544 nan 8.310 nan 0.000 0.468 112 Q N 1.625 121.487 119.800 0.104 0.000 2.373 112 Q HA 0.599 4.913 4.340 -0.043 0.000 0.255 112 Q C -0.046 176.107 176.000 0.256 0.000 0.980 112 Q CA 0.383 56.315 55.803 0.215 0.000 0.882 112 Q CB 0.816 29.669 28.738 0.191 0.000 1.249 112 Q HN 0.835 nan 8.270 nan 0.000 0.438 113 T N -0.294 114.358 114.554 0.162 0.000 2.787 113 T HA 0.527 4.851 4.350 -0.043 0.000 0.297 113 T C -2.225 172.434 174.700 -0.070 0.000 1.221 113 T CA -1.570 60.591 62.100 0.102 0.000 1.006 113 T CB 1.141 69.894 68.868 -0.191 0.000 1.328 113 T HN 0.414 nan 8.240 nan 0.000 0.509 114 P HA 0.071 nan 4.420 nan 0.000 0.225 114 P C 0.042 176.965 177.300 -0.627 0.000 1.148 114 P CA 0.801 63.662 63.100 -0.398 0.000 0.779 114 P CB -0.176 31.231 31.700 -0.489 0.000 0.780 115 Y N -1.217 118.933 120.300 -0.250 0.000 2.607 115 Y HA 0.456 4.980 4.550 -0.044 0.000 0.266 115 Y C 1.605 177.373 175.900 -0.220 0.000 1.178 115 Y CA 0.172 58.108 58.100 -0.274 0.000 1.226 115 Y CB -0.198 38.007 38.460 -0.426 0.000 1.144 115 Y HN -0.083 nan 8.280 nan 0.000 0.528 116 G N -0.470 108.285 108.800 -0.075 0.000 2.660 116 G HA2 -0.235 3.699 3.960 -0.043 0.000 0.247 116 G HA3 -0.235 3.699 3.960 -0.043 0.000 0.247 116 G C -0.646 174.310 174.900 0.094 0.000 1.328 116 G CA -1.144 43.930 45.100 -0.043 0.000 0.884 116 G HN 0.191 nan 8.290 nan 0.000 0.531 117 Y N 0.942 121.207 120.300 -0.058 0.000 2.610 117 Y HA 0.384 4.907 4.550 -0.043 0.000 0.332 117 Y C 1.646 177.486 175.900 -0.100 0.000 1.201 117 Y CA -0.051 58.024 58.100 -0.043 0.000 1.465 117 Y CB 0.426 38.873 38.460 -0.023 0.000 1.283 117 Y HN 0.439 nan 8.280 nan 0.000 0.563 118 R N 1.133 121.661 120.500 0.046 0.000 2.799 118 R HA 0.415 4.729 4.340 -0.043 0.000 0.270 118 R C -1.181 174.981 176.300 -0.229 0.000 1.010 118 R CA -1.007 54.986 56.100 -0.178 0.000 0.916 118 R CB 2.221 32.276 30.300 -0.409 0.000 1.228 118 R HN 0.532 nan 8.270 nan 0.000 0.469 119 S N 0.764 116.225 115.700 -0.398 0.000 2.549 119 S HA 0.731 5.175 4.470 -0.043 0.000 0.297 119 S C -1.235 172.946 174.600 -0.698 0.000 1.115 119 S CA -0.456 57.517 58.200 -0.379 0.000 1.059 119 S CB 0.505 63.570 63.200 -0.227 0.000 1.046 119 S HN 0.359 nan 8.310 nan 0.000 0.506 120 F N 1.184 120.767 119.950 -0.611 0.000 2.588 120 F HA 0.554 5.055 4.527 -0.043 0.000 0.314 120 F C 0.166 175.756 175.800 -0.351 0.000 1.069 120 F CA -0.760 56.919 58.000 -0.535 0.000 0.931 120 F CB 2.532 41.008 39.000 -0.874 0.000 1.260 120 F HN 0.409 nan 8.300 nan 0.000 0.465 121 S N 1.943 117.757 115.700 0.189 0.000 2.789 121 S HA 0.333 4.776 4.470 -0.043 0.000 0.286 121 S C -0.986 173.889 174.600 0.459 0.000 1.153 121 S CA -0.888 57.483 58.200 0.285 0.000 1.084 121 S CB 0.592 63.921 63.200 0.215 0.000 1.036 121 S HN 0.430 nan 8.310 nan 0.000 0.484 122 N N 2.230 121.226 118.700 0.493 0.000 2.525 122 N HA 0.410 5.124 4.740 -0.043 0.000 0.271 122 N C -0.512 175.170 175.510 0.286 0.000 1.194 122 N CA -0.017 53.316 53.050 0.472 0.000 0.964 122 N CB 0.716 39.467 38.487 0.440 0.000 1.126 122 N HN 0.512 nan 8.380 nan 0.000 0.452 123 I N 2.328 123.027 120.570 0.216 0.000 2.378 123 I HA 0.366 4.510 4.170 -0.043 0.000 0.291 123 I C -0.357 175.826 176.117 0.109 0.000 0.992 123 I CA -0.615 60.735 61.300 0.084 0.000 1.154 123 I CB 1.016 38.964 38.000 -0.087 0.000 1.315 123 I HN 0.213 nan 8.210 nan 0.000 0.448 124 I N 5.044 125.649 120.570 0.057 0.000 2.465 124 I HA 0.336 4.480 4.170 -0.043 0.000 0.291 124 I C -0.075 176.065 176.117 0.039 0.000 1.014 124 I CA -0.120 61.192 61.300 0.020 0.000 1.093 124 I CB 2.037 40.035 38.000 -0.003 0.000 1.267 124 I HN 0.416 nan 8.210 nan 0.000 0.431 125 S N 3.758 119.488 115.700 0.050 0.000 2.552 125 S HA 0.748 5.192 4.470 -0.043 0.000 0.314 125 S C -0.753 174.027 174.600 0.301 0.000 1.099 125 S CA -0.295 57.975 58.200 0.116 0.000 1.070 125 S CB 0.781 63.923 63.200 -0.097 0.000 0.998 125 S HN 0.617 nan 8.310 nan 0.000 0.474 126 T N 5.357 120.121 114.554 0.349 0.000 2.886 126 T HA 0.480 4.804 4.350 -0.043 0.000 0.292 126 T C -0.726 174.050 174.700 0.127 0.000 1.012 126 T CA -0.543 61.686 62.100 0.215 0.000 0.982 126 T CB 1.022 69.869 68.868 -0.035 0.000 1.018 126 T HN 0.537 nan 8.240 nan 0.000 0.451 127 L N 3.264 124.443 121.223 -0.074 0.000 2.307 127 L HA 0.445 4.759 4.340 -0.043 0.000 0.282 127 L C 0.296 177.173 176.870 0.013 0.000 1.051 127 L CA -0.837 53.846 54.840 -0.261 0.000 0.804 127 L CB 0.504 42.232 42.059 -0.551 0.000 1.197 127 L HN 0.773 nan 8.230 nan 0.000 0.431 128 N N 2.218 120.912 118.700 -0.010 0.000 2.671 128 N HA -0.140 4.574 4.740 -0.043 0.000 0.261 128 N C -2.135 173.499 175.510 0.206 0.000 1.053 128 N CA -0.033 53.052 53.050 0.058 0.000 0.732 128 N CB -0.678 37.805 38.487 -0.007 0.000 0.887 128 N HN 0.465 nan 8.380 nan 0.000 0.546 129 P HA -0.182 nan 4.420 nan 0.000 0.217 129 P C 1.603 179.041 177.300 0.231 0.000 1.148 129 P CA 1.859 65.031 63.100 0.120 0.000 0.828 129 P CB -0.009 31.728 31.700 0.062 0.000 0.783 130 T N -4.324 110.314 114.554 0.141 0.000 3.100 130 T HA 0.377 4.701 4.350 -0.043 0.000 0.253 130 T C 0.920 175.625 174.700 0.007 0.000 1.118 130 T CA -0.066 62.077 62.100 0.071 0.000 1.058 130 T CB -0.734 68.121 68.868 -0.020 0.000 0.953 130 T HN 0.068 nan 8.240 nan 0.000 0.515 131 A N 1.654 124.517 122.820 0.072 0.000 2.531 131 A HA 0.264 4.558 4.320 -0.043 0.000 0.236 131 A C 1.398 178.964 177.584 -0.031 0.000 1.062 131 A CA -0.162 51.823 52.037 -0.086 0.000 0.760 131 A CB 0.239 19.094 19.000 -0.241 0.000 0.995 131 A HN 0.473 nan 8.150 nan 0.000 0.501 132 K N 0.771 121.004 120.400 -0.279 0.000 2.103 132 K HA -0.060 4.234 4.320 -0.043 0.000 0.204 132 K C 0.403 176.937 176.600 -0.111 0.000 1.052 132 K CA 1.100 57.104 56.287 -0.471 0.000 0.945 132 K CB 0.016 31.797 32.500 -1.199 0.000 0.722 132 K HN 0.677 nan 8.250 nan 0.000 0.443 133 R N 0.251 120.664 120.500 -0.146 0.000 2.637 133 R HA 0.350 4.664 4.340 -0.043 0.000 0.291 133 R C -1.132 175.014 176.300 -0.256 0.000 0.963 133 R CA -0.593 55.498 56.100 -0.015 0.000 0.901 133 R CB 1.650 31.957 30.300 0.011 0.000 1.160 133 R HN 0.068 nan 8.270 nan 0.000 0.457 134 H N 0.608 119.683 119.070 0.008 0.000 2.806 134 H HA 0.289 4.819 4.556 -0.044 0.000 0.367 134 H C -1.220 174.050 175.328 -0.096 0.000 1.136 134 H CA -0.860 55.160 56.048 -0.046 0.000 1.178 134 H CB 1.720 31.447 29.762 -0.059 0.000 1.718 134 H HN 0.239 nan 8.280 nan 0.000 0.540 135 L N 3.228 124.419 121.223 -0.053 0.000 2.331 135 L HA 0.477 4.791 4.340 -0.043 0.000 0.278 135 L C -1.115 175.681 176.870 -0.123 0.000 1.106 135 L CA -0.218 54.470 54.840 -0.254 0.000 0.824 135 L CB 0.563 42.370 42.059 -0.421 0.000 1.142 135 L HN 0.450 nan 8.230 nan 0.000 0.443 136 V N 6.649 126.463 119.914 -0.166 0.000 2.444 136 V HA 0.433 4.527 4.120 -0.043 0.000 0.294 136 V C -0.040 175.950 176.094 -0.173 0.000 1.022 136 V CA -0.606 61.605 62.300 -0.148 0.000 0.850 136 V CB 1.409 33.124 31.823 -0.181 0.000 0.992 136 V HN 0.638 nan 8.190 nan 0.000 0.426 137 L N 4.275 125.399 121.223 -0.164 0.000 2.309 137 L HA 0.970 5.284 4.340 -0.043 0.000 0.282 137 L C 0.183 176.892 176.870 -0.270 0.000 1.036 137 L CA -0.382 54.349 54.840 -0.180 0.000 0.806 137 L CB 1.685 43.657 42.059 -0.145 0.000 1.220 137 L HN 0.763 nan 8.230 nan 0.000 0.429 138 A N 1.866 124.552 122.820 -0.223 0.000 2.594 138 A HA 0.887 5.181 4.320 -0.043 0.000 0.291 138 A C -0.884 176.641 177.584 -0.097 0.000 1.105 138 A CA -0.498 51.385 52.037 -0.257 0.000 0.694 138 A CB 1.798 20.718 19.000 -0.132 0.000 1.291 138 A HN 0.979 nan 8.150 nan 0.000 0.410 139 C N -0.777 118.488 119.300 -0.059 0.000 3.284 139 C HA 0.894 5.328 4.460 -0.043 0.000 0.348 139 C C -0.741 174.465 174.990 0.361 0.000 1.448 139 C CA -0.590 58.521 59.018 0.156 0.000 1.223 139 C CB 0.525 28.296 27.740 0.052 0.000 1.588 139 C HN 1.626 nan 8.230 nan 0.000 0.451 140 H N -0.733 118.536 119.070 0.332 0.000 2.472 140 H HA 0.649 5.178 4.556 -0.044 0.000 0.338 140 H C -0.131 175.407 175.328 0.350 0.000 1.133 140 H CA -0.263 56.013 56.048 0.380 0.000 1.216 140 H CB 0.829 30.767 29.762 0.293 0.000 1.497 140 H HN 0.887 nan 8.280 nan 0.000 0.500 141 Y N 0.874 121.344 120.300 0.283 0.000 2.449 141 Y HA 0.181 4.704 4.550 -0.044 0.000 0.254 141 Y C -0.296 175.707 175.900 0.172 0.000 1.140 141 Y CA -0.846 57.347 58.100 0.155 0.000 1.272 141 Y CB -0.038 38.514 38.460 0.153 0.000 1.114 141 Y HN 0.673 nan 8.280 nan 0.000 0.525 142 D N 1.837 122.145 120.400 -0.153 0.000 2.344 142 D HA 0.217 4.831 4.640 -0.043 0.000 0.244 142 D C -0.210 176.217 176.300 0.212 0.000 1.134 142 D CA 0.048 54.023 54.000 -0.042 0.000 0.930 142 D CB 1.801 42.597 40.800 -0.008 0.000 1.175 142 D HN 0.301 nan 8.370 nan 0.000 0.437 143 S N -0.418 115.405 115.700 0.204 0.000 2.537 143 S HA 0.355 4.799 4.470 -0.043 0.000 0.301 143 S C -0.114 174.660 174.600 0.289 0.000 1.092 143 S CA -1.147 57.244 58.200 0.319 0.000 1.048 143 S CB 2.029 65.400 63.200 0.286 0.000 1.053 143 S HN 0.571 nan 8.310 nan 0.000 0.501 144 K N 1.272 121.833 120.400 0.268 0.000 2.412 144 K HA 0.055 4.349 4.320 -0.043 0.000 0.281 144 K C -0.829 175.593 176.600 -0.297 0.000 1.027 144 K CA -0.376 55.784 56.287 -0.211 0.000 0.989 144 K CB 0.132 32.225 32.500 -0.678 0.000 0.935 144 K HN 0.707 nan 8.250 nan 0.000 0.475 145 Y N 4.899 124.899 120.300 -0.500 0.000 2.526 145 Y HA 0.201 4.725 4.550 -0.043 0.000 0.330 145 Y C -1.331 174.112 175.900 -0.761 0.000 1.156 145 Y CA 0.254 58.050 58.100 -0.507 0.000 1.419 145 Y CB 0.243 38.377 38.460 -0.542 0.000 1.250 145 Y HN 0.432 nan 8.280 nan 0.000 0.540 146 F N 3.569 122.761 119.950 -1.264 0.000 2.588 146 F HA 0.288 4.789 4.527 -0.044 0.000 0.314 146 F C -0.225 175.037 175.800 -0.898 0.000 1.134 146 F CA -1.019 56.422 58.000 -0.932 0.000 0.961 146 F CB 1.579 40.315 39.000 -0.441 0.000 1.239 146 F HN 0.508 nan 8.300 nan 0.000 0.448 147 S N 1.818 117.278 115.700 -0.400 0.000 2.579 147 S HA 0.256 4.700 4.470 -0.043 0.000 0.275 147 S C -0.211 174.498 174.600 0.181 0.000 1.345 147 S CA -0.531 57.624 58.200 -0.075 0.000 1.031 147 S CB 0.056 63.297 63.200 0.068 0.000 0.892 147 S HN 0.685 nan 8.310 nan 0.000 0.529 148 H N 0.646 119.770 119.070 0.091 0.000 3.001 148 H HA 0.113 4.643 4.556 -0.043 0.000 0.334 148 H C -0.909 174.535 175.328 0.192 0.000 1.034 148 H CA 0.132 56.258 56.048 0.130 0.000 1.420 148 H CB 0.414 30.233 29.762 0.096 0.000 1.405 148 H HN 0.758 nan 8.280 nan 0.000 0.593 149 W N 4.579 125.940 121.300 0.101 0.000 2.587 149 W HA 0.211 4.846 4.660 -0.042 0.000 0.324 149 W C -0.563 175.970 176.519 0.022 0.000 1.008 149 W CA -0.819 56.549 57.345 0.039 0.000 1.265 149 W CB 0.257 29.710 29.460 -0.012 0.000 1.328 149 W HN 0.778 nan 8.180 nan 0.000 0.432 150 N N 5.977 124.375 118.700 -0.504 0.000 2.740 150 N HA -0.331 4.383 4.740 -0.043 0.000 0.248 150 N C 0.036 175.417 175.510 -0.214 0.000 1.062 150 N CA 0.816 53.547 53.050 -0.532 0.000 0.704 150 N CB -0.898 36.959 38.487 -1.050 0.000 0.968 150 N HN 0.728 nan 8.380 nan 0.000 0.547 151 N N -1.791 116.862 118.700 -0.079 0.000 2.828 151 N HA -0.181 4.533 4.740 -0.043 0.000 0.248 151 N C -0.535 174.957 175.510 -0.030 0.000 1.044 151 N CA 1.319 54.352 53.050 -0.029 0.000 0.851 151 N CB -0.551 37.909 38.487 -0.045 0.000 1.136 151 N HN 0.571 nan 8.380 nan 0.000 0.572 152 R N 0.385 120.902 120.500 0.027 0.000 2.486 152 R HA 0.649 4.963 4.340 -0.043 0.000 0.286 152 R C -0.093 176.206 176.300 -0.003 0.000 0.999 152 R CA -0.579 55.549 56.100 0.048 0.000 0.993 152 R CB 1.820 32.227 30.300 0.180 0.000 1.084 152 R HN -0.155 nan 8.270 nan 0.000 0.487 153 V N 3.150 123.027 119.914 -0.062 0.000 2.604 153 V HA 0.293 4.387 4.120 -0.043 0.000 0.305 153 V C -0.731 175.406 176.094 0.071 0.000 1.043 153 V CA -0.860 61.390 62.300 -0.084 0.000 0.888 153 V CB 1.755 33.434 31.823 -0.239 0.000 0.995 153 V HN 0.559 nan 8.190 nan 0.000 0.429 154 F N 5.113 125.080 119.950 0.027 0.000 2.445 154 F HA 0.454 4.955 4.527 -0.044 0.000 0.359 154 F C 0.868 176.715 175.800 0.078 0.000 1.101 154 F CA -0.114 57.917 58.000 0.051 0.000 1.177 154 F CB 1.469 40.579 39.000 0.184 0.000 1.110 154 F HN 0.319 nan 8.300 nan 0.000 0.522 155 V N 3.213 122.781 119.914 -0.577 0.000 3.477 155 V HA 0.390 4.484 4.120 -0.043 0.000 0.297 155 V C 0.961 176.703 176.094 -0.586 0.000 1.433 155 V CA 0.173 62.227 62.300 -0.410 0.000 1.052 155 V CB -0.307 31.385 31.823 -0.220 0.000 0.895 155 V HN 1.268 nan 8.190 nan 0.000 0.438 156 G N 1.302 109.341 108.800 -1.269 0.000 2.372 156 G HA2 -0.162 3.772 3.960 -0.043 0.000 0.290 156 G HA3 -0.162 3.772 3.960 -0.043 0.000 0.290 156 G C 0.995 175.734 174.900 -0.268 0.000 0.965 156 G CA 0.744 45.431 45.100 -0.688 0.000 1.263 156 G HN 1.424 nan 8.290 nan 0.000 0.498 157 A N 0.553 123.224 122.820 -0.247 0.000 1.877 157 A HA 0.023 4.317 4.320 -0.043 0.000 0.216 157 A C 2.661 180.194 177.584 -0.085 0.000 1.186 157 A CA 2.746 54.692 52.037 -0.152 0.000 0.620 157 A CB -0.664 18.264 19.000 -0.120 0.000 0.822 157 A HN 1.658 nan 8.150 nan 0.000 0.443 158 T N -3.565 110.978 114.554 -0.020 0.000 3.088 158 T HA 0.083 4.407 4.350 -0.043 0.000 0.259 158 T C 0.265 175.001 174.700 0.059 0.000 1.122 158 T CA 0.982 63.098 62.100 0.027 0.000 1.095 158 T CB -0.002 68.912 68.868 0.077 0.000 0.930 158 T HN 0.266 nan 8.240 nan 0.000 0.508 159 D N 1.118 121.563 120.400 0.074 0.000 2.441 159 D HA 0.556 5.170 4.640 -0.043 0.000 0.287 159 D C -0.500 175.844 176.300 0.073 0.000 1.198 159 D CA -0.609 53.498 54.000 0.178 0.000 0.894 159 D CB 0.484 41.496 40.800 0.354 0.000 1.070 159 D HN 0.292 nan 8.370 nan 0.000 0.499 160 A N 1.842 124.526 122.820 -0.228 0.000 2.959 160 A HA 0.610 4.904 4.320 -0.043 0.000 0.280 160 A C 1.365 178.882 177.584 -0.112 0.000 0.953 160 A CA 0.196 52.129 52.037 -0.174 0.000 1.047 160 A CB 0.230 19.048 19.000 -0.304 0.000 1.147 160 A HN 0.386 nan 8.150 nan 0.000 0.489 161 A N -0.406 122.359 122.820 -0.093 0.000 1.902 161 A HA -0.010 4.284 4.320 -0.043 0.000 0.217 161 A C 1.975 179.508 177.584 -0.085 0.000 1.181 161 A CA 2.174 54.162 52.037 -0.081 0.000 0.623 161 A CB -0.513 18.413 19.000 -0.123 0.000 0.818 161 A HN 0.625 nan 8.150 nan 0.000 0.443 162 V N 0.376 120.230 119.914 -0.100 0.000 2.261 162 V HA -0.157 3.937 4.120 -0.043 0.000 0.246 162 V C -0.080 175.992 176.094 -0.035 0.000 1.047 162 V CA 2.550 64.787 62.300 -0.104 0.000 1.015 162 V CB -1.377 30.390 31.823 -0.093 0.000 0.642 162 V HN 0.348 nan 8.190 nan 0.000 0.446 163 P HA -0.148 nan 4.420 nan 0.000 0.216 163 P C 1.836 179.160 177.300 0.040 0.000 1.153 163 P CA 1.736 64.848 63.100 0.019 0.000 0.858 163 P CB -0.191 31.529 31.700 0.033 0.000 0.789 164 C N -0.763 118.583 119.300 0.077 0.000 2.432 164 C HA -0.081 4.353 4.460 -0.043 0.000 0.277 164 C C 2.893 177.975 174.990 0.152 0.000 1.249 164 C CA 1.333 60.481 59.018 0.217 0.000 1.725 164 C CB -1.808 26.059 27.740 0.211 0.000 2.028 164 C HN 0.232 nan 8.230 nan 0.000 0.477 165 A N -0.050 122.797 122.820 0.046 0.000 1.933 165 A HA -0.173 4.121 4.320 -0.043 0.000 0.218 165 A C 2.116 179.712 177.584 0.020 0.000 1.175 165 A CA 1.791 53.833 52.037 0.009 0.000 0.628 165 A CB -0.553 18.403 19.000 -0.074 0.000 0.814 165 A HN 0.636 nan 8.150 nan 0.000 0.444 166 M N -1.412 118.200 119.600 0.021 0.000 2.159 166 M HA -0.116 4.338 4.480 -0.043 0.000 0.263 166 M C 2.338 178.656 176.300 0.031 0.000 1.063 166 M CA 1.630 56.947 55.300 0.029 0.000 1.110 166 M CB -0.393 32.222 32.600 0.025 0.000 1.374 166 M HN 0.407 nan 8.290 nan 0.000 0.411 167 M N -0.166 119.453 119.600 0.032 0.000 2.175 167 M HA -0.154 4.300 4.480 -0.043 0.000 0.264 167 M C 2.011 178.333 176.300 0.037 0.000 1.063 167 M CA 1.420 56.726 55.300 0.010 0.000 1.119 167 M CB -0.298 32.260 32.600 -0.069 0.000 1.377 167 M HN 0.259 nan 8.290 nan 0.000 0.415 168 L N -0.449 120.808 121.223 0.056 0.000 2.093 168 L HA -0.180 4.134 4.340 -0.043 0.000 0.208 168 L C 2.486 179.350 176.870 -0.010 0.000 1.085 168 L CA 1.022 55.850 54.840 -0.021 0.000 0.755 168 L CB -0.626 41.386 42.059 -0.078 0.000 0.904 168 L HN 0.258 nan 8.230 nan 0.000 0.435 169 E N 0.961 121.173 120.200 0.020 0.000 2.106 169 E HA -0.231 4.093 4.350 -0.043 0.000 0.192 169 E C 2.099 178.731 176.600 0.053 0.000 0.984 169 E CA 1.145 57.568 56.400 0.038 0.000 0.806 169 E CB -0.266 29.466 29.700 0.053 0.000 0.750 169 E HN 0.409 nan 8.360 nan 0.000 0.458 170 L N -0.286 120.971 121.223 0.056 0.000 2.056 170 L HA -0.042 4.272 4.340 -0.043 0.000 0.207 170 L C 2.295 179.228 176.870 0.106 0.000 1.078 170 L CA 1.747 56.634 54.840 0.078 0.000 0.749 170 L CB -0.513 41.590 42.059 0.074 0.000 0.901 170 L HN 0.228 nan 8.230 nan 0.000 0.433 171 A N -0.064 122.813 122.820 0.095 0.000 1.933 171 A HA -0.247 4.047 4.320 -0.043 0.000 0.218 171 A C 2.492 180.168 177.584 0.152 0.000 1.175 171 A CA 1.812 53.949 52.037 0.167 0.000 0.628 171 A CB -0.665 18.330 19.000 -0.008 0.000 0.814 171 A HN 0.536 nan 8.150 nan 0.000 0.444 172 R N -0.440 120.107 120.500 0.077 0.000 2.062 172 R HA -0.051 4.263 4.340 -0.043 0.000 0.231 172 R C 2.339 178.687 176.300 0.080 0.000 1.136 172 R CA 1.382 57.524 56.100 0.071 0.000 0.948 172 R CB -0.440 29.884 30.300 0.039 0.000 0.845 172 R HN 0.412 nan 8.270 nan 0.000 0.430 173 A N 0.983 123.849 122.820 0.076 0.000 1.972 173 A HA -0.078 4.216 4.320 -0.043 0.000 0.219 173 A C 1.933 179.564 177.584 0.077 0.000 1.169 173 A CA 1.095 53.176 52.037 0.072 0.000 0.635 173 A CB -0.257 18.786 19.000 0.070 0.000 0.810 173 A HN 0.369 nan 8.150 nan 0.000 0.446 174 L N -0.807 120.474 121.223 0.097 0.000 2.667 174 L HA 0.076 4.390 4.340 -0.043 0.000 0.232 174 L C 1.518 178.445 176.870 0.096 0.000 1.138 174 L CA 0.186 55.082 54.840 0.093 0.000 0.921 174 L CB -0.157 41.966 42.059 0.107 0.000 1.180 174 L HN 0.262 nan 8.230 nan 0.000 0.487 175 D N 1.539 122.004 120.400 0.109 0.000 2.116 175 D HA -0.271 4.343 4.640 -0.043 0.000 0.193 175 D C 2.142 178.479 176.300 0.062 0.000 0.998 175 D CA 1.584 55.652 54.000 0.114 0.000 0.836 175 D CB 0.272 41.142 40.800 0.117 0.000 0.951 175 D HN 0.155 nan 8.370 nan 0.000 0.449 176 K N 0.069 120.498 120.400 0.049 0.000 2.057 176 K HA -0.175 4.119 4.320 -0.043 0.000 0.207 176 K C 2.049 178.660 176.600 0.018 0.000 1.049 176 K CA 1.277 57.582 56.287 0.029 0.000 0.931 176 K CB 0.056 32.572 32.500 0.027 0.000 0.714 176 K HN 0.024 nan 8.250 nan 0.000 0.440 177 K N 0.423 120.838 120.400 0.025 0.000 2.057 177 K HA -0.082 4.212 4.320 -0.043 0.000 0.206 177 K C 2.063 178.661 176.600 -0.003 0.000 1.050 177 K CA 1.355 57.652 56.287 0.016 0.000 0.935 177 K CB -0.076 32.442 32.500 0.030 0.000 0.715 177 K HN 0.136 nan 8.250 nan 0.000 0.439 178 L N 0.679 121.899 121.223 -0.004 0.000 2.141 178 L HA -0.145 4.169 4.340 -0.043 0.000 0.209 178 L C 2.273 179.078 176.870 -0.109 0.000 1.094 178 L CA 0.285 55.086 54.840 -0.065 0.000 0.763 178 L CB -0.375 41.641 42.059 -0.072 0.000 0.908 178 L HN 0.166 nan 8.230 nan 0.000 0.437 179 L N 0.274 121.457 121.223 -0.067 0.000 2.127 179 L HA -0.219 4.095 4.340 -0.043 0.000 0.211 179 L C 2.723 179.555 176.870 -0.064 0.000 1.089 179 L CA 2.066 56.865 54.840 -0.068 0.000 0.757 179 L CB -0.597 41.446 42.059 -0.027 0.000 0.899 179 L HN 0.372 nan 8.230 nan 0.000 0.434 180 S N -1.527 114.145 115.700 -0.047 0.000 2.507 180 S HA -0.127 4.317 4.470 -0.043 0.000 0.235 180 S C 1.804 176.371 174.600 -0.054 0.000 0.988 180 S CA 1.045 59.221 58.200 -0.040 0.000 0.944 180 S CB -0.795 62.392 63.200 -0.023 0.000 0.762 180 S HN 0.547 nan 8.310 nan 0.000 0.526 181 L N 0.486 121.660 121.223 -0.081 0.000 2.554 181 L HA 0.226 4.540 4.340 -0.043 0.000 0.226 181 L C 1.562 178.373 176.870 -0.097 0.000 1.137 181 L CA 0.206 54.990 54.840 -0.094 0.000 0.863 181 L CB -0.301 41.682 42.059 -0.127 0.000 0.985 181 L HN 0.293 nan 8.230 nan 0.000 0.451 190 D N 2.402 122.732 120.400 -0.116 0.000 2.600 190 D HA 0.283 4.897 4.640 -0.043 0.000 0.226 190 D C -0.780 175.394 176.300 -0.209 0.000 1.119 190 D CA 0.066 53.968 54.000 -0.163 0.000 1.051 190 D CB -0.033 40.650 40.800 -0.195 0.000 1.106 190 D HN 0.197 nan 8.370 nan 0.000 0.491 191 L N 1.184 122.279 121.223 -0.212 0.000 2.436 191 L HA 0.623 4.937 4.340 -0.043 0.000 0.268 191 L C -0.895 175.818 176.870 -0.262 0.000 0.974 191 L CA -0.239 54.450 54.840 -0.252 0.000 0.826 191 L CB 1.911 43.841 42.059 -0.215 0.000 1.291 191 L HN 0.046 nan 8.230 nan 0.000 0.406 192 S N 3.219 118.685 115.700 -0.390 0.000 2.998 192 S HA 0.804 5.248 4.470 -0.043 0.000 0.321 192 S C -1.837 172.729 174.600 -0.057 0.000 1.171 192 S CA -0.502 57.554 58.200 -0.240 0.000 0.882 192 S CB 1.038 64.103 63.200 -0.225 0.000 1.301 192 S HN 0.754 nan 8.310 nan 0.000 0.629 193 L N 2.107 123.382 121.223 0.086 0.000 2.346 193 L HA 0.711 5.025 4.340 -0.043 0.000 0.274 193 L C -0.727 176.286 176.870 0.239 0.000 1.007 193 L CA -0.010 54.914 54.840 0.140 0.000 0.818 193 L CB 1.674 43.780 42.059 0.079 0.000 1.284 193 L HN 0.773 nan 8.230 nan 0.000 0.424 194 Q N 3.663 123.567 119.800 0.173 0.000 2.359 194 Q HA 0.658 4.972 4.340 -0.043 0.000 0.274 194 Q C -2.093 173.926 176.000 0.033 0.000 1.074 194 Q CA -0.687 55.180 55.803 0.107 0.000 0.810 194 Q CB 1.992 30.662 28.738 -0.113 0.000 1.342 194 Q HN 0.732 nan 8.270 nan 0.000 0.427 195 L N 4.500 125.720 121.223 -0.005 0.000 2.341 195 L HA 0.618 4.932 4.340 -0.043 0.000 0.278 195 L C -0.701 175.955 176.870 -0.357 0.000 1.005 195 L CA -0.790 53.896 54.840 -0.256 0.000 0.818 195 L CB 1.696 43.567 42.059 -0.314 0.000 1.259 195 L HN 0.593 nan 8.230 nan 0.000 0.418 196 I N 2.553 122.782 120.570 -0.567 0.000 2.465 196 I HA 0.372 4.516 4.170 -0.043 0.000 0.291 196 I C -1.083 174.558 176.117 -0.792 0.000 1.014 196 I CA -0.303 60.639 61.300 -0.598 0.000 1.093 196 I CB 1.976 39.507 38.000 -0.782 0.000 1.267 196 I HN 0.356 nan 8.210 nan 0.000 0.431 197 F N 5.822 125.599 119.950 -0.289 0.000 2.347 197 F HA 0.450 4.951 4.527 -0.043 0.000 0.366 197 F C -0.212 175.671 175.800 0.139 0.000 1.107 197 F CA -0.569 57.406 58.000 -0.041 0.000 1.058 197 F CB 0.635 39.609 39.000 -0.043 0.000 1.236 197 F HN 0.173 nan 8.300 nan 0.000 0.456 198 F N 1.661 121.877 119.950 0.443 0.000 2.399 198 F HA 0.231 4.732 4.527 -0.044 0.000 0.342 198 F C 0.681 176.705 175.800 0.374 0.000 1.106 198 F CA -0.388 57.856 58.000 0.407 0.000 1.196 198 F CB 0.478 39.660 39.000 0.303 0.000 1.163 198 F HN 0.358 nan 8.300 nan 0.000 0.547 199 D N 0.552 121.281 120.400 0.549 0.000 2.332 199 D HA 0.388 5.002 4.640 -0.043 0.000 0.252 199 D C 0.808 177.323 176.300 0.357 0.000 1.050 199 D CA 0.255 54.391 54.000 0.227 0.000 0.970 199 D CB 1.506 42.505 40.800 0.333 0.000 1.141 199 D HN 0.735 nan 8.370 nan 0.000 0.485 200 G N 1.837 110.824 108.800 0.312 0.000 2.283 200 G HA2 -0.308 3.626 3.960 -0.043 0.000 0.280 200 G HA3 -0.308 3.626 3.960 -0.043 0.000 0.280 200 G C 0.898 175.951 174.900 0.255 0.000 1.029 200 G CA 0.814 46.136 45.100 0.370 0.000 0.840 200 G HN 0.605 nan 8.290 nan 0.000 0.505 201 E N -0.136 120.129 120.200 0.109 0.000 2.106 201 E HA -0.082 4.242 4.350 -0.043 0.000 0.192 201 E C 0.916 177.476 176.600 -0.066 0.000 0.984 201 E CA 0.795 57.165 56.400 -0.049 0.000 0.806 201 E CB 0.066 29.579 29.700 -0.311 0.000 0.750 201 E HN 0.677 nan 8.360 nan 0.000 0.458 202 E N 0.441 120.587 120.200 -0.089 0.000 2.366 202 E HA 0.304 4.628 4.350 -0.043 0.000 0.266 202 E C -0.407 176.164 176.600 -0.048 0.000 1.051 202 E CA -0.143 56.206 56.400 -0.085 0.000 0.884 202 E CB 1.265 30.867 29.700 -0.164 0.000 1.006 202 E HN 0.182 nan 8.360 nan 0.000 0.417 203 A N 2.087 124.903 122.820 -0.006 0.000 2.407 203 A HA 0.177 4.471 4.320 -0.043 0.000 0.248 203 A C 0.459 177.995 177.584 -0.079 0.000 1.082 203 A CA -0.189 51.872 52.037 0.040 0.000 0.785 203 A CB 0.001 19.050 19.000 0.082 0.000 1.020 203 A HN 0.628 nan 8.150 nan 0.000 0.489 204 F N 0.725 120.758 119.950 0.137 0.000 2.259 204 F HA 0.015 4.516 4.527 -0.043 0.000 0.298 204 F C 1.306 177.109 175.800 0.005 0.000 1.088 204 F CA 1.134 59.194 58.000 0.100 0.000 1.358 204 F CB -0.149 38.962 39.000 0.186 0.000 1.040 204 F HN 0.403 nan 8.300 nan 0.000 0.505 205 L N -2.150 119.142 121.223 0.114 0.000 2.665 205 L HA 0.264 4.578 4.340 -0.043 0.000 0.201 205 L C 0.240 177.038 176.870 -0.120 0.000 1.805 205 L CA -0.845 53.972 54.840 -0.038 0.000 3.015 205 L CB -0.385 41.662 42.059 -0.021 0.000 2.866 205 L HN -0.197 nan 8.230 nan 0.000 0.765 206 H N -1.396 117.710 119.070 0.060 0.000 2.525 206 H HA 0.095 4.625 4.556 -0.042 0.000 0.340 206 H C -1.176 174.237 175.328 0.142 0.000 1.168 206 H CA -1.046 55.075 56.048 0.121 0.000 1.247 206 H CB 1.164 31.022 29.762 0.160 0.000 1.568 206 H HN 0.362 nan 8.280 nan 0.000 0.536 207 W N 2.856 124.301 121.300 0.242 0.000 2.409 207 W HA 0.116 4.752 4.660 -0.039 0.000 0.338 207 W C -0.208 176.369 176.519 0.097 0.000 1.273 207 W CA 0.697 58.127 57.345 0.142 0.000 1.299 207 W CB 0.266 29.819 29.460 0.156 0.000 1.192 207 W HN 0.487 nan 8.180 nan 0.000 0.565 208 S N 4.116 119.107 115.700 -1.182 0.000 2.596 208 S HA 0.512 4.956 4.470 -0.043 0.000 0.270 208 S C -2.337 171.280 174.600 -1.637 0.000 1.155 208 S CA -1.345 56.001 58.200 -1.423 0.000 0.827 208 S CB 2.155 65.014 63.200 -0.569 0.000 1.130 208 S HN 0.266 nan 8.310 nan 0.000 0.467 209 P HA -0.065 nan 4.420 nan 0.000 0.216 209 P C 0.782 177.836 177.300 -0.410 0.000 1.150 209 P CA 1.439 64.203 63.100 -0.560 0.000 0.837 209 P CB 0.004 31.543 31.700 -0.268 0.000 0.786 210 Q N -1.697 117.877 119.800 -0.377 0.000 2.408 210 Q HA 0.067 4.381 4.340 -0.043 0.000 0.205 210 Q C 0.276 176.079 176.000 -0.329 0.000 0.919 210 Q CA 0.552 56.188 55.803 -0.279 0.000 0.932 210 Q CB -0.206 28.436 28.738 -0.159 0.000 1.058 210 Q HN 0.151 nan 8.270 nan 0.000 0.517 211 D N 0.832 121.008 120.400 -0.374 0.000 2.458 211 D HA 0.377 4.991 4.640 -0.043 0.000 0.258 211 D C -1.130 174.967 176.300 -0.339 0.000 1.134 211 D CA -0.282 53.577 54.000 -0.235 0.000 0.915 211 D CB 0.066 40.848 40.800 -0.030 0.000 1.028 211 D HN 0.080 nan 8.370 nan 0.000 0.508 212 S N 1.311 116.625 115.700 -0.644 0.000 2.735 212 S HA 0.147 4.591 4.470 -0.043 0.000 0.276 212 S C -0.222 174.094 174.600 -0.472 0.000 0.957 212 S CA -0.852 57.148 58.200 -0.334 0.000 0.933 212 S CB -0.327 62.843 63.200 -0.051 0.000 1.182 212 S HN 0.487 nan 8.310 nan 0.000 0.459 213 L N 0.315 121.426 121.223 -0.187 0.000 3.781 213 L HA -0.281 4.033 4.340 -0.043 0.000 0.426 213 L C 0.916 177.674 176.870 -0.186 0.000 1.197 213 L CA 0.745 55.487 54.840 -0.164 0.000 0.907 213 L CB -2.343 39.623 42.059 -0.155 0.000 1.812 213 L HN 0.819 nan 8.230 nan 0.000 0.956 214 Y N 0.326 120.557 120.300 -0.114 0.000 2.114 214 Y HA -0.163 4.361 4.550 -0.043 0.000 0.284 214 Y C 2.455 178.340 175.900 -0.024 0.000 1.143 214 Y CA 2.040 60.024 58.100 -0.193 0.000 1.135 214 Y CB -0.423 37.635 38.460 -0.671 0.000 0.980 214 Y HN 0.377 nan 8.280 nan 0.000 0.499 215 G N -0.871 108.115 108.800 0.311 0.000 2.402 215 G HA2 -0.242 3.692 3.960 -0.043 0.000 0.216 215 G HA3 -0.242 3.692 3.960 -0.043 0.000 0.216 215 G C 1.809 176.881 174.900 0.287 0.000 1.162 215 G CA 1.236 46.620 45.100 0.473 0.000 0.777 215 G HN 0.481 nan 8.290 nan 0.000 0.539 216 S N 0.334 116.025 115.700 -0.015 0.000 2.395 216 S HA 0.045 4.489 4.470 -0.043 0.000 0.225 216 S C 2.213 176.680 174.600 -0.222 0.000 1.027 216 S CA 0.644 58.707 58.200 -0.227 0.000 0.965 216 S CB -0.231 62.543 63.200 -0.711 0.000 0.812 216 S HN 0.382 nan 8.310 nan 0.000 0.482 217 R N 0.317 120.686 120.500 -0.218 0.000 2.081 217 R HA -0.091 4.223 4.340 -0.043 0.000 0.235 217 R C 2.481 178.620 176.300 -0.268 0.000 1.131 217 R CA 1.700 57.645 56.100 -0.258 0.000 0.960 217 R CB -0.596 29.579 30.300 -0.208 0.000 0.856 217 R HN 0.677 nan 8.270 nan 0.000 0.436 218 H N 0.605 119.448 119.070 -0.378 0.000 2.321 218 H HA -0.116 4.414 4.556 -0.044 0.000 0.300 218 H C 1.879 176.998 175.328 -0.349 0.000 1.087 218 H CA 1.616 57.348 56.048 -0.527 0.000 1.319 218 H CB -0.129 28.873 29.762 -1.266 0.000 1.379 218 H HN 0.063 nan 8.280 nan 0.000 0.501 219 L N 0.387 121.482 121.223 -0.215 0.000 2.093 219 L HA 0.055 4.369 4.340 -0.043 0.000 0.208 219 L C 2.452 179.223 176.870 -0.166 0.000 1.085 219 L CA 1.796 56.590 54.840 -0.077 0.000 0.755 219 L CB -1.228 41.060 42.059 0.381 0.000 0.904 219 L HN 0.446 nan 8.230 nan 0.000 0.435 220 A N -0.541 122.018 122.820 -0.435 0.000 1.902 220 A HA -0.110 4.184 4.320 -0.043 0.000 0.217 220 A C 2.438 179.758 177.584 -0.441 0.000 1.181 220 A CA 1.754 53.311 52.037 -0.800 0.000 0.623 220 A CB -1.093 17.081 19.000 -1.377 0.000 0.818 220 A HN 0.527 nan 8.150 nan 0.000 0.443 221 A N -0.467 122.114 122.820 -0.399 0.000 1.930 221 A HA -0.128 4.166 4.320 -0.043 0.000 0.217 221 A C 2.128 179.550 177.584 -0.271 0.000 1.175 221 A CA 1.897 53.752 52.037 -0.303 0.000 0.627 221 A CB -0.385 18.447 19.000 -0.280 0.000 0.815 221 A HN 0.555 nan 8.150 nan 0.000 0.443 222 K N -0.822 119.371 120.400 -0.343 0.000 2.062 222 K HA -0.027 4.267 4.320 -0.043 0.000 0.205 222 K C 2.022 178.531 176.600 -0.152 0.000 1.051 222 K CA 1.448 57.573 56.287 -0.269 0.000 0.941 222 K CB -0.224 32.059 32.500 -0.362 0.000 0.719 222 K HN 0.485 nan 8.250 nan 0.000 0.440 223 M N 0.104 119.627 119.600 -0.127 0.000 2.229 223 M HA -0.074 4.380 4.480 -0.043 0.000 0.264 223 M C 2.217 178.461 176.300 -0.094 0.000 1.063 223 M CA 1.354 56.615 55.300 -0.065 0.000 1.114 223 M CB -0.090 32.524 32.600 0.024 0.000 1.387 223 M HN 0.232 nan 8.290 nan 0.000 0.420 224 A N 0.060 122.798 122.820 -0.137 0.000 2.015 224 A HA -0.092 4.202 4.320 -0.043 0.000 0.219 224 A C 2.030 179.544 177.584 -0.115 0.000 1.163 224 A CA 1.755 53.701 52.037 -0.152 0.000 0.646 224 A CB -0.554 18.349 19.000 -0.162 0.000 0.806 224 A HN 0.550 nan 8.150 nan 0.000 0.448 225 S N -1.448 114.194 115.700 -0.096 0.000 2.574 225 S HA 0.259 4.703 4.470 -0.043 0.000 0.242 225 S C 0.051 174.633 174.600 -0.030 0.000 0.982 225 S CA -0.122 58.042 58.200 -0.060 0.000 0.977 225 S CB -0.157 63.004 63.200 -0.065 0.000 0.814 225 S HN 0.158 nan 8.310 nan 0.000 0.464 226 T N 4.667 119.207 114.554 -0.023 0.000 2.791 226 T HA 0.485 4.809 4.350 -0.043 0.000 0.288 226 T C -2.915 171.823 174.700 0.065 0.000 0.999 226 T CA -1.458 60.653 62.100 0.018 0.000 0.952 226 T CB 1.520 70.397 68.868 0.015 0.000 0.938 226 T HN 0.074 nan 8.240 nan 0.000 0.444 227 P HA 0.263 nan 4.420 nan 0.000 0.269 227 P C -0.795 176.631 177.300 0.210 0.000 1.209 227 P CA -0.011 63.168 63.100 0.131 0.000 0.776 227 P CB 0.390 32.147 31.700 0.096 0.000 0.876 228 H N 1.774 120.928 119.070 0.139 0.000 3.086 228 H HA 0.364 4.894 4.556 -0.043 0.000 0.353 228 H C -2.782 172.690 175.328 0.240 0.000 1.134 228 H CA -1.802 54.337 56.048 0.151 0.000 1.248 228 H CB 1.551 31.411 29.762 0.164 0.000 1.878 228 H HN 0.210 nan 8.280 nan 0.000 0.527 229 P HA 0.189 nan 4.420 nan 0.000 0.275 229 P C -2.582 174.582 177.300 -0.228 0.000 1.266 229 P CA -1.581 61.050 63.100 -0.782 0.000 0.793 229 P CB -0.122 31.199 31.700 -0.632 0.000 1.074 230 P HA -0.010 nan 4.420 nan 0.000 0.261 230 P C 1.001 178.286 177.300 -0.025 0.000 1.173 230 P CA 2.046 65.130 63.100 -0.027 0.000 0.760 230 P CB -0.525 31.164 31.700 -0.019 0.000 0.783 231 G N 2.054 110.859 108.800 0.008 0.000 2.175 231 G HA2 -0.197 3.737 3.960 -0.043 0.000 0.244 231 G HA3 -0.197 3.737 3.960 -0.043 0.000 0.244 231 G C 0.476 175.395 174.900 0.032 0.000 0.982 231 G CA -0.060 45.049 45.100 0.015 0.000 0.641 231 G HN 0.839 nan 8.290 nan 0.000 0.527 232 A N -0.116 122.733 122.820 0.048 0.000 2.445 232 A HA 0.665 4.959 4.320 -0.043 0.000 0.242 232 A C 1.332 178.968 177.584 0.087 0.000 1.075 232 A CA 1.056 53.146 52.037 0.088 0.000 0.777 232 A CB 0.204 19.297 19.000 0.155 0.000 1.013 232 A HN 0.503 nan 8.150 nan 0.000 0.493 233 R N 1.441 121.993 120.500 0.087 0.000 2.140 233 R HA 0.110 4.424 4.340 -0.043 0.000 0.213 233 R C 1.259 177.604 176.300 0.076 0.000 1.059 233 R CA 1.004 57.146 56.100 0.069 0.000 1.000 233 R CB 0.344 30.677 30.300 0.054 0.000 0.910 233 R HN 0.772 nan 8.270 nan 0.000 0.455 234 G N 0.508 109.368 108.800 0.099 0.000 4.399 234 G HA2 0.035 3.969 3.960 -0.043 0.000 0.268 234 G HA3 0.035 3.969 3.960 -0.043 0.000 0.268 234 G C -0.218 174.771 174.900 0.149 0.000 1.038 234 G CA -0.186 44.971 45.100 0.094 0.000 0.811 234 G HN 0.210 nan 8.290 nan 0.000 0.408 235 T N -0.909 113.780 114.554 0.224 0.000 2.887 235 T HA 0.733 5.057 4.350 -0.043 0.000 0.288 235 T C 0.071 174.981 174.700 0.350 0.000 1.021 235 T CA -0.215 62.132 62.100 0.412 0.000 1.000 235 T CB 2.150 71.246 68.868 0.380 0.000 1.034 235 T HN 0.452 nan 8.240 nan 0.000 0.467 236 S N 1.488 117.308 115.700 0.200 0.000 2.766 236 S HA 0.352 4.796 4.470 -0.043 0.000 0.307 236 S C 1.078 175.732 174.600 0.089 0.000 1.121 236 S CA -0.986 57.216 58.200 0.004 0.000 0.980 236 S CB 1.358 64.397 63.200 -0.267 0.000 1.159 236 S HN 0.751 nan 8.310 nan 0.000 0.546 237 Q N -0.214 119.615 119.800 0.049 0.000 2.181 237 Q HA -0.028 4.286 4.340 -0.043 0.000 0.205 237 Q C 1.816 177.807 176.000 -0.015 0.000 0.980 237 Q CA 1.357 57.140 55.803 -0.034 0.000 0.862 237 Q CB -0.642 28.029 28.738 -0.112 0.000 0.905 237 Q HN 0.626 nan 8.270 nan 0.000 0.429 238 L N -0.575 120.598 121.223 -0.084 0.000 2.093 238 L HA -0.193 4.121 4.340 -0.043 0.000 0.208 238 L C 1.953 178.840 176.870 0.027 0.000 1.085 238 L CA 1.342 56.160 54.840 -0.037 0.000 0.755 238 L CB -0.600 41.402 42.059 -0.095 0.000 0.904 238 L HN 0.386 nan 8.230 nan 0.000 0.435 239 H N -0.776 118.357 119.070 0.106 0.000 2.421 239 H HA -0.099 4.431 4.556 -0.044 0.000 0.298 239 H C 2.212 177.657 175.328 0.197 0.000 1.087 239 H CA 0.658 56.738 56.048 0.054 0.000 1.330 239 H CB -0.063 29.659 29.762 -0.068 0.000 1.388 239 H HN 0.384 nan 8.280 nan 0.000 0.526 240 G N 0.212 109.290 108.800 0.463 0.000 2.744 240 G HA2 -0.055 3.879 3.960 -0.043 0.000 0.211 240 G HA3 -0.055 3.879 3.960 -0.043 0.000 0.211 240 G C 0.481 175.555 174.900 0.291 0.000 1.143 240 G CA -0.153 45.276 45.100 0.548 0.000 0.788 240 G HN 0.204 nan 8.290 nan 0.000 0.534 241 M N 1.375 121.085 119.600 0.183 0.000 2.193 241 M HA 0.205 4.659 4.480 -0.043 0.000 0.342 241 M C 0.367 176.721 176.300 0.091 0.000 1.413 241 M CA -0.344 55.014 55.300 0.096 0.000 1.191 241 M CB 1.288 33.918 32.600 0.050 0.000 1.633 241 M HN -0.104 nan 8.290 nan 0.000 0.458 242 D N 2.029 122.469 120.400 0.067 0.000 2.117 242 D HA 0.030 4.644 4.640 -0.043 0.000 0.197 242 D C -0.261 176.048 176.300 0.015 0.000 0.987 242 D CA 1.355 55.395 54.000 0.067 0.000 0.829 242 D CB 0.350 41.174 40.800 0.039 0.000 0.961 242 D HN 0.363 nan 8.370 nan 0.000 0.460 243 L N -0.613 120.554 121.223 -0.093 0.000 2.643 243 L HA 0.343 4.657 4.340 -0.043 0.000 0.257 243 L C -2.252 174.524 176.870 -0.156 0.000 0.922 243 L CA -0.823 53.945 54.840 -0.121 0.000 0.909 243 L CB 1.561 43.448 42.059 -0.286 0.000 1.424 243 L HN -0.167 nan 8.230 nan 0.000 0.422 244 L N 5.804 126.960 121.223 -0.110 0.000 2.276 244 L HA 0.712 5.026 4.340 -0.043 0.000 0.286 244 L C -1.205 175.604 176.870 -0.101 0.000 1.024 244 L CA -0.248 54.504 54.840 -0.147 0.000 0.826 244 L CB 1.545 43.492 42.059 -0.187 0.000 1.211 244 L HN 0.388 nan 8.230 nan 0.000 0.422 245 V N 6.597 126.435 119.914 -0.127 0.000 2.318 245 V HA 0.330 4.424 4.120 -0.043 0.000 0.271 245 V C -0.208 175.847 176.094 -0.064 0.000 1.030 245 V CA -0.463 61.772 62.300 -0.108 0.000 0.844 245 V CB 1.050 32.759 31.823 -0.190 0.000 1.015 245 V HN 0.638 nan 8.190 nan 0.000 0.460 246 L N 7.159 128.393 121.223 0.018 0.000 2.280 246 L HA 0.627 4.941 4.340 -0.043 0.000 0.287 246 L C -0.717 176.247 176.870 0.157 0.000 1.023 246 L CA -0.069 54.822 54.840 0.086 0.000 0.819 246 L CB 1.211 43.320 42.059 0.083 0.000 1.212 246 L HN 0.426 nan 8.230 nan 0.000 0.420 247 L N 5.348 126.633 121.223 0.104 0.000 2.289 247 L HA 0.650 4.963 4.340 -0.043 0.000 0.285 247 L C -0.342 176.628 176.870 0.167 0.000 1.049 247 L CA 0.109 55.014 54.840 0.107 0.000 0.804 247 L CB 1.254 43.337 42.059 0.040 0.000 1.195 247 L HN 0.589 nan 8.230 nan 0.000 0.428 248 D N 2.335 122.846 120.400 0.185 0.000 2.717 248 D HA 0.442 5.056 4.640 -0.043 0.000 0.223 248 D C -0.246 176.132 176.300 0.130 0.000 1.240 248 D CA -0.452 53.661 54.000 0.188 0.000 0.801 248 D CB 1.666 42.622 40.800 0.261 0.000 1.556 248 D HN 0.397 nan 8.370 nan 0.000 0.462 249 L N 1.470 122.761 121.223 0.113 0.000 3.634 249 L HA -0.223 4.091 4.340 -0.043 0.000 0.423 249 L C -0.352 176.563 176.870 0.074 0.000 1.253 249 L CA 0.498 55.382 54.840 0.074 0.000 0.885 249 L CB -1.789 40.241 42.059 -0.048 0.000 1.789 249 L HN 0.388 nan 8.230 nan 0.000 0.904 250 I N -0.395 120.230 120.570 0.093 0.000 2.460 250 I HA 0.600 4.744 4.170 -0.043 0.000 0.298 250 I C 1.222 177.371 176.117 0.053 0.000 0.989 250 I CA 0.627 61.985 61.300 0.097 0.000 1.173 250 I CB 1.676 39.761 38.000 0.142 0.000 1.338 250 I HN 0.288 nan 8.210 nan 0.000 0.456 251 G N 3.762 112.587 108.800 0.041 0.000 2.738 251 G HA2 -0.051 3.883 3.960 -0.043 0.000 0.195 251 G HA3 -0.051 3.883 3.960 -0.043 0.000 0.195 251 G C 0.136 175.071 174.900 0.058 0.000 1.001 251 G CA -0.024 45.106 45.100 0.050 0.000 0.759 251 G HN 0.845 nan 8.290 nan 0.000 0.494 252 A N 0.760 123.601 122.820 0.035 0.000 2.272 252 A HA 0.819 5.113 4.320 -0.043 0.000 0.275 252 A C -2.193 175.400 177.584 0.015 0.000 1.096 252 A CA -0.992 51.067 52.037 0.037 0.000 0.822 252 A CB 0.238 19.261 19.000 0.038 0.000 1.088 252 A HN 0.125 nan 8.150 nan 0.000 0.495 253 P HA 0.183 nan 4.420 nan 0.000 0.274 253 P C -0.675 176.636 177.300 0.017 0.000 1.231 253 P CA -0.174 62.948 63.100 0.036 0.000 0.790 253 P CB 0.234 31.961 31.700 0.044 0.000 0.951 254 N N -1.573 117.162 118.700 0.057 0.000 2.725 254 N HA -0.112 4.602 4.740 -0.043 0.000 0.251 254 N C -2.003 173.497 175.510 -0.016 0.000 1.031 254 N CA 0.406 53.492 53.050 0.061 0.000 0.720 254 N CB -1.818 36.681 38.487 0.020 0.000 0.930 254 N HN 0.443 nan 8.380 nan 0.000 0.543 255 P HA 0.134 nan 4.420 nan 0.000 0.271 255 P C -0.131 176.980 177.300 -0.314 0.000 1.218 255 P CA 0.325 63.228 63.100 -0.328 0.000 0.780 255 P CB 0.817 32.167 31.700 -0.584 0.000 0.901 256 T N -0.467 113.854 114.554 -0.388 0.000 2.840 256 T HA 0.566 4.890 4.350 -0.043 0.000 0.287 256 T C -0.632 173.919 174.700 -0.248 0.000 0.991 256 T CA -0.589 61.401 62.100 -0.183 0.000 0.964 256 T CB 0.141 68.992 68.868 -0.028 0.000 0.954 256 T HN 0.077 nan 8.240 nan 0.000 0.438 257 F N 4.710 124.681 119.950 0.036 0.000 2.404 257 F HA 0.500 5.001 4.527 -0.043 0.000 0.354 257 F C -2.000 173.802 175.800 0.004 0.000 1.122 257 F CA -2.390 55.627 58.000 0.029 0.000 1.080 257 F CB 1.591 40.627 39.000 0.059 0.000 1.131 257 F HN 0.377 nan 8.300 nan 0.000 0.471 258 P HA 0.087 nan 4.420 nan 0.000 0.278 258 P C -0.783 175.837 177.300 -1.134 0.000 1.258 258 P CA -0.616 61.752 63.100 -1.220 0.000 0.811 258 P CB 0.903 31.562 31.700 -1.735 0.000 1.063 259 N N 0.824 118.694 118.700 -1.383 0.000 2.602 259 N HA 0.143 4.857 4.740 -0.043 0.000 0.238 259 N C 0.384 175.448 175.510 -0.743 0.000 1.084 259 N CA -0.279 51.950 53.050 -1.368 0.000 0.952 259 N CB -0.907 36.661 38.487 -1.532 0.000 1.244 259 N HN 0.187 nan 8.380 nan 0.000 0.512 260 F N 1.584 121.198 119.950 -0.559 0.000 2.186 260 F HA 0.119 4.625 4.527 -0.035 0.000 0.299 260 F C 0.327 175.618 175.800 -0.848 0.000 1.090 260 F CA 0.749 58.278 58.000 -0.785 0.000 1.307 260 F CB 0.077 38.298 39.000 -1.299 0.000 1.019 260 F HN 0.269 nan 8.300 nan 0.000 0.489 261 F N -0.268 119.803 119.950 0.202 0.000 2.529 261 F HA 0.359 4.864 4.527 -0.037 0.000 0.320 261 F C -1.672 174.191 175.800 0.106 0.000 1.118 261 F CA -3.180 54.914 58.000 0.155 0.000 0.915 261 F CB 0.874 39.981 39.000 0.178 0.000 1.161 261 F HN -0.366 nan 8.300 nan 0.000 0.445 262 P HA -0.146 nan 4.420 nan 0.000 0.220 262 P C 0.727 178.132 177.300 0.175 0.000 1.148 262 P CA 1.379 64.574 63.100 0.158 0.000 0.803 262 P CB 0.118 31.886 31.700 0.114 0.000 0.782 263 N N -0.015 118.814 118.700 0.214 0.000 2.461 263 N HA -0.047 4.667 4.740 -0.043 0.000 0.188 263 N C 0.854 176.516 175.510 0.254 0.000 1.134 263 N CA 0.673 53.832 53.050 0.182 0.000 0.878 263 N CB -0.873 37.694 38.487 0.134 0.000 0.972 263 N HN 0.143 nan 8.380 nan 0.000 0.456 264 S N -2.963 112.931 115.700 0.325 0.000 2.780 264 S HA 0.525 4.969 4.470 -0.043 0.000 0.248 264 S C 1.523 176.352 174.600 0.382 0.000 1.036 264 S CA -0.109 58.350 58.200 0.431 0.000 1.061 264 S CB 0.115 63.592 63.200 0.462 0.000 1.037 264 S HN 0.318 nan 8.310 nan 0.000 0.584 265 A N 3.816 126.788 122.820 0.253 0.000 1.940 265 A HA -0.168 4.126 4.320 -0.043 0.000 0.219 265 A C 2.332 180.026 177.584 0.184 0.000 1.176 265 A CA 1.622 53.779 52.037 0.201 0.000 0.631 265 A CB -0.768 18.289 19.000 0.095 0.000 0.814 265 A HN 0.753 nan 8.150 nan 0.000 0.446 266 R N -1.843 118.681 120.500 0.040 0.000 2.189 266 R HA -0.139 4.175 4.340 -0.043 0.000 0.223 266 R C 1.755 177.959 176.300 -0.159 0.000 1.092 266 R CA 1.391 57.411 56.100 -0.134 0.000 0.989 266 R CB -0.535 29.562 30.300 -0.338 0.000 0.876 266 R HN 0.659 nan 8.270 nan 0.000 0.457 267 W N 0.164 121.628 121.300 0.274 0.000 2.523 267 W HA 0.108 4.741 4.660 -0.044 0.000 0.278 267 W C 1.919 178.593 176.519 0.258 0.000 1.236 267 W CA -0.362 57.201 57.345 0.362 0.000 1.306 267 W CB -0.256 29.488 29.460 0.473 0.000 1.101 267 W HN -0.028 nan 8.180 nan 0.000 0.577 268 F N 1.992 122.101 119.950 0.264 0.000 2.134 268 F HA -0.218 4.282 4.527 -0.044 0.000 0.299 268 F C 2.067 177.907 175.800 0.066 0.000 1.097 268 F CA 2.051 60.114 58.000 0.106 0.000 1.264 268 F CB -0.341 38.729 39.000 0.116 0.000 1.001 268 F HN -0.132 nan 8.300 nan 0.000 0.479 269 E N -0.316 120.038 120.200 0.256 0.000 2.153 269 E HA -0.211 4.113 4.350 -0.043 0.000 0.194 269 E C 2.233 178.852 176.600 0.030 0.000 0.988 269 E CA 0.688 57.167 56.400 0.132 0.000 0.811 269 E CB -0.106 29.660 29.700 0.109 0.000 0.746 269 E HN 0.247 nan 8.360 nan 0.000 0.466 270 R N 0.551 121.105 120.500 0.091 0.000 2.075 270 R HA -0.068 4.246 4.340 -0.043 0.000 0.232 270 R C 2.387 178.733 176.300 0.077 0.000 1.126 270 R CA 0.825 57.011 56.100 0.143 0.000 0.963 270 R CB -0.752 29.767 30.300 0.366 0.000 0.858 270 R HN 0.264 nan 8.270 nan 0.000 0.435 271 L N 0.920 122.086 121.223 -0.095 0.000 2.083 271 L HA -0.210 4.104 4.340 -0.043 0.000 0.209 271 L C 2.554 179.172 176.870 -0.420 0.000 1.083 271 L CA 1.386 55.942 54.840 -0.472 0.000 0.752 271 L CB -0.400 40.864 42.059 -1.324 0.000 0.899 271 L HN 0.235 nan 8.230 nan 0.000 0.433 272 Q N -0.410 119.196 119.800 -0.324 0.000 2.084 272 Q HA -0.186 4.128 4.340 -0.043 0.000 0.202 272 Q C 2.452 178.484 176.000 0.054 0.000 0.978 272 Q CA 1.568 57.339 55.803 -0.052 0.000 0.844 272 Q CB -0.249 28.503 28.738 0.022 0.000 0.898 272 Q HN 0.577 nan 8.270 nan 0.000 0.426 273 A N 0.863 123.700 122.820 0.029 0.000 1.898 273 A HA -0.138 4.156 4.320 -0.043 0.000 0.216 273 A C 2.033 179.682 177.584 0.109 0.000 1.181 273 A CA 0.935 53.011 52.037 0.067 0.000 0.620 273 A CB -0.522 18.497 19.000 0.032 0.000 0.819 273 A HN 0.269 nan 8.150 nan 0.000 0.442 274 I N -0.541 120.075 120.570 0.078 0.000 2.179 274 I HA -0.269 3.875 4.170 -0.043 0.000 0.242 274 I C 2.587 178.767 176.117 0.105 0.000 1.088 274 I CA 1.847 63.200 61.300 0.088 0.000 1.357 274 I CB -0.328 37.722 38.000 0.085 0.000 1.051 274 I HN 0.560 nan 8.210 nan 0.000 0.409 275 E N 0.503 120.772 120.200 0.114 0.000 2.085 275 E HA -0.349 3.975 4.350 -0.043 0.000 0.194 275 E C 2.161 178.848 176.600 0.144 0.000 0.994 275 E CA 1.827 58.314 56.400 0.146 0.000 0.801 275 E CB -0.155 29.710 29.700 0.275 0.000 0.743 275 E HN 0.568 nan 8.360 nan 0.000 0.453 276 H N -0.167 118.960 119.070 0.096 0.000 2.353 276 H HA -0.125 4.404 4.556 -0.045 0.000 0.300 276 H C 2.075 177.478 175.328 0.125 0.000 1.090 276 H CA 2.061 58.173 56.048 0.107 0.000 1.327 276 H CB 0.079 29.885 29.762 0.074 0.000 1.383 276 H HN 0.143 nan 8.280 nan 0.000 0.508 277 E N 0.373 120.702 120.200 0.215 0.000 2.072 277 E HA -0.096 4.228 4.350 -0.043 0.000 0.191 277 E C 2.279 178.914 176.600 0.059 0.000 0.985 277 E CA 1.180 57.665 56.400 0.141 0.000 0.801 277 E CB -0.335 29.441 29.700 0.126 0.000 0.750 277 E HN 0.585 nan 8.360 nan 0.000 0.452 278 L N 0.337 121.591 121.223 0.052 0.000 2.079 278 L HA -0.220 4.094 4.340 -0.043 0.000 0.210 278 L C 2.763 179.615 176.870 -0.030 0.000 1.081 278 L CA 1.671 56.517 54.840 0.011 0.000 0.752 278 L CB -0.760 41.306 42.059 0.010 0.000 0.896 278 L HN 0.393 nan 8.230 nan 0.000 0.433 279 H N 0.548 119.545 119.070 -0.122 0.000 2.293 279 H HA -0.165 4.367 4.556 -0.040 0.000 0.300 279 H C 2.002 177.274 175.328 -0.093 0.000 1.082 279 H CA 1.671 57.645 56.048 -0.124 0.000 1.308 279 H CB 0.293 29.995 29.762 -0.100 0.000 1.375 279 H HN 0.286 nan 8.280 nan 0.000 0.495 280 E N 0.848 121.007 120.200 -0.068 0.000 2.153 280 E HA -0.111 4.213 4.350 -0.043 0.000 0.194 280 E C 2.471 179.020 176.600 -0.085 0.000 0.988 280 E CA 0.439 56.792 56.400 -0.079 0.000 0.811 280 E CB -0.178 29.507 29.700 -0.025 0.000 0.746 280 E HN 0.540 nan 8.360 nan 0.000 0.466 281 L N -0.209 120.975 121.223 -0.065 0.000 2.610 281 L HA 0.076 4.390 4.340 -0.043 0.000 0.232 281 L C 1.216 178.044 176.870 -0.071 0.000 1.149 281 L CA 0.402 55.214 54.840 -0.047 0.000 0.872 281 L CB -0.323 41.725 42.059 -0.018 0.000 0.992 281 L HN 0.181 nan 8.230 nan 0.000 0.447 282 G N 0.477 109.198 108.800 -0.130 0.000 2.198 282 G HA2 -0.288 3.646 3.960 -0.043 0.000 0.260 282 G HA3 -0.288 3.646 3.960 -0.043 0.000 0.260 282 G C 0.577 175.428 174.900 -0.082 0.000 1.025 282 G CA 0.256 45.279 45.100 -0.129 0.000 0.769 282 G HN 0.389 nan 8.290 nan 0.000 0.507 283 L N -0.974 120.206 121.223 -0.072 0.000 2.607 283 L HA 0.425 4.739 4.340 -0.043 0.000 0.228 283 L C 1.261 178.116 176.870 -0.025 0.000 1.123 283 L CA 0.021 54.841 54.840 -0.033 0.000 0.890 283 L CB 0.015 42.065 42.059 -0.015 0.000 1.103 283 L HN 0.211 nan 8.230 nan 0.000 0.468 284 L N -0.186 121.005 121.223 -0.052 0.000 2.332 284 L HA 0.493 4.807 4.340 -0.043 0.000 0.269 284 L C -0.300 176.594 176.870 0.039 0.000 1.016 284 L CA -0.826 54.001 54.840 -0.022 0.000 0.809 284 L CB 1.687 43.650 42.059 -0.160 0.000 1.280 284 L HN -0.183 nan 8.230 nan 0.000 0.447 285 K N 0.614 121.073 120.400 0.100 0.000 2.244 285 K HA 0.277 4.571 4.320 -0.043 0.000 0.260 285 K C -1.003 175.695 176.600 0.164 0.000 0.951 285 K CA -0.272 56.079 56.287 0.106 0.000 0.826 285 K CB 0.939 33.490 32.500 0.084 0.000 1.108 285 K HN 0.469 nan 8.250 nan 0.000 0.433 286 D N 2.666 123.144 120.400 0.130 0.000 2.735 286 D HA -0.252 4.362 4.640 -0.043 0.000 0.235 286 D C -1.168 175.242 176.300 0.184 0.000 1.175 286 D CA 1.122 55.197 54.000 0.126 0.000 0.683 286 D CB -0.976 39.886 40.800 0.104 0.000 1.008 286 D HN 0.602 nan 8.370 nan 0.000 0.416 287 H N -0.656 118.468 119.070 0.089 0.000 2.806 287 H HA 0.560 5.091 4.556 -0.041 0.000 0.367 287 H C -0.835 174.567 175.328 0.123 0.000 1.136 287 H CA -0.173 55.928 56.048 0.088 0.000 1.178 287 H CB 1.825 31.664 29.762 0.128 0.000 1.718 287 H HN 0.133 nan 8.280 nan 0.000 0.540 288 S N 3.986 119.405 115.700 -0.468 0.000 2.599 288 S HA 0.342 4.786 4.470 -0.043 0.000 0.287 288 S C 0.950 175.185 174.600 -0.608 0.000 1.105 288 S CA -0.929 57.104 58.200 -0.279 0.000 0.899 288 S CB 1.621 64.732 63.200 -0.149 0.000 1.100 288 S HN 0.580 nan 8.310 nan 0.000 0.482 289 L N 0.784 121.690 121.223 -0.528 0.000 2.156 289 L HA 0.003 4.316 4.340 -0.043 0.000 0.208 289 L C 2.494 179.223 176.870 -0.235 0.000 1.095 289 L CA 0.998 55.595 54.840 -0.405 0.000 0.770 289 L CB -0.448 41.425 42.059 -0.310 0.000 0.914 289 L HN 0.718 nan 8.230 nan 0.000 0.439 290 E N 0.428 120.518 120.200 -0.183 0.000 2.153 290 E HA -0.139 4.185 4.350 -0.043 0.000 0.194 290 E C 1.753 178.263 176.600 -0.151 0.000 0.988 290 E CA 1.276 57.599 56.400 -0.127 0.000 0.811 290 E CB -0.165 29.478 29.700 -0.094 0.000 0.746 290 E HN 0.462 nan 8.360 nan 0.000 0.466 291 G N 2.018 110.683 108.800 -0.225 0.000 3.702 291 G HA2 0.048 3.982 3.960 -0.043 0.000 0.288 291 G HA3 0.048 3.982 3.960 -0.043 0.000 0.288 291 G C 0.444 175.134 174.900 -0.349 0.000 1.193 291 G CA -0.545 44.421 45.100 -0.224 0.000 0.952 291 G HN 0.076 nan 8.290 nan 0.000 0.544 292 R N -1.298 119.005 120.500 -0.327 0.000 2.774 292 R HA 0.164 4.478 4.340 -0.043 0.000 0.269 292 R C 0.118 176.312 176.300 -0.176 0.000 1.068 292 R CA -0.149 55.742 56.100 -0.349 0.000 1.180 292 R CB 0.469 30.706 30.300 -0.105 0.000 1.077 292 R HN 0.104 nan 8.270 nan 0.000 0.513 293 Y N -0.147 120.197 120.300 0.074 0.000 2.397 293 Y HA 0.177 4.700 4.550 -0.045 0.000 0.292 293 Y C 0.404 176.188 175.900 -0.194 0.000 1.115 293 Y CA -0.041 57.998 58.100 -0.101 0.000 1.208 293 Y CB 0.057 38.419 38.460 -0.164 0.000 1.046 293 Y HN 0.335 nan 8.280 nan 0.000 0.552 294 F N 2.240 122.416 119.950 0.376 0.000 2.303 294 F HA 0.369 4.870 4.527 -0.044 0.000 0.368 294 F C 0.154 176.164 175.800 0.350 0.000 1.105 294 F CA -1.189 56.982 58.000 0.286 0.000 1.153 294 F CB 0.240 39.141 39.000 -0.165 0.000 1.362 294 F HN -0.081 nan 8.300 nan 0.000 0.511 295 Q N 1.217 121.376 119.800 0.599 0.000 2.204 295 Q HA 0.363 4.677 4.340 -0.043 0.000 0.254 295 Q C -0.642 175.689 176.000 0.552 0.000 0.981 295 Q CA -1.184 54.906 55.803 0.478 0.000 0.897 295 Q CB 1.338 30.275 28.738 0.331 0.000 1.273 295 Q HN 0.423 nan 8.270 nan 0.000 0.464 296 N N 1.683 120.602 118.700 0.364 0.000 2.448 296 N HA 0.252 4.966 4.740 -0.043 0.000 0.250 296 N C -1.416 174.261 175.510 0.279 0.000 1.136 296 N CA -0.060 53.147 53.050 0.262 0.000 0.953 296 N CB -0.105 38.483 38.487 0.169 0.000 1.251 296 N HN 0.443 nan 8.380 nan 0.000 0.502 297 Y N -1.007 119.256 120.300 -0.062 0.000 2.452 297 Y HA 0.410 4.944 4.550 -0.027 0.000 0.323 297 Y C -1.059 174.711 175.900 -0.217 0.000 1.244 297 Y CA -1.544 56.490 58.100 -0.109 0.000 1.158 297 Y CB -0.045 38.372 38.460 -0.073 0.000 1.332 297 Y HN 0.306 nan 8.280 nan 0.000 0.456 298 S N 2.468 118.002 115.700 -0.276 0.000 2.758 298 S HA 0.785 5.229 4.470 -0.043 0.000 0.292 298 S C -1.522 172.902 174.600 -0.293 0.000 1.131 298 S CA -0.650 57.311 58.200 -0.399 0.000 0.997 298 S CB 2.281 65.346 63.200 -0.225 0.000 1.111 298 S HN 1.180 nan 8.310 nan 0.000 0.552 299 Y N -0.561 119.489 120.300 -0.416 0.000 2.307 299 Y HA 0.548 5.070 4.550 -0.046 0.000 0.323 299 Y C 0.551 176.398 175.900 -0.088 0.000 1.100 299 Y CA -0.534 57.417 58.100 -0.248 0.000 1.140 299 Y CB 1.089 39.310 38.460 -0.397 0.000 1.159 299 Y HN 0.793 nan 8.280 nan 0.000 0.436 300 G N 3.113 111.797 108.800 -0.193 0.000 2.551 300 G HA2 0.149 4.083 3.960 -0.043 0.000 0.216 300 G HA3 0.149 4.083 3.960 -0.043 0.000 0.216 300 G C 0.782 175.659 174.900 -0.039 0.000 1.137 300 G CA 0.361 45.414 45.100 -0.079 0.000 0.798 300 G HN 0.932 nan 8.290 nan 0.000 0.536 301 G N -0.546 108.110 108.800 -0.239 0.000 2.683 301 G HA2 0.368 4.302 3.960 -0.043 0.000 0.260 301 G HA3 0.368 4.302 3.960 -0.043 0.000 0.260 301 G C -0.670 174.389 174.900 0.266 0.000 1.238 301 G CA -0.206 44.865 45.100 -0.048 0.000 0.934 301 G HN 0.181 nan 8.290 nan 0.000 0.534 302 V N 0.446 120.480 119.914 0.200 0.000 2.435 302 V HA 0.392 4.486 4.120 -0.043 0.000 0.290 302 V C 0.096 176.290 176.094 0.167 0.000 1.030 302 V CA -0.400 62.015 62.300 0.192 0.000 0.881 302 V CB 1.458 33.331 31.823 0.084 0.000 0.983 302 V HN 0.478 nan 8.190 nan 0.000 0.445 303 I N 4.174 124.840 120.570 0.161 0.000 2.378 303 I HA 0.338 4.482 4.170 -0.043 0.000 0.291 303 I C -0.169 176.043 176.117 0.158 0.000 0.992 303 I CA -0.699 60.676 61.300 0.125 0.000 1.154 303 I CB 1.764 39.809 38.000 0.076 0.000 1.315 303 I HN 0.491 nan 8.210 nan 0.000 0.448 304 Q N 5.320 125.125 119.800 0.008 0.000 2.293 304 Q HA 0.280 4.594 4.340 -0.043 0.000 0.263 304 Q C -0.881 175.191 176.000 0.120 0.000 1.002 304 Q CA 0.424 56.201 55.803 -0.042 0.000 0.910 304 Q CB 1.447 29.979 28.738 -0.343 0.000 1.185 304 Q HN 0.507 nan 8.270 nan 0.000 0.401 305 D N 0.351 120.820 120.400 0.115 0.000 2.713 305 D HA 0.097 4.711 4.640 -0.043 0.000 0.306 305 D C -0.302 175.991 176.300 -0.012 0.000 1.299 305 D CA -0.463 53.629 54.000 0.153 0.000 0.823 305 D CB 1.106 42.105 40.800 0.331 0.000 1.353 305 D HN 0.171 nan 8.370 nan 0.000 0.447 306 D N -0.624 119.760 120.400 -0.027 0.000 2.354 306 D HA -0.150 4.464 4.640 -0.043 0.000 0.216 306 D C 1.568 177.783 176.300 -0.142 0.000 0.970 306 D CA 0.871 54.726 54.000 -0.242 0.000 0.905 306 D CB -0.075 40.435 40.800 -0.483 0.000 0.903 306 D HN 0.445 nan 8.370 nan 0.000 0.508 307 H N -0.196 118.756 119.070 -0.196 0.000 2.502 307 H HA 0.012 4.543 4.556 -0.043 0.000 0.283 307 H C 2.075 177.378 175.328 -0.040 0.000 1.015 307 H CA 0.055 56.035 56.048 -0.113 0.000 1.298 307 H CB -0.303 29.272 29.762 -0.312 0.000 1.411 307 H HN 0.068 nan 8.280 nan 0.000 0.556 308 I N 2.019 122.104 120.570 -0.808 0.000 2.151 308 I HA -0.159 3.985 4.170 -0.043 0.000 0.243 308 I C -0.520 175.419 176.117 -0.297 0.000 1.080 308 I CA 1.156 62.108 61.300 -0.580 0.000 1.339 308 I CB -1.981 35.759 38.000 -0.434 0.000 1.039 308 I HN 0.264 nan 8.210 nan 0.000 0.409 309 P HA -0.107 nan 4.420 nan 0.000 0.223 309 P C 1.743 178.779 177.300 -0.439 0.000 1.151 309 P CA 1.367 64.249 63.100 -0.364 0.000 0.787 309 P CB -0.094 31.323 31.700 -0.471 0.000 0.788 310 F N -1.211 118.635 119.950 -0.175 0.000 2.179 310 F HA 0.016 4.517 4.527 -0.044 0.000 0.292 310 F C 2.210 177.930 175.800 -0.134 0.000 1.089 310 F CA 0.506 58.433 58.000 -0.122 0.000 1.295 310 F CB -1.283 37.671 39.000 -0.077 0.000 1.041 310 F HN -0.209 nan 8.300 nan 0.000 0.487 311 L N 0.781 121.998 121.223 -0.010 0.000 2.042 311 L HA -0.151 4.163 4.340 -0.043 0.000 0.210 311 L C 2.117 178.921 176.870 -0.110 0.000 1.076 311 L CA 1.833 56.600 54.840 -0.122 0.000 0.749 311 L CB -0.478 41.438 42.059 -0.238 0.000 0.893 311 L HN -0.001 nan 8.230 nan 0.000 0.432 312 R N -0.852 119.574 120.500 -0.123 0.000 2.323 312 R HA 0.051 4.365 4.340 -0.043 0.000 0.198 312 R C 1.313 177.561 176.300 -0.087 0.000 0.988 312 R CA 0.392 56.432 56.100 -0.101 0.000 1.041 312 R CB -0.096 30.139 30.300 -0.108 0.000 0.926 312 R HN 0.380 nan 8.270 nan 0.000 0.476 313 R N -0.565 119.882 120.500 -0.088 0.000 2.509 313 R HA 0.149 4.463 4.340 -0.043 0.000 0.300 313 R C 0.467 176.758 176.300 -0.015 0.000 0.985 313 R CA 0.429 56.488 56.100 -0.067 0.000 1.092 313 R CB 1.310 31.542 30.300 -0.114 0.000 1.237 313 R HN 0.290 nan 8.270 nan 0.000 0.546 314 G N 0.916 109.709 108.800 -0.012 0.000 2.131 314 G HA2 -0.228 3.706 3.960 -0.043 0.000 0.223 314 G HA3 -0.228 3.706 3.960 -0.043 0.000 0.223 314 G C 0.038 174.958 174.900 0.034 0.000 0.990 314 G CA -0.216 44.891 45.100 0.011 0.000 0.671 314 G HN 0.112 nan 8.290 nan 0.000 0.521 315 V N 1.692 121.632 119.914 0.043 0.000 2.498 315 V HA 0.426 4.520 4.120 -0.043 0.000 0.279 315 V C -1.449 174.656 176.094 0.019 0.000 1.048 315 V CA -1.412 60.928 62.300 0.067 0.000 0.967 315 V CB 1.431 33.339 31.823 0.141 0.000 0.988 315 V HN 0.135 nan 8.190 nan 0.000 0.473 316 P HA 0.244 nan 4.420 nan 0.000 0.271 316 P C -0.900 176.412 177.300 0.020 0.000 1.216 316 P CA 0.047 63.172 63.100 0.043 0.000 0.771 316 P CB 0.707 32.481 31.700 0.124 0.000 0.864 317 V N 4.446 124.358 119.914 -0.004 0.000 2.656 317 V HA 0.344 4.437 4.120 -0.043 0.000 0.307 317 V C -0.463 175.777 176.094 0.243 0.000 1.051 317 V CA -0.678 61.642 62.300 0.034 0.000 0.893 317 V CB 2.068 33.830 31.823 -0.102 0.000 0.999 317 V HN 0.312 nan 8.190 nan 0.000 0.426 318 L N 4.431 125.778 121.223 0.206 0.000 2.295 318 L HA 0.485 4.799 4.340 -0.043 0.000 0.281 318 L C -0.288 176.745 176.870 0.272 0.000 1.018 318 L CA 0.029 55.039 54.840 0.283 0.000 0.841 318 L CB 0.708 42.843 42.059 0.126 0.000 1.218 318 L HN 0.760 nan 8.230 nan 0.000 0.424 319 H N 6.179 125.395 119.070 0.243 0.000 2.685 319 H HA 0.338 4.869 4.556 -0.042 0.000 0.286 319 H C -0.727 174.737 175.328 0.226 0.000 1.102 319 H CA -0.747 55.339 56.048 0.062 0.000 1.254 319 H CB 0.751 30.325 29.762 -0.313 0.000 1.397 319 H HN 0.575 nan 8.280 nan 0.000 0.473 320 L N 8.303 129.663 121.223 0.228 0.000 2.422 320 L HA 0.272 4.586 4.340 -0.043 0.000 0.256 320 L C -0.300 176.734 176.870 0.274 0.000 1.202 320 L CA 0.057 54.974 54.840 0.128 0.000 1.119 320 L CB -0.201 41.770 42.059 -0.147 0.000 1.383 320 L HN 0.567 nan 8.230 nan 0.000 0.411 321 I N 3.664 124.401 120.570 0.278 0.000 2.582 321 I HA 0.555 4.699 4.170 -0.043 0.000 0.292 321 I C -2.375 173.857 176.117 0.190 0.000 1.066 321 I CA -2.158 59.204 61.300 0.103 0.000 1.053 321 I CB 3.309 41.042 38.000 -0.444 0.000 1.241 321 I HN 0.134 nan 8.210 nan 0.000 0.421 322 P HA 0.206 nan 4.420 nan 0.000 0.279 322 P C -1.338 175.945 177.300 -0.028 0.000 1.252 322 P CA -0.457 62.463 63.100 -0.301 0.000 0.811 322 P CB 1.474 32.869 31.700 -0.508 0.000 1.035 323 S N 1.263 116.914 115.700 -0.083 0.000 2.736 323 S HA 0.525 4.969 4.470 -0.043 0.000 0.285 323 S C -2.706 171.874 174.600 -0.034 0.000 1.163 323 S CA -1.622 56.540 58.200 -0.064 0.000 1.025 323 S CB 0.650 63.767 63.200 -0.138 0.000 1.030 323 S HN 0.248 nan 8.310 nan 0.000 0.486 324 P HA 0.317 nan 4.420 nan 0.000 0.274 324 P C -0.378 176.908 177.300 -0.025 0.000 1.246 324 P CA -0.489 62.523 63.100 -0.146 0.000 0.795 324 P CB 0.270 31.886 31.700 -0.140 0.000 1.006 325 F N -0.223 119.591 119.950 -0.227 0.000 2.490 325 F HA 0.223 4.726 4.527 -0.040 0.000 0.336 325 F C -1.323 174.417 175.800 -0.101 0.000 1.178 325 F CA -2.221 55.644 58.000 -0.225 0.000 1.301 325 F CB -2.004 36.707 39.000 -0.482 0.000 1.175 325 F HN 0.176 nan 8.300 nan 0.000 0.593 326 P HA -0.007 nan 4.420 nan 0.000 0.266 326 P C 0.502 177.916 177.300 0.190 0.000 1.193 326 P CA 0.314 63.502 63.100 0.146 0.000 0.770 326 P CB 0.439 32.239 31.700 0.166 0.000 0.836 327 E N 1.084 121.363 120.200 0.132 0.000 2.204 327 E HA -0.133 4.191 4.350 -0.043 0.000 0.195 327 E C 1.379 178.092 176.600 0.188 0.000 0.990 327 E CA 1.188 57.668 56.400 0.133 0.000 0.821 327 E CB -0.187 29.563 29.700 0.084 0.000 0.750 327 E HN 0.368 nan 8.360 nan 0.000 0.477 328 V N -1.717 118.313 119.914 0.195 0.000 3.573 328 V HA 0.003 4.097 4.120 -0.043 0.000 0.270 328 V C 0.519 176.794 176.094 0.303 0.000 1.221 328 V CA -0.412 62.011 62.300 0.204 0.000 1.163 328 V CB -1.399 30.517 31.823 0.154 0.000 0.847 328 V HN 0.238 nan 8.190 nan 0.000 0.468 329 W N 2.840 124.228 121.300 0.147 0.000 2.476 329 W HA 0.083 4.721 4.660 -0.037 0.000 0.338 329 W C 1.067 177.742 176.519 0.260 0.000 1.328 329 W CA 1.203 58.651 57.345 0.171 0.000 1.300 329 W CB -0.872 28.657 29.460 0.115 0.000 1.252 329 W HN 0.605 nan 8.180 nan 0.000 0.568 330 H N 2.199 121.109 119.070 -0.266 0.000 2.820 330 H HA -0.233 4.298 4.556 -0.042 0.000 0.295 330 H C 0.448 175.587 175.328 -0.314 0.000 1.187 330 H CA 0.759 56.522 56.048 -0.475 0.000 1.144 330 H CB -1.616 27.542 29.762 -1.008 0.000 1.354 330 H HN 0.484 nan 8.280 nan 0.000 0.395 331 T N -3.611 110.989 114.554 0.077 0.000 2.926 331 T HA 0.437 4.761 4.350 -0.043 0.000 0.289 331 T C 1.307 176.074 174.700 0.112 0.000 1.054 331 T CA -1.158 60.905 62.100 -0.062 0.000 1.015 331 T CB 1.647 70.516 68.868 0.002 0.000 1.167 331 T HN 0.005 nan 8.240 nan 0.000 0.526 332 M N 0.770 120.358 119.600 -0.021 0.000 2.446 332 M HA -0.005 4.449 4.480 -0.043 0.000 0.263 332 M C 0.662 177.002 176.300 0.066 0.000 1.066 332 M CA 0.922 56.270 55.300 0.079 0.000 1.087 332 M CB -1.185 31.445 32.600 0.050 0.000 1.406 332 M HN 0.640 nan 8.290 nan 0.000 0.459 333 D N 0.383 120.822 120.400 0.064 0.000 2.363 333 D HA -0.046 4.568 4.640 -0.043 0.000 0.226 333 D C 0.264 176.598 176.300 0.057 0.000 1.020 333 D CA 0.458 54.493 54.000 0.059 0.000 0.892 333 D CB -0.165 40.673 40.800 0.065 0.000 0.900 333 D HN 0.242 nan 8.370 nan 0.000 0.531 334 D N 1.581 122.017 120.400 0.060 0.000 2.551 334 D HA 0.020 4.634 4.640 -0.043 0.000 0.223 334 D C -0.200 176.041 176.300 -0.099 0.000 1.144 334 D CA -0.240 53.772 54.000 0.019 0.000 1.025 334 D CB -0.509 40.328 40.800 0.061 0.000 1.085 334 D HN 0.099 nan 8.370 nan 0.000 0.506 335 N N -0.245 118.432 118.700 -0.038 0.000 3.038 335 N HA 0.154 4.868 4.740 -0.043 0.000 0.307 335 N C 0.839 176.349 175.510 0.001 0.000 1.441 335 N CA -0.769 52.250 53.050 -0.051 0.000 0.772 335 N CB 0.587 39.059 38.487 -0.025 0.000 1.651 335 N HN -0.001 nan 8.380 nan 0.000 0.593 336 E N -0.356 119.854 120.200 0.016 0.000 2.085 336 E HA -0.276 4.048 4.350 -0.043 0.000 0.194 336 E C 1.113 177.813 176.600 0.168 0.000 0.994 336 E CA 1.265 57.724 56.400 0.099 0.000 0.801 336 E CB 0.000 29.772 29.700 0.119 0.000 0.743 336 E HN 0.724 nan 8.360 nan 0.000 0.453 337 E N -0.013 120.252 120.200 0.108 0.000 2.160 337 E HA -0.196 4.128 4.350 -0.043 0.000 0.195 337 E C 1.275 177.932 176.600 0.095 0.000 0.991 337 E CA 0.979 57.436 56.400 0.096 0.000 0.810 337 E CB 0.055 29.793 29.700 0.062 0.000 0.742 337 E HN 0.219 nan 8.360 nan 0.000 0.466 338 N N 0.245 118.999 118.700 0.090 0.000 2.398 338 N HA 0.066 4.780 4.740 -0.043 0.000 0.188 338 N C 0.015 175.589 175.510 0.107 0.000 1.122 338 N CA 0.187 53.288 53.050 0.085 0.000 0.866 338 N CB 0.247 38.777 38.487 0.071 0.000 0.970 338 N HN 0.168 nan 8.380 nan 0.000 0.462 339 L N 0.505 121.822 121.223 0.156 0.000 2.436 339 L HA 0.154 4.468 4.340 -0.043 0.000 0.265 339 L C 0.570 177.568 176.870 0.213 0.000 1.168 339 L CA -0.199 54.765 54.840 0.207 0.000 0.815 339 L CB 0.572 42.828 42.059 0.329 0.000 1.109 339 L HN -0.099 nan 8.230 nan 0.000 0.462 340 D N 1.888 122.400 120.400 0.187 0.000 2.473 340 D HA 0.045 4.659 4.640 -0.043 0.000 0.226 340 D C 0.747 177.150 176.300 0.173 0.000 1.089 340 D CA -0.190 53.891 54.000 0.136 0.000 0.883 340 D CB 1.163 42.020 40.800 0.096 0.000 1.029 340 D HN 0.618 nan 8.370 nan 0.000 0.517 341 E N 1.990 122.259 120.200 0.115 0.000 2.070 341 E HA -0.251 4.073 4.350 -0.043 0.000 0.197 341 E C 1.474 178.141 176.600 0.111 0.000 1.004 341 E CA 1.775 58.219 56.400 0.073 0.000 0.805 341 E CB 0.281 29.832 29.700 -0.249 0.000 0.744 341 E HN 0.486 nan 8.360 nan 0.000 0.451 342 S N -0.752 114.996 115.700 0.080 0.000 2.423 342 S HA -0.097 4.347 4.470 -0.043 0.000 0.231 342 S C 2.030 176.726 174.600 0.161 0.000 1.014 342 S CA 1.420 59.686 58.200 0.110 0.000 0.965 342 S CB -0.386 62.875 63.200 0.102 0.000 0.785 342 S HN 0.196 nan 8.310 nan 0.000 0.495 343 T N 2.677 117.323 114.554 0.154 0.000 2.812 343 T HA 0.182 4.506 4.350 -0.043 0.000 0.264 343 T C 1.688 176.430 174.700 0.071 0.000 1.042 343 T CA 1.321 63.495 62.100 0.125 0.000 1.140 343 T CB -0.423 68.464 68.868 0.031 0.000 0.870 343 T HN 0.404 nan 8.240 nan 0.000 0.445 344 I N 1.236 121.876 120.570 0.117 0.000 2.226 344 I HA -0.161 3.983 4.170 -0.043 0.000 0.245 344 I C 2.493 178.694 176.117 0.141 0.000 1.100 344 I CA 1.279 62.656 61.300 0.129 0.000 1.374 344 I CB -0.338 37.786 38.000 0.206 0.000 1.057 344 I HN 0.168 nan 8.210 nan 0.000 0.413 345 D N 1.148 121.646 120.400 0.162 0.000 2.104 345 D HA -0.207 4.407 4.640 -0.043 0.000 0.194 345 D C 1.909 178.291 176.300 0.137 0.000 0.994 345 D CA 1.537 55.623 54.000 0.142 0.000 0.830 345 D CB -0.122 40.753 40.800 0.125 0.000 0.959 345 D HN 0.160 nan 8.370 nan 0.000 0.452 346 N N -0.113 118.687 118.700 0.167 0.000 2.069 346 N HA -0.125 4.589 4.740 -0.043 0.000 0.191 346 N C 2.015 177.650 175.510 0.207 0.000 1.031 346 N CA 0.651 53.823 53.050 0.203 0.000 0.852 346 N CB -0.456 38.248 38.487 0.361 0.000 1.018 346 N HN 0.316 nan 8.380 nan 0.000 0.423 347 L N 0.773 122.100 121.223 0.173 0.000 2.141 347 L HA -0.092 4.222 4.340 -0.043 0.000 0.209 347 L C 1.792 178.734 176.870 0.120 0.000 1.094 347 L CA 0.689 55.620 54.840 0.152 0.000 0.763 347 L CB -0.337 41.764 42.059 0.070 0.000 0.908 347 L HN 0.126 nan 8.230 nan 0.000 0.437 348 N N 0.454 119.218 118.700 0.108 0.000 2.120 348 N HA -0.159 4.555 4.740 -0.043 0.000 0.188 348 N C 1.760 177.328 175.510 0.097 0.000 1.024 348 N CA 1.228 54.335 53.050 0.094 0.000 0.852 348 N CB -0.059 38.486 38.487 0.096 0.000 1.003 348 N HN 0.339 nan 8.380 nan 0.000 0.424 349 K N 0.466 120.928 120.400 0.105 0.000 2.057 349 K HA 0.012 4.306 4.320 -0.043 0.000 0.207 349 K C 2.087 178.750 176.600 0.105 0.000 1.049 349 K CA 0.805 57.150 56.287 0.096 0.000 0.931 349 K CB -0.092 32.459 32.500 0.085 0.000 0.714 349 K HN 0.142 nan 8.250 nan 0.000 0.440 350 I N 0.825 121.471 120.570 0.125 0.000 2.252 350 I HA -0.258 3.886 4.170 -0.043 0.000 0.245 350 I C 2.284 178.472 176.117 0.119 0.000 1.102 350 I CA 0.677 62.052 61.300 0.126 0.000 1.385 350 I CB -0.143 37.965 38.000 0.179 0.000 1.064 350 I HN 0.095 nan 8.210 nan 0.000 0.414 351 L N 0.459 121.740 121.223 0.097 0.000 2.046 351 L HA -0.231 4.083 4.340 -0.043 0.000 0.208 351 L C 2.469 179.433 176.870 0.156 0.000 1.077 351 L CA 1.863 56.756 54.840 0.088 0.000 0.747 351 L CB -0.573 41.508 42.059 0.037 0.000 0.896 351 L HN 0.225 nan 8.230 nan 0.000 0.432 352 Q N -1.407 118.468 119.800 0.124 0.000 2.079 352 Q HA -0.157 4.157 4.340 -0.043 0.000 0.200 352 Q C 2.191 178.267 176.000 0.126 0.000 0.974 352 Q CA 1.767 57.642 55.803 0.119 0.000 0.840 352 Q CB -0.203 28.593 28.738 0.096 0.000 0.898 352 Q HN 0.441 nan 8.270 nan 0.000 0.430 353 V N 0.563 120.552 119.914 0.125 0.000 2.343 353 V HA -0.254 3.840 4.120 -0.043 0.000 0.247 353 V C 1.891 178.061 176.094 0.128 0.000 1.051 353 V CA 1.797 64.162 62.300 0.109 0.000 1.036 353 V CB -0.590 31.291 31.823 0.097 0.000 0.654 353 V HN 0.342 nan 8.190 nan 0.000 0.451 354 F N 0.518 120.496 119.950 0.046 0.000 2.126 354 F HA -0.202 4.300 4.527 -0.043 0.000 0.299 354 F C 2.189 178.049 175.800 0.099 0.000 1.096 354 F CA 1.907 59.947 58.000 0.067 0.000 1.255 354 F CB -0.204 38.799 39.000 0.004 0.000 0.997 354 F HN -0.040 nan 8.300 nan 0.000 0.479 355 V N 0.601 120.648 119.914 0.222 0.000 2.379 355 V HA -0.277 3.817 4.120 -0.043 0.000 0.245 355 V C 2.410 178.554 176.094 0.082 0.000 1.044 355 V CA 1.850 64.240 62.300 0.150 0.000 1.036 355 V CB -0.607 31.315 31.823 0.166 0.000 0.664 355 V HN 0.362 nan 8.190 nan 0.000 0.453 356 L N -0.330 120.939 121.223 0.077 0.000 2.046 356 L HA -0.191 4.123 4.340 -0.043 0.000 0.208 356 L C 2.572 179.473 176.870 0.051 0.000 1.077 356 L CA 1.707 56.586 54.840 0.064 0.000 0.747 356 L CB -0.655 41.437 42.059 0.054 0.000 0.896 356 L HN 0.392 nan 8.230 nan 0.000 0.432 357 E N -0.834 119.368 120.200 0.004 0.000 2.106 357 E HA -0.256 4.068 4.350 -0.043 0.000 0.192 357 E C 2.041 178.656 176.600 0.025 0.000 0.984 357 E CA 1.300 57.686 56.400 -0.022 0.000 0.806 357 E CB -0.159 29.505 29.700 -0.059 0.000 0.750 357 E HN 0.449 nan 8.360 nan 0.000 0.458 358 Y N 1.014 121.219 120.300 -0.159 0.000 2.200 358 Y HA -0.118 4.406 4.550 -0.044 0.000 0.290 358 Y C 1.854 177.855 175.900 0.168 0.000 1.137 358 Y CA 1.199 59.243 58.100 -0.094 0.000 1.163 358 Y CB 0.153 38.347 38.460 -0.444 0.000 0.988 358 Y HN -0.059 nan 8.280 nan 0.000 0.518 359 L N -0.798 120.572 121.223 0.245 0.000 2.591 359 L HA -0.028 4.286 4.340 -0.043 0.000 0.228 359 L C -0.060 176.926 176.870 0.194 0.000 1.133 359 L CA 0.384 55.323 54.840 0.164 0.000 0.880 359 L CB -0.518 41.605 42.059 0.105 0.000 1.033 359 L HN 0.306 nan 8.230 nan 0.000 0.450 360 H N -0.949 118.129 119.070 0.014 0.000 2.826 360 H HA -0.125 4.404 4.556 -0.044 0.000 0.306 360 H C -0.276 175.051 175.328 -0.003 0.000 1.235 360 H CA 0.360 56.404 56.048 -0.006 0.000 1.150 360 H CB -2.095 27.665 29.762 -0.002 0.000 1.409 360 H HN 0.219 nan 8.280 nan 0.000 0.420 361 L N 0.000 121.285 121.223 0.103 0.000 2.949 361 L HA 0.000 4.314 4.340 -0.043 0.000 0.249 361 L CA 0.000 54.874 54.840 0.057 0.000 0.813 361 L CB 0.000 42.088 42.059 0.048 0.000 0.961 361 L HN 0.000 nan 8.230 nan 0.000 0.502