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 1u2o_1_A DATA FIRST_RESID 65 DATA SEQUENCE GSHMLREKSE KFAFQAEVNR MMKLIINSLY KNKEIFLREL ISNASDALDK DATA SEQUENCE IRLISLTDEN ALAGNEELTV KIKCDKEKNL LHVTDTGVGM TREELVKNLG DATA SEQUENCE TIXXXGTSEF LNKMTEAQEX XXSTSELIGQ FGVGFYSAFL VADKVIVTSK DATA SEQUENCE HNNDTQHIWE SDSNEFSVIA DPRGNTLGRG TTITLVLKEE ASDYLELDTI DATA SEQUENCE KNLVKKYSQF INFPIYVWSS KTXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXKTVWDWE LMN 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 65 G HA2 0.000 nan 3.960 nan 0.000 0.244 65 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 65 G C 0.000 174.914 174.900 0.024 0.000 0.946 65 G CA 0.000 45.142 45.100 0.070 0.000 0.502 66 S N -1.170 114.546 115.700 0.027 0.000 2.575 66 S HA 0.152 4.622 4.470 -0.000 0.000 0.237 66 S C 1.283 175.864 174.600 -0.031 0.000 0.975 66 S CA 0.755 58.941 58.200 -0.022 0.000 0.960 66 S CB -0.381 62.814 63.200 -0.008 0.000 0.822 66 S HN 1.091 nan 8.310 nan 0.000 0.472 67 H N 0.800 119.863 119.070 -0.012 0.000 2.343 67 H HA 0.224 4.780 4.556 -0.000 0.000 0.303 67 H C 1.960 177.275 175.328 -0.022 0.000 1.068 67 H CA 1.218 57.257 56.048 -0.016 0.000 1.359 67 H CB -0.454 29.300 29.762 -0.012 0.000 1.402 67 H HN 0.366 nan 8.280 nan 0.000 0.515 68 M N -0.288 118.591 119.600 -1.202 0.000 2.149 68 M HA -0.105 4.375 4.480 -0.000 0.000 0.261 68 M C 1.661 177.790 176.300 -0.285 0.000 1.064 68 M CA 1.493 56.372 55.300 -0.701 0.000 1.102 68 M CB 0.001 32.223 32.600 -0.630 0.000 1.369 68 M HN 0.435 nan 8.290 nan 0.000 0.408 69 L N -0.091 120.996 121.223 -0.226 0.000 2.162 69 L HA -0.002 4.338 4.340 -0.000 0.000 0.205 69 L C 2.220 179.033 176.870 -0.095 0.000 1.086 69 L CA 1.587 56.349 54.840 -0.130 0.000 0.778 69 L CB -0.512 41.487 42.059 -0.100 0.000 0.928 69 L HN 0.183 nan 8.230 nan 0.000 0.446 70 R N -0.066 120.386 120.500 -0.080 0.000 2.148 70 R HA -0.107 4.233 4.340 -0.000 0.000 0.227 70 R C 1.271 177.544 176.300 -0.044 0.000 1.103 70 R CA 1.414 57.486 56.100 -0.046 0.000 0.983 70 R CB -0.080 30.208 30.300 -0.020 0.000 0.874 70 R HN 0.608 nan 8.270 nan 0.000 0.451 71 E N -0.105 120.065 120.200 -0.051 0.000 2.501 71 E HA 0.122 4.472 4.350 -0.000 0.000 0.200 71 E C 0.099 176.645 176.600 -0.089 0.000 1.016 71 E CA 0.362 56.732 56.400 -0.049 0.000 0.921 71 E CB 0.397 30.090 29.700 -0.011 0.000 1.034 71 E HN 0.054 nan 8.360 nan 0.000 0.468 72 K N 1.162 121.498 120.400 -0.107 0.000 3.016 72 K HA -0.242 4.078 4.320 -0.000 0.000 0.262 72 K C 1.034 177.511 176.600 -0.206 0.000 1.043 72 K CA 1.279 57.481 56.287 -0.142 0.000 0.761 72 K CB -3.243 29.175 32.500 -0.136 0.000 1.230 72 K HN 0.646 nan 8.250 nan 0.000 0.485 73 S N -1.210 114.381 115.700 -0.182 0.000 2.595 73 S HA -0.052 4.418 4.470 -0.000 0.000 0.235 73 S C 1.310 175.726 174.600 -0.307 0.000 0.974 73 S CA 1.053 59.120 58.200 -0.223 0.000 0.942 73 S CB 0.071 63.216 63.200 -0.091 0.000 0.766 73 S HN 0.821 nan 8.310 nan 0.000 0.536 74 E N 0.493 120.544 120.200 -0.249 0.000 2.476 74 E HA 0.171 4.521 4.350 -0.000 0.000 0.199 74 E C -0.074 176.386 176.600 -0.233 0.000 1.021 74 E CA 0.064 56.384 56.400 -0.133 0.000 0.907 74 E CB 0.334 30.022 29.700 -0.021 0.000 0.974 74 E HN 0.516 nan 8.360 nan 0.000 0.489 75 K N 0.848 120.972 120.400 -0.461 0.000 2.156 75 K HA 0.428 4.748 4.320 -0.000 0.000 0.271 75 K C -0.871 175.246 176.600 -0.804 0.000 0.995 75 K CA -0.297 55.726 56.287 -0.440 0.000 0.890 75 K CB 1.085 33.413 32.500 -0.286 0.000 1.073 75 K HN -0.167 nan 8.250 nan 0.000 0.454 76 F N 0.337 119.888 119.950 -0.666 0.000 2.620 76 F HA 0.575 5.102 4.527 -0.000 0.000 0.320 76 F C -0.013 175.288 175.800 -0.831 0.000 1.069 76 F CA -1.109 56.389 58.000 -0.837 0.000 0.953 76 F CB 1.592 39.776 39.000 -1.360 0.000 1.322 76 F HN 0.445 nan 8.300 nan 0.000 0.479 77 A N 0.909 123.562 122.820 -0.278 0.000 2.320 77 A HA 0.774 5.094 4.320 -0.000 0.000 0.334 77 A C -1.208 176.413 177.584 0.061 0.000 1.147 77 A CA -0.501 51.480 52.037 -0.094 0.000 0.820 77 A CB 0.428 19.434 19.000 0.010 0.000 1.218 77 A HN 0.565 nan 8.150 nan 0.000 0.482 78 F N 0.438 120.539 119.950 0.252 0.000 2.406 78 F HA 0.285 4.812 4.527 -0.000 0.000 0.327 78 F C 1.227 177.152 175.800 0.208 0.000 1.153 78 F CA 0.509 58.715 58.000 0.345 0.000 1.218 78 F CB 0.910 40.069 39.000 0.265 0.000 1.215 78 F HN 0.685 nan 8.300 nan 0.000 0.570 79 Q N 1.519 121.572 119.800 0.422 0.000 2.352 79 Q HA 0.259 4.599 4.340 -0.000 0.000 0.260 79 Q C 0.902 177.024 176.000 0.203 0.000 0.976 79 Q CA 0.068 56.024 55.803 0.255 0.000 0.881 79 Q CB 1.475 30.347 28.738 0.223 0.000 1.235 79 Q HN 0.893 nan 8.270 nan 0.000 0.419 80 A N 3.764 126.668 122.820 0.139 0.000 1.903 80 A HA -0.292 4.028 4.320 -0.000 0.000 0.219 80 A C 1.629 179.259 177.584 0.076 0.000 1.191 80 A CA 2.190 54.283 52.037 0.094 0.000 0.638 80 A CB -0.596 18.447 19.000 0.072 0.000 0.823 80 A HN 0.937 nan 8.150 nan 0.000 0.451 81 E N -0.440 119.815 120.200 0.092 0.000 2.118 81 E HA -0.114 4.236 4.350 -0.000 0.000 0.195 81 E C 1.959 178.606 176.600 0.077 0.000 0.992 81 E CA 1.237 57.691 56.400 0.091 0.000 0.804 81 E CB -0.474 29.296 29.700 0.117 0.000 0.741 81 E HN 0.392 nan 8.360 nan 0.000 0.458 82 V N 1.555 121.522 119.914 0.088 0.000 2.358 82 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 82 V C 1.814 177.794 176.094 -0.190 0.000 1.047 82 V CA 1.708 64.001 62.300 -0.012 0.000 1.035 82 V CB -0.541 31.370 31.823 0.146 0.000 0.658 82 V HN 0.292 nan 8.190 nan 0.000 0.452 83 N N 0.520 119.155 118.700 -0.108 0.000 2.069 83 N HA -0.167 4.573 4.740 -0.000 0.000 0.191 83 N C 1.975 177.402 175.510 -0.137 0.000 1.031 83 N CA 1.536 54.483 53.050 -0.172 0.000 0.852 83 N CB -0.348 38.102 38.487 -0.061 0.000 1.018 83 N HN 0.505 nan 8.380 nan 0.000 0.423 84 R N 0.457 120.922 120.500 -0.059 0.000 2.081 84 R HA -0.030 4.310 4.340 -0.000 0.000 0.235 84 R C 2.298 178.582 176.300 -0.027 0.000 1.131 84 R CA 0.973 57.053 56.100 -0.033 0.000 0.960 84 R CB -0.371 29.931 30.300 0.002 0.000 0.856 84 R HN 0.280 nan 8.270 nan 0.000 0.436 85 M N 0.478 120.074 119.600 -0.006 0.000 2.117 85 M HA -0.177 4.303 4.480 -0.000 0.000 0.262 85 M C 2.208 178.507 176.300 -0.002 0.000 1.065 85 M CA 1.661 57.005 55.300 0.074 0.000 1.114 85 M CB 0.041 32.735 32.600 0.157 0.000 1.361 85 M HN 0.141 nan 8.290 nan 0.000 0.408 86 M N -0.164 119.319 119.600 -0.195 0.000 2.108 86 M HA -0.260 4.220 4.480 -0.000 0.000 0.261 86 M C 1.994 178.247 176.300 -0.078 0.000 1.066 86 M CA 1.864 57.044 55.300 -0.199 0.000 1.107 86 M CB -0.448 31.908 32.600 -0.407 0.000 1.356 86 M HN 0.218 nan 8.290 nan 0.000 0.406 87 K N 0.419 120.764 120.400 -0.092 0.000 2.026 87 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 87 K C 1.907 178.495 176.600 -0.020 0.000 1.048 87 K CA 1.158 57.411 56.287 -0.057 0.000 0.929 87 K CB -0.325 32.138 32.500 -0.062 0.000 0.713 87 K HN 0.280 nan 8.250 nan 0.000 0.439 88 L N 0.974 122.188 121.223 -0.014 0.000 1.990 88 L HA -0.252 4.088 4.340 -0.000 0.000 0.213 88 L C 2.434 179.316 176.870 0.021 0.000 1.072 88 L CA 1.429 56.262 54.840 -0.012 0.000 0.755 88 L CB -0.501 41.538 42.059 -0.035 0.000 0.889 88 L HN 0.197 nan 8.230 nan 0.000 0.432 89 I N -0.315 120.300 120.570 0.075 0.000 2.163 89 I HA -0.332 3.838 4.170 -0.000 0.000 0.243 89 I C 2.393 178.564 176.117 0.090 0.000 1.085 89 I CA 1.577 62.949 61.300 0.121 0.000 1.347 89 I CB -0.223 37.901 38.000 0.207 0.000 1.044 89 I HN 0.207 nan 8.210 nan 0.000 0.408 90 I N 0.710 121.322 120.570 0.070 0.000 2.394 90 I HA -0.238 3.932 4.170 -0.000 0.000 0.251 90 I C 2.033 178.173 176.117 0.039 0.000 1.136 90 I CA 1.015 62.350 61.300 0.059 0.000 1.425 90 I CB -0.466 37.558 38.000 0.039 0.000 1.079 90 I HN 0.316 nan 8.210 nan 0.000 0.425 91 N N 0.517 119.231 118.700 0.022 0.000 2.207 91 N HA -0.108 4.632 4.740 -0.000 0.000 0.182 91 N C 1.990 177.511 175.510 0.018 0.000 1.020 91 N CA 1.724 54.782 53.050 0.013 0.000 0.858 91 N CB -0.327 38.158 38.487 -0.002 0.000 0.991 91 N HN 0.338 nan 8.380 nan 0.000 0.427 92 S N -0.414 115.297 115.700 0.019 0.000 2.527 92 S HA 0.102 4.572 4.470 -0.000 0.000 0.222 92 S C 1.257 175.879 174.600 0.036 0.000 0.985 92 S CA 0.241 58.452 58.200 0.019 0.000 0.921 92 S CB 0.070 63.272 63.200 0.004 0.000 0.772 92 S HN 0.012 nan 8.310 nan 0.000 0.529 93 L N 0.966 122.221 121.223 0.052 0.000 2.728 93 L HA 0.358 4.698 4.340 -0.000 0.000 0.238 93 L C 2.426 179.340 176.870 0.072 0.000 1.143 93 L CA 0.059 54.939 54.840 0.067 0.000 0.937 93 L CB -1.598 40.511 42.059 0.084 0.000 1.225 93 L HN 0.482 nan 8.230 nan 0.000 0.507 94 Y N -0.221 120.115 120.300 0.059 0.000 2.365 94 Y HA -0.223 4.327 4.550 -0.000 0.000 0.287 94 Y C 2.250 178.192 175.900 0.069 0.000 1.162 94 Y CA 2.083 60.220 58.100 0.061 0.000 1.260 94 Y CB -1.080 37.407 38.460 0.044 0.000 0.976 94 Y HN 0.363 nan 8.280 nan 0.000 0.548 95 K N -0.453 119.987 120.400 0.065 0.000 2.361 95 K HA 0.211 4.531 4.320 -0.000 0.000 0.194 95 K C 0.706 177.357 176.600 0.085 0.000 1.032 95 K CA 0.700 57.027 56.287 0.068 0.000 1.048 95 K CB 0.008 32.539 32.500 0.052 0.000 0.842 95 K HN 0.554 nan 8.250 nan 0.000 0.526 96 N N 0.490 119.247 118.700 0.095 0.000 2.696 96 N HA 0.201 4.941 4.740 -0.000 0.000 0.308 96 N C 0.277 175.874 175.510 0.145 0.000 1.915 96 N CA -0.173 52.945 53.050 0.113 0.000 0.906 96 N CB 0.529 39.069 38.487 0.088 0.000 1.284 96 N HN 0.308 nan 8.380 nan 0.000 0.488 97 K N 0.084 120.594 120.400 0.182 0.000 2.097 97 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 97 K C 1.289 178.092 176.600 0.337 0.000 1.049 97 K CA 1.343 57.770 56.287 0.234 0.000 0.933 97 K CB 0.205 32.854 32.500 0.247 0.000 0.717 97 K HN 0.539 nan 8.250 nan 0.000 0.442 98 E N 1.560 121.972 120.200 0.354 0.000 2.273 98 E HA -0.225 4.125 4.350 -0.000 0.000 0.198 98 E C 1.762 178.417 176.600 0.091 0.000 1.002 98 E CA 1.438 58.034 56.400 0.327 0.000 0.828 98 E CB -0.822 29.091 29.700 0.356 0.000 0.747 98 E HN 0.479 nan 8.360 nan 0.000 0.491 99 I N 0.012 120.633 120.570 0.084 0.000 2.916 99 I HA -0.106 4.064 4.170 -0.000 0.000 0.267 99 I C 2.154 178.162 176.117 -0.181 0.000 1.263 99 I CA 0.607 61.841 61.300 -0.109 0.000 1.471 99 I CB -0.966 36.993 38.000 -0.067 0.000 1.089 99 I HN 0.177 nan 8.210 nan 0.000 0.468 100 F N 0.474 120.373 119.950 -0.084 0.000 2.171 100 F HA -0.113 4.414 4.527 -0.000 0.000 0.300 100 F C 1.945 177.677 175.800 -0.113 0.000 1.090 100 F CA 1.259 59.185 58.000 -0.123 0.000 1.293 100 F CB -1.105 37.790 39.000 -0.175 0.000 1.013 100 F HN 0.175 nan 8.300 nan 0.000 0.486 101 L N 1.276 121.614 121.223 -1.476 0.000 2.056 101 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 101 L C 2.779 179.453 176.870 -0.325 0.000 1.078 101 L CA 1.718 56.015 54.840 -0.906 0.000 0.749 101 L CB -1.031 40.520 42.059 -0.846 0.000 0.901 101 L HN 0.311 nan 8.230 nan 0.000 0.433 102 R N -0.692 119.573 120.500 -0.391 0.000 2.091 102 R HA -0.176 4.164 4.340 -0.000 0.000 0.238 102 R C 2.007 178.146 176.300 -0.267 0.000 1.136 102 R CA 1.611 57.415 56.100 -0.492 0.000 0.959 102 R CB -0.119 29.468 30.300 -1.189 0.000 0.856 102 R HN 0.395 nan 8.270 nan 0.000 0.437 103 E N 0.739 120.803 120.200 -0.227 0.000 2.106 103 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 103 E C 2.107 178.666 176.600 -0.068 0.000 0.984 103 E CA 0.917 57.245 56.400 -0.120 0.000 0.806 103 E CB -0.176 29.480 29.700 -0.073 0.000 0.750 103 E HN 0.437 nan 8.360 nan 0.000 0.458 104 L N 0.262 121.454 121.223 -0.052 0.000 2.093 104 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 104 L C 2.485 179.348 176.870 -0.012 0.000 1.085 104 L CA 0.729 55.570 54.840 0.002 0.000 0.755 104 L CB -0.317 41.771 42.059 0.047 0.000 0.904 104 L HN 0.086 nan 8.230 nan 0.000 0.435 105 I N -1.011 119.543 120.570 -0.027 0.000 2.353 105 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 105 I C 2.812 178.923 176.117 -0.011 0.000 1.119 105 I CA 1.008 62.306 61.300 -0.004 0.000 1.417 105 I CB -0.126 37.885 38.000 0.020 0.000 1.078 105 I HN 0.194 nan 8.210 nan 0.000 0.421 106 S N 1.148 116.826 115.700 -0.036 0.000 2.368 106 S HA -0.177 4.293 4.470 -0.000 0.000 0.225 106 S C 1.865 176.441 174.600 -0.040 0.000 1.030 106 S CA 1.657 59.836 58.200 -0.035 0.000 0.999 106 S CB -0.244 62.919 63.200 -0.062 0.000 0.844 106 S HN 0.405 nan 8.310 nan 0.000 0.459 107 N N 1.828 120.494 118.700 -0.057 0.000 2.166 107 N HA 0.017 4.757 4.740 -0.000 0.000 0.186 107 N C 1.889 177.348 175.510 -0.085 0.000 1.019 107 N CA 1.313 54.314 53.050 -0.082 0.000 0.856 107 N CB -0.893 37.539 38.487 -0.092 0.000 0.993 107 N HN 0.517 nan 8.380 nan 0.000 0.426 108 A N 0.304 123.085 122.820 -0.065 0.000 1.902 108 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 108 A C 2.473 179.992 177.584 -0.108 0.000 1.181 108 A CA 1.945 53.931 52.037 -0.085 0.000 0.623 108 A CB -0.948 18.019 19.000 -0.054 0.000 0.818 108 A HN 0.319 nan 8.150 nan 0.000 0.443 109 S N -0.257 115.425 115.700 -0.030 0.000 2.370 109 S HA -0.205 4.265 4.470 -0.000 0.000 0.226 109 S C 1.672 176.290 174.600 0.031 0.000 1.033 109 S CA 1.825 60.066 58.200 0.068 0.000 1.011 109 S CB -0.546 62.747 63.200 0.154 0.000 0.852 109 S HN 0.574 nan 8.310 nan 0.000 0.457 110 D N 1.377 121.767 120.400 -0.016 0.000 2.117 110 D HA -0.005 4.635 4.640 -0.000 0.000 0.197 110 D C 2.232 178.483 176.300 -0.082 0.000 0.987 110 D CA 1.360 55.341 54.000 -0.033 0.000 0.829 110 D CB -0.725 40.036 40.800 -0.065 0.000 0.961 110 D HN 0.493 nan 8.370 nan 0.000 0.460 111 A N 0.437 123.179 122.820 -0.130 0.000 1.933 111 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 111 A C 2.348 179.802 177.584 -0.218 0.000 1.175 111 A CA 0.870 52.812 52.037 -0.159 0.000 0.628 111 A CB -0.707 18.195 19.000 -0.164 0.000 0.814 111 A HN 0.211 nan 8.150 nan 0.000 0.444 112 L N -0.687 120.328 121.223 -0.347 0.000 2.156 112 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 112 L C 1.961 178.603 176.870 -0.380 0.000 1.095 112 L CA 1.121 55.578 54.840 -0.638 0.000 0.770 112 L CB -0.440 40.713 42.059 -1.510 0.000 0.914 112 L HN 0.288 nan 8.230 nan 0.000 0.439 113 D N 0.196 120.546 120.400 -0.083 0.000 2.117 113 D HA -0.150 4.490 4.640 -0.000 0.000 0.198 113 D C 2.177 178.490 176.300 0.021 0.000 0.982 113 D CA 1.072 55.151 54.000 0.131 0.000 0.828 113 D CB 0.043 40.927 40.800 0.139 0.000 0.967 113 D HN 0.238 nan 8.370 nan 0.000 0.464 114 K N 0.181 120.557 120.400 -0.040 0.000 2.032 114 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 114 K C 2.113 178.676 176.600 -0.061 0.000 1.048 114 K CA 0.634 56.891 56.287 -0.049 0.000 0.927 114 K CB -0.149 32.310 32.500 -0.067 0.000 0.712 114 K HN 0.055 nan 8.250 nan 0.000 0.441 115 I N 1.346 121.856 120.570 -0.099 0.000 2.394 115 I HA -0.187 3.983 4.170 -0.000 0.000 0.251 115 I C 2.266 178.346 176.117 -0.063 0.000 1.136 115 I CA 1.172 62.409 61.300 -0.106 0.000 1.425 115 I CB -0.163 37.747 38.000 -0.150 0.000 1.079 115 I HN 0.031 nan 8.210 nan 0.000 0.425 116 R N -0.065 120.416 120.500 -0.033 0.000 2.096 116 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 116 R C 2.242 178.553 176.300 0.017 0.000 1.127 116 R CA 1.549 57.664 56.100 0.025 0.000 0.968 116 R CB -0.251 30.123 30.300 0.124 0.000 0.861 116 R HN 0.375 nan 8.270 nan 0.000 0.440 117 L N 0.150 121.379 121.223 0.010 0.000 2.093 117 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 117 L C 2.321 179.185 176.870 -0.009 0.000 1.085 117 L CA 1.078 55.920 54.840 0.003 0.000 0.755 117 L CB -0.244 41.815 42.059 0.000 0.000 0.904 117 L HN 0.245 nan 8.230 nan 0.000 0.435 118 I N -0.384 120.173 120.570 -0.022 0.000 2.252 118 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 118 I C 2.750 178.852 176.117 -0.025 0.000 1.102 118 I CA 1.471 62.754 61.300 -0.028 0.000 1.385 118 I CB -0.299 37.672 38.000 -0.048 0.000 1.064 118 I HN 0.332 nan 8.210 nan 0.000 0.414 119 S N 1.236 116.921 115.700 -0.026 0.000 2.442 119 S HA -0.130 4.340 4.470 -0.000 0.000 0.236 119 S C 1.963 176.556 174.600 -0.011 0.000 1.007 119 S CA 0.821 59.009 58.200 -0.021 0.000 0.965 119 S CB -0.779 62.410 63.200 -0.018 0.000 0.773 119 S HN 0.417 nan 8.310 nan 0.000 0.504 120 L N 1.598 122.818 121.223 -0.006 0.000 2.012 120 L HA -0.095 4.245 4.340 -0.000 0.000 0.210 120 L C 3.038 179.905 176.870 -0.005 0.000 1.073 120 L CA 1.823 56.661 54.840 -0.003 0.000 0.748 120 L CB -1.101 40.957 42.059 -0.001 0.000 0.891 120 L HN 0.628 nan 8.230 nan 0.000 0.431 121 T N -5.537 109.013 114.554 -0.007 0.000 3.014 121 T HA 0.033 4.383 4.350 -0.000 0.000 0.250 121 T C 0.547 175.242 174.700 -0.008 0.000 1.060 121 T CA -0.216 61.880 62.100 -0.007 0.000 1.040 121 T CB 0.180 69.044 68.868 -0.006 0.000 0.971 121 T HN 0.027 nan 8.240 nan 0.000 0.497 122 D N 1.253 121.646 120.400 -0.012 0.000 2.453 122 D HA 0.429 5.069 4.640 -0.000 0.000 0.238 122 D C 1.078 177.369 176.300 -0.015 0.000 1.088 122 D CA -0.013 53.979 54.000 -0.013 0.000 0.854 122 D CB 1.651 42.440 40.800 -0.018 0.000 1.076 122 D HN 0.351 nan 8.370 nan 0.000 0.533 123 E N 3.250 123.443 120.200 -0.012 0.000 2.265 123 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 123 E C 1.012 177.604 176.600 -0.015 0.000 0.996 123 E CA 1.027 57.420 56.400 -0.012 0.000 0.832 123 E CB -0.421 29.274 29.700 -0.008 0.000 0.756 123 E HN 0.470 nan 8.360 nan 0.000 0.491 124 N N -0.759 117.931 118.700 -0.017 0.000 2.236 124 N HA 0.266 5.006 4.740 -0.000 0.000 0.196 124 N C 1.884 177.375 175.510 -0.031 0.000 1.114 124 N CA 0.705 53.743 53.050 -0.020 0.000 0.859 124 N CB 0.746 39.223 38.487 -0.016 0.000 0.982 124 N HN 0.434 nan 8.380 nan 0.000 0.493 125 A N 1.200 123.998 122.820 -0.037 0.000 1.903 125 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 125 A C 1.853 179.397 177.584 -0.067 0.000 1.191 125 A CA 1.142 53.145 52.037 -0.057 0.000 0.638 125 A CB -0.561 18.405 19.000 -0.056 0.000 0.823 125 A HN 0.268 nan 8.150 nan 0.000 0.451 126 L N -0.762 120.430 121.223 -0.052 0.000 2.629 126 L HA 0.152 4.492 4.340 -0.000 0.000 0.230 126 L C 2.494 179.337 176.870 -0.046 0.000 1.151 126 L CA 0.189 54.997 54.840 -0.054 0.000 0.924 126 L CB -0.378 41.655 42.059 -0.042 0.000 1.137 126 L HN 0.427 nan 8.230 nan 0.000 0.457 127 A N 0.972 123.768 122.820 -0.041 0.000 1.892 127 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 127 A C 2.342 179.905 177.584 -0.034 0.000 1.188 127 A CA 1.993 54.011 52.037 -0.032 0.000 0.631 127 A CB -1.010 17.974 19.000 -0.026 0.000 0.822 127 A HN 0.445 nan 8.150 nan 0.000 0.447 128 G N -1.868 106.907 108.800 -0.042 0.000 2.509 128 G HA2 0.018 3.978 3.960 -0.000 0.000 0.218 128 G HA3 0.018 3.978 3.960 -0.000 0.000 0.218 128 G C 0.496 175.368 174.900 -0.046 0.000 1.124 128 G CA 0.912 45.988 45.100 -0.041 0.000 0.776 128 G HN 0.501 nan 8.290 nan 0.000 0.547 129 N N -1.660 117.009 118.700 -0.052 0.000 3.127 129 N HA 0.241 4.981 4.740 -0.000 0.000 0.239 129 N C 0.622 176.099 175.510 -0.055 0.000 1.200 129 N CA 0.487 53.503 53.050 -0.056 0.000 0.924 129 N CB 0.619 39.064 38.487 -0.070 0.000 1.583 129 N HN 0.093 nan 8.380 nan 0.000 0.645 130 E N 1.862 122.036 120.200 -0.043 0.000 2.274 130 E HA -0.113 4.237 4.350 -0.000 0.000 0.194 130 E C 0.653 177.233 176.600 -0.033 0.000 0.996 130 E CA 1.147 57.527 56.400 -0.034 0.000 0.840 130 E CB -0.301 29.385 29.700 -0.023 0.000 0.772 130 E HN 0.760 nan 8.360 nan 0.000 0.491 131 E N -0.676 119.497 120.200 -0.044 0.000 2.349 131 E HA 0.460 4.810 4.350 -0.000 0.000 0.262 131 E C -0.471 176.098 176.600 -0.051 0.000 1.088 131 E CA -0.623 55.754 56.400 -0.038 0.000 0.899 131 E CB 1.015 30.680 29.700 -0.058 0.000 1.044 131 E HN 0.256 nan 8.360 nan 0.000 0.420 132 L N 3.050 124.262 121.223 -0.017 0.000 2.384 132 L HA 0.351 4.691 4.340 -0.000 0.000 0.261 132 L C -0.479 176.386 176.870 -0.008 0.000 1.024 132 L CA -0.423 54.381 54.840 -0.059 0.000 0.899 132 L CB 1.124 43.194 42.059 0.018 0.000 1.243 132 L HN 0.805 nan 8.230 nan 0.000 0.449 133 T N -0.929 113.586 114.554 -0.063 0.000 2.812 133 T HA 0.741 5.091 4.350 -0.000 0.000 0.294 133 T C -0.744 173.932 174.700 -0.041 0.000 1.159 133 T CA -0.759 61.351 62.100 0.016 0.000 1.008 133 T CB 2.401 71.312 68.868 0.071 0.000 1.289 133 T HN -0.061 nan 8.240 nan 0.000 0.514 134 V N 1.400 121.328 119.914 0.024 0.000 2.483 134 V HA 0.593 4.713 4.120 -0.000 0.000 0.297 134 V C -0.515 175.604 176.094 0.042 0.000 1.027 134 V CA -0.785 61.519 62.300 0.007 0.000 0.855 134 V CB 1.494 33.333 31.823 0.026 0.000 0.995 134 V HN 0.876 nan 8.190 nan 0.000 0.424 135 K N 5.454 125.844 120.400 -0.016 0.000 2.345 135 K HA 0.731 5.051 4.320 -0.000 0.000 0.255 135 K C -1.314 175.409 176.600 0.204 0.000 0.934 135 K CA -0.545 55.718 56.287 -0.040 0.000 0.801 135 K CB 2.662 34.802 32.500 -0.600 0.000 1.137 135 K HN 0.529 nan 8.250 nan 0.000 0.424 136 I N 3.424 124.239 120.570 0.408 0.000 2.509 136 I HA 0.349 4.519 4.170 -0.000 0.000 0.293 136 I C -0.624 175.815 176.117 0.537 0.000 1.020 136 I CA -0.845 60.697 61.300 0.403 0.000 1.088 136 I CB 1.841 40.017 38.000 0.294 0.000 1.267 136 I HN 0.542 nan 8.210 nan 0.000 0.430 137 K N 4.825 125.488 120.400 0.438 0.000 2.468 137 K HA 0.670 4.990 4.320 -0.000 0.000 0.252 137 K C -1.679 175.108 176.600 0.311 0.000 0.932 137 K CA -0.631 55.896 56.287 0.400 0.000 0.794 137 K CB 1.859 34.519 32.500 0.266 0.000 1.241 137 K HN 0.490 nan 8.250 nan 0.000 0.428 138 C N 1.879 121.350 119.300 0.284 0.000 2.330 138 C HA 0.391 4.851 4.460 -0.000 0.000 0.344 138 C C -0.384 174.696 174.990 0.151 0.000 1.273 138 C CA -0.425 58.715 59.018 0.202 0.000 1.879 138 C CB 0.279 28.147 27.740 0.213 0.000 2.376 138 C HN 0.857 nan 8.230 nan 0.000 0.534 139 D N 1.943 122.400 120.400 0.096 0.000 2.456 139 D HA 0.113 4.753 4.640 -0.000 0.000 0.287 139 D C 0.939 177.266 176.300 0.045 0.000 1.186 139 D CA -0.175 53.861 54.000 0.060 0.000 0.916 139 D CB 0.396 41.246 40.800 0.084 0.000 1.029 139 D HN 0.598 nan 8.370 nan 0.000 0.498 140 K N 1.822 122.256 120.400 0.057 0.000 2.074 140 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 140 K C 1.697 178.320 176.600 0.039 0.000 1.048 140 K CA 1.775 58.096 56.287 0.058 0.000 0.926 140 K CB 0.265 32.811 32.500 0.076 0.000 0.713 140 K HN 0.441 nan 8.250 nan 0.000 0.444 141 E N -0.235 119.982 120.200 0.028 0.000 2.208 141 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 141 E C 1.482 178.094 176.600 0.020 0.000 0.988 141 E CA 1.070 57.483 56.400 0.021 0.000 0.828 141 E CB 0.091 29.798 29.700 0.011 0.000 0.763 141 E HN 0.042 nan 8.360 nan 0.000 0.478 142 K N 0.490 120.903 120.400 0.022 0.000 2.393 142 K HA 0.065 4.385 4.320 -0.000 0.000 0.193 142 K C -0.001 176.610 176.600 0.019 0.000 1.026 142 K CA 0.567 56.869 56.287 0.025 0.000 1.064 142 K CB 0.145 32.668 32.500 0.039 0.000 0.833 142 K HN 0.181 nan 8.250 nan 0.000 0.521 143 N N 0.279 118.990 118.700 0.018 0.000 2.780 143 N HA -0.180 4.560 4.740 -0.000 0.000 0.248 143 N C -1.517 173.986 175.510 -0.011 0.000 1.102 143 N CA 0.564 53.623 53.050 0.015 0.000 0.697 143 N CB -1.284 37.214 38.487 0.018 0.000 1.028 143 N HN 0.125 nan 8.380 nan 0.000 0.554 144 L N -0.058 121.142 121.223 -0.038 0.000 2.362 144 L HA 0.683 5.023 4.340 -0.000 0.000 0.271 144 L C -0.384 176.355 176.870 -0.218 0.000 1.002 144 L CA -1.212 53.535 54.840 -0.156 0.000 0.818 144 L CB 1.704 43.642 42.059 -0.202 0.000 1.298 144 L HN 0.096 nan 8.230 nan 0.000 0.420 145 L N 2.615 123.672 121.223 -0.276 0.000 2.356 145 L HA 0.542 4.882 4.340 -0.000 0.000 0.277 145 L C -0.967 175.748 176.870 -0.257 0.000 0.996 145 L CA 0.004 54.760 54.840 -0.140 0.000 0.822 145 L CB 1.190 43.270 42.059 0.035 0.000 1.256 145 L HN 0.419 nan 8.230 nan 0.000 0.413 146 H N 4.521 123.669 119.070 0.131 0.000 2.489 146 H HA 0.618 5.174 4.556 -0.000 0.000 0.343 146 H C -1.119 174.294 175.328 0.141 0.000 1.086 146 H CA -0.630 55.490 56.048 0.120 0.000 1.198 146 H CB 2.289 32.112 29.762 0.101 0.000 1.490 146 H HN 0.401 nan 8.280 nan 0.000 0.504 147 V N 3.885 123.940 119.914 0.236 0.000 2.380 147 V HA 0.216 4.336 4.120 -0.000 0.000 0.286 147 V C -0.029 176.136 176.094 0.118 0.000 1.015 147 V CA -0.508 61.892 62.300 0.167 0.000 0.834 147 V CB 1.555 33.456 31.823 0.130 0.000 1.009 147 V HN 0.781 nan 8.190 nan 0.000 0.428 148 T N 3.936 118.543 114.554 0.089 0.000 2.829 148 T HA 0.637 4.987 4.350 -0.000 0.000 0.280 148 T C -0.727 173.957 174.700 -0.027 0.000 0.999 148 T CA -0.592 61.522 62.100 0.024 0.000 0.983 148 T CB 1.686 70.557 68.868 0.006 0.000 0.968 148 T HN 0.909 nan 8.240 nan 0.000 0.446 149 D N -0.211 120.155 120.400 -0.057 0.000 2.490 149 D HA 0.478 5.118 4.640 -0.000 0.000 0.232 149 D C 0.192 176.419 176.300 -0.122 0.000 1.053 149 D CA -0.826 53.113 54.000 -0.101 0.000 0.914 149 D CB 1.093 41.821 40.800 -0.121 0.000 1.431 149 D HN 0.405 nan 8.370 nan 0.000 0.483 150 T N -1.478 112.983 114.554 -0.154 0.000 3.221 150 T HA 0.543 4.893 4.350 -0.000 0.000 0.246 150 T C 0.833 175.422 174.700 -0.185 0.000 0.952 150 T CA -0.592 61.418 62.100 -0.149 0.000 0.994 150 T CB -0.251 68.536 68.868 -0.136 0.000 1.127 150 T HN 0.528 nan 8.240 nan 0.000 0.549 151 G N 0.469 109.151 108.800 -0.197 0.000 2.494 151 G HA2 0.336 4.296 3.960 -0.000 0.000 0.270 151 G HA3 0.336 4.296 3.960 -0.000 0.000 0.270 151 G C 1.125 175.913 174.900 -0.187 0.000 1.423 151 G CA -0.150 44.818 45.100 -0.221 0.000 1.055 151 G HN 0.249 nan 8.290 nan 0.000 0.536 152 V N 0.134 119.938 119.914 -0.183 0.000 2.568 152 V HA 0.239 4.359 4.120 -0.000 0.000 0.253 152 V C 1.588 177.559 176.094 -0.205 0.000 1.072 152 V CA 2.541 64.716 62.300 -0.209 0.000 1.084 152 V CB -1.261 30.470 31.823 -0.152 0.000 0.676 152 V HN 2.107 nan 8.190 nan 0.000 0.469 153 G N -0.339 108.391 108.800 -0.117 0.000 2.855 153 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.352 153 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.352 153 G C -0.605 174.329 174.900 0.056 0.000 1.415 153 G CA 0.162 45.232 45.100 -0.049 0.000 0.871 153 G HN 0.573 nan 8.290 nan 0.000 0.543 154 M N 0.755 120.384 119.600 0.048 0.000 2.457 154 M HA 0.492 4.972 4.480 -0.000 0.000 0.300 154 M C 0.738 177.014 176.300 -0.040 0.000 1.141 154 M CA -0.398 54.896 55.300 -0.010 0.000 0.901 154 M CB 2.633 35.152 32.600 -0.136 0.000 1.687 154 M HN 1.084 nan 8.290 nan 0.000 0.449 155 T N -1.890 112.549 114.554 -0.191 0.000 2.788 155 T HA 0.337 4.687 4.350 -0.000 0.000 0.280 155 T C 0.993 175.547 174.700 -0.242 0.000 0.984 155 T CA -0.612 61.352 62.100 -0.227 0.000 0.972 155 T CB 1.300 69.965 68.868 -0.339 0.000 1.039 155 T HN 0.854 nan 8.240 nan 0.000 0.530 156 R N 0.350 120.625 120.500 -0.374 0.000 2.103 156 R HA -0.181 4.159 4.340 -0.000 0.000 0.242 156 R C 1.959 178.118 176.300 -0.235 0.000 1.142 156 R CA 2.074 57.895 56.100 -0.465 0.000 0.960 156 R CB -0.451 29.399 30.300 -0.751 0.000 0.858 156 R HN 0.783 nan 8.270 nan 0.000 0.439 157 E N 0.453 120.533 120.200 -0.200 0.000 2.110 157 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 157 E C 1.832 178.335 176.600 -0.161 0.000 0.988 157 E CA 1.652 57.965 56.400 -0.145 0.000 0.804 157 E CB 0.004 29.632 29.700 -0.120 0.000 0.745 157 E HN 0.513 nan 8.360 nan 0.000 0.458 158 E N 0.071 120.157 120.200 -0.190 0.000 2.152 158 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 158 E C 2.050 178.505 176.600 -0.242 0.000 0.983 158 E CA 0.441 56.720 56.400 -0.201 0.000 0.818 158 E CB -0.060 29.517 29.700 -0.206 0.000 0.758 158 E HN 0.231 nan 8.360 nan 0.000 0.467 159 L N 0.548 121.633 121.223 -0.230 0.000 2.017 159 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 159 L C 2.448 179.148 176.870 -0.283 0.000 1.073 159 L CA 0.891 55.565 54.840 -0.277 0.000 0.745 159 L CB -0.381 41.620 42.059 -0.096 0.000 0.894 159 L HN 0.059 nan 8.230 nan 0.000 0.432 160 V N -0.110 119.692 119.914 -0.186 0.000 2.270 160 V HA -0.301 3.819 4.120 -0.000 0.000 0.245 160 V C 2.494 178.479 176.094 -0.181 0.000 1.043 160 V CA 2.033 64.210 62.300 -0.206 0.000 1.014 160 V CB -0.501 31.116 31.823 -0.343 0.000 0.645 160 V HN 0.421 nan 8.190 nan 0.000 0.447 161 K N 0.295 120.602 120.400 -0.154 0.000 1.984 161 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 161 K C 2.022 178.543 176.600 -0.133 0.000 1.046 161 K CA 1.872 58.097 56.287 -0.104 0.000 0.934 161 K CB -0.199 32.248 32.500 -0.088 0.000 0.717 161 K HN 0.419 nan 8.250 nan 0.000 0.438 162 N N 0.689 119.264 118.700 -0.207 0.000 2.166 162 N HA -0.127 4.613 4.740 -0.000 0.000 0.186 162 N C 1.573 176.899 175.510 -0.306 0.000 1.019 162 N CA 1.164 54.064 53.050 -0.250 0.000 0.856 162 N CB -0.036 38.270 38.487 -0.301 0.000 0.993 162 N HN 0.235 nan 8.380 nan 0.000 0.426 163 L N -1.562 119.410 121.223 -0.419 0.000 2.463 163 L HA 0.269 4.609 4.340 -0.000 0.000 0.219 163 L C 1.939 178.796 176.870 -0.022 0.000 1.088 163 L CA 0.471 55.038 54.840 -0.454 0.000 0.849 163 L CB 0.008 41.411 42.059 -1.094 0.000 1.012 163 L HN 0.167 nan 8.230 nan 0.000 0.468 164 G N -0.533 108.190 108.800 -0.128 0.000 2.921 164 G HA2 0.048 4.008 3.960 -0.000 0.000 0.213 164 G HA3 0.048 4.008 3.960 -0.000 0.000 0.213 164 G C 0.611 175.682 174.900 0.286 0.000 1.143 164 G CA 0.664 45.803 45.100 0.064 0.000 0.764 164 G HN 0.316 nan 8.290 nan 0.000 0.542 165 T N -1.914 112.744 114.554 0.173 0.000 2.916 165 T HA 0.710 5.060 4.350 -0.000 0.000 0.292 165 T C -0.901 173.886 174.700 0.144 0.000 1.055 165 T CA -0.828 61.373 62.100 0.168 0.000 1.009 165 T CB 2.752 71.685 68.868 0.109 0.000 1.118 165 T HN 0.014 nan 8.240 nan 0.000 0.497 171 T N 1.665 116.266 114.554 0.078 0.000 2.597 171 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 171 T C 2.972 177.725 174.700 0.087 0.000 1.053 171 T CA 3.092 65.263 62.100 0.118 0.000 1.165 171 T CB -0.673 68.294 68.868 0.165 0.000 0.863 171 T HN 0.646 nan 8.240 nan 0.000 0.427 172 S N 1.276 117.011 115.700 0.058 0.000 2.365 172 S HA -0.153 4.317 4.470 -0.000 0.000 0.221 172 S C 2.358 176.964 174.600 0.011 0.000 1.037 172 S CA 2.723 60.945 58.200 0.036 0.000 1.060 172 S CB -1.332 61.885 63.200 0.028 0.000 0.974 172 S HN 0.698 nan 8.310 nan 0.000 0.427 173 E N 0.290 120.486 120.200 -0.006 0.000 2.097 173 E HA -0.163 4.187 4.350 -0.000 0.000 0.196 173 E C 1.852 178.429 176.600 -0.038 0.000 1.000 173 E CA 1.739 58.124 56.400 -0.026 0.000 0.804 173 E CB -1.210 28.472 29.700 -0.030 0.000 0.740 173 E HN 0.736 nan 8.360 nan 0.000 0.454 174 F N 1.384 121.191 119.950 -0.239 0.000 2.095 174 F HA -0.052 4.475 4.527 -0.000 0.000 0.298 174 F C 2.872 178.589 175.800 -0.138 0.000 1.104 174 F CA 2.507 60.339 58.000 -0.282 0.000 1.232 174 F CB -0.636 38.050 39.000 -0.523 0.000 0.987 174 F HN 0.315 nan 8.300 nan 0.000 0.475 175 L N 0.052 121.216 121.223 -0.099 0.000 2.079 175 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 175 L C 2.242 179.008 176.870 -0.173 0.000 1.081 175 L CA 2.816 57.569 54.840 -0.145 0.000 0.752 175 L CB -2.739 39.307 42.059 -0.020 0.000 0.896 175 L HN 0.531 nan 8.230 nan 0.000 0.433 176 N N -0.078 118.547 118.700 -0.125 0.000 2.135 176 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 176 N C 2.427 177.855 175.510 -0.137 0.000 1.027 176 N CA 3.110 56.098 53.050 -0.103 0.000 0.849 176 N CB -0.751 37.698 38.487 -0.063 0.000 1.002 176 N HN 0.880 nan 8.380 nan 0.000 0.425 177 K N 0.469 120.770 120.400 -0.165 0.000 2.032 177 K HA 0.047 4.367 4.320 -0.000 0.000 0.209 177 K C 2.204 178.668 176.600 -0.227 0.000 1.048 177 K CA 1.883 58.072 56.287 -0.164 0.000 0.927 177 K CB -0.860 31.559 32.500 -0.135 0.000 0.712 177 K HN 0.458 nan 8.250 nan 0.000 0.441 178 M N 1.128 120.482 119.600 -0.410 0.000 2.086 178 M HA -0.109 4.371 4.480 -0.000 0.000 0.261 178 M C 2.445 178.612 176.300 -0.222 0.000 1.067 178 M CA 2.254 57.312 55.300 -0.404 0.000 1.116 178 M CB -1.244 30.956 32.600 -0.667 0.000 1.348 178 M HN 0.506 nan 8.290 nan 0.000 0.407 179 T N 0.829 115.267 114.554 -0.194 0.000 2.684 179 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 179 T C 2.039 176.685 174.700 -0.089 0.000 1.036 179 T CA 2.366 64.395 62.100 -0.118 0.000 1.148 179 T CB -0.551 68.259 68.868 -0.096 0.000 0.863 179 T HN 0.654 nan 8.240 nan 0.000 0.436 180 E N 0.868 121.015 120.200 -0.090 0.000 2.204 180 E HA 0.150 4.500 4.350 -0.000 0.000 0.195 180 E C 2.145 178.710 176.600 -0.057 0.000 0.990 180 E CA 1.303 57.665 56.400 -0.064 0.000 0.821 180 E CB -0.896 28.768 29.700 -0.059 0.000 0.750 180 E HN 0.649 nan 8.360 nan 0.000 0.477 181 A N -0.662 122.113 122.820 -0.074 0.000 2.123 181 A HA 0.285 4.605 4.320 -0.000 0.000 0.214 181 A C 2.468 180.026 177.584 -0.044 0.000 1.152 181 A CA 1.941 53.945 52.037 -0.056 0.000 0.728 181 A CB -0.221 18.738 19.000 -0.068 0.000 0.814 181 A HN 0.654 nan 8.150 nan 0.000 0.464 182 Q N -0.925 118.844 119.800 -0.052 0.000 2.178 182 Q HA 0.336 4.676 4.340 -0.000 0.000 0.195 182 Q C 1.402 177.385 176.000 -0.028 0.000 0.960 182 Q CA 1.394 57.175 55.803 -0.037 0.000 0.843 182 Q CB -1.051 27.661 28.738 -0.044 0.000 0.927 182 Q HN 0.879 nan 8.270 nan 0.000 0.487 188 T N -2.330 112.238 114.554 0.024 0.000 3.058 188 T HA 0.318 4.668 4.350 -0.000 0.000 0.278 188 T C 1.676 176.416 174.700 0.067 0.000 0.974 188 T CA 1.278 63.398 62.100 0.035 0.000 0.893 188 T CB 0.114 68.992 68.868 0.016 0.000 1.138 188 T HN 0.940 nan 8.240 nan 0.000 0.529 189 S N 1.707 117.439 115.700 0.053 0.000 2.374 189 S HA -0.159 4.311 4.470 -0.000 0.000 0.227 189 S C 2.374 177.004 174.600 0.049 0.000 1.037 189 S CA 2.316 60.545 58.200 0.048 0.000 1.024 189 S CB -0.673 62.545 63.200 0.030 0.000 0.861 189 S HN 0.858 nan 8.310 nan 0.000 0.456 190 E N 0.438 120.668 120.200 0.049 0.000 2.216 190 E HA 0.088 4.438 4.350 -0.000 0.000 0.192 190 E C 1.857 178.511 176.600 0.091 0.000 0.988 190 E CA 1.135 57.566 56.400 0.051 0.000 0.834 190 E CB -0.845 28.879 29.700 0.040 0.000 0.772 190 E HN 0.487 nan 8.360 nan 0.000 0.479 191 L N 0.278 121.577 121.223 0.126 0.000 2.156 191 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 191 L C 2.189 179.257 176.870 0.331 0.000 1.095 191 L CA 0.993 55.963 54.840 0.217 0.000 0.770 191 L CB -0.044 42.135 42.059 0.199 0.000 0.914 191 L HN 0.318 nan 8.230 nan 0.000 0.439 192 I N -0.835 119.897 120.570 0.271 0.000 2.394 192 I HA -0.111 4.059 4.170 -0.000 0.000 0.251 192 I C 2.421 178.620 176.117 0.136 0.000 1.136 192 I CA 1.280 62.738 61.300 0.263 0.000 1.425 192 I CB -2.061 36.058 38.000 0.198 0.000 1.079 192 I HN 0.321 nan 8.210 nan 0.000 0.425 193 G N 0.244 109.098 108.800 0.090 0.000 2.394 193 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.214 193 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.214 193 G C 1.529 176.455 174.900 0.043 0.000 1.176 193 G CA 0.111 45.230 45.100 0.032 0.000 0.786 193 G HN 0.375 nan 8.290 nan 0.000 0.533 194 Q N -0.802 119.050 119.800 0.086 0.000 2.014 194 Q HA -0.095 4.245 4.340 -0.000 0.000 0.207 194 Q C 1.101 177.179 176.000 0.130 0.000 0.993 194 Q CA 0.732 56.593 55.803 0.097 0.000 0.850 194 Q CB -0.219 28.592 28.738 0.121 0.000 0.916 194 Q HN 0.390 nan 8.270 nan 0.000 0.417 195 F N -0.144 119.772 119.950 -0.055 0.000 2.390 195 F HA 0.310 4.837 4.527 -0.000 0.000 0.307 195 F C 1.110 176.815 175.800 -0.157 0.000 1.227 195 F CA -0.300 57.599 58.000 -0.167 0.000 1.179 195 F CB 0.815 39.562 39.000 -0.420 0.000 1.280 195 F HN -0.056 nan 8.300 nan 0.000 0.548 196 G N 1.186 109.614 108.800 -0.620 0.000 4.291 196 G HA2 0.379 4.339 3.960 -0.000 0.000 0.304 196 G HA3 0.379 4.339 3.960 -0.000 0.000 0.304 196 G C -0.327 174.353 174.900 -0.367 0.000 1.264 196 G CA 0.324 45.176 45.100 -0.413 0.000 1.039 196 G HN 0.699 nan 8.290 nan 0.000 0.578 197 V N -2.399 117.373 119.914 -0.237 0.000 3.099 197 V HA 0.435 4.555 4.120 -0.000 0.000 0.356 197 V C 1.557 177.672 176.094 0.035 0.000 1.364 197 V CA 0.455 62.714 62.300 -0.068 0.000 1.229 197 V CB 0.277 32.176 31.823 0.127 0.000 1.227 197 V HN 0.128 nan 8.190 nan 0.000 0.493 198 G N 0.183 108.974 108.800 -0.016 0.000 2.534 198 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.217 198 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.217 198 G C 1.079 175.972 174.900 -0.012 0.000 1.128 198 G CA 0.856 45.966 45.100 0.018 0.000 0.784 198 G HN 0.604 nan 8.290 nan 0.000 0.542 199 F N 1.319 121.110 119.950 -0.265 0.000 2.120 199 F HA -0.173 4.354 4.527 -0.000 0.000 0.300 199 F C 2.177 177.827 175.800 -0.250 0.000 1.095 199 F CA 1.098 58.893 58.000 -0.341 0.000 1.249 199 F CB -0.253 38.406 39.000 -0.568 0.000 0.995 199 F HN 0.217 nan 8.300 nan 0.000 0.480 200 Y N 0.695 120.957 120.300 -0.064 0.000 2.483 200 Y HA -0.131 4.419 4.550 -0.000 0.000 0.291 200 Y C 2.841 178.710 175.900 -0.052 0.000 1.143 200 Y CA 0.858 58.921 58.100 -0.061 0.000 1.289 200 Y CB -1.649 36.903 38.460 0.153 0.000 0.983 200 Y HN 0.251 nan 8.280 nan 0.000 0.556 201 S N -0.614 115.123 115.700 0.061 0.000 2.507 201 S HA -0.102 4.368 4.470 -0.000 0.000 0.235 201 S C 2.212 176.798 174.600 -0.023 0.000 0.988 201 S CA 0.523 58.769 58.200 0.076 0.000 0.944 201 S CB -0.560 62.702 63.200 0.103 0.000 0.762 201 S HN 0.365 nan 8.310 nan 0.000 0.526 202 A N 1.163 123.846 122.820 -0.228 0.000 1.972 202 A HA 0.112 4.432 4.320 -0.000 0.000 0.219 202 A C 1.594 178.912 177.584 -0.445 0.000 1.169 202 A CA 0.999 52.779 52.037 -0.428 0.000 0.635 202 A CB -1.017 17.602 19.000 -0.636 0.000 0.810 202 A HN 0.547 nan 8.150 nan 0.000 0.446 203 F N -0.116 119.734 119.950 -0.167 0.000 2.722 203 F HA 0.047 4.574 4.527 -0.000 0.000 0.298 203 F C 1.692 177.431 175.800 -0.101 0.000 1.175 203 F CA 0.340 58.273 58.000 -0.110 0.000 1.462 203 F CB -0.418 38.550 39.000 -0.054 0.000 1.111 203 F HN 0.130 nan 8.300 nan 0.000 0.592 204 L N -0.687 120.547 121.223 0.018 0.000 2.240 204 L HA -0.068 4.272 4.340 -0.000 0.000 0.211 204 L C 1.917 178.753 176.870 -0.056 0.000 1.106 204 L CA 0.833 55.680 54.840 0.011 0.000 0.793 204 L CB -0.209 41.869 42.059 0.032 0.000 0.927 204 L HN 0.157 nan 8.230 nan 0.000 0.446 205 V N -5.276 114.504 119.914 -0.224 0.000 3.432 205 V HA 0.550 4.670 4.120 -0.000 0.000 0.298 205 V C 0.431 176.394 176.094 -0.218 0.000 1.464 205 V CA -0.072 62.075 62.300 -0.255 0.000 1.046 205 V CB 0.180 31.651 31.823 -0.587 0.000 0.887 205 V HN 0.075 nan 8.190 nan 0.000 0.441 206 A N -0.097 122.611 122.820 -0.187 0.000 2.386 206 A HA 0.726 5.046 4.320 -0.000 0.000 0.311 206 A C 0.186 177.809 177.584 0.064 0.000 1.068 206 A CA -0.152 51.820 52.037 -0.108 0.000 0.743 206 A CB 1.502 20.371 19.000 -0.218 0.000 1.258 206 A HN 0.117 nan 8.150 nan 0.000 0.429 207 D N 0.569 121.014 120.400 0.075 0.000 2.249 207 D HA 0.083 4.723 4.640 -0.000 0.000 0.205 207 D C 0.040 176.462 176.300 0.203 0.000 0.962 207 D CA 1.391 55.468 54.000 0.128 0.000 0.860 207 D CB 0.356 41.199 40.800 0.072 0.000 0.955 207 D HN 0.522 nan 8.370 nan 0.000 0.505 208 K N 0.005 120.502 120.400 0.162 0.000 2.502 208 K HA 0.525 4.845 4.320 -0.000 0.000 0.257 208 K C -1.288 175.374 176.600 0.103 0.000 0.938 208 K CA -0.682 55.724 56.287 0.200 0.000 0.819 208 K CB 3.604 36.183 32.500 0.131 0.000 1.333 208 K HN -0.314 nan 8.250 nan 0.000 0.434 209 V N 3.581 123.587 119.914 0.153 0.000 2.531 209 V HA 0.484 4.604 4.120 -0.000 0.000 0.301 209 V C -0.794 175.514 176.094 0.357 0.000 1.034 209 V CA -0.825 61.539 62.300 0.108 0.000 0.865 209 V CB 1.529 33.269 31.823 -0.137 0.000 0.995 209 V HN 0.585 nan 8.190 nan 0.000 0.424 210 I N 4.830 125.582 120.570 0.305 0.000 2.433 210 I HA 0.541 4.711 4.170 -0.000 0.000 0.292 210 I C -0.487 175.851 176.117 0.368 0.000 1.001 210 I CA -0.614 60.901 61.300 0.359 0.000 1.119 210 I CB 2.146 40.282 38.000 0.226 0.000 1.289 210 I HN 0.277 nan 8.210 nan 0.000 0.438 211 V N 4.893 125.075 119.914 0.448 0.000 2.350 211 V HA 0.414 4.534 4.120 -0.000 0.000 0.285 211 V C -0.135 176.075 176.094 0.194 0.000 1.014 211 V CA -0.450 61.994 62.300 0.239 0.000 0.831 211 V CB 1.477 33.315 31.823 0.025 0.000 1.000 211 V HN 0.746 nan 8.190 nan 0.000 0.433 212 T N 3.688 118.320 114.554 0.130 0.000 2.767 212 T HA 0.570 4.920 4.350 -0.000 0.000 0.284 212 T C -0.144 174.590 174.700 0.056 0.000 0.973 212 T CA -0.251 61.911 62.100 0.103 0.000 0.996 212 T CB 1.407 70.322 68.868 0.078 0.000 0.927 212 T HN 0.617 nan 8.240 nan 0.000 0.456 213 S N 1.929 117.667 115.700 0.063 0.000 2.546 213 S HA 0.685 5.155 4.470 -0.000 0.000 0.274 213 S C -1.525 173.110 174.600 0.058 0.000 1.121 213 S CA -0.845 57.374 58.200 0.031 0.000 0.887 213 S CB 1.320 64.516 63.200 -0.007 0.000 1.094 213 S HN 0.563 nan 8.310 nan 0.000 0.474 214 K N 2.831 123.252 120.400 0.035 0.000 2.579 214 K HA 0.396 4.716 4.320 -0.000 0.000 0.250 214 K C -1.387 175.243 176.600 0.050 0.000 0.952 214 K CA -0.538 55.779 56.287 0.051 0.000 0.857 214 K CB 0.626 33.138 32.500 0.019 0.000 1.123 214 K HN 0.757 nan 8.250 nan 0.000 0.433 215 H N 3.332 122.390 119.070 -0.021 0.000 2.479 215 H HA 0.321 4.877 4.556 -0.000 0.000 0.335 215 H C 0.148 175.461 175.328 -0.026 0.000 1.142 215 H CA -0.251 55.774 56.048 -0.038 0.000 1.234 215 H CB 1.577 31.308 29.762 -0.052 0.000 1.503 215 H HN 0.643 nan 8.280 nan 0.000 0.510 216 N N 2.172 120.767 118.700 -0.174 0.000 2.192 216 N HA -0.166 4.574 4.740 -0.000 0.000 0.188 216 N C 0.443 176.042 175.510 0.148 0.000 1.013 216 N CA 0.976 54.009 53.050 -0.028 0.000 0.863 216 N CB 0.087 38.495 38.487 -0.131 0.000 0.990 216 N HN 0.546 nan 8.380 nan 0.000 0.430 217 N N 0.588 119.538 118.700 0.416 0.000 2.295 217 N HA 0.043 4.783 4.740 -0.000 0.000 0.221 217 N C -0.719 174.843 175.510 0.086 0.000 1.129 217 N CA 0.184 53.348 53.050 0.190 0.000 0.836 217 N CB 0.582 39.145 38.487 0.126 0.000 1.040 217 N HN 0.232 nan 8.380 nan 0.000 0.494 218 D N -1.051 119.415 120.400 0.110 0.000 2.665 218 D HA 0.170 4.810 4.640 -0.000 0.000 0.287 218 D C -0.680 175.691 176.300 0.118 0.000 1.266 218 D CA -0.299 53.746 54.000 0.075 0.000 0.830 218 D CB 1.218 42.021 40.800 0.006 0.000 1.356 218 D HN 0.024 nan 8.370 nan 0.000 0.437 219 T N -1.336 113.317 114.554 0.165 0.000 2.899 219 T HA 0.392 4.742 4.350 -0.000 0.000 0.284 219 T C 0.428 175.265 174.700 0.227 0.000 1.004 219 T CA -0.671 61.519 62.100 0.151 0.000 1.043 219 T CB 0.936 69.871 68.868 0.112 0.000 1.013 219 T HN 0.350 nan 8.240 nan 0.000 0.518 220 Q N 0.958 120.820 119.800 0.103 0.000 2.286 220 Q HA 0.114 4.454 4.340 -0.000 0.000 0.290 220 Q C -0.988 175.041 176.000 0.049 0.000 1.049 220 Q CA 0.440 56.299 55.803 0.092 0.000 0.923 220 Q CB 0.151 28.904 28.738 0.026 0.000 1.183 220 Q HN 0.778 nan 8.270 nan 0.000 0.383 221 H N 2.071 121.167 119.070 0.043 0.000 2.834 221 H HA 0.573 5.129 4.556 -0.000 0.000 0.369 221 H C -0.938 174.444 175.328 0.089 0.000 1.174 221 H CA -0.584 55.503 56.048 0.065 0.000 1.165 221 H CB 1.393 31.197 29.762 0.070 0.000 1.820 221 H HN 0.538 nan 8.280 nan 0.000 0.558 222 I N 1.109 121.813 120.570 0.222 0.000 2.465 222 I HA 0.176 4.346 4.170 -0.000 0.000 0.291 222 I C -1.193 175.111 176.117 0.312 0.000 1.014 222 I CA -0.620 60.812 61.300 0.219 0.000 1.093 222 I CB 1.782 39.867 38.000 0.141 0.000 1.267 222 I HN 0.444 nan 8.210 nan 0.000 0.431 223 W N 7.341 128.709 121.300 0.114 0.000 2.529 223 W HA 0.549 5.209 4.660 -0.000 0.000 0.321 223 W C -0.735 175.883 176.519 0.165 0.000 1.047 223 W CA -0.185 57.239 57.345 0.131 0.000 1.216 223 W CB 1.342 30.824 29.460 0.036 0.000 1.357 223 W HN 0.540 nan 8.180 nan 0.000 0.489 224 E N 3.802 123.905 120.200 -0.161 0.000 2.340 224 E HA 0.753 5.103 4.350 -0.000 0.000 0.273 224 E C -1.394 174.920 176.600 -0.477 0.000 0.891 224 E CA -1.045 55.264 56.400 -0.152 0.000 0.757 224 E CB 2.224 31.929 29.700 0.008 0.000 1.231 224 E HN 0.222 nan 8.360 nan 0.000 0.439 225 S N 0.847 116.429 115.700 -0.197 0.000 2.543 225 S HA 0.298 4.768 4.470 -0.000 0.000 0.274 225 S C -1.385 173.402 174.600 0.311 0.000 1.149 225 S CA -0.283 57.925 58.200 0.013 0.000 0.866 225 S CB 1.116 64.327 63.200 0.017 0.000 1.111 225 S HN 0.717 nan 8.310 nan 0.000 0.457 226 D N 1.614 122.156 120.400 0.237 0.000 2.395 226 D HA 0.185 4.825 4.640 -0.000 0.000 0.213 226 D C 0.943 177.224 176.300 -0.033 0.000 1.110 226 D CA 0.871 54.991 54.000 0.199 0.000 0.835 226 D CB 0.065 40.924 40.800 0.097 0.000 0.965 226 D HN 1.226 nan 8.370 nan 0.000 0.505 227 S N -0.628 115.033 115.700 -0.065 0.000 2.205 227 S HA -0.228 4.242 4.470 -0.000 0.000 0.252 227 S C 0.647 175.174 174.600 -0.121 0.000 1.223 227 S CA 0.620 58.536 58.200 -0.472 0.000 1.349 227 S CB -2.425 60.083 63.200 -1.154 0.000 1.671 227 S HN 0.329 nan 8.310 nan 0.000 0.604 228 N N 2.902 121.634 118.700 0.054 0.000 2.280 228 N HA 0.268 5.008 4.740 -0.000 0.000 0.192 228 N C 0.339 175.975 175.510 0.210 0.000 1.109 228 N CA 1.060 54.164 53.050 0.091 0.000 0.855 228 N CB 0.359 38.860 38.487 0.024 0.000 0.974 228 N HN 1.032 nan 8.380 nan 0.000 0.482 229 E N -0.619 119.792 120.200 0.353 0.000 2.373 229 E HA 0.235 4.585 4.350 -0.000 0.000 0.272 229 E C -1.583 175.102 176.600 0.141 0.000 1.231 229 E CA -0.976 55.533 56.400 0.181 0.000 0.906 229 E CB 0.547 30.251 29.700 0.006 0.000 1.397 229 E HN -0.082 nan 8.360 nan 0.000 0.410 230 F N -0.399 119.399 119.950 -0.253 0.000 2.654 230 F HA 0.837 5.364 4.527 -0.000 0.000 0.308 230 F C -1.352 174.305 175.800 -0.238 0.000 1.108 230 F CA -0.151 57.582 58.000 -0.445 0.000 0.957 230 F CB 1.905 40.387 39.000 -0.863 0.000 1.309 230 F HN 0.792 nan 8.300 nan 0.000 0.446 231 S N 1.151 116.809 115.700 -0.069 0.000 2.569 231 S HA 0.916 5.386 4.470 -0.000 0.000 0.280 231 S C -1.837 172.862 174.600 0.165 0.000 1.111 231 S CA -0.782 57.462 58.200 0.073 0.000 0.887 231 S CB 1.787 64.982 63.200 -0.007 0.000 1.095 231 S HN 0.925 nan 8.310 nan 0.000 0.476 232 V N 2.574 122.680 119.914 0.320 0.000 2.638 232 V HA 0.678 4.798 4.120 -0.000 0.000 0.306 232 V C -0.456 175.816 176.094 0.296 0.000 1.052 232 V CA -0.655 61.849 62.300 0.339 0.000 0.885 232 V CB 1.232 33.287 31.823 0.387 0.000 0.999 232 V HN 1.037 nan 8.190 nan 0.000 0.424 233 I N 1.355 122.076 120.570 0.251 0.000 2.894 233 I HA 0.971 5.141 4.170 -0.000 0.000 0.302 233 I C 0.120 176.246 176.117 0.015 0.000 1.188 233 I CA -1.115 60.276 61.300 0.151 0.000 1.014 233 I CB 2.222 40.258 38.000 0.060 0.000 1.242 233 I HN 0.625 nan 8.210 nan 0.000 0.430 234 A N 2.464 125.171 122.820 -0.188 0.000 2.498 234 A HA 0.118 4.438 4.320 -0.000 0.000 0.239 234 A C -0.129 177.293 177.584 -0.270 0.000 1.068 234 A CA 0.098 51.785 52.037 -0.582 0.000 0.766 234 A CB 0.020 18.816 19.000 -0.340 0.000 1.003 234 A HN 0.797 nan 8.150 nan 0.000 0.497 235 D N 3.072 123.320 120.400 -0.253 0.000 2.336 235 D HA 0.194 4.834 4.640 -0.000 0.000 0.249 235 D C -1.193 175.059 176.300 -0.081 0.000 1.213 235 D CA -1.669 52.271 54.000 -0.101 0.000 0.870 235 D CB 1.033 41.800 40.800 -0.056 0.000 1.076 235 D HN 0.285 nan 8.370 nan 0.000 0.483 236 P HA -0.081 nan 4.420 nan 0.000 0.228 236 P C 0.772 178.053 177.300 -0.032 0.000 1.151 236 P CA 0.472 63.547 63.100 -0.042 0.000 0.770 236 P CB 0.372 32.054 31.700 -0.030 0.000 0.786 237 R N -0.439 120.043 120.500 -0.029 0.000 2.299 237 R HA 0.252 4.592 4.340 -0.000 0.000 0.197 237 R C 1.389 177.673 176.300 -0.025 0.000 0.971 237 R CA 0.499 56.584 56.100 -0.024 0.000 1.030 237 R CB -0.360 29.927 30.300 -0.022 0.000 0.932 237 R HN 0.216 nan 8.270 nan 0.000 0.477 238 G N 1.646 110.428 108.800 -0.030 0.000 2.642 238 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.231 238 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.231 238 G C -0.725 174.163 174.900 -0.020 0.000 1.338 238 G CA -0.308 44.776 45.100 -0.026 0.000 0.883 238 G HN 0.357 nan 8.290 nan 0.000 0.570 239 N N 1.248 119.940 118.700 -0.013 0.000 2.508 239 N HA 0.334 5.074 4.740 -0.000 0.000 0.253 239 N C 1.635 177.135 175.510 -0.016 0.000 1.145 239 N CA 0.942 53.986 53.050 -0.009 0.000 0.973 239 N CB 0.302 38.786 38.487 -0.004 0.000 1.305 239 N HN 0.981 nan 8.380 nan 0.000 0.506 240 T N -0.106 114.435 114.554 -0.020 0.000 3.037 240 T HA 0.121 4.471 4.350 -0.000 0.000 0.252 240 T C 1.696 176.376 174.700 -0.033 0.000 1.073 240 T CA 0.171 62.254 62.100 -0.028 0.000 1.091 240 T CB -0.064 68.784 68.868 -0.034 0.000 0.935 240 T HN 0.315 nan 8.240 nan 0.000 0.488 241 L N 0.549 121.754 121.223 -0.029 0.000 2.375 241 L HA 0.358 4.698 4.340 -0.000 0.000 0.215 241 L C 2.511 179.357 176.870 -0.041 0.000 1.108 241 L CA 0.692 55.510 54.840 -0.037 0.000 0.830 241 L CB -0.717 41.324 42.059 -0.031 0.000 0.959 241 L HN 0.600 nan 8.230 nan 0.000 0.457 242 G N 0.690 109.470 108.800 -0.033 0.000 4.039 242 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.220 242 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.220 242 G C 0.566 175.441 174.900 -0.042 0.000 1.391 242 G CA 0.465 45.544 45.100 -0.036 0.000 0.920 242 G HN 0.365 nan 8.290 nan 0.000 0.599 243 R N -0.090 120.376 120.500 -0.056 0.000 2.633 243 R HA 0.547 4.887 4.340 -0.000 0.000 0.256 243 R C -0.030 176.219 176.300 -0.084 0.000 1.131 243 R CA 0.697 56.753 56.100 -0.074 0.000 0.994 243 R CB 0.707 30.948 30.300 -0.099 0.000 1.261 243 R HN 2.268 nan 8.270 nan 0.000 0.446 244 G N 0.977 109.728 108.800 -0.083 0.000 2.315 244 G HA2 0.058 4.018 3.960 -0.000 0.000 0.296 244 G HA3 0.058 4.018 3.960 -0.000 0.000 0.296 244 G C -1.535 173.327 174.900 -0.064 0.000 1.289 244 G CA -0.419 44.627 45.100 -0.089 0.000 0.996 244 G HN 0.578 nan 8.290 nan 0.000 0.487 245 T N 0.187 114.702 114.554 -0.065 0.000 2.933 245 T HA 0.700 5.050 4.350 -0.000 0.000 0.305 245 T C -0.814 173.874 174.700 -0.019 0.000 1.092 245 T CA -0.251 61.821 62.100 -0.046 0.000 1.008 245 T CB 2.016 70.837 68.868 -0.079 0.000 1.102 245 T HN 0.728 nan 8.240 nan 0.000 0.469 246 T N 3.535 118.098 114.554 0.016 0.000 2.786 246 T HA 0.500 4.850 4.350 -0.000 0.000 0.283 246 T C -0.250 174.514 174.700 0.106 0.000 0.992 246 T CA -0.637 61.500 62.100 0.061 0.000 0.954 246 T CB 0.374 69.277 68.868 0.059 0.000 0.934 246 T HN 0.355 nan 8.240 nan 0.000 0.440 247 I N 3.832 124.479 120.570 0.128 0.000 2.315 247 I HA 0.301 4.471 4.170 -0.000 0.000 0.291 247 I C 0.549 176.774 176.117 0.179 0.000 1.006 247 I CA -0.393 61.000 61.300 0.156 0.000 1.265 247 I CB 0.827 38.915 38.000 0.147 0.000 1.387 247 I HN 0.513 nan 8.210 nan 0.000 0.475 248 T N 7.770 122.433 114.554 0.182 0.000 2.770 248 T HA 0.583 4.933 4.350 -0.000 0.000 0.283 248 T C 0.066 174.781 174.700 0.025 0.000 0.988 248 T CA -0.450 61.727 62.100 0.128 0.000 0.957 248 T CB 1.191 70.197 68.868 0.229 0.000 0.930 248 T HN 0.261 nan 8.240 nan 0.000 0.443 249 L N 3.430 124.609 121.223 -0.074 0.000 2.287 249 L HA 0.539 4.879 4.340 -0.000 0.000 0.287 249 L C -0.237 176.578 176.870 -0.092 0.000 1.022 249 L CA -1.178 53.601 54.840 -0.102 0.000 0.814 249 L CB 1.648 43.606 42.059 -0.168 0.000 1.217 249 L HN 0.326 nan 8.230 nan 0.000 0.420 250 V N 5.236 125.121 119.914 -0.048 0.000 2.322 250 V HA 0.196 4.316 4.120 -0.000 0.000 0.258 250 V C 0.619 176.696 176.094 -0.028 0.000 1.074 250 V CA -0.363 61.925 62.300 -0.021 0.000 0.909 250 V CB 0.709 32.543 31.823 0.018 0.000 1.090 250 V HN 0.531 nan 8.190 nan 0.000 0.486 251 L N 4.815 126.018 121.223 -0.032 0.000 2.485 251 L HA 0.181 4.521 4.340 -0.000 0.000 0.275 251 L C 0.920 177.794 176.870 0.006 0.000 1.207 251 L CA 0.083 54.910 54.840 -0.023 0.000 0.855 251 L CB 0.147 42.217 42.059 0.019 0.000 1.114 251 L HN 0.535 nan 8.230 nan 0.000 0.485 252 K N 1.938 122.343 120.400 0.008 0.000 2.319 252 K HA -0.040 4.280 4.320 -0.000 0.000 0.265 252 K C 1.030 177.650 176.600 0.034 0.000 1.000 252 K CA -0.154 56.148 56.287 0.025 0.000 0.943 252 K CB 0.717 33.234 32.500 0.028 0.000 0.950 252 K HN 0.567 nan 8.250 nan 0.000 0.485 253 E N 2.118 122.336 120.200 0.030 0.000 2.130 253 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 253 E C 1.266 177.885 176.600 0.031 0.000 0.998 253 E CA 1.596 58.013 56.400 0.028 0.000 0.806 253 E CB 0.246 29.960 29.700 0.023 0.000 0.738 253 E HN 0.583 nan 8.360 nan 0.000 0.459 254 E N -0.272 119.949 120.200 0.035 0.000 2.427 254 E HA -0.062 4.288 4.350 -0.000 0.000 0.196 254 E C 0.971 177.601 176.600 0.050 0.000 1.028 254 E CA 0.784 57.206 56.400 0.036 0.000 0.864 254 E CB 0.252 29.975 29.700 0.038 0.000 0.813 254 E HN 0.236 nan 8.360 nan 0.000 0.514 255 A N 1.814 124.681 122.820 0.080 0.000 2.532 255 A HA 0.157 4.476 4.320 -0.000 0.000 0.273 255 A C 1.895 179.556 177.584 0.128 0.000 1.342 255 A CA 0.331 52.464 52.037 0.160 0.000 0.929 255 A CB -0.415 18.720 19.000 0.226 0.000 1.051 255 A HN 0.279 nan 8.150 nan 0.000 0.521 256 S N -0.327 115.401 115.700 0.046 0.000 2.442 256 S HA -0.200 4.270 4.470 -0.000 0.000 0.236 256 S C 1.396 175.996 174.600 -0.000 0.000 1.007 256 S CA 1.517 59.738 58.200 0.035 0.000 0.965 256 S CB -0.307 62.905 63.200 0.020 0.000 0.773 256 S HN 0.477 nan 8.310 nan 0.000 0.504 257 D N 0.831 121.167 120.400 -0.106 0.000 2.263 257 D HA -0.081 4.559 4.640 -0.000 0.000 0.208 257 D C 0.933 177.122 176.300 -0.185 0.000 0.971 257 D CA 0.806 54.692 54.000 -0.190 0.000 0.867 257 D CB -0.431 40.175 40.800 -0.322 0.000 0.929 257 D HN 0.679 nan 8.370 nan 0.000 0.492 258 Y N -0.465 119.894 120.300 0.099 0.000 2.578 258 Y HA 0.130 4.680 4.550 -0.000 0.000 0.297 258 Y C 1.694 177.666 175.900 0.120 0.000 1.176 258 Y CA 0.023 58.208 58.100 0.141 0.000 1.315 258 Y CB 0.144 38.728 38.460 0.206 0.000 1.031 258 Y HN 0.007 nan 8.280 nan 0.000 0.524 259 L N -0.739 120.588 121.223 0.175 0.000 2.554 259 L HA 0.081 4.421 4.340 -0.000 0.000 0.225 259 L C 0.456 177.406 176.870 0.133 0.000 1.104 259 L CA 0.114 55.040 54.840 0.144 0.000 0.866 259 L CB 0.120 42.239 42.059 0.101 0.000 1.047 259 L HN -0.008 nan 8.230 nan 0.000 0.468 260 E N 1.251 121.513 120.200 0.103 0.000 2.259 260 E HA 0.101 4.451 4.350 -0.000 0.000 0.281 260 E C 1.068 177.733 176.600 0.108 0.000 1.037 260 E CA -0.053 56.398 56.400 0.086 0.000 0.854 260 E CB 1.687 31.408 29.700 0.034 0.000 1.051 260 E HN 0.180 nan 8.360 nan 0.000 0.409 261 L N 2.214 123.507 121.223 0.118 0.000 1.990 261 L HA -0.311 4.029 4.340 -0.000 0.000 0.213 261 L C 1.897 178.813 176.870 0.076 0.000 1.072 261 L CA 2.151 57.063 54.840 0.119 0.000 0.755 261 L CB -0.624 41.492 42.059 0.096 0.000 0.889 261 L HN 0.533 nan 8.230 nan 0.000 0.432 262 D N -1.229 119.195 120.400 0.039 0.000 2.133 262 D HA -0.203 4.437 4.640 -0.000 0.000 0.195 262 D C 1.795 178.107 176.300 0.020 0.000 0.997 262 D CA 1.998 56.008 54.000 0.016 0.000 0.840 262 D CB -0.608 40.191 40.800 -0.002 0.000 0.947 262 D HN 0.149 nan 8.370 nan 0.000 0.452 263 T N 0.354 114.925 114.554 0.028 0.000 2.674 263 T HA -0.088 4.262 4.350 -0.000 0.000 0.265 263 T C 1.877 176.622 174.700 0.075 0.000 1.039 263 T CA 1.119 63.236 62.100 0.028 0.000 1.150 263 T CB -0.203 68.662 68.868 -0.004 0.000 0.864 263 T HN 0.120 nan 8.240 nan 0.000 0.427 264 I N 1.503 122.148 120.570 0.125 0.000 2.208 264 I HA -0.140 4.030 4.170 -0.000 0.000 0.245 264 I C 2.309 178.474 176.117 0.080 0.000 1.097 264 I CA 1.519 62.908 61.300 0.148 0.000 1.363 264 I CB -0.980 37.135 38.000 0.192 0.000 1.051 264 I HN 0.325 nan 8.210 nan 0.000 0.413 265 K N 0.526 120.966 120.400 0.066 0.000 2.032 265 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 265 K C 1.902 178.492 176.600 -0.017 0.000 1.048 265 K CA 1.390 57.698 56.287 0.035 0.000 0.927 265 K CB -0.228 32.290 32.500 0.030 0.000 0.712 265 K HN 0.332 nan 8.250 nan 0.000 0.441 266 N N 1.147 119.828 118.700 -0.032 0.000 2.069 266 N HA -0.155 4.584 4.740 -0.000 0.000 0.191 266 N C 1.956 177.365 175.510 -0.167 0.000 1.031 266 N CA 1.224 54.227 53.050 -0.078 0.000 0.852 266 N CB -0.302 38.147 38.487 -0.062 0.000 1.018 266 N HN 0.140 nan 8.380 nan 0.000 0.423 267 L N 0.414 121.529 121.223 -0.180 0.000 2.027 267 L HA -0.106 4.234 4.340 -0.000 0.000 0.206 267 L C 2.392 179.018 176.870 -0.407 0.000 1.074 267 L CA 0.741 55.337 54.840 -0.407 0.000 0.745 267 L CB -0.615 41.328 42.059 -0.193 0.000 0.898 267 L HN -0.057 nan 8.230 nan 0.000 0.433 268 V N 0.307 120.142 119.914 -0.131 0.000 2.287 268 V HA -0.344 3.776 4.120 -0.000 0.000 0.248 268 V C 2.561 178.624 176.094 -0.050 0.000 1.053 268 V CA 2.188 64.469 62.300 -0.032 0.000 1.027 268 V CB -0.574 31.272 31.823 0.037 0.000 0.646 268 V HN 0.449 nan 8.190 nan 0.000 0.447 269 K N 0.323 120.680 120.400 -0.071 0.000 2.209 269 K HA -0.213 4.107 4.320 -0.000 0.000 0.204 269 K C 2.170 178.721 176.600 -0.082 0.000 1.048 269 K CA 1.588 57.839 56.287 -0.060 0.000 0.940 269 K CB -0.128 32.341 32.500 -0.051 0.000 0.729 269 K HN 0.418 nan 8.250 nan 0.000 0.451 270 K N -0.658 119.630 120.400 -0.185 0.000 2.418 270 K HA -0.069 4.251 4.320 -0.000 0.000 0.195 270 K C 0.450 177.020 176.600 -0.051 0.000 1.035 270 K CA 0.716 56.878 56.287 -0.208 0.000 1.003 270 K CB 0.250 32.512 32.500 -0.397 0.000 0.793 270 K HN 0.323 nan 8.250 nan 0.000 0.494 271 Y N -1.024 119.261 120.300 -0.025 0.000 2.500 271 Y HA 0.194 4.744 4.550 -0.000 0.000 0.246 271 Y C 1.150 177.033 175.900 -0.028 0.000 1.146 271 Y CA -0.712 57.368 58.100 -0.033 0.000 1.230 271 Y CB 1.349 39.775 38.460 -0.057 0.000 1.214 271 Y HN 0.025 nan 8.280 nan 0.000 0.526 272 S N -0.389 115.374 115.700 0.105 0.000 2.559 272 S HA -0.058 4.412 4.470 -0.000 0.000 0.226 272 S C 1.605 176.216 174.600 0.019 0.000 1.000 272 S CA -0.191 58.039 58.200 0.050 0.000 0.948 272 S CB 0.329 63.540 63.200 0.019 0.000 0.870 272 S HN 0.415 nan 8.310 nan 0.000 0.497 273 Q N 0.702 120.516 119.800 0.024 0.000 2.181 273 Q HA -0.158 4.182 4.340 -0.000 0.000 0.205 273 Q C 1.324 177.322 176.000 -0.003 0.000 0.980 273 Q CA 1.796 57.601 55.803 0.004 0.000 0.862 273 Q CB -0.191 28.554 28.738 0.011 0.000 0.905 273 Q HN 0.692 nan 8.270 nan 0.000 0.429 274 F N -0.090 119.865 119.950 0.008 0.000 2.641 274 F HA 0.327 4.854 4.527 -0.000 0.000 0.302 274 F C 0.452 176.240 175.800 -0.019 0.000 1.098 274 F CA -0.523 57.472 58.000 -0.007 0.000 1.318 274 F CB 0.436 39.438 39.000 0.002 0.000 1.035 274 F HN -0.039 nan 8.300 nan 0.000 0.551 275 I N 1.530 122.093 120.570 -0.013 0.000 2.331 275 I HA 0.247 4.417 4.170 -0.000 0.000 0.292 275 I C 0.207 176.274 176.117 -0.084 0.000 0.998 275 I CA -0.666 60.628 61.300 -0.009 0.000 1.267 275 I CB 0.878 38.907 38.000 0.048 0.000 1.386 275 I HN 0.223 nan 8.210 nan 0.000 0.476 276 N N 4.782 123.354 118.700 -0.213 0.000 2.515 276 N HA -0.005 4.735 4.740 -0.000 0.000 0.185 276 N C -0.146 175.053 175.510 -0.518 0.000 1.109 276 N CA 0.631 53.444 53.050 -0.396 0.000 0.903 276 N CB 0.101 38.263 38.487 -0.541 0.000 0.969 276 N HN 0.341 nan 8.380 nan 0.000 0.450 277 F N 1.662 121.589 119.950 -0.040 0.000 2.425 277 F HA 0.377 4.904 4.527 -0.000 0.000 0.331 277 F C -1.787 173.971 175.800 -0.070 0.000 1.085 277 F CA -2.838 55.137 58.000 -0.041 0.000 1.028 277 F CB 0.982 39.962 39.000 -0.034 0.000 1.177 277 F HN -0.183 nan 8.300 nan 0.000 0.487 278 P HA 0.157 nan 4.420 nan 0.000 0.271 278 P C -0.643 176.527 177.300 -0.216 0.000 1.226 278 P CA 0.419 63.446 63.100 -0.121 0.000 0.765 278 P CB 0.803 32.466 31.700 -0.063 0.000 0.835 279 I N 4.752 125.116 120.570 -0.344 0.000 2.406 279 I HA 0.328 4.498 4.170 -0.000 0.000 0.290 279 I C -0.143 175.761 176.117 -0.355 0.000 0.999 279 I CA -0.900 60.270 61.300 -0.216 0.000 1.124 279 I CB 1.040 39.007 38.000 -0.055 0.000 1.289 279 I HN 0.303 nan 8.210 nan 0.000 0.441 280 Y N 4.615 124.962 120.300 0.078 0.000 2.509 280 Y HA 0.637 5.187 4.550 -0.000 0.000 0.341 280 Y C -0.069 176.051 175.900 0.367 0.000 1.038 280 Y CA -1.045 57.178 58.100 0.205 0.000 1.089 280 Y CB 2.055 40.624 38.460 0.181 0.000 1.241 280 Y HN 0.139 nan 8.280 nan 0.000 0.468 281 V N 1.574 121.859 119.914 0.618 0.000 2.588 281 V HA 0.119 4.239 4.120 -0.000 0.000 0.304 281 V C -0.928 175.537 176.094 0.619 0.000 1.042 281 V CA -1.212 61.427 62.300 0.564 0.000 0.877 281 V CB 1.859 33.877 31.823 0.325 0.000 0.996 281 V HN 0.858 nan 8.190 nan 0.000 0.425 282 W N 6.280 127.776 121.300 0.327 0.000 2.659 282 W HA 0.373 5.033 4.660 -0.000 0.000 0.342 282 W C 0.143 176.799 176.519 0.227 0.000 1.287 282 W CA 0.101 57.418 57.345 -0.047 0.000 1.460 282 W CB 0.893 30.152 29.460 -0.334 0.000 1.503 282 W HN 0.757 nan 8.180 nan 0.000 0.483 283 S N 3.296 118.907 115.700 -0.148 0.000 2.671 283 S HA 0.701 5.171 4.470 -0.000 0.000 0.299 283 S C -0.366 173.822 174.600 -0.686 0.000 1.116 283 S CA -0.857 57.216 58.200 -0.211 0.000 0.912 283 S CB 1.738 64.867 63.200 -0.119 0.000 1.130 283 S HN 0.402 nan 8.310 nan 0.000 0.501 284 S N 0.047 115.128 115.700 -1.031 0.000 2.578 284 S HA 0.766 5.236 4.470 -0.000 0.000 0.301 284 S C -0.916 173.278 174.600 -0.677 0.000 1.091 284 S CA -0.875 56.534 58.200 -1.317 0.000 1.032 284 S CB 1.118 63.086 63.200 -2.053 0.000 1.064 284 S HN 0.797 nan 8.310 nan 0.000 0.508 285 K N 0.382 120.454 120.400 -0.546 0.000 2.480 285 K HA 0.703 5.023 4.320 -0.000 0.000 0.258 285 K C -0.844 175.596 176.600 -0.266 0.000 0.990 285 K CA -0.787 55.306 56.287 -0.323 0.000 0.857 285 K CB 2.419 34.778 32.500 -0.236 0.000 1.384 285 K HN 0.746 nan 8.250 nan 0.000 0.446 329 T N 2.505 117.025 114.554 -0.056 0.000 2.749 329 T HA 0.596 4.946 4.350 -0.000 0.000 0.287 329 T C -0.155 174.477 174.700 -0.114 0.000 0.970 329 T CA 0.152 62.179 62.100 -0.122 0.000 0.980 329 T CB 0.938 69.745 68.868 -0.102 0.000 0.924 329 T HN 0.955 nan 8.240 nan 0.000 0.456 330 V N 1.023 120.805 119.914 -0.221 0.000 2.680 330 V HA 0.828 4.948 4.120 -0.000 0.000 0.309 330 V C -1.449 174.416 176.094 -0.382 0.000 1.052 330 V CA -1.366 60.839 62.300 -0.158 0.000 0.908 330 V CB 1.547 33.309 31.823 -0.101 0.000 1.001 330 V HN 0.840 nan 8.190 nan 0.000 0.431 331 W N 1.537 122.641 121.300 -0.326 0.000 2.570 331 W HA 0.846 5.506 4.660 -0.000 0.000 0.337 331 W C -0.200 175.742 176.519 -0.961 0.000 1.067 331 W CA 0.242 57.147 57.345 -0.734 0.000 1.229 331 W CB 1.592 30.547 29.460 -0.841 0.000 1.355 331 W HN 0.932 nan 8.180 nan 0.000 0.555 332 D N -0.009 119.728 120.400 -1.105 0.000 2.783 332 D HA 0.161 4.801 4.640 -0.000 0.000 0.253 332 D C -1.808 174.212 176.300 -0.467 0.000 1.206 332 D CA -1.056 52.493 54.000 -0.753 0.000 0.740 332 D CB 0.652 41.324 40.800 -0.214 0.000 1.313 332 D HN 0.270 nan 8.370 nan 0.000 0.427 333 W N 1.568 122.960 121.300 0.154 0.000 2.264 333 W HA 0.291 4.951 4.660 -0.000 0.000 0.331 333 W C 0.807 177.444 176.519 0.197 0.000 1.364 333 W CA -0.074 57.423 57.345 0.254 0.000 1.253 333 W CB 0.427 29.974 29.460 0.144 0.000 1.215 333 W HN 0.178 nan 8.180 nan 0.000 0.561 334 E N 3.669 124.167 120.200 0.497 0.000 2.165 334 E HA 0.228 4.578 4.350 -0.000 0.000 0.266 334 E C -1.224 175.599 176.600 0.372 0.000 0.889 334 E CA -1.209 55.387 56.400 0.327 0.000 0.756 334 E CB 1.111 30.901 29.700 0.151 0.000 1.131 334 E HN 0.388 nan 8.360 nan 0.000 0.411 335 L N 5.039 126.443 121.223 0.303 0.000 2.499 335 L HA 0.037 4.377 4.340 -0.000 0.000 0.273 335 L C 0.495 177.344 176.870 -0.035 0.000 1.195 335 L CA 0.554 55.389 54.840 -0.009 0.000 0.882 335 L CB 0.611 42.657 42.059 -0.023 0.000 1.133 335 L HN 0.796 nan 8.230 nan 0.000 0.483 336 M N 3.131 122.667 119.600 -0.107 0.000 2.414 336 M HA 0.209 4.689 4.480 -0.000 0.000 0.251 336 M C -0.128 176.132 176.300 -0.067 0.000 1.116 336 M CA 0.230 55.501 55.300 -0.049 0.000 1.056 336 M CB -1.067 31.524 32.600 -0.016 0.000 1.388 336 M HN 0.838 nan 8.290 nan 0.000 0.487 337 N N 0.000 118.634 118.700 -0.110 0.000 1.763 337 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 337 N CA 0.000 53.000 53.050 -0.083 0.000 0.885 337 N CB 0.000 38.444 38.487 -0.072 0.000 1.341 337 N HN 0.000 nan 8.380 nan 0.000 0.667