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 2hg1_1_A DATA FIRST_RESID 65 DATA SEQUENCE GSHMLREKSE KFAFQAEVNR MMKLIINSLY KNKEIFLREL ISNASDALDK DATA SEQUENCE IRLISLTDEN ALAGNEELTV KIKCDKEKNL LHVTDTGVGM TREELVKNLG DATA SEQUENCE TIXXXGTSEF LNKMTEAQEX XQSTSELIGQ FGVGFYSAFL VADKVIVTSK DATA SEQUENCE HNNDTQHIWE SDSNEFSVIA DPRGNTLGRG TTITLVLKEE ASDYLELDTI DATA SEQUENCE KNLVKKYSQF INFPIYVWSS KXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXTVWDWE 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 0.000 174.996 174.900 0.160 0.000 0.946 65 G CA 0.000 45.179 45.100 0.132 0.000 0.502 66 S N -0.211 115.568 115.700 0.132 0.000 2.535 66 S HA 0.024 4.494 4.470 -0.000 0.000 0.214 66 S C 2.007 176.645 174.600 0.064 0.000 0.980 66 S CA 0.724 58.967 58.200 0.072 0.000 0.907 66 S CB -0.472 62.753 63.200 0.041 0.000 0.790 66 S HN 0.665 nan 8.310 nan 0.000 0.510 67 H N 1.873 120.940 119.070 -0.005 0.000 2.390 67 H HA -0.063 4.493 4.556 -0.000 0.000 0.298 67 H C 1.797 177.118 175.328 -0.012 0.000 1.106 67 H CA 1.691 57.734 56.048 -0.009 0.000 1.297 67 H CB -0.707 29.051 29.762 -0.006 0.000 1.375 67 H HN 0.516 nan 8.280 nan 0.000 0.509 68 M N -0.029 119.053 119.600 -0.864 0.000 2.132 68 M HA -0.066 4.414 4.480 -0.000 0.000 0.263 68 M C 1.764 177.905 176.300 -0.264 0.000 1.065 68 M CA 1.221 56.136 55.300 -0.642 0.000 1.122 68 M CB 0.062 32.342 32.600 -0.534 0.000 1.365 68 M HN 0.205 nan 8.290 nan 0.000 0.411 69 L N -0.367 120.757 121.223 -0.166 0.000 2.209 69 L HA 0.005 4.345 4.340 -0.000 0.000 0.207 69 L C 2.292 179.113 176.870 -0.082 0.000 1.094 69 L CA 1.466 56.248 54.840 -0.097 0.000 0.790 69 L CB -0.645 41.379 42.059 -0.058 0.000 0.932 69 L HN 0.196 nan 8.230 nan 0.000 0.447 70 R N -0.296 120.161 120.500 -0.071 0.000 2.148 70 R HA -0.066 4.274 4.340 -0.000 0.000 0.227 70 R C 1.939 178.204 176.300 -0.058 0.000 1.103 70 R CA 1.257 57.329 56.100 -0.047 0.000 0.983 70 R CB -0.225 30.062 30.300 -0.020 0.000 0.874 70 R HN 0.491 nan 8.270 nan 0.000 0.451 71 E N 1.023 121.173 120.200 -0.083 0.000 2.476 71 E HA 0.031 4.381 4.350 -0.000 0.000 0.199 71 E C 0.470 177.000 176.600 -0.117 0.000 1.021 71 E CA -0.045 56.303 56.400 -0.086 0.000 0.907 71 E CB -0.175 29.480 29.700 -0.076 0.000 0.974 71 E HN 0.267 nan 8.360 nan 0.000 0.489 72 K N 0.232 120.556 120.400 -0.127 0.000 3.016 72 K HA -0.190 4.130 4.320 -0.000 0.000 0.262 72 K C 1.197 177.676 176.600 -0.203 0.000 1.043 72 K CA 0.591 56.792 56.287 -0.144 0.000 0.761 72 K CB -2.374 30.049 32.500 -0.129 0.000 1.230 72 K HN 0.595 nan 8.250 nan 0.000 0.485 73 S N -0.854 114.723 115.700 -0.205 0.000 2.660 73 S HA -0.077 4.393 4.470 -0.000 0.000 0.228 73 S C 1.019 175.435 174.600 -0.307 0.000 0.966 73 S CA 0.650 58.696 58.200 -0.257 0.000 0.940 73 S CB 0.067 63.166 63.200 -0.168 0.000 0.773 73 S HN 0.479 nan 8.310 nan 0.000 0.535 74 E N 0.597 120.667 120.200 -0.218 0.000 2.472 74 E HA 0.131 4.481 4.350 -0.000 0.000 0.196 74 E C -0.141 176.398 176.600 -0.101 0.000 1.033 74 E CA 0.064 56.436 56.400 -0.047 0.000 0.886 74 E CB 0.292 30.011 29.700 0.032 0.000 0.944 74 E HN 0.317 nan 8.360 nan 0.000 0.492 75 K N 1.074 121.255 120.400 -0.364 0.000 2.201 75 K HA 0.382 4.702 4.320 -0.000 0.000 0.278 75 K C -0.614 175.575 176.600 -0.686 0.000 1.027 75 K CA -0.096 55.984 56.287 -0.344 0.000 0.909 75 K CB 0.844 33.191 32.500 -0.255 0.000 1.062 75 K HN -0.133 nan 8.250 nan 0.000 0.465 76 F N -0.150 119.430 119.950 -0.617 0.000 2.620 76 F HA 0.579 5.106 4.527 -0.000 0.000 0.320 76 F C 0.110 175.379 175.800 -0.883 0.000 1.069 76 F CA -1.232 56.285 58.000 -0.806 0.000 0.953 76 F CB 1.541 39.805 39.000 -1.227 0.000 1.322 76 F HN 0.460 nan 8.300 nan 0.000 0.479 77 A N 0.873 123.480 122.820 -0.354 0.000 2.340 77 A HA 0.773 5.093 4.320 -0.000 0.000 0.331 77 A C -1.200 176.356 177.584 -0.046 0.000 1.140 77 A CA -0.505 51.428 52.037 -0.172 0.000 0.801 77 A CB 0.408 19.388 19.000 -0.033 0.000 1.234 77 A HN 0.542 nan 8.150 nan 0.000 0.469 78 F N 0.538 120.588 119.950 0.165 0.000 2.406 78 F HA 0.278 4.804 4.527 -0.000 0.000 0.327 78 F C 1.261 177.173 175.800 0.187 0.000 1.153 78 F CA 0.599 58.788 58.000 0.315 0.000 1.218 78 F CB 0.861 40.028 39.000 0.278 0.000 1.215 78 F HN 0.698 nan 8.300 nan 0.000 0.570 79 Q N 1.758 121.801 119.800 0.404 0.000 2.352 79 Q HA 0.289 4.629 4.340 -0.000 0.000 0.260 79 Q C 0.884 177.000 176.000 0.193 0.000 0.976 79 Q CA 0.023 55.972 55.803 0.243 0.000 0.881 79 Q CB 1.504 30.371 28.738 0.216 0.000 1.235 79 Q HN 0.881 nan 8.270 nan 0.000 0.419 80 A N 3.858 126.754 122.820 0.127 0.000 1.884 80 A HA -0.313 4.007 4.320 -0.000 0.000 0.219 80 A C 1.650 179.272 177.584 0.064 0.000 1.197 80 A CA 2.232 54.318 52.037 0.082 0.000 0.637 80 A CB -0.710 18.326 19.000 0.060 0.000 0.827 80 A HN 0.958 nan 8.150 nan 0.000 0.450 81 E N -0.478 119.768 120.200 0.076 0.000 2.130 81 E HA -0.129 4.221 4.350 -0.000 0.000 0.196 81 E C 1.941 178.571 176.600 0.050 0.000 0.998 81 E CA 1.313 57.753 56.400 0.067 0.000 0.806 81 E CB -0.490 29.265 29.700 0.091 0.000 0.738 81 E HN 0.406 nan 8.360 nan 0.000 0.459 82 V N 1.506 121.463 119.914 0.072 0.000 2.427 82 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 82 V C 1.745 177.726 176.094 -0.188 0.000 1.051 82 V CA 1.597 63.884 62.300 -0.022 0.000 1.048 82 V CB -0.507 31.408 31.823 0.153 0.000 0.666 82 V HN 0.281 nan 8.190 nan 0.000 0.456 83 N N 0.689 119.328 118.700 -0.102 0.000 2.084 83 N HA -0.138 4.602 4.740 -0.000 0.000 0.190 83 N C 1.980 177.406 175.510 -0.140 0.000 1.030 83 N CA 1.419 54.370 53.050 -0.166 0.000 0.849 83 N CB -0.353 38.093 38.487 -0.068 0.000 1.012 83 N HN 0.483 nan 8.380 nan 0.000 0.423 84 R N 0.472 120.929 120.500 -0.072 0.000 2.096 84 R HA -0.045 4.295 4.340 -0.000 0.000 0.235 84 R C 2.255 178.521 176.300 -0.056 0.000 1.127 84 R CA 0.991 57.059 56.100 -0.053 0.000 0.968 84 R CB -0.312 29.975 30.300 -0.021 0.000 0.861 84 R HN 0.293 nan 8.270 nan 0.000 0.440 85 M N 0.382 119.946 119.600 -0.059 0.000 2.132 85 M HA -0.147 4.333 4.480 -0.000 0.000 0.263 85 M C 2.150 178.410 176.300 -0.066 0.000 1.065 85 M CA 1.608 56.898 55.300 -0.015 0.000 1.122 85 M CB 0.072 32.688 32.600 0.026 0.000 1.365 85 M HN 0.117 nan 8.290 nan 0.000 0.411 86 M N -0.056 119.405 119.600 -0.230 0.000 2.108 86 M HA -0.254 4.225 4.480 -0.000 0.000 0.261 86 M C 1.981 178.231 176.300 -0.083 0.000 1.066 86 M CA 1.813 56.991 55.300 -0.203 0.000 1.107 86 M CB -0.515 31.860 32.600 -0.376 0.000 1.356 86 M HN 0.239 nan 8.290 nan 0.000 0.406 87 K N 0.496 120.838 120.400 -0.098 0.000 2.026 87 K HA -0.091 4.229 4.320 -0.000 0.000 0.208 87 K C 1.929 178.513 176.600 -0.026 0.000 1.048 87 K CA 1.168 57.418 56.287 -0.062 0.000 0.929 87 K CB -0.321 32.139 32.500 -0.067 0.000 0.713 87 K HN 0.291 nan 8.250 nan 0.000 0.439 88 L N 0.973 122.182 121.223 -0.023 0.000 1.989 88 L HA -0.229 4.111 4.340 -0.000 0.000 0.211 88 L C 2.450 179.331 176.870 0.018 0.000 1.071 88 L CA 1.320 56.150 54.840 -0.017 0.000 0.749 88 L CB -0.500 41.537 42.059 -0.037 0.000 0.890 88 L HN 0.188 nan 8.230 nan 0.000 0.431 89 I N -0.203 120.405 120.570 0.063 0.000 2.163 89 I HA -0.338 3.832 4.170 -0.000 0.000 0.243 89 I C 2.442 178.612 176.117 0.089 0.000 1.085 89 I CA 1.646 63.013 61.300 0.112 0.000 1.347 89 I CB -0.232 37.883 38.000 0.192 0.000 1.044 89 I HN 0.191 nan 8.210 nan 0.000 0.408 90 I N 0.674 121.287 120.570 0.072 0.000 2.361 90 I HA -0.279 3.891 4.170 -0.000 0.000 0.251 90 I C 1.914 178.056 176.117 0.041 0.000 1.133 90 I CA 1.689 63.026 61.300 0.061 0.000 1.413 90 I CB -0.465 37.559 38.000 0.041 0.000 1.073 90 I HN 0.313 nan 8.210 nan 0.000 0.424 91 N N -0.006 118.708 118.700 0.023 0.000 2.207 91 N HA -0.141 4.599 4.740 -0.000 0.000 0.182 91 N C 2.008 177.530 175.510 0.020 0.000 1.020 91 N CA 1.412 54.471 53.050 0.015 0.000 0.858 91 N CB -0.027 38.459 38.487 -0.002 0.000 0.991 91 N HN 0.279 nan 8.380 nan 0.000 0.427 92 S N 0.908 116.620 115.700 0.021 0.000 2.368 92 S HA -0.025 4.444 4.470 -0.000 0.000 0.224 92 S C 1.575 176.199 174.600 0.040 0.000 1.029 92 S CA 0.772 58.984 58.200 0.022 0.000 0.988 92 S CB -0.506 62.701 63.200 0.011 0.000 0.838 92 S HN 0.204 nan 8.310 nan 0.000 0.462 93 L N 1.160 122.416 121.223 0.057 0.000 2.627 93 L HA 0.200 4.540 4.340 -0.000 0.000 0.232 93 L C 2.796 179.712 176.870 0.077 0.000 1.150 93 L CA 0.418 55.301 54.840 0.072 0.000 0.917 93 L CB -1.229 40.883 42.059 0.088 0.000 1.104 93 L HN 0.534 nan 8.230 nan 0.000 0.445 94 Y N 0.356 120.693 120.300 0.062 0.000 2.241 94 Y HA -0.313 4.237 4.550 -0.000 0.000 0.286 94 Y C 2.515 178.457 175.900 0.071 0.000 1.166 94 Y CA 2.149 60.286 58.100 0.062 0.000 1.203 94 Y CB -0.821 37.666 38.460 0.044 0.000 0.977 94 Y HN 0.409 nan 8.280 nan 0.000 0.529 95 K N -0.119 120.321 120.400 0.067 0.000 2.393 95 K HA 0.129 4.449 4.320 -0.000 0.000 0.193 95 K C 0.837 177.491 176.600 0.089 0.000 1.026 95 K CA 0.645 56.974 56.287 0.070 0.000 1.064 95 K CB -0.070 32.462 32.500 0.054 0.000 0.833 95 K HN 0.642 nan 8.250 nan 0.000 0.521 96 N N 0.584 119.345 118.700 0.101 0.000 2.644 96 N HA 0.136 4.876 4.740 -0.000 0.000 0.313 96 N C 0.003 175.608 175.510 0.157 0.000 1.863 96 N CA -0.085 53.039 53.050 0.123 0.000 0.918 96 N CB 0.460 39.009 38.487 0.103 0.000 1.320 96 N HN 0.334 nan 8.380 nan 0.000 0.490 97 K N 0.225 120.739 120.400 0.189 0.000 2.152 97 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 97 K C 1.573 178.381 176.600 0.347 0.000 1.048 97 K CA 1.109 57.538 56.287 0.237 0.000 0.933 97 K CB 0.211 32.856 32.500 0.243 0.000 0.721 97 K HN 0.426 nan 8.250 nan 0.000 0.447 98 E N 1.403 121.827 120.200 0.373 0.000 2.331 98 E HA -0.200 4.150 4.350 -0.000 0.000 0.199 98 E C 1.661 178.319 176.600 0.097 0.000 1.008 98 E CA 0.877 57.493 56.400 0.360 0.000 0.843 98 E CB -0.252 29.692 29.700 0.407 0.000 0.761 98 E HN 0.249 nan 8.360 nan 0.000 0.507 99 I N 2.058 122.679 120.570 0.086 0.000 2.530 99 I HA -0.223 3.947 4.170 -0.000 0.000 0.257 99 I C 2.335 178.321 176.117 -0.217 0.000 1.179 99 I CA 0.886 62.120 61.300 -0.111 0.000 1.440 99 I CB -1.211 36.781 38.000 -0.014 0.000 1.087 99 I HN 0.151 nan 8.210 nan 0.000 0.440 100 F N 0.814 120.698 119.950 -0.111 0.000 2.126 100 F HA -0.229 4.298 4.527 -0.000 0.000 0.299 100 F C 2.222 177.931 175.800 -0.152 0.000 1.096 100 F CA 1.133 59.044 58.000 -0.147 0.000 1.255 100 F CB -1.227 37.660 39.000 -0.189 0.000 0.997 100 F HN -0.003 nan 8.300 nan 0.000 0.479 101 L N 1.272 121.553 121.223 -1.570 0.000 2.046 101 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 101 L C 2.776 179.378 176.870 -0.447 0.000 1.077 101 L CA 1.812 56.066 54.840 -0.977 0.000 0.747 101 L CB -1.088 40.474 42.059 -0.829 0.000 0.896 101 L HN 0.341 nan 8.230 nan 0.000 0.432 102 R N -0.757 119.338 120.500 -0.674 0.000 2.091 102 R HA -0.164 4.176 4.340 -0.000 0.000 0.238 102 R C 1.971 178.065 176.300 -0.343 0.000 1.136 102 R CA 1.549 57.194 56.100 -0.758 0.000 0.959 102 R CB -0.085 29.363 30.300 -1.419 0.000 0.856 102 R HN 0.405 nan 8.270 nan 0.000 0.437 103 E N 0.628 120.668 120.200 -0.266 0.000 2.152 103 E HA -0.131 4.218 4.350 -0.000 0.000 0.192 103 E C 2.104 178.661 176.600 -0.070 0.000 0.983 103 E CA 0.740 57.066 56.400 -0.123 0.000 0.818 103 E CB -0.076 29.585 29.700 -0.064 0.000 0.758 103 E HN 0.428 nan 8.360 nan 0.000 0.467 104 L N 0.383 121.565 121.223 -0.067 0.000 2.027 104 L HA -0.091 4.249 4.340 -0.000 0.000 0.206 104 L C 2.560 179.420 176.870 -0.018 0.000 1.074 104 L CA 0.871 55.706 54.840 -0.009 0.000 0.745 104 L CB -0.411 41.665 42.059 0.029 0.000 0.898 104 L HN 0.079 nan 8.230 nan 0.000 0.433 105 I N -0.645 119.905 120.570 -0.033 0.000 2.264 105 I HA -0.320 3.850 4.170 -0.000 0.000 0.248 105 I C 2.849 178.965 176.117 -0.002 0.000 1.111 105 I CA 1.419 62.717 61.300 -0.003 0.000 1.382 105 I CB -0.226 37.783 38.000 0.016 0.000 1.060 105 I HN 0.262 nan 8.210 nan 0.000 0.418 106 S N 1.016 116.701 115.700 -0.025 0.000 2.383 106 S HA -0.152 4.318 4.470 -0.000 0.000 0.227 106 S C 1.814 176.400 174.600 -0.023 0.000 1.026 106 S CA 1.449 59.641 58.200 -0.014 0.000 0.981 106 S CB -0.213 62.966 63.200 -0.036 0.000 0.818 106 S HN 0.408 nan 8.310 nan 0.000 0.472 107 N N 1.718 120.394 118.700 -0.039 0.000 2.244 107 N HA 0.072 4.812 4.740 -0.000 0.000 0.183 107 N C 1.849 177.318 175.510 -0.068 0.000 1.016 107 N CA 1.199 54.211 53.050 -0.063 0.000 0.866 107 N CB -0.779 37.666 38.487 -0.069 0.000 0.980 107 N HN 0.521 nan 8.380 nan 0.000 0.430 108 A N 0.282 123.072 122.820 -0.049 0.000 1.877 108 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 108 A C 2.463 179.996 177.584 -0.084 0.000 1.186 108 A CA 1.892 53.888 52.037 -0.069 0.000 0.620 108 A CB -0.969 18.007 19.000 -0.040 0.000 0.822 108 A HN 0.308 nan 8.150 nan 0.000 0.443 109 S N -0.134 115.563 115.700 -0.005 0.000 2.359 109 S HA -0.222 4.248 4.470 -0.000 0.000 0.224 109 S C 1.678 176.307 174.600 0.048 0.000 1.035 109 S CA 1.929 60.185 58.200 0.094 0.000 1.018 109 S CB -0.573 62.724 63.200 0.163 0.000 0.876 109 S HN 0.576 nan 8.310 nan 0.000 0.448 110 D N 1.393 121.793 120.400 -0.000 0.000 2.117 110 D HA -0.007 4.633 4.640 -0.000 0.000 0.197 110 D C 2.240 178.497 176.300 -0.072 0.000 0.987 110 D CA 1.345 55.332 54.000 -0.021 0.000 0.829 110 D CB -0.773 39.996 40.800 -0.052 0.000 0.961 110 D HN 0.497 nan 8.370 nan 0.000 0.460 111 A N 0.473 123.223 122.820 -0.117 0.000 1.972 111 A HA -0.121 4.198 4.320 -0.000 0.000 0.219 111 A C 2.344 179.801 177.584 -0.212 0.000 1.169 111 A CA 0.932 52.879 52.037 -0.150 0.000 0.635 111 A CB -0.690 18.218 19.000 -0.155 0.000 0.810 111 A HN 0.218 nan 8.150 nan 0.000 0.446 112 L N -0.800 120.222 121.223 -0.335 0.000 2.109 112 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 112 L C 1.981 178.624 176.870 -0.378 0.000 1.086 112 L CA 1.066 55.528 54.840 -0.631 0.000 0.760 112 L CB -0.517 40.642 42.059 -1.500 0.000 0.910 112 L HN 0.292 nan 8.230 nan 0.000 0.437 113 D N 0.419 120.778 120.400 -0.069 0.000 2.117 113 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 113 D C 2.148 178.464 176.300 0.027 0.000 0.987 113 D CA 1.148 55.232 54.000 0.141 0.000 0.829 113 D CB 0.004 40.891 40.800 0.146 0.000 0.961 113 D HN 0.256 nan 8.370 nan 0.000 0.460 114 K N 0.176 120.556 120.400 -0.033 0.000 2.032 114 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 114 K C 2.143 178.709 176.600 -0.056 0.000 1.048 114 K CA 0.623 56.884 56.287 -0.044 0.000 0.927 114 K CB -0.173 32.291 32.500 -0.060 0.000 0.712 114 K HN 0.052 nan 8.250 nan 0.000 0.441 115 I N 1.396 121.909 120.570 -0.095 0.000 2.394 115 I HA -0.204 3.966 4.170 -0.000 0.000 0.251 115 I C 2.301 178.382 176.117 -0.060 0.000 1.136 115 I CA 1.223 62.461 61.300 -0.103 0.000 1.425 115 I CB -0.164 37.748 38.000 -0.148 0.000 1.079 115 I HN 0.038 nan 8.210 nan 0.000 0.425 116 R N -0.101 120.382 120.500 -0.029 0.000 2.092 116 R HA -0.112 4.228 4.340 -0.000 0.000 0.231 116 R C 2.245 178.558 176.300 0.022 0.000 1.119 116 R CA 1.444 57.562 56.100 0.029 0.000 0.970 116 R CB -0.228 30.150 30.300 0.130 0.000 0.864 116 R HN 0.370 nan 8.270 nan 0.000 0.440 117 L N 0.242 121.474 121.223 0.014 0.000 2.056 117 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 117 L C 2.344 179.211 176.870 -0.005 0.000 1.078 117 L CA 1.166 56.011 54.840 0.007 0.000 0.749 117 L CB -0.272 41.789 42.059 0.004 0.000 0.901 117 L HN 0.237 nan 8.230 nan 0.000 0.433 118 I N -0.320 120.239 120.570 -0.018 0.000 2.361 118 I HA -0.280 3.890 4.170 -0.000 0.000 0.251 118 I C 2.719 178.823 176.117 -0.021 0.000 1.133 118 I CA 1.459 62.745 61.300 -0.023 0.000 1.413 118 I CB -0.332 37.643 38.000 -0.041 0.000 1.073 118 I HN 0.348 nan 8.210 nan 0.000 0.424 119 S N 1.185 116.872 115.700 -0.021 0.000 2.442 119 S HA -0.097 4.373 4.470 -0.000 0.000 0.236 119 S C 1.919 176.515 174.600 -0.007 0.000 1.007 119 S CA 0.751 58.941 58.200 -0.016 0.000 0.965 119 S CB -0.692 62.500 63.200 -0.013 0.000 0.773 119 S HN 0.439 nan 8.310 nan 0.000 0.504 120 L N 1.600 122.821 121.223 -0.003 0.000 2.056 120 L HA -0.041 4.299 4.340 -0.000 0.000 0.207 120 L C 2.908 179.777 176.870 -0.003 0.000 1.078 120 L CA 1.633 56.473 54.840 -0.000 0.000 0.749 120 L CB -0.967 41.093 42.059 0.002 0.000 0.901 120 L HN 0.613 nan 8.230 nan 0.000 0.433 121 T N -5.724 108.827 114.554 -0.005 0.000 3.023 121 T HA 0.063 4.413 4.350 -0.000 0.000 0.253 121 T C 0.356 175.052 174.700 -0.006 0.000 1.038 121 T CA -0.286 61.811 62.100 -0.005 0.000 0.962 121 T CB 0.179 69.044 68.868 -0.004 0.000 1.018 121 T HN -0.006 nan 8.240 nan 0.000 0.521 122 D N 1.175 121.569 120.400 -0.009 0.000 2.461 122 D HA 0.458 5.098 4.640 -0.000 0.000 0.240 122 D C 1.159 177.451 176.300 -0.013 0.000 1.094 122 D CA -0.047 53.946 54.000 -0.011 0.000 0.868 122 D CB 1.531 42.322 40.800 -0.016 0.000 1.062 122 D HN 0.275 nan 8.370 nan 0.000 0.530 123 E N 3.287 123.481 120.200 -0.010 0.000 2.209 123 E HA -0.193 4.157 4.350 -0.000 0.000 0.196 123 E C 0.859 177.451 176.600 -0.013 0.000 0.993 123 E CA 1.192 57.587 56.400 -0.009 0.000 0.819 123 E CB -0.468 29.228 29.700 -0.007 0.000 0.745 123 E HN 0.479 nan 8.360 nan 0.000 0.477 124 N N -0.669 118.022 118.700 -0.015 0.000 2.321 124 N HA 0.394 5.134 4.740 -0.000 0.000 0.242 124 N C 1.460 176.952 175.510 -0.029 0.000 1.141 124 N CA 0.637 53.676 53.050 -0.019 0.000 0.864 124 N CB 0.924 39.402 38.487 -0.014 0.000 1.100 124 N HN 0.436 nan 8.380 nan 0.000 0.510 125 A N 0.622 123.422 122.820 -0.033 0.000 1.877 125 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 125 A C 1.754 179.302 177.584 -0.061 0.000 1.186 125 A CA 0.985 52.992 52.037 -0.051 0.000 0.620 125 A CB -0.377 18.594 19.000 -0.047 0.000 0.822 125 A HN 0.287 nan 8.150 nan 0.000 0.443 126 L N -0.461 120.734 121.223 -0.047 0.000 2.653 126 L HA 0.178 4.518 4.340 -0.000 0.000 0.232 126 L C 2.430 179.275 176.870 -0.042 0.000 1.169 126 L CA 0.199 55.010 54.840 -0.049 0.000 0.951 126 L CB -0.374 41.663 42.059 -0.037 0.000 1.181 126 L HN 0.403 nan 8.230 nan 0.000 0.460 127 A N 1.038 123.836 122.820 -0.038 0.000 1.892 127 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 127 A C 2.330 179.895 177.584 -0.032 0.000 1.188 127 A CA 1.999 54.018 52.037 -0.030 0.000 0.631 127 A CB -0.969 18.016 19.000 -0.025 0.000 0.822 127 A HN 0.457 nan 8.150 nan 0.000 0.447 128 G N -1.952 106.824 108.800 -0.040 0.000 2.598 128 G HA2 0.084 4.044 3.960 -0.000 0.000 0.215 128 G HA3 0.084 4.044 3.960 -0.000 0.000 0.215 128 G C 0.445 175.319 174.900 -0.043 0.000 1.131 128 G CA 0.841 45.917 45.100 -0.040 0.000 0.785 128 G HN 0.518 nan 8.290 nan 0.000 0.539 129 N N -1.586 117.085 118.700 -0.047 0.000 3.429 129 N HA 0.153 4.893 4.740 -0.000 0.000 0.221 129 N C 0.546 176.026 175.510 -0.049 0.000 1.195 129 N CA 0.524 53.544 53.050 -0.050 0.000 0.938 129 N CB 0.212 38.662 38.487 -0.062 0.000 1.609 129 N HN 0.087 nan 8.380 nan 0.000 0.704 130 E N 1.722 121.900 120.200 -0.037 0.000 2.409 130 E HA -0.113 4.237 4.350 -0.000 0.000 0.198 130 E C 0.621 177.205 176.600 -0.026 0.000 1.024 130 E CA 1.155 57.538 56.400 -0.028 0.000 0.861 130 E CB -0.301 29.389 29.700 -0.018 0.000 0.788 130 E HN 0.755 nan 8.360 nan 0.000 0.521 131 E N -0.907 119.270 120.200 -0.037 0.000 2.280 131 E HA 0.545 4.895 4.350 -0.000 0.000 0.264 131 E C -0.443 176.132 176.600 -0.042 0.000 1.064 131 E CA -0.769 55.614 56.400 -0.029 0.000 0.900 131 E CB 1.207 30.880 29.700 -0.046 0.000 1.123 131 E HN 0.208 nan 8.360 nan 0.000 0.418 132 L N 2.524 123.743 121.223 -0.007 0.000 2.433 132 L HA 0.344 4.684 4.340 -0.000 0.000 0.256 132 L C -0.481 176.396 176.870 0.012 0.000 1.063 132 L CA -0.420 54.393 54.840 -0.044 0.000 0.922 132 L CB 1.067 43.153 42.059 0.044 0.000 1.238 132 L HN 0.806 nan 8.230 nan 0.000 0.466 133 T N -1.305 113.222 114.554 -0.044 0.000 2.804 133 T HA 0.765 5.115 4.350 -0.000 0.000 0.290 133 T C -0.717 173.962 174.700 -0.035 0.000 1.099 133 T CA -0.778 61.339 62.100 0.028 0.000 1.011 133 T CB 2.511 71.434 68.868 0.092 0.000 1.291 133 T HN -0.077 nan 8.240 nan 0.000 0.523 134 V N 1.253 121.177 119.914 0.018 0.000 2.525 134 V HA 0.587 4.707 4.120 -0.000 0.000 0.299 134 V C -0.680 175.433 176.094 0.031 0.000 1.034 134 V CA -0.797 61.505 62.300 0.002 0.000 0.863 134 V CB 1.620 33.456 31.823 0.021 0.000 0.999 134 V HN 0.887 nan 8.190 nan 0.000 0.423 135 K N 5.403 125.795 120.400 -0.013 0.000 2.345 135 K HA 0.708 5.028 4.320 -0.000 0.000 0.255 135 K C -1.274 175.472 176.600 0.244 0.000 0.934 135 K CA -0.549 55.732 56.287 -0.010 0.000 0.801 135 K CB 2.703 34.845 32.500 -0.596 0.000 1.137 135 K HN 0.528 nan 8.250 nan 0.000 0.424 136 I N 2.871 123.702 120.570 0.436 0.000 2.378 136 I HA 0.321 4.491 4.170 -0.000 0.000 0.291 136 I C -0.368 176.058 176.117 0.514 0.000 0.992 136 I CA -0.733 60.812 61.300 0.408 0.000 1.154 136 I CB 1.472 39.655 38.000 0.306 0.000 1.315 136 I HN 0.330 nan 8.210 nan 0.000 0.448 137 K N 5.044 125.693 120.400 0.415 0.000 2.345 137 K HA 0.567 4.887 4.320 -0.000 0.000 0.255 137 K C -1.514 175.267 176.600 0.303 0.000 0.934 137 K CA -0.577 55.919 56.287 0.348 0.000 0.801 137 K CB 2.274 34.905 32.500 0.219 0.000 1.137 137 K HN 0.565 nan 8.250 nan 0.000 0.424 138 C N 1.924 121.385 119.300 0.268 0.000 2.281 138 C HA 0.268 4.728 4.460 -0.000 0.000 0.325 138 C C -0.135 174.945 174.990 0.150 0.000 1.282 138 C CA -0.818 58.325 59.018 0.208 0.000 1.640 138 C CB 0.170 28.044 27.740 0.224 0.000 2.288 138 C HN 0.690 nan 8.230 nan 0.000 0.507 139 D N 2.342 122.809 120.400 0.110 0.000 2.485 139 D HA 0.245 4.885 4.640 -0.000 0.000 0.256 139 D C 1.015 177.347 176.300 0.053 0.000 1.141 139 D CA -0.062 53.977 54.000 0.066 0.000 0.942 139 D CB 0.857 41.710 40.800 0.088 0.000 1.003 139 D HN 0.694 nan 8.370 nan 0.000 0.507 140 K N 1.954 122.392 120.400 0.064 0.000 2.032 140 K HA -0.236 4.084 4.320 -0.000 0.000 0.209 140 K C 1.997 178.623 176.600 0.044 0.000 1.048 140 K CA 2.221 58.547 56.287 0.065 0.000 0.927 140 K CB -1.353 31.197 32.500 0.083 0.000 0.712 140 K HN 0.527 nan 8.250 nan 0.000 0.441 141 E N 1.428 121.648 120.200 0.032 0.000 2.130 141 E HA -0.203 4.147 4.350 -0.000 0.000 0.196 141 E C 2.079 178.691 176.600 0.021 0.000 0.998 141 E CA 1.849 58.262 56.400 0.023 0.000 0.806 141 E CB -0.492 29.214 29.700 0.010 0.000 0.738 141 E HN 0.760 nan 8.360 nan 0.000 0.459 142 K N -0.956 119.457 120.400 0.022 0.000 2.374 142 K HA 0.099 4.419 4.320 -0.000 0.000 0.196 142 K C 0.504 177.113 176.600 0.015 0.000 1.023 142 K CA 0.355 56.654 56.287 0.021 0.000 1.103 142 K CB 0.390 32.910 32.500 0.032 0.000 0.848 142 K HN 0.334 nan 8.250 nan 0.000 0.528 143 N N 1.284 119.994 118.700 0.018 0.000 2.758 143 N HA -0.171 4.569 4.740 -0.000 0.000 0.248 143 N C -1.537 173.963 175.510 -0.016 0.000 1.076 143 N CA 0.607 53.665 53.050 0.014 0.000 0.696 143 N CB -1.321 37.175 38.487 0.015 0.000 0.979 143 N HN 0.151 nan 8.380 nan 0.000 0.550 144 L N -0.269 120.929 121.223 -0.041 0.000 2.401 144 L HA 0.665 5.005 4.340 -0.000 0.000 0.266 144 L C -0.490 176.270 176.870 -0.183 0.000 0.991 144 L CA -1.184 53.564 54.840 -0.154 0.000 0.818 144 L CB 1.733 43.641 42.059 -0.252 0.000 1.321 144 L HN 0.051 nan 8.230 nan 0.000 0.413 145 L N 2.458 123.554 121.223 -0.213 0.000 2.333 145 L HA 0.541 4.881 4.340 -0.000 0.000 0.280 145 L C -0.901 175.860 176.870 -0.182 0.000 1.004 145 L CA 0.057 54.847 54.840 -0.082 0.000 0.820 145 L CB 1.021 43.114 42.059 0.057 0.000 1.247 145 L HN 0.431 nan 8.230 nan 0.000 0.416 146 H N 4.613 123.753 119.070 0.116 0.000 2.489 146 H HA 0.582 5.138 4.556 -0.000 0.000 0.343 146 H C -1.115 174.291 175.328 0.131 0.000 1.086 146 H CA -0.635 55.477 56.048 0.106 0.000 1.198 146 H CB 2.223 32.039 29.762 0.089 0.000 1.490 146 H HN 0.377 nan 8.280 nan 0.000 0.504 147 V N 3.905 123.953 119.914 0.224 0.000 2.349 147 V HA 0.199 4.319 4.120 -0.000 0.000 0.284 147 V C 0.047 176.211 176.094 0.117 0.000 1.014 147 V CA -0.494 61.904 62.300 0.163 0.000 0.826 147 V CB 1.576 33.474 31.823 0.124 0.000 1.009 147 V HN 0.776 nan 8.190 nan 0.000 0.431 148 T N 4.102 118.712 114.554 0.094 0.000 2.807 148 T HA 0.597 4.947 4.350 -0.000 0.000 0.279 148 T C -0.680 174.008 174.700 -0.020 0.000 0.993 148 T CA -0.555 61.563 62.100 0.031 0.000 0.970 148 T CB 1.496 70.376 68.868 0.020 0.000 0.950 148 T HN 0.921 nan 8.240 nan 0.000 0.441 149 D N 0.126 120.496 120.400 -0.049 0.000 2.419 149 D HA 0.467 5.107 4.640 -0.000 0.000 0.234 149 D C 0.305 176.537 176.300 -0.114 0.000 1.014 149 D CA -0.817 53.127 54.000 -0.093 0.000 0.919 149 D CB 1.095 41.827 40.800 -0.114 0.000 1.366 149 D HN 0.392 nan 8.370 nan 0.000 0.490 150 T N -1.360 113.106 114.554 -0.146 0.000 3.242 150 T HA 0.534 4.884 4.350 -0.000 0.000 0.253 150 T C 0.830 175.423 174.700 -0.179 0.000 0.946 150 T CA -0.573 61.443 62.100 -0.141 0.000 0.944 150 T CB -0.254 68.539 68.868 -0.126 0.000 1.122 150 T HN 0.512 nan 8.240 nan 0.000 0.546 151 G N 0.463 109.146 108.800 -0.195 0.000 2.504 151 G HA2 0.342 4.302 3.960 -0.000 0.000 0.257 151 G HA3 0.342 4.302 3.960 -0.000 0.000 0.257 151 G C 1.057 175.847 174.900 -0.184 0.000 1.451 151 G CA -0.197 44.772 45.100 -0.220 0.000 1.059 151 G HN 0.216 nan 8.290 nan 0.000 0.550 152 V N 0.177 119.984 119.914 -0.179 0.000 2.720 152 V HA 0.236 4.356 4.120 -0.000 0.000 0.256 152 V C 1.671 177.644 176.094 -0.202 0.000 1.082 152 V CA 2.456 64.634 62.300 -0.204 0.000 1.101 152 V CB -1.241 30.494 31.823 -0.147 0.000 0.693 152 V HN 1.942 nan 8.190 nan 0.000 0.479 153 G N -0.171 108.563 108.800 -0.111 0.000 2.698 153 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.233 153 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.233 153 G C -0.507 174.432 174.900 0.065 0.000 1.352 153 G CA 0.213 45.288 45.100 -0.043 0.000 0.879 153 G HN 0.537 nan 8.290 nan 0.000 0.567 154 M N 0.821 120.463 119.600 0.070 0.000 2.371 154 M HA 0.412 4.892 4.480 -0.000 0.000 0.287 154 M C 0.625 176.902 176.300 -0.038 0.000 1.149 154 M CA -0.298 55.001 55.300 -0.002 0.000 0.929 154 M CB 2.597 35.115 32.600 -0.136 0.000 1.683 154 M HN 1.133 nan 8.290 nan 0.000 0.470 155 T N -1.530 112.907 114.554 -0.194 0.000 2.726 155 T HA 0.266 4.616 4.350 -0.000 0.000 0.294 155 T C 1.033 175.593 174.700 -0.233 0.000 1.013 155 T CA -0.421 61.554 62.100 -0.209 0.000 0.996 155 T CB 1.198 69.879 68.868 -0.312 0.000 1.016 155 T HN 0.860 nan 8.240 nan 0.000 0.529 156 R N 0.309 120.596 120.500 -0.356 0.000 2.091 156 R HA -0.153 4.187 4.340 -0.000 0.000 0.238 156 R C 2.063 178.203 176.300 -0.267 0.000 1.136 156 R CA 1.883 57.685 56.100 -0.496 0.000 0.959 156 R CB -0.421 29.380 30.300 -0.831 0.000 0.856 156 R HN 0.773 nan 8.270 nan 0.000 0.437 157 E N 0.599 120.670 120.200 -0.214 0.000 2.077 157 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 157 E C 1.829 178.325 176.600 -0.172 0.000 0.989 157 E CA 1.711 58.018 56.400 -0.155 0.000 0.800 157 E CB -0.036 29.590 29.700 -0.125 0.000 0.746 157 E HN 0.499 nan 8.360 nan 0.000 0.452 158 E N 0.024 120.103 120.200 -0.202 0.000 2.150 158 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 158 E C 2.045 178.491 176.600 -0.256 0.000 0.985 158 E CA 0.470 56.743 56.400 -0.212 0.000 0.814 158 E CB -0.068 29.501 29.700 -0.218 0.000 0.752 158 E HN 0.223 nan 8.360 nan 0.000 0.466 159 L N 0.448 121.516 121.223 -0.258 0.000 2.046 159 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 159 L C 2.437 179.105 176.870 -0.337 0.000 1.077 159 L CA 0.824 55.467 54.840 -0.328 0.000 0.747 159 L CB -0.418 41.540 42.059 -0.168 0.000 0.896 159 L HN 0.061 nan 8.230 nan 0.000 0.432 160 V N 0.022 119.793 119.914 -0.239 0.000 2.261 160 V HA -0.315 3.805 4.120 -0.000 0.000 0.246 160 V C 2.534 178.516 176.094 -0.186 0.000 1.047 160 V CA 2.093 64.238 62.300 -0.258 0.000 1.015 160 V CB -0.521 31.097 31.823 -0.343 0.000 0.642 160 V HN 0.441 nan 8.190 nan 0.000 0.446 161 K N 0.150 120.459 120.400 -0.151 0.000 2.007 161 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 161 K C 2.036 178.569 176.600 -0.112 0.000 1.047 161 K CA 1.801 58.034 56.287 -0.090 0.000 0.937 161 K CB -0.204 32.247 32.500 -0.081 0.000 0.718 161 K HN 0.404 nan 8.250 nan 0.000 0.438 162 N N 0.836 119.421 118.700 -0.192 0.000 2.166 162 N HA -0.124 4.616 4.740 -0.000 0.000 0.186 162 N C 1.663 177.013 175.510 -0.266 0.000 1.019 162 N CA 1.139 54.054 53.050 -0.226 0.000 0.856 162 N CB -0.051 38.260 38.487 -0.293 0.000 0.993 162 N HN 0.251 nan 8.380 nan 0.000 0.426 163 L N -1.529 119.464 121.223 -0.384 0.000 2.408 163 L HA 0.253 4.593 4.340 -0.000 0.000 0.215 163 L C 1.900 178.807 176.870 0.061 0.000 1.081 163 L CA 0.544 55.145 54.840 -0.398 0.000 0.840 163 L CB -0.101 41.317 42.059 -1.068 0.000 1.002 163 L HN 0.145 nan 8.230 nan 0.000 0.468 164 G N -0.417 108.338 108.800 -0.075 0.000 3.088 164 G HA2 0.098 4.058 3.960 -0.000 0.000 0.217 164 G HA3 0.098 4.058 3.960 -0.000 0.000 0.217 164 G C 0.583 175.688 174.900 0.342 0.000 1.159 164 G CA 0.779 45.968 45.100 0.147 0.000 0.760 164 G HN 0.351 nan 8.290 nan 0.000 0.550 165 T N -2.809 111.882 114.554 0.229 0.000 2.778 165 T HA 0.745 5.095 4.350 -0.000 0.000 0.293 165 T C -0.945 173.860 174.700 0.174 0.000 1.144 165 T CA -0.755 61.466 62.100 0.203 0.000 1.010 165 T CB 2.419 71.368 68.868 0.135 0.000 1.325 165 T HN 0.241 nan 8.240 nan 0.000 0.515 171 T N 0.542 115.159 114.554 0.105 0.000 2.708 171 T HA -0.043 4.307 4.350 -0.000 0.000 0.266 171 T C 2.988 177.705 174.700 0.028 0.000 1.037 171 T CA 2.560 64.694 62.100 0.056 0.000 1.146 171 T CB -0.142 68.798 68.868 0.120 0.000 0.865 171 T HN 0.614 nan 8.240 nan 0.000 0.435 172 S N 1.132 116.853 115.700 0.036 0.000 2.368 172 S HA -0.012 4.458 4.470 -0.000 0.000 0.224 172 S C 2.318 176.917 174.600 -0.001 0.000 1.029 172 S CA 1.982 60.193 58.200 0.018 0.000 0.988 172 S CB -0.970 62.242 63.200 0.021 0.000 0.838 172 S HN 0.643 nan 8.310 nan 0.000 0.462 173 E N 0.403 120.609 120.200 0.010 0.000 2.058 173 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 173 E C 1.819 178.403 176.600 -0.026 0.000 0.997 173 E CA 1.563 57.963 56.400 0.001 0.000 0.801 173 E CB -1.149 28.569 29.700 0.030 0.000 0.746 173 E HN 0.738 nan 8.360 nan 0.000 0.450 174 F N 1.228 121.045 119.950 -0.223 0.000 2.216 174 F HA 0.045 4.572 4.527 -0.000 0.000 0.300 174 F C 2.780 178.448 175.800 -0.219 0.000 1.085 174 F CA 1.970 59.775 58.000 -0.326 0.000 1.326 174 F CB -0.388 38.145 39.000 -0.779 0.000 1.027 174 F HN 0.312 nan 8.300 nan 0.000 0.497 175 L N 0.061 121.219 121.223 -0.108 0.000 2.017 175 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 175 L C 2.241 179.013 176.870 -0.164 0.000 1.073 175 L CA 2.773 57.540 54.840 -0.121 0.000 0.745 175 L CB -2.578 39.461 42.059 -0.035 0.000 0.894 175 L HN 0.476 nan 8.230 nan 0.000 0.432 176 N N -0.050 118.575 118.700 -0.125 0.000 2.250 176 N HA -0.072 4.667 4.740 -0.000 0.000 0.181 176 N C 2.373 177.795 175.510 -0.146 0.000 1.017 176 N CA 2.713 55.698 53.050 -0.109 0.000 0.866 176 N CB -0.682 37.766 38.487 -0.065 0.000 0.985 176 N HN 0.901 nan 8.380 nan 0.000 0.429 177 K N 0.360 120.648 120.400 -0.187 0.000 2.057 177 K HA 0.097 4.417 4.320 -0.000 0.000 0.207 177 K C 2.147 178.580 176.600 -0.277 0.000 1.049 177 K CA 1.721 57.888 56.287 -0.200 0.000 0.931 177 K CB -0.714 31.674 32.500 -0.186 0.000 0.714 177 K HN 0.455 nan 8.250 nan 0.000 0.440 178 M N 1.048 120.378 119.600 -0.450 0.000 2.077 178 M HA -0.091 4.389 4.480 -0.000 0.000 0.261 178 M C 2.423 178.586 176.300 -0.228 0.000 1.070 178 M CA 2.149 57.191 55.300 -0.431 0.000 1.125 178 M CB -1.103 31.139 32.600 -0.597 0.000 1.339 178 M HN 0.480 nan 8.290 nan 0.000 0.409 179 T N 0.893 115.335 114.554 -0.186 0.000 2.720 179 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 179 T C 2.023 176.669 174.700 -0.091 0.000 1.037 179 T CA 2.305 64.336 62.100 -0.115 0.000 1.144 179 T CB -0.539 68.273 68.868 -0.093 0.000 0.864 179 T HN 0.656 nan 8.240 nan 0.000 0.444 180 E N 0.940 121.083 120.200 -0.096 0.000 2.150 180 E HA 0.222 4.572 4.350 -0.000 0.000 0.193 180 E C 2.125 178.685 176.600 -0.066 0.000 0.985 180 E CA 1.166 57.524 56.400 -0.070 0.000 0.814 180 E CB -0.886 28.775 29.700 -0.065 0.000 0.752 180 E HN 0.640 nan 8.360 nan 0.000 0.466 181 A N -0.864 121.904 122.820 -0.088 0.000 2.235 181 A HA 0.341 4.660 4.320 -0.000 0.000 0.208 181 A C 2.324 179.876 177.584 -0.053 0.000 1.172 181 A CA 1.913 53.908 52.037 -0.071 0.000 0.786 181 A CB -0.214 18.729 19.000 -0.094 0.000 0.804 181 A HN 0.663 nan 8.150 nan 0.000 0.479 182 Q N -1.575 118.191 119.800 -0.056 0.000 2.431 182 Q HA 0.431 4.770 4.340 -0.000 0.000 0.244 182 Q C 1.122 177.104 176.000 -0.029 0.000 0.880 182 Q CA 1.114 56.894 55.803 -0.038 0.000 0.954 182 Q CB -0.602 28.109 28.738 -0.044 0.000 1.105 182 Q HN 0.882 nan 8.270 nan 0.000 0.558 187 S N -0.163 115.544 115.700 0.012 0.000 2.513 187 S HA 0.523 4.993 4.470 -0.000 0.000 0.276 187 S C 0.908 175.521 174.600 0.021 0.000 1.254 187 S CA 0.587 58.800 58.200 0.022 0.000 1.053 187 S CB 0.529 63.748 63.200 0.031 0.000 0.958 187 S HN 1.638 nan 8.310 nan 0.000 0.491 188 T N 0.771 115.342 114.554 0.027 0.000 3.023 188 T HA 0.057 4.407 4.350 -0.000 0.000 0.253 188 T C 1.929 176.672 174.700 0.072 0.000 1.038 188 T CA 0.485 62.604 62.100 0.031 0.000 0.962 188 T CB -0.350 68.525 68.868 0.011 0.000 1.018 188 T HN 0.643 nan 8.240 nan 0.000 0.521 189 S N 2.014 117.754 115.700 0.067 0.000 2.374 189 S HA -0.181 4.289 4.470 -0.000 0.000 0.227 189 S C 2.203 176.850 174.600 0.079 0.000 1.037 189 S CA 1.702 59.944 58.200 0.070 0.000 1.024 189 S CB -1.185 62.048 63.200 0.055 0.000 0.861 189 S HN 0.801 nan 8.310 nan 0.000 0.456 190 E N 1.679 121.924 120.200 0.076 0.000 2.047 190 E HA 0.127 4.477 4.350 -0.000 0.000 0.191 190 E C 2.119 178.794 176.600 0.125 0.000 0.987 190 E CA 1.221 57.670 56.400 0.081 0.000 0.799 190 E CB -1.071 28.667 29.700 0.064 0.000 0.752 190 E HN 0.653 nan 8.360 nan 0.000 0.449 191 L N -0.290 121.027 121.223 0.156 0.000 1.989 191 L HA -0.134 4.206 4.340 -0.000 0.000 0.211 191 L C 2.928 180.052 176.870 0.423 0.000 1.071 191 L CA 1.585 56.591 54.840 0.278 0.000 0.749 191 L CB -0.417 41.768 42.059 0.210 0.000 0.890 191 L HN 0.322 nan 8.230 nan 0.000 0.431 192 I N -0.335 120.459 120.570 0.374 0.000 2.194 192 I HA -0.267 3.903 4.170 -0.000 0.000 0.246 192 I C 2.556 178.799 176.117 0.209 0.000 1.093 192 I CA 1.583 63.107 61.300 0.373 0.000 1.355 192 I CB -0.851 37.312 38.000 0.271 0.000 1.046 192 I HN 0.326 nan 8.210 nan 0.000 0.413 193 G N -0.421 108.463 108.800 0.141 0.000 2.408 193 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.217 193 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.217 193 G C 1.591 176.529 174.900 0.064 0.000 1.150 193 G CA 0.333 45.475 45.100 0.070 0.000 0.776 193 G HN 0.382 nan 8.290 nan 0.000 0.542 194 Q N -1.084 118.782 119.800 0.110 0.000 2.083 194 Q HA 0.033 4.373 4.340 -0.000 0.000 0.198 194 Q C 2.010 178.059 176.000 0.082 0.000 0.969 194 Q CA 0.811 56.673 55.803 0.097 0.000 0.838 194 Q CB -0.161 28.659 28.738 0.137 0.000 0.900 194 Q HN 0.492 nan 8.270 nan 0.000 0.436 195 F N 0.086 119.992 119.950 -0.075 0.000 2.802 195 F HA 0.166 4.693 4.527 -0.000 0.000 0.300 195 F C 1.031 176.696 175.800 -0.225 0.000 1.168 195 F CA 0.947 58.793 58.000 -0.256 0.000 1.433 195 F CB 0.112 38.649 39.000 -0.772 0.000 1.115 195 F HN 0.145 nan 8.300 nan 0.000 0.582 196 G N 1.013 109.718 108.800 -0.158 0.000 2.273 196 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.280 196 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.280 196 G C 0.457 175.272 174.900 -0.142 0.000 1.047 196 G CA 0.501 45.493 45.100 -0.180 0.000 0.869 196 G HN 1.032 nan 8.290 nan 0.000 0.502 197 V N -2.943 116.979 119.914 0.013 0.000 3.085 197 V HA 0.658 4.778 4.120 -0.000 0.000 0.345 197 V C 1.878 178.082 176.094 0.184 0.000 1.397 197 V CA 1.025 63.408 62.300 0.139 0.000 1.165 197 V CB 0.230 32.255 31.823 0.337 0.000 1.153 197 V HN 0.753 nan 8.190 nan 0.000 0.495 198 G N 0.350 109.210 108.800 0.100 0.000 2.498 198 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.219 198 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.219 198 G C 1.089 176.016 174.900 0.045 0.000 1.119 198 G CA 0.941 46.094 45.100 0.089 0.000 0.766 198 G HN 0.588 nan 8.290 nan 0.000 0.552 199 F N 1.321 121.159 119.950 -0.186 0.000 2.087 199 F HA -0.225 4.302 4.527 -0.000 0.000 0.299 199 F C 2.277 177.923 175.800 -0.257 0.000 1.100 199 F CA 1.362 59.176 58.000 -0.311 0.000 1.226 199 F CB -0.337 38.332 39.000 -0.552 0.000 0.983 199 F HN 0.229 nan 8.300 nan 0.000 0.479 200 Y N 0.766 121.050 120.300 -0.027 0.000 2.403 200 Y HA -0.177 4.373 4.550 -0.000 0.000 0.291 200 Y C 2.925 178.807 175.900 -0.030 0.000 1.143 200 Y CA 1.120 59.211 58.100 -0.015 0.000 1.257 200 Y CB -1.611 36.974 38.460 0.209 0.000 0.984 200 Y HN 0.265 nan 8.280 nan 0.000 0.550 201 S N -0.335 115.418 115.700 0.089 0.000 2.500 201 S HA -0.160 4.310 4.470 -0.000 0.000 0.239 201 S C 2.144 176.728 174.600 -0.027 0.000 0.989 201 S CA 0.627 58.877 58.200 0.084 0.000 0.951 201 S CB -0.626 62.638 63.200 0.108 0.000 0.759 201 S HN 0.377 nan 8.310 nan 0.000 0.523 202 A N 0.780 123.456 122.820 -0.241 0.000 2.067 202 A HA 0.178 4.498 4.320 -0.000 0.000 0.219 202 A C 1.603 178.896 177.584 -0.485 0.000 1.158 202 A CA 0.812 52.576 52.037 -0.455 0.000 0.661 202 A CB -0.934 17.684 19.000 -0.637 0.000 0.801 202 A HN 0.549 nan 8.150 nan 0.000 0.452 203 F N -0.162 119.680 119.950 -0.181 0.000 2.546 203 F HA 0.021 4.548 4.527 -0.000 0.000 0.298 203 F C 1.774 177.505 175.800 -0.116 0.000 1.120 203 F CA 0.474 58.402 58.000 -0.121 0.000 1.456 203 F CB -0.413 38.556 39.000 -0.051 0.000 1.088 203 F HN 0.128 nan 8.300 nan 0.000 0.572 204 L N -0.584 120.647 121.223 0.014 0.000 2.217 204 L HA -0.121 4.219 4.340 -0.000 0.000 0.211 204 L C 1.994 178.820 176.870 -0.073 0.000 1.107 204 L CA 0.978 55.819 54.840 0.002 0.000 0.783 204 L CB -0.324 41.751 42.059 0.027 0.000 0.919 204 L HN 0.151 nan 8.230 nan 0.000 0.442 205 V N -5.257 114.503 119.914 -0.258 0.000 3.556 205 V HA 0.535 4.655 4.120 -0.000 0.000 0.287 205 V C 0.524 176.462 176.094 -0.262 0.000 1.422 205 V CA -0.015 62.098 62.300 -0.311 0.000 1.038 205 V CB 0.018 31.402 31.823 -0.730 0.000 0.850 205 V HN 0.096 nan 8.190 nan 0.000 0.437 206 A N -0.100 122.584 122.820 -0.227 0.000 2.386 206 A HA 0.715 5.035 4.320 -0.000 0.000 0.311 206 A C 0.200 177.804 177.584 0.034 0.000 1.068 206 A CA -0.176 51.774 52.037 -0.144 0.000 0.743 206 A CB 1.552 20.393 19.000 -0.265 0.000 1.258 206 A HN 0.097 nan 8.150 nan 0.000 0.429 207 D N 0.537 120.968 120.400 0.051 0.000 2.213 207 D HA 0.077 4.717 4.640 -0.000 0.000 0.205 207 D C 0.002 176.413 176.300 0.184 0.000 0.961 207 D CA 1.407 55.474 54.000 0.112 0.000 0.853 207 D CB 0.344 41.181 40.800 0.062 0.000 0.967 207 D HN 0.510 nan 8.370 nan 0.000 0.496 208 K N 0.313 120.791 120.400 0.130 0.000 2.468 208 K HA 0.490 4.810 4.320 -0.000 0.000 0.252 208 K C -1.224 175.421 176.600 0.075 0.000 0.932 208 K CA -0.618 55.770 56.287 0.169 0.000 0.794 208 K CB 3.562 36.132 32.500 0.116 0.000 1.241 208 K HN -0.289 nan 8.250 nan 0.000 0.428 209 V N 4.437 124.423 119.914 0.119 0.000 2.495 209 V HA 0.520 4.640 4.120 -0.000 0.000 0.298 209 V C -0.369 175.914 176.094 0.314 0.000 1.031 209 V CA -0.778 61.548 62.300 0.043 0.000 0.871 209 V CB 1.444 33.113 31.823 -0.257 0.000 0.988 209 V HN 0.618 nan 8.190 nan 0.000 0.432 210 I N 4.560 125.288 120.570 0.263 0.000 2.465 210 I HA 0.568 4.738 4.170 -0.000 0.000 0.291 210 I C -0.858 175.455 176.117 0.326 0.000 1.014 210 I CA -0.897 60.603 61.300 0.333 0.000 1.093 210 I CB 2.318 40.441 38.000 0.205 0.000 1.267 210 I HN 0.260 nan 8.210 nan 0.000 0.431 211 V N 4.347 124.498 119.914 0.395 0.000 2.376 211 V HA 0.356 4.476 4.120 -0.000 0.000 0.287 211 V C -0.159 176.037 176.094 0.170 0.000 1.015 211 V CA -0.448 61.973 62.300 0.202 0.000 0.834 211 V CB 1.560 33.378 31.823 -0.008 0.000 1.001 211 V HN 0.738 nan 8.190 nan 0.000 0.428 212 T N 3.640 118.266 114.554 0.119 0.000 2.749 212 T HA 0.558 4.908 4.350 -0.000 0.000 0.287 212 T C -0.096 174.636 174.700 0.053 0.000 0.970 212 T CA -0.199 61.959 62.100 0.098 0.000 0.980 212 T CB 1.336 70.253 68.868 0.082 0.000 0.924 212 T HN 0.633 nan 8.240 nan 0.000 0.456 213 S N 2.150 117.885 115.700 0.058 0.000 2.549 213 S HA 0.711 5.181 4.470 -0.000 0.000 0.280 213 S C -1.470 173.164 174.600 0.057 0.000 1.109 213 S CA -0.873 57.344 58.200 0.028 0.000 0.905 213 S CB 1.376 64.568 63.200 -0.015 0.000 1.081 213 S HN 0.585 nan 8.310 nan 0.000 0.477 214 K N 2.619 123.040 120.400 0.036 0.000 2.507 214 K HA 0.431 4.751 4.320 -0.000 0.000 0.252 214 K C -1.538 175.092 176.600 0.051 0.000 0.943 214 K CA -0.545 55.773 56.287 0.053 0.000 0.808 214 K CB 0.830 33.341 32.500 0.018 0.000 1.142 214 K HN 0.751 nan 8.250 nan 0.000 0.426 215 H N 3.580 122.642 119.070 -0.012 0.000 2.529 215 H HA 0.341 4.897 4.556 -0.000 0.000 0.348 215 H C 0.081 175.397 175.328 -0.019 0.000 1.152 215 H CA -0.380 55.649 56.048 -0.031 0.000 1.202 215 H CB 1.650 31.386 29.762 -0.043 0.000 1.562 215 H HN 0.682 nan 8.280 nan 0.000 0.515 216 N N 2.343 120.930 118.700 -0.187 0.000 2.192 216 N HA -0.168 4.572 4.740 -0.000 0.000 0.188 216 N C 0.488 176.080 175.510 0.136 0.000 1.013 216 N CA 0.926 53.957 53.050 -0.032 0.000 0.863 216 N CB 0.091 38.506 38.487 -0.120 0.000 0.990 216 N HN 0.554 nan 8.380 nan 0.000 0.430 217 N N 0.612 119.546 118.700 0.390 0.000 2.313 217 N HA 0.027 4.767 4.740 -0.000 0.000 0.207 217 N C -0.553 175.021 175.510 0.107 0.000 1.141 217 N CA 0.289 53.457 53.050 0.195 0.000 0.830 217 N CB 0.517 39.078 38.487 0.124 0.000 1.008 217 N HN 0.246 nan 8.380 nan 0.000 0.481 218 D N -1.147 119.332 120.400 0.131 0.000 2.665 218 D HA 0.160 4.800 4.640 -0.000 0.000 0.287 218 D C -0.717 175.661 176.300 0.131 0.000 1.266 218 D CA -0.305 53.759 54.000 0.107 0.000 0.830 218 D CB 1.140 41.981 40.800 0.070 0.000 1.356 218 D HN 0.020 nan 8.370 nan 0.000 0.437 219 T N -1.323 113.331 114.554 0.167 0.000 2.899 219 T HA 0.406 4.756 4.350 -0.000 0.000 0.284 219 T C 0.472 175.267 174.700 0.158 0.000 1.004 219 T CA -0.659 61.509 62.100 0.113 0.000 1.043 219 T CB 0.931 69.825 68.868 0.044 0.000 1.013 219 T HN 0.356 nan 8.240 nan 0.000 0.518 220 Q N 0.750 120.579 119.800 0.048 0.000 2.315 220 Q HA 0.123 4.463 4.340 -0.000 0.000 0.289 220 Q C -1.018 174.964 176.000 -0.031 0.000 1.044 220 Q CA 0.522 56.354 55.803 0.048 0.000 0.920 220 Q CB 0.163 28.903 28.738 0.003 0.000 1.214 220 Q HN 0.795 nan 8.270 nan 0.000 0.392 221 H N 1.793 120.888 119.070 0.042 0.000 2.946 221 H HA 0.565 5.121 4.556 -0.000 0.000 0.365 221 H C -1.046 174.332 175.328 0.083 0.000 1.197 221 H CA -0.604 55.481 56.048 0.062 0.000 1.131 221 H CB 1.413 31.214 29.762 0.064 0.000 1.849 221 H HN 0.534 nan 8.280 nan 0.000 0.555 222 I N 1.235 121.951 120.570 0.243 0.000 2.466 222 I HA 0.170 4.340 4.170 -0.000 0.000 0.289 222 I C -1.186 175.114 176.117 0.305 0.000 1.026 222 I CA -0.560 60.875 61.300 0.226 0.000 1.078 222 I CB 1.643 39.736 38.000 0.156 0.000 1.249 222 I HN 0.432 nan 8.210 nan 0.000 0.429 223 W N 7.349 128.703 121.300 0.090 0.000 2.520 223 W HA 0.577 5.237 4.660 -0.000 0.000 0.323 223 W C -0.718 175.883 176.519 0.137 0.000 1.062 223 W CA -0.135 57.264 57.345 0.090 0.000 1.215 223 W CB 1.342 30.787 29.460 -0.024 0.000 1.340 223 W HN 0.537 nan 8.180 nan 0.000 0.516 224 E N 3.615 123.734 120.200 -0.134 0.000 2.331 224 E HA 0.701 5.051 4.350 -0.000 0.000 0.275 224 E C -1.484 174.840 176.600 -0.461 0.000 0.895 224 E CA -1.015 55.308 56.400 -0.128 0.000 0.753 224 E CB 2.097 31.816 29.700 0.032 0.000 1.216 224 E HN 0.228 nan 8.360 nan 0.000 0.434 225 S N 0.798 116.390 115.700 -0.180 0.000 2.537 225 S HA 0.341 4.811 4.470 -0.000 0.000 0.271 225 S C -1.342 173.460 174.600 0.337 0.000 1.148 225 S CA -0.335 57.892 58.200 0.046 0.000 0.868 225 S CB 1.030 64.289 63.200 0.099 0.000 1.115 225 S HN 0.694 nan 8.310 nan 0.000 0.461 226 D N 1.495 122.037 120.400 0.237 0.000 2.395 226 D HA 0.171 4.810 4.640 -0.000 0.000 0.213 226 D C 0.924 177.187 176.300 -0.061 0.000 1.110 226 D CA 0.809 54.922 54.000 0.188 0.000 0.835 226 D CB 0.010 40.865 40.800 0.092 0.000 0.965 226 D HN 1.129 nan 8.370 nan 0.000 0.505 227 S N -0.605 115.019 115.700 -0.126 0.000 2.488 227 S HA -0.239 4.231 4.470 -0.000 0.000 0.258 227 S C 0.712 175.201 174.600 -0.185 0.000 1.281 227 S CA 0.689 58.584 58.200 -0.508 0.000 1.334 227 S CB -2.432 60.103 63.200 -1.109 0.000 1.647 227 S HN 0.346 nan 8.310 nan 0.000 0.635 228 N N 2.795 121.497 118.700 0.004 0.000 2.280 228 N HA 0.246 4.986 4.740 -0.000 0.000 0.192 228 N C 0.345 175.952 175.510 0.162 0.000 1.109 228 N CA 1.090 54.168 53.050 0.047 0.000 0.855 228 N CB 0.359 38.849 38.487 0.005 0.000 0.974 228 N HN 1.035 nan 8.380 nan 0.000 0.482 229 E N -0.656 119.728 120.200 0.307 0.000 2.373 229 E HA 0.202 4.552 4.350 -0.000 0.000 0.272 229 E C -1.598 175.117 176.600 0.192 0.000 1.231 229 E CA -0.915 55.600 56.400 0.193 0.000 0.906 229 E CB 0.490 30.190 29.700 0.001 0.000 1.397 229 E HN -0.096 nan 8.360 nan 0.000 0.410 230 F N -0.411 119.419 119.950 -0.201 0.000 2.711 230 F HA 0.876 5.403 4.527 -0.000 0.000 0.313 230 F C -1.392 174.248 175.800 -0.266 0.000 1.141 230 F CA -0.081 57.651 58.000 -0.446 0.000 0.941 230 F CB 1.793 40.229 39.000 -0.940 0.000 1.349 230 F HN 0.873 nan 8.300 nan 0.000 0.464 231 S N 0.544 116.257 115.700 0.022 0.000 2.556 231 S HA 0.864 5.334 4.470 -0.000 0.000 0.271 231 S C -2.040 172.681 174.600 0.201 0.000 1.135 231 S CA -0.738 57.564 58.200 0.170 0.000 0.858 231 S CB 1.534 64.767 63.200 0.055 0.000 1.114 231 S HN 0.986 nan 8.310 nan 0.000 0.468 232 V N 2.582 122.697 119.914 0.335 0.000 2.588 232 V HA 0.728 4.848 4.120 -0.000 0.000 0.304 232 V C -0.336 175.933 176.094 0.291 0.000 1.042 232 V CA -0.673 61.813 62.300 0.310 0.000 0.877 232 V CB 1.178 33.172 31.823 0.285 0.000 0.996 232 V HN 1.050 nan 8.190 nan 0.000 0.425 233 I N 1.180 121.911 120.570 0.268 0.000 2.802 233 I HA 0.960 5.130 4.170 -0.000 0.000 0.298 233 I C 0.092 176.293 176.117 0.140 0.000 1.176 233 I CA -1.085 60.334 61.300 0.199 0.000 1.025 233 I CB 2.204 40.267 38.000 0.105 0.000 1.243 233 I HN 0.638 nan 8.210 nan 0.000 0.424 234 A N 2.947 125.752 122.820 -0.025 0.000 2.511 234 A HA 0.101 4.421 4.320 -0.000 0.000 0.242 234 A C -0.043 177.427 177.584 -0.190 0.000 1.069 234 A CA 0.086 51.878 52.037 -0.408 0.000 0.763 234 A CB 0.005 18.845 19.000 -0.267 0.000 1.001 234 A HN 0.806 nan 8.150 nan 0.000 0.498 235 D N 3.671 123.949 120.400 -0.203 0.000 2.346 235 D HA 0.142 4.782 4.640 -0.000 0.000 0.260 235 D C -1.088 175.173 176.300 -0.064 0.000 1.252 235 D CA -1.605 52.350 54.000 -0.074 0.000 0.895 235 D CB 0.988 41.762 40.800 -0.044 0.000 1.097 235 D HN 0.303 nan 8.370 nan 0.000 0.489 236 P HA -0.103 nan 4.420 nan 0.000 0.225 236 P C 0.835 178.122 177.300 -0.023 0.000 1.148 236 P CA 0.553 63.636 63.100 -0.027 0.000 0.779 236 P CB 0.356 32.048 31.700 -0.013 0.000 0.780 237 R N -0.458 120.029 120.500 -0.021 0.000 2.307 237 R HA 0.238 4.578 4.340 -0.000 0.000 0.199 237 R C 1.365 177.652 176.300 -0.023 0.000 1.000 237 R CA 0.529 56.618 56.100 -0.019 0.000 1.023 237 R CB -0.388 29.902 30.300 -0.016 0.000 0.908 237 R HN 0.234 nan 8.270 nan 0.000 0.473 238 G N 1.575 110.357 108.800 -0.029 0.000 2.681 238 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.220 238 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.220 238 G C -0.770 174.115 174.900 -0.024 0.000 1.353 238 G CA -0.277 44.806 45.100 -0.028 0.000 0.872 238 G HN 0.379 nan 8.290 nan 0.000 0.557 239 N N 0.865 119.554 118.700 -0.018 0.000 2.739 239 N HA 0.334 5.074 4.740 -0.000 0.000 0.266 239 N C 1.662 177.161 175.510 -0.017 0.000 1.168 239 N CA 1.021 54.063 53.050 -0.013 0.000 1.055 239 N CB 0.217 38.699 38.487 -0.008 0.000 1.393 239 N HN 0.992 nan 8.380 nan 0.000 0.514 240 T N -0.302 114.240 114.554 -0.020 0.000 3.051 240 T HA 0.070 4.420 4.350 -0.000 0.000 0.255 240 T C 1.636 176.318 174.700 -0.030 0.000 1.085 240 T CA 0.270 62.354 62.100 -0.026 0.000 1.109 240 T CB -0.143 68.707 68.868 -0.031 0.000 0.921 240 T HN 0.332 nan 8.240 nan 0.000 0.488 241 L N 0.661 121.869 121.223 -0.026 0.000 2.418 241 L HA 0.297 4.637 4.340 -0.000 0.000 0.218 241 L C 2.519 179.366 176.870 -0.038 0.000 1.125 241 L CA 0.728 55.548 54.840 -0.032 0.000 0.835 241 L CB -0.747 41.296 42.059 -0.026 0.000 0.953 241 L HN 0.623 nan 8.230 nan 0.000 0.454 242 G N 0.556 109.337 108.800 -0.031 0.000 3.548 242 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.224 242 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.224 242 G C 0.582 175.457 174.900 -0.042 0.000 1.351 242 G CA 0.521 45.600 45.100 -0.035 0.000 0.905 242 G HN 0.371 nan 8.290 nan 0.000 0.561 243 R N -0.266 120.201 120.500 -0.054 0.000 2.736 243 R HA 0.540 4.880 4.340 -0.000 0.000 0.250 243 R C 0.075 176.326 176.300 -0.081 0.000 1.098 243 R CA 0.674 56.730 56.100 -0.073 0.000 0.978 243 R CB 0.627 30.869 30.300 -0.097 0.000 1.263 243 R HN 2.260 nan 8.270 nan 0.000 0.460 244 G N 0.934 109.685 108.800 -0.082 0.000 2.280 244 G HA2 0.036 3.996 3.960 -0.000 0.000 0.277 244 G HA3 0.036 3.996 3.960 -0.000 0.000 0.277 244 G C -1.510 173.354 174.900 -0.061 0.000 1.288 244 G CA -0.299 44.749 45.100 -0.087 0.000 1.075 244 G HN 0.634 nan 8.290 nan 0.000 0.480 245 T N 0.081 114.599 114.554 -0.060 0.000 2.982 245 T HA 0.671 5.021 4.350 -0.000 0.000 0.321 245 T C -0.950 173.742 174.700 -0.013 0.000 1.229 245 T CA -0.185 61.890 62.100 -0.042 0.000 1.044 245 T CB 2.009 70.833 68.868 -0.073 0.000 1.184 245 T HN 0.778 nan 8.240 nan 0.000 0.477 246 T N 3.383 117.949 114.554 0.020 0.000 2.809 246 T HA 0.497 4.847 4.350 -0.000 0.000 0.284 246 T C -0.226 174.534 174.700 0.101 0.000 0.992 246 T CA -0.650 61.489 62.100 0.066 0.000 0.957 246 T CB 0.398 69.312 68.868 0.077 0.000 0.942 246 T HN 0.376 nan 8.240 nan 0.000 0.439 247 I N 3.978 124.616 120.570 0.113 0.000 2.304 247 I HA 0.279 4.449 4.170 -0.000 0.000 0.291 247 I C 0.520 176.716 176.117 0.133 0.000 1.018 247 I CA -0.342 61.032 61.300 0.123 0.000 1.260 247 I CB 0.673 38.740 38.000 0.111 0.000 1.390 247 I HN 0.519 nan 8.210 nan 0.000 0.475 248 T N 7.854 122.484 114.554 0.126 0.000 2.770 248 T HA 0.592 4.942 4.350 -0.000 0.000 0.283 248 T C 0.088 174.767 174.700 -0.037 0.000 0.988 248 T CA -0.432 61.693 62.100 0.042 0.000 0.957 248 T CB 1.223 70.162 68.868 0.119 0.000 0.930 248 T HN 0.264 nan 8.240 nan 0.000 0.443 249 L N 3.309 124.459 121.223 -0.121 0.000 2.296 249 L HA 0.560 4.900 4.340 -0.000 0.000 0.286 249 L C -0.243 176.549 176.870 -0.130 0.000 1.023 249 L CA -1.194 53.559 54.840 -0.145 0.000 0.812 249 L CB 1.662 43.596 42.059 -0.209 0.000 1.223 249 L HN 0.318 nan 8.230 nan 0.000 0.421 250 V N 5.145 125.008 119.914 -0.085 0.000 2.339 250 V HA 0.212 4.332 4.120 -0.000 0.000 0.261 250 V C 0.510 176.572 176.094 -0.054 0.000 1.058 250 V CA -0.370 61.901 62.300 -0.049 0.000 0.897 250 V CB 0.791 32.611 31.823 -0.005 0.000 1.052 250 V HN 0.521 nan 8.190 nan 0.000 0.480 251 L N 5.154 126.345 121.223 -0.053 0.000 2.453 251 L HA 0.221 4.561 4.340 -0.000 0.000 0.272 251 L C 0.888 177.755 176.870 -0.006 0.000 1.182 251 L CA -0.043 54.772 54.840 -0.042 0.000 0.858 251 L CB 0.185 42.245 42.059 0.003 0.000 1.120 251 L HN 0.544 nan 8.230 nan 0.000 0.474 252 K N 2.047 122.444 120.400 -0.005 0.000 2.380 252 K HA -0.069 4.251 4.320 -0.000 0.000 0.267 252 K C 1.063 177.683 176.600 0.032 0.000 0.990 252 K CA -0.064 56.233 56.287 0.018 0.000 0.946 252 K CB 0.643 33.156 32.500 0.021 0.000 0.937 252 K HN 0.585 nan 8.250 nan 0.000 0.491 253 E N 2.237 122.455 120.200 0.030 0.000 2.070 253 E HA -0.264 4.086 4.350 -0.000 0.000 0.197 253 E C 1.219 177.842 176.600 0.039 0.000 1.004 253 E CA 1.689 58.108 56.400 0.032 0.000 0.805 253 E CB 0.159 29.874 29.700 0.026 0.000 0.744 253 E HN 0.617 nan 8.360 nan 0.000 0.451 254 E N -0.148 120.077 120.200 0.042 0.000 2.511 254 E HA -0.060 4.290 4.350 -0.000 0.000 0.196 254 E C 0.684 177.327 176.600 0.072 0.000 1.066 254 E CA 0.769 57.197 56.400 0.047 0.000 0.871 254 E CB 0.523 30.250 29.700 0.045 0.000 0.863 254 E HN 0.283 nan 8.360 nan 0.000 0.520 255 A N 1.371 124.250 122.820 0.098 0.000 2.574 255 A HA 0.171 4.491 4.320 -0.000 0.000 0.283 255 A C 1.821 179.519 177.584 0.188 0.000 1.270 255 A CA 0.244 52.398 52.037 0.195 0.000 0.945 255 A CB -0.093 19.035 19.000 0.213 0.000 1.127 255 A HN 0.268 nan 8.150 nan 0.000 0.522 256 S N -0.149 115.605 115.700 0.091 0.000 2.442 256 S HA -0.213 4.257 4.470 -0.000 0.000 0.236 256 S C 1.413 176.044 174.600 0.052 0.000 1.007 256 S CA 1.607 59.851 58.200 0.074 0.000 0.965 256 S CB -0.366 62.862 63.200 0.046 0.000 0.773 256 S HN 0.500 nan 8.310 nan 0.000 0.504 257 D N 0.894 121.276 120.400 -0.029 0.000 2.182 257 D HA -0.147 4.493 4.640 -0.000 0.000 0.201 257 D C 1.057 177.286 176.300 -0.118 0.000 0.986 257 D CA 1.046 54.971 54.000 -0.125 0.000 0.847 257 D CB -0.460 40.185 40.800 -0.258 0.000 0.942 257 D HN 0.668 nan 8.370 nan 0.000 0.467 258 Y N -0.392 119.971 120.300 0.105 0.000 2.632 258 Y HA 0.105 4.655 4.550 -0.000 0.000 0.301 258 Y C 1.538 177.515 175.900 0.128 0.000 1.172 258 Y CA 0.117 58.306 58.100 0.148 0.000 1.328 258 Y CB 0.054 38.645 38.460 0.218 0.000 1.016 258 Y HN 0.062 nan 8.280 nan 0.000 0.529 259 L N -0.642 120.697 121.223 0.194 0.000 2.585 259 L HA 0.089 4.429 4.340 -0.000 0.000 0.226 259 L C 0.397 177.352 176.870 0.141 0.000 1.113 259 L CA 0.054 54.990 54.840 0.160 0.000 0.876 259 L CB 0.117 42.247 42.059 0.118 0.000 1.072 259 L HN 0.002 nan 8.230 nan 0.000 0.468 260 E N 1.128 121.394 120.200 0.109 0.000 2.259 260 E HA 0.100 4.450 4.350 -0.000 0.000 0.281 260 E C 1.012 177.675 176.600 0.104 0.000 1.037 260 E CA -0.084 56.368 56.400 0.087 0.000 0.854 260 E CB 1.888 31.610 29.700 0.036 0.000 1.051 260 E HN 0.185 nan 8.360 nan 0.000 0.409 261 L N 2.375 123.665 121.223 0.111 0.000 2.042 261 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 261 L C 2.026 178.935 176.870 0.065 0.000 1.076 261 L CA 1.614 56.519 54.840 0.109 0.000 0.749 261 L CB -0.375 41.737 42.059 0.088 0.000 0.893 261 L HN 0.585 nan 8.230 nan 0.000 0.432 262 D N -1.185 119.234 120.400 0.032 0.000 2.123 262 D HA -0.193 4.447 4.640 -0.000 0.000 0.196 262 D C 1.765 178.072 176.300 0.011 0.000 0.992 262 D CA 2.023 56.028 54.000 0.009 0.000 0.833 262 D CB -0.584 40.212 40.800 -0.007 0.000 0.954 262 D HN 0.271 nan 8.370 nan 0.000 0.455 263 T N 1.459 116.023 114.554 0.018 0.000 2.674 263 T HA -0.086 4.264 4.350 -0.000 0.000 0.265 263 T C 2.108 176.844 174.700 0.059 0.000 1.039 263 T CA 0.710 62.817 62.100 0.012 0.000 1.150 263 T CB -0.046 68.811 68.868 -0.020 0.000 0.864 263 T HN 0.103 nan 8.240 nan 0.000 0.427 264 I N 1.547 122.184 120.570 0.111 0.000 2.179 264 I HA -0.120 4.050 4.170 -0.000 0.000 0.242 264 I C 2.323 178.490 176.117 0.084 0.000 1.088 264 I CA 1.497 62.883 61.300 0.144 0.000 1.357 264 I CB -0.932 37.182 38.000 0.190 0.000 1.051 264 I HN 0.314 nan 8.210 nan 0.000 0.409 265 K N 0.469 120.908 120.400 0.066 0.000 2.063 265 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 265 K C 1.823 178.412 176.600 -0.018 0.000 1.048 265 K CA 1.282 57.589 56.287 0.033 0.000 0.928 265 K CB -0.173 32.343 32.500 0.025 0.000 0.713 265 K HN 0.343 nan 8.250 nan 0.000 0.442 266 N N 0.955 119.635 118.700 -0.033 0.000 2.188 266 N HA -0.086 4.654 4.740 -0.000 0.000 0.184 266 N C 1.882 177.297 175.510 -0.158 0.000 1.018 266 N CA 0.956 53.957 53.050 -0.081 0.000 0.858 266 N CB -0.099 38.347 38.487 -0.069 0.000 0.989 266 N HN 0.146 nan 8.380 nan 0.000 0.426 267 L N 0.280 121.417 121.223 -0.143 0.000 2.023 267 L HA -0.062 4.278 4.340 -0.000 0.000 0.205 267 L C 2.271 178.967 176.870 -0.290 0.000 1.073 267 L CA 0.696 55.352 54.840 -0.307 0.000 0.745 267 L CB -0.574 41.441 42.059 -0.075 0.000 0.900 267 L HN -0.079 nan 8.230 nan 0.000 0.435 268 V N 0.326 120.202 119.914 -0.063 0.000 2.332 268 V HA -0.334 3.786 4.120 -0.000 0.000 0.248 268 V C 2.562 178.628 176.094 -0.047 0.000 1.055 268 V CA 2.031 64.336 62.300 0.008 0.000 1.038 268 V CB -0.626 31.230 31.823 0.055 0.000 0.651 268 V HN 0.449 nan 8.190 nan 0.000 0.450 269 K N 0.503 120.848 120.400 -0.091 0.000 2.057 269 K HA -0.239 4.081 4.320 -0.000 0.000 0.206 269 K C 2.297 178.800 176.600 -0.162 0.000 1.050 269 K CA 1.886 58.106 56.287 -0.112 0.000 0.935 269 K CB -0.156 32.284 32.500 -0.100 0.000 0.715 269 K HN 0.432 nan 8.250 nan 0.000 0.439 270 K N -0.351 119.907 120.400 -0.237 0.000 2.097 270 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 270 K C 1.601 178.114 176.600 -0.144 0.000 1.050 270 K CA 1.423 57.550 56.287 -0.267 0.000 0.938 270 K CB -0.107 32.141 32.500 -0.420 0.000 0.718 270 K HN 0.308 nan 8.250 nan 0.000 0.442 271 Y N -0.257 120.007 120.300 -0.059 0.000 2.544 271 Y HA 0.053 4.603 4.550 -0.000 0.000 0.286 271 Y C 1.862 177.732 175.900 -0.050 0.000 1.141 271 Y CA -0.128 57.946 58.100 -0.042 0.000 1.299 271 Y CB 0.673 39.103 38.460 -0.050 0.000 1.030 271 Y HN 0.081 nan 8.280 nan 0.000 0.543 272 S N -0.473 115.255 115.700 0.046 0.000 2.511 272 S HA -0.102 4.368 4.470 -0.000 0.000 0.214 272 S C 1.732 176.260 174.600 -0.119 0.000 0.997 272 S CA -0.084 58.109 58.200 -0.011 0.000 0.908 272 S CB 0.082 63.265 63.200 -0.028 0.000 0.803 272 S HN 0.443 nan 8.310 nan 0.000 0.504 273 Q N 0.663 120.312 119.800 -0.251 0.000 2.173 273 Q HA -0.161 4.179 4.340 -0.000 0.000 0.208 273 Q C 0.157 175.745 176.000 -0.688 0.000 0.989 273 Q CA 1.702 57.176 55.803 -0.548 0.000 0.872 273 Q CB -0.119 28.126 28.738 -0.822 0.000 0.909 273 Q HN 0.538 nan 8.270 nan 0.000 0.420 274 F N -0.192 119.761 119.950 0.005 0.000 2.708 274 F HA 0.340 4.867 4.527 -0.000 0.000 0.300 274 F C -0.246 175.542 175.800 -0.020 0.000 1.118 274 F CA -0.679 57.315 58.000 -0.010 0.000 1.307 274 F CB 0.631 39.631 39.000 -0.000 0.000 0.986 274 F HN -0.049 nan 8.300 nan 0.000 0.522 275 I N 1.060 121.671 120.570 0.069 0.000 2.365 275 I HA 0.140 4.310 4.170 -0.000 0.000 0.291 275 I C 1.011 177.102 176.117 -0.044 0.000 1.004 275 I CA -0.048 61.282 61.300 0.050 0.000 1.311 275 I CB 0.970 39.013 38.000 0.071 0.000 1.401 275 I HN 0.120 nan 8.210 nan 0.000 0.491 276 N N 4.540 123.142 118.700 -0.164 0.000 2.459 276 N HA -0.023 4.717 4.740 -0.000 0.000 0.181 276 N C 0.025 175.218 175.510 -0.529 0.000 1.046 276 N CA 0.740 53.562 53.050 -0.380 0.000 0.904 276 N CB 0.078 38.248 38.487 -0.529 0.000 0.964 276 N HN 0.345 nan 8.380 nan 0.000 0.444 277 F N 1.769 121.701 119.950 -0.029 0.000 2.377 277 F HA 0.363 4.890 4.527 -0.000 0.000 0.328 277 F C -1.707 174.044 175.800 -0.081 0.000 1.094 277 F CA -2.667 55.308 58.000 -0.042 0.000 1.093 277 F CB 0.570 39.550 39.000 -0.034 0.000 1.214 277 F HN -0.160 nan 8.300 nan 0.000 0.518 278 P HA 0.221 nan 4.420 nan 0.000 0.276 278 P C -0.733 176.410 177.300 -0.262 0.000 1.235 278 P CA 0.277 63.276 63.100 -0.167 0.000 0.772 278 P CB 0.997 32.595 31.700 -0.169 0.000 0.871 279 I N 4.197 124.549 120.570 -0.363 0.000 2.406 279 I HA 0.348 4.517 4.170 -0.000 0.000 0.290 279 I C -0.205 175.703 176.117 -0.349 0.000 0.999 279 I CA -0.951 60.208 61.300 -0.235 0.000 1.124 279 I CB 1.154 39.115 38.000 -0.065 0.000 1.289 279 I HN 0.293 nan 8.210 nan 0.000 0.441 280 Y N 4.503 124.844 120.300 0.068 0.000 2.509 280 Y HA 0.647 5.197 4.550 -0.000 0.000 0.341 280 Y C -0.108 176.019 175.900 0.378 0.000 1.038 280 Y CA -1.040 57.181 58.100 0.202 0.000 1.089 280 Y CB 2.050 40.607 38.460 0.161 0.000 1.241 280 Y HN 0.139 nan 8.280 nan 0.000 0.468 281 V N 1.796 122.087 119.914 0.628 0.000 2.531 281 V HA 0.108 4.228 4.120 -0.000 0.000 0.301 281 V C -0.933 175.512 176.094 0.586 0.000 1.034 281 V CA -1.194 61.441 62.300 0.558 0.000 0.865 281 V CB 1.748 33.762 31.823 0.319 0.000 0.995 281 V HN 0.847 nan 8.190 nan 0.000 0.424 282 W N 6.498 127.977 121.300 0.298 0.000 2.659 282 W HA 0.360 5.020 4.660 -0.000 0.000 0.342 282 W C 0.131 176.782 176.519 0.220 0.000 1.287 282 W CA 0.183 57.480 57.345 -0.080 0.000 1.460 282 W CB 0.864 30.060 29.460 -0.440 0.000 1.503 282 W HN 0.741 nan 8.180 nan 0.000 0.483 283 S N 3.183 118.803 115.700 -0.134 0.000 2.671 283 S HA 0.673 5.143 4.470 -0.000 0.000 0.299 283 S C -0.261 173.947 174.600 -0.654 0.000 1.116 283 S CA -0.852 57.234 58.200 -0.190 0.000 0.912 283 S CB 1.711 64.846 63.200 -0.108 0.000 1.130 283 S HN 0.403 nan 8.310 nan 0.000 0.501 284 S N -0.375 114.714 115.700 -1.017 0.000 2.690 284 S HA 0.959 5.429 4.470 -0.000 0.000 0.291 284 S C -0.174 174.050 174.600 -0.626 0.000 1.138 284 S CA -0.395 57.074 58.200 -1.218 0.000 1.013 284 S CB 1.009 63.174 63.200 -1.726 0.000 1.053 284 S HN 1.395 nan 8.310 nan 0.000 0.539 330 V N -0.546 119.239 119.914 -0.215 0.000 2.628 330 V HA 1.009 5.129 4.120 -0.000 0.000 0.306 330 V C -0.915 174.965 176.094 -0.357 0.000 1.045 330 V CA -1.373 60.838 62.300 -0.149 0.000 0.905 330 V CB 1.324 33.089 31.823 -0.096 0.000 0.997 330 V HN 0.705 nan 8.190 nan 0.000 0.436 331 W N 1.871 123.001 121.300 -0.284 0.000 2.570 331 W HA 0.826 5.486 4.660 -0.000 0.000 0.337 331 W C -0.148 175.781 176.519 -0.984 0.000 1.067 331 W CA 0.254 57.203 57.345 -0.660 0.000 1.229 331 W CB 1.571 30.673 29.460 -0.598 0.000 1.355 331 W HN 0.943 nan 8.180 nan 0.000 0.555 332 D N 0.009 119.662 120.400 -1.244 0.000 2.798 332 D HA 0.186 4.826 4.640 -0.000 0.000 0.265 332 D C -1.784 174.068 176.300 -0.747 0.000 1.223 332 D CA -1.009 52.357 54.000 -1.057 0.000 0.743 332 D CB 0.611 41.211 40.800 -0.334 0.000 1.276 332 D HN 0.257 nan 8.370 nan 0.000 0.421 333 W N 1.321 122.587 121.300 -0.056 0.000 2.181 333 W HA 0.335 4.995 4.660 -0.000 0.000 0.335 333 W C 0.743 177.339 176.519 0.127 0.000 1.310 333 W CA -0.071 57.361 57.345 0.145 0.000 1.226 333 W CB 0.471 29.973 29.460 0.071 0.000 1.155 333 W HN 0.168 nan 8.180 nan 0.000 0.565 334 E N 3.018 123.506 120.200 0.481 0.000 2.191 334 E HA 0.233 4.583 4.350 -0.000 0.000 0.263 334 E C -1.314 175.508 176.600 0.370 0.000 0.881 334 E CA -1.214 55.375 56.400 0.315 0.000 0.757 334 E CB 1.252 31.036 29.700 0.141 0.000 1.147 334 E HN 0.350 nan 8.360 nan 0.000 0.414 335 L N 4.914 126.309 121.223 0.286 0.000 2.455 335 L HA 0.055 4.395 4.340 -0.000 0.000 0.272 335 L C 0.482 177.329 176.870 -0.037 0.000 1.174 335 L CA 0.591 55.433 54.840 0.003 0.000 0.869 335 L CB 0.632 42.690 42.059 -0.002 0.000 1.130 335 L HN 0.790 nan 8.230 nan 0.000 0.474 336 M N 3.175 122.705 119.600 -0.116 0.000 2.367 336 M HA 0.220 4.700 4.480 -0.000 0.000 0.256 336 M C -0.184 176.052 176.300 -0.108 0.000 1.091 336 M CA 0.194 55.450 55.300 -0.074 0.000 1.049 336 M CB -0.903 31.674 32.600 -0.039 0.000 1.406 336 M HN 0.817 nan 8.290 nan 0.000 0.498 337 N N 0.000 118.612 118.700 -0.146 0.000 1.763 337 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 337 N CA 0.000 52.966 53.050 -0.139 0.000 0.885 337 N CB 0.000 38.403 38.487 -0.141 0.000 1.341 337 N HN 0.000 nan 8.380 nan 0.000 0.667