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 1in0_1_B DATA FIRST_RESID 2 DATA SEQUENCE PSFDIVSEIT LHEVRNAVEN ANRVLSTRYD FRGVEAVIEL NEKNETIKIT DATA SEQUENCE TESDFQLEQL IEILIGSCIK RGIEHSSLDI PAESEHHGKL YSKEIKLKQG DATA SEQUENCE IETEMAKKIT KLVKDSKIKV QTQIQGEQVR VTGKSRDDLQ AVIQLVKSAE DATA SEQUENCE LGQPFQFNNF RD 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.320 177.300 0.033 0.000 1.155 2 P CA 0.000 63.130 63.100 0.051 0.000 0.800 2 P CB 0.000 31.753 31.700 0.089 0.000 0.726 3 S N -0.579 115.152 115.700 0.052 0.000 2.625 3 S HA 0.903 5.373 4.470 -0.000 0.000 0.271 3 S C -1.243 173.371 174.600 0.023 0.000 1.161 3 S CA -0.774 57.393 58.200 -0.055 0.000 0.820 3 S CB 1.872 64.999 63.200 -0.123 0.000 1.137 3 S HN 0.906 nan 8.310 nan 0.000 0.470 4 F N -0.820 119.080 119.950 -0.083 0.000 2.662 4 F HA 0.869 5.396 4.527 0.000 0.000 0.312 4 F C -1.731 173.927 175.800 -0.236 0.000 1.113 4 F CA -0.999 56.795 58.000 -0.343 0.000 0.951 4 F CB 0.699 39.335 39.000 -0.607 0.000 1.344 4 F HN 0.458 nan 8.300 nan 0.000 0.462 5 D N 1.919 122.313 120.400 -0.010 0.000 2.256 5 D HA 0.508 5.148 4.640 -0.000 0.000 0.246 5 D C -0.533 175.847 176.300 0.134 0.000 1.042 5 D CA -0.060 53.938 54.000 -0.003 0.000 0.841 5 D CB 2.496 43.260 40.800 -0.061 0.000 1.223 5 D HN 0.584 nan 8.370 nan 0.000 0.470 6 I N 2.374 122.986 120.570 0.070 0.000 2.312 6 I HA 0.281 4.451 4.170 -0.000 0.000 0.290 6 I C 0.407 176.462 176.117 -0.103 0.000 1.008 6 I CA -0.811 60.462 61.300 -0.044 0.000 1.226 6 I CB 0.991 38.932 38.000 -0.099 0.000 1.371 6 I HN 0.065 nan 8.210 nan 0.000 0.468 7 V N 2.037 121.882 119.914 -0.115 0.000 3.158 7 V HA 0.674 4.794 4.120 -0.000 0.000 0.315 7 V C -0.328 175.786 176.094 0.034 0.000 1.148 7 V CA -0.589 61.692 62.300 -0.032 0.000 1.042 7 V CB 2.111 33.918 31.823 -0.028 0.000 1.101 7 V HN 0.620 nan 8.190 nan 0.000 0.448 8 S N 0.671 116.403 115.700 0.053 0.000 2.652 8 S HA 0.509 4.979 4.470 -0.000 0.000 0.252 8 S C -0.773 173.828 174.600 0.001 0.000 1.219 8 S CA -0.399 57.825 58.200 0.041 0.000 1.151 8 S CB 0.213 63.450 63.200 0.061 0.000 1.080 8 S HN 0.897 nan 8.310 nan 0.000 0.481 9 E N 3.044 123.235 120.200 -0.016 0.000 2.183 9 E HA 0.470 4.820 4.350 -0.000 0.000 0.271 9 E C -0.791 175.798 176.600 -0.018 0.000 0.919 9 E CA -0.704 55.687 56.400 -0.014 0.000 0.781 9 E CB 1.159 30.851 29.700 -0.014 0.000 1.140 9 E HN 0.388 nan 8.360 nan 0.000 0.402 10 I N 2.815 123.379 120.570 -0.010 0.000 2.354 10 I HA 0.147 4.317 4.170 -0.000 0.000 0.292 10 I C -0.059 176.059 176.117 0.002 0.000 0.989 10 I CA -0.556 60.740 61.300 -0.007 0.000 1.188 10 I CB 1.556 39.556 38.000 -0.000 0.000 1.342 10 I HN 0.477 nan 8.210 nan 0.000 0.457 11 T N 6.993 121.545 114.554 -0.004 0.000 2.848 11 T HA 0.069 4.419 4.350 -0.000 0.000 0.283 11 T C 1.578 176.316 174.700 0.064 0.000 0.919 11 T CA -0.412 61.684 62.100 -0.006 0.000 1.071 11 T CB 0.375 69.218 68.868 -0.043 0.000 0.912 11 T HN 0.318 nan 8.240 nan 0.000 0.570 12 L N 2.894 124.191 121.223 0.124 0.000 2.450 12 L HA -0.148 4.192 4.340 -0.000 0.000 0.225 12 L C 1.831 178.833 176.870 0.220 0.000 1.145 12 L CA 1.841 56.779 54.840 0.165 0.000 0.801 12 L CB -0.929 41.223 42.059 0.156 0.000 0.924 12 L HN 0.790 nan 8.230 nan 0.000 0.447 13 H N -0.981 118.084 119.070 -0.007 0.000 2.399 13 H HA -0.021 4.535 4.556 -0.000 0.000 0.300 13 H C 1.635 176.957 175.328 -0.010 0.000 1.048 13 H CA 0.939 56.982 56.048 -0.008 0.000 1.370 13 H CB 0.400 30.159 29.762 -0.005 0.000 1.428 13 H HN 0.471 nan 8.280 nan 0.000 0.534 14 E N 1.274 121.547 120.200 0.121 0.000 2.274 14 E HA -0.068 4.282 4.350 -0.000 0.000 0.194 14 E C 2.213 178.833 176.600 0.032 0.000 0.996 14 E CA 0.666 57.099 56.400 0.055 0.000 0.840 14 E CB 0.074 29.792 29.700 0.030 0.000 0.772 14 E HN 0.155 nan 8.360 nan 0.000 0.491 15 V N 1.427 121.363 119.914 0.035 0.000 2.295 15 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 15 V C 2.298 178.393 176.094 0.002 0.000 1.049 15 V CA 1.599 63.907 62.300 0.013 0.000 1.024 15 V CB -0.461 31.370 31.823 0.014 0.000 0.648 15 V HN 0.137 nan 8.190 nan 0.000 0.447 16 R N 0.810 121.313 120.500 0.004 0.000 2.105 16 R HA -0.085 4.255 4.340 -0.000 0.000 0.239 16 R C 2.045 178.337 176.300 -0.014 0.000 1.135 16 R CA 1.289 57.379 56.100 -0.016 0.000 0.967 16 R CB -1.124 29.153 30.300 -0.038 0.000 0.861 16 R HN 0.578 nan 8.270 nan 0.000 0.442 17 N N 0.114 118.814 118.700 -0.001 0.000 2.171 17 N HA -0.051 4.689 4.740 -0.000 0.000 0.184 17 N C 1.552 177.054 175.510 -0.013 0.000 1.021 17 N CA 1.429 54.476 53.050 -0.005 0.000 0.854 17 N CB -0.374 38.116 38.487 0.005 0.000 0.994 17 N HN 0.181 nan 8.380 nan 0.000 0.426 18 A N 0.871 123.683 122.820 -0.013 0.000 1.933 18 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 18 A C 2.509 180.075 177.584 -0.032 0.000 1.175 18 A CA 1.219 53.243 52.037 -0.023 0.000 0.628 18 A CB -0.757 18.229 19.000 -0.023 0.000 0.814 18 A HN 0.093 nan 8.150 nan 0.000 0.444 19 V N 1.316 121.213 119.914 -0.029 0.000 2.244 19 V HA -0.243 3.877 4.120 -0.000 0.000 0.244 19 V C 2.651 178.722 176.094 -0.039 0.000 1.042 19 V CA 2.168 64.447 62.300 -0.036 0.000 1.006 19 V CB -0.843 30.961 31.823 -0.032 0.000 0.641 19 V HN 0.795 nan 8.190 nan 0.000 0.446 20 E N 0.601 120.782 120.200 -0.033 0.000 2.160 20 E HA -0.308 4.042 4.350 -0.000 0.000 0.195 20 E C 1.869 178.448 176.600 -0.035 0.000 0.991 20 E CA 1.885 58.266 56.400 -0.033 0.000 0.810 20 E CB -0.785 28.898 29.700 -0.027 0.000 0.742 20 E HN 0.700 nan 8.360 nan 0.000 0.466 21 N N 1.617 120.297 118.700 -0.032 0.000 2.058 21 N HA -0.145 4.595 4.740 -0.000 0.000 0.191 21 N C 1.965 177.448 175.510 -0.045 0.000 1.037 21 N CA 2.165 55.195 53.050 -0.033 0.000 0.848 21 N CB -0.262 38.208 38.487 -0.029 0.000 1.021 21 N HN 0.231 nan 8.380 nan 0.000 0.422 22 A N 0.371 123.160 122.820 -0.052 0.000 1.978 22 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 22 A C 1.980 179.515 177.584 -0.083 0.000 1.170 22 A CA 1.509 53.504 52.037 -0.070 0.000 0.636 22 A CB -0.670 18.284 19.000 -0.075 0.000 0.810 22 A HN 0.438 nan 8.150 nan 0.000 0.448 23 N N -0.988 117.670 118.700 -0.071 0.000 2.331 23 N HA -0.097 4.643 4.740 -0.000 0.000 0.180 23 N C 1.892 177.362 175.510 -0.067 0.000 1.019 23 N CA 1.006 54.010 53.050 -0.076 0.000 0.881 23 N CB -0.184 38.267 38.487 -0.060 0.000 0.972 23 N HN 0.388 nan 8.380 nan 0.000 0.435 24 R N 1.056 121.525 120.500 -0.052 0.000 2.061 24 R HA -0.002 4.338 4.340 -0.000 0.000 0.230 24 R C 2.239 178.512 176.300 -0.045 0.000 1.140 24 R CA 0.791 56.867 56.100 -0.039 0.000 0.940 24 R CB -0.852 29.431 30.300 -0.028 0.000 0.839 24 R HN -0.072 nan 8.270 nan 0.000 0.429 25 V N 1.189 121.071 119.914 -0.054 0.000 2.231 25 V HA -0.312 3.808 4.120 -0.000 0.000 0.250 25 V C 2.283 178.327 176.094 -0.084 0.000 1.058 25 V CA 2.116 64.380 62.300 -0.059 0.000 1.022 25 V CB -0.785 30.998 31.823 -0.067 0.000 0.640 25 V HN 0.363 nan 8.190 nan 0.000 0.445 26 L N 0.405 121.546 121.223 -0.137 0.000 2.021 26 L HA -0.209 4.131 4.340 -0.000 0.000 0.215 26 L C 2.433 179.214 176.870 -0.148 0.000 1.074 26 L CA 2.519 57.224 54.840 -0.224 0.000 0.760 26 L CB -0.844 41.043 42.059 -0.285 0.000 0.889 26 L HN 0.318 nan 8.230 nan 0.000 0.433 27 S N -1.298 114.350 115.700 -0.086 0.000 2.469 27 S HA -0.139 4.331 4.470 -0.000 0.000 0.238 27 S C 1.667 176.271 174.600 0.006 0.000 0.998 27 S CA 1.305 59.484 58.200 -0.035 0.000 0.957 27 S CB -0.697 62.488 63.200 -0.025 0.000 0.764 27 S HN 0.827 nan 8.310 nan 0.000 0.514 28 T N -0.501 114.058 114.554 0.008 0.000 3.129 28 T HA 0.178 4.528 4.350 -0.000 0.000 0.251 28 T C 0.534 175.284 174.700 0.084 0.000 1.117 28 T CA -0.207 61.918 62.100 0.043 0.000 1.034 28 T CB 0.024 68.907 68.868 0.026 0.000 0.968 28 T HN -0.054 nan 8.240 nan 0.000 0.526 29 R N 1.341 121.891 120.500 0.082 0.000 2.210 29 R HA 0.269 4.609 4.340 -0.000 0.000 0.338 29 R C 0.073 176.513 176.300 0.233 0.000 1.062 29 R CA -0.826 55.374 56.100 0.165 0.000 0.902 29 R CB -0.048 30.364 30.300 0.188 0.000 1.050 29 R HN 0.329 nan 8.270 nan 0.000 0.461 30 Y N 2.776 123.137 120.300 0.102 0.000 2.421 30 Y HA -0.179 4.371 4.550 0.000 0.000 0.292 30 Y C 1.519 177.464 175.900 0.075 0.000 1.136 30 Y CA 1.816 59.964 58.100 0.079 0.000 1.255 30 Y CB 0.324 38.812 38.460 0.046 0.000 0.991 30 Y HN 0.575 nan 8.280 nan 0.000 0.552 31 D N -1.328 119.165 120.400 0.155 0.000 2.350 31 D HA -0.216 4.424 4.640 -0.000 0.000 0.216 31 D C 1.083 177.255 176.300 -0.213 0.000 0.968 31 D CA 0.906 54.899 54.000 -0.011 0.000 0.894 31 D CB -0.779 40.016 40.800 -0.007 0.000 0.909 31 D HN 0.402 nan 8.370 nan 0.000 0.520 32 F N 0.597 120.503 119.950 -0.073 0.000 2.653 32 F HA 0.187 4.714 4.527 -0.000 0.000 0.304 32 F C 1.123 176.846 175.800 -0.128 0.000 1.092 32 F CA -0.800 57.151 58.000 -0.081 0.000 1.279 32 F CB 0.249 39.215 39.000 -0.057 0.000 1.044 32 F HN -0.249 nan 8.300 nan 0.000 0.564 33 R N 0.587 121.011 120.500 -0.127 0.000 2.522 33 R HA 0.226 4.566 4.340 -0.000 0.000 0.284 33 R C 1.246 177.464 176.300 -0.137 0.000 1.032 33 R CA 1.179 57.159 56.100 -0.201 0.000 1.049 33 R CB 0.163 30.152 30.300 -0.518 0.000 0.956 33 R HN 0.489 nan 8.270 nan 0.000 0.422 34 G N 2.557 111.317 108.800 -0.066 0.000 2.189 34 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.267 34 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.267 34 G C -0.054 174.841 174.900 -0.008 0.000 0.975 34 G CA 0.358 45.435 45.100 -0.039 0.000 0.644 34 G HN 0.534 nan 8.290 nan 0.000 0.537 35 V N 0.894 120.821 119.914 0.022 0.000 2.465 35 V HA 0.437 4.557 4.120 -0.000 0.000 0.279 35 V C 0.767 176.932 176.094 0.119 0.000 1.045 35 V CA -0.571 61.761 62.300 0.054 0.000 0.938 35 V CB 1.753 33.590 31.823 0.023 0.000 0.986 35 V HN 0.435 nan 8.190 nan 0.000 0.467 36 E N 3.030 123.288 120.200 0.097 0.000 2.376 36 E HA 0.446 4.796 4.350 -0.000 0.000 0.266 36 E C -0.167 176.519 176.600 0.143 0.000 1.009 36 E CA 0.073 56.531 56.400 0.098 0.000 0.902 36 E CB 0.635 30.385 29.700 0.083 0.000 0.972 36 E HN 0.900 nan 8.360 nan 0.000 0.439 37 A N 4.390 127.269 122.820 0.098 0.000 2.579 37 A HA 0.346 4.666 4.320 -0.000 0.000 0.288 37 A C -1.425 176.145 177.584 -0.024 0.000 1.079 37 A CA -0.669 51.399 52.037 0.052 0.000 0.889 37 A CB 0.768 19.787 19.000 0.031 0.000 1.439 37 A HN 0.348 nan 8.150 nan 0.000 0.399 38 V N 3.065 122.974 119.914 -0.008 0.000 2.435 38 V HA 0.566 4.686 4.120 -0.000 0.000 0.290 38 V C -0.266 175.808 176.094 -0.034 0.000 1.030 38 V CA -0.298 61.990 62.300 -0.020 0.000 0.881 38 V CB 1.594 33.420 31.823 0.005 0.000 0.983 38 V HN 0.705 nan 8.190 nan 0.000 0.445 39 I N 5.166 125.707 120.570 -0.049 0.000 2.466 39 I HA 0.427 4.597 4.170 -0.000 0.000 0.279 39 I C -0.237 175.858 176.117 -0.037 0.000 1.033 39 I CA -0.188 61.083 61.300 -0.049 0.000 1.123 39 I CB 1.151 39.107 38.000 -0.073 0.000 1.237 39 I HN 0.777 nan 8.210 nan 0.000 0.460 40 E N 6.288 126.473 120.200 -0.025 0.000 2.272 40 E HA 0.543 4.893 4.350 -0.000 0.000 0.269 40 E C -1.271 175.318 176.600 -0.019 0.000 0.877 40 E CA -1.107 55.279 56.400 -0.023 0.000 0.755 40 E CB 3.014 32.703 29.700 -0.018 0.000 1.192 40 E HN 0.319 nan 8.360 nan 0.000 0.422 41 L N 3.132 124.342 121.223 -0.021 0.000 2.261 41 L HA 0.348 4.688 4.340 -0.000 0.000 0.289 41 L C -0.753 176.108 176.870 -0.016 0.000 1.059 41 L CA -0.301 54.528 54.840 -0.018 0.000 0.816 41 L CB 0.761 42.808 42.059 -0.020 0.000 1.191 41 L HN 0.596 nan 8.230 nan 0.000 0.431 42 N N 3.816 122.508 118.700 -0.012 0.000 2.645 42 N HA 0.103 4.843 4.740 -0.000 0.000 0.233 42 N C 0.615 176.120 175.510 -0.009 0.000 1.058 42 N CA 0.064 53.107 53.050 -0.011 0.000 0.942 42 N CB 0.425 38.907 38.487 -0.009 0.000 1.210 42 N HN 0.758 nan 8.380 nan 0.000 0.512 43 E N 1.675 121.868 120.200 -0.011 0.000 2.209 43 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 43 E C 0.872 177.469 176.600 -0.004 0.000 0.993 43 E CA 1.137 57.532 56.400 -0.009 0.000 0.819 43 E CB 0.400 30.091 29.700 -0.016 0.000 0.745 43 E HN 0.608 nan 8.360 nan 0.000 0.477 44 K N 0.471 120.868 120.400 -0.006 0.000 1.991 44 K HA -0.051 4.269 4.320 -0.000 0.000 0.207 44 K C 1.623 178.222 176.600 -0.001 0.000 1.045 44 K CA 1.228 57.513 56.287 -0.004 0.000 0.937 44 K CB -0.050 32.447 32.500 -0.006 0.000 0.720 44 K HN 0.006 nan 8.250 nan 0.000 0.438 45 N N 1.124 119.823 118.700 -0.002 0.000 2.515 45 N HA -0.061 4.679 4.740 -0.000 0.000 0.185 45 N C -0.580 174.931 175.510 0.002 0.000 1.109 45 N CA 0.430 53.480 53.050 -0.000 0.000 0.903 45 N CB 0.156 38.643 38.487 -0.001 0.000 0.969 45 N HN 0.181 nan 8.380 nan 0.000 0.450 46 E N -1.027 119.174 120.200 0.002 0.000 2.553 46 E HA -0.172 4.178 4.350 -0.000 0.000 0.264 46 E C -0.891 175.711 176.600 0.003 0.000 1.068 46 E CA 0.869 57.271 56.400 0.004 0.000 0.774 46 E CB -1.574 28.129 29.700 0.006 0.000 1.349 46 E HN 0.577 nan 8.360 nan 0.000 0.404 47 T N -2.720 111.835 114.554 0.001 0.000 2.883 47 T HA 0.786 5.136 4.350 -0.000 0.000 0.296 47 T C -0.073 174.625 174.700 -0.002 0.000 1.117 47 T CA -0.954 61.147 62.100 0.002 0.000 1.006 47 T CB 1.693 70.564 68.868 0.005 0.000 1.191 47 T HN 0.110 nan 8.240 nan 0.000 0.508 48 I N 1.259 121.827 120.570 -0.003 0.000 2.382 48 I HA 0.424 4.594 4.170 -0.000 0.000 0.286 48 I C -0.098 176.018 176.117 -0.002 0.000 1.002 48 I CA -0.803 60.492 61.300 -0.008 0.000 1.135 48 I CB 1.799 39.790 38.000 -0.016 0.000 1.288 48 I HN 0.584 nan 8.210 nan 0.000 0.448 49 K N 8.265 128.665 120.400 -0.001 0.000 2.211 49 K HA 0.583 4.903 4.320 -0.000 0.000 0.275 49 K C -0.791 175.815 176.600 0.010 0.000 1.024 49 K CA -0.566 55.728 56.287 0.011 0.000 0.887 49 K CB 1.141 33.648 32.500 0.012 0.000 1.084 49 K HN 0.667 nan 8.250 nan 0.000 0.463 50 I N 0.783 121.365 120.570 0.020 0.000 2.404 50 I HA 0.464 4.634 4.170 -0.000 0.000 0.293 50 I C -0.862 175.288 176.117 0.055 0.000 0.992 50 I CA -0.492 60.818 61.300 0.015 0.000 1.149 50 I CB 2.107 40.105 38.000 -0.003 0.000 1.315 50 I HN 0.333 nan 8.210 nan 0.000 0.446 51 T N 3.784 118.373 114.554 0.059 0.000 2.912 51 T HA 0.656 5.006 4.350 -0.000 0.000 0.299 51 T C -0.395 174.370 174.700 0.110 0.000 1.052 51 T CA -0.434 61.731 62.100 0.109 0.000 0.996 51 T CB 2.173 71.111 68.868 0.117 0.000 1.070 51 T HN 0.920 nan 8.240 nan 0.000 0.465 52 T N 0.517 115.163 114.554 0.153 0.000 2.647 52 T HA 0.337 4.686 4.350 -0.000 0.000 0.302 52 T C -0.649 174.171 174.700 0.200 0.000 1.389 52 T CA -0.479 61.726 62.100 0.175 0.000 1.037 52 T CB 1.090 70.097 68.868 0.231 0.000 1.755 52 T HN 0.546 nan 8.240 nan 0.000 0.467 53 E N 0.620 120.918 120.200 0.164 0.000 2.476 53 E HA 0.340 4.690 4.350 -0.000 0.000 0.196 53 E C -0.293 176.369 176.600 0.104 0.000 1.029 53 E CA -0.224 56.279 56.400 0.172 0.000 0.896 53 E CB 0.583 30.341 29.700 0.096 0.000 1.012 53 E HN 0.553 nan 8.360 nan 0.000 0.475 54 S N -1.226 114.405 115.700 -0.115 0.000 2.587 54 S HA 0.161 4.631 4.470 -0.000 0.000 0.269 54 S C -0.044 174.167 174.600 -0.647 0.000 1.154 54 S CA -0.878 57.003 58.200 -0.531 0.000 0.824 54 S CB 1.410 64.468 63.200 -0.237 0.000 1.118 54 S HN -0.198 nan 8.310 nan 0.000 0.462 55 D N 0.265 120.185 120.400 -0.799 0.000 2.149 55 D HA -0.050 4.590 4.640 -0.000 0.000 0.198 55 D C 1.345 177.570 176.300 -0.124 0.000 0.990 55 D CA 1.363 55.118 54.000 -0.409 0.000 0.839 55 D CB -0.225 40.410 40.800 -0.275 0.000 0.948 55 D HN 0.492 nan 8.370 nan 0.000 0.460 56 F N 1.579 121.407 119.950 -0.203 0.000 2.206 56 F HA -0.075 4.452 4.527 -0.000 0.000 0.298 56 F C 2.348 178.120 175.800 -0.046 0.000 1.090 56 F CA 1.175 59.110 58.000 -0.108 0.000 1.323 56 F CB -0.252 38.686 39.000 -0.104 0.000 1.028 56 F HN -0.122 nan 8.300 nan 0.000 0.492 57 Q N -0.312 119.351 119.800 -0.228 0.000 2.167 57 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 57 Q C 2.115 178.089 176.000 -0.043 0.000 0.970 57 Q CA 1.395 57.108 55.803 -0.151 0.000 0.855 57 Q CB -0.373 28.326 28.738 -0.065 0.000 0.911 57 Q HN 0.399 nan 8.270 nan 0.000 0.438 58 L N 1.270 122.452 121.223 -0.069 0.000 2.083 58 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 58 L C 1.731 178.560 176.870 -0.067 0.000 1.083 58 L CA 1.819 56.639 54.840 -0.035 0.000 0.752 58 L CB -0.250 41.796 42.059 -0.022 0.000 0.899 58 L HN 0.174 nan 8.230 nan 0.000 0.433 59 E N -1.190 118.944 120.200 -0.111 0.000 2.106 59 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 59 E C 2.078 178.585 176.600 -0.155 0.000 0.984 59 E CA 1.099 57.438 56.400 -0.101 0.000 0.806 59 E CB -0.155 29.514 29.700 -0.051 0.000 0.750 59 E HN 0.648 nan 8.360 nan 0.000 0.458 60 Q N 0.592 120.225 119.800 -0.277 0.000 2.096 60 Q HA -0.163 4.177 4.340 -0.000 0.000 0.204 60 Q C 2.373 178.294 176.000 -0.131 0.000 0.982 60 Q CA 1.205 56.882 55.803 -0.211 0.000 0.850 60 Q CB -0.143 28.499 28.738 -0.160 0.000 0.901 60 Q HN 0.326 nan 8.270 nan 0.000 0.422 61 L N -0.136 121.014 121.223 -0.123 0.000 2.072 61 L HA -0.143 4.196 4.340 -0.000 0.000 0.205 61 L C 2.325 179.128 176.870 -0.111 0.000 1.079 61 L CA 0.781 55.534 54.840 -0.146 0.000 0.752 61 L CB -0.374 41.596 42.059 -0.149 0.000 0.906 61 L HN 0.227 nan 8.230 nan 0.000 0.436 62 I N 0.179 120.697 120.570 -0.085 0.000 2.286 62 I HA -0.288 3.882 4.170 -0.000 0.000 0.248 62 I C 2.720 178.779 176.117 -0.095 0.000 1.115 62 I CA 1.322 62.576 61.300 -0.076 0.000 1.392 62 I CB -0.146 37.825 38.000 -0.049 0.000 1.065 62 I HN 0.366 nan 8.210 nan 0.000 0.418 63 E N 1.544 121.692 120.200 -0.087 0.000 2.077 63 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 63 E C 2.301 178.847 176.600 -0.091 0.000 0.989 63 E CA 1.390 57.740 56.400 -0.082 0.000 0.800 63 E CB -0.105 29.563 29.700 -0.054 0.000 0.746 63 E HN 0.463 nan 8.360 nan 0.000 0.452 64 I N 1.238 121.750 120.570 -0.096 0.000 2.179 64 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 64 I C 2.574 178.633 176.117 -0.097 0.000 1.088 64 I CA 0.875 62.117 61.300 -0.097 0.000 1.357 64 I CB -0.368 37.559 38.000 -0.122 0.000 1.051 64 I HN 0.310 nan 8.210 nan 0.000 0.409 65 L N 0.862 122.022 121.223 -0.104 0.000 2.046 65 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 65 L C 2.258 179.061 176.870 -0.112 0.000 1.077 65 L CA 1.879 56.661 54.840 -0.097 0.000 0.747 65 L CB -0.964 41.043 42.059 -0.087 0.000 0.896 65 L HN 0.153 nan 8.230 nan 0.000 0.432 66 I N 0.635 121.114 120.570 -0.152 0.000 2.208 66 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 66 I C 2.609 178.642 176.117 -0.140 0.000 1.097 66 I CA 1.403 62.574 61.300 -0.216 0.000 1.363 66 I CB -1.204 36.569 38.000 -0.378 0.000 1.051 66 I HN 0.488 nan 8.210 nan 0.000 0.413 67 G N 0.028 108.766 108.800 -0.104 0.000 2.433 67 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 67 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 67 G C 1.744 176.611 174.900 -0.055 0.000 1.186 67 G CA 0.991 46.051 45.100 -0.067 0.000 0.779 67 G HN 0.368 nan 8.290 nan 0.000 0.543 68 S N -0.241 115.424 115.700 -0.059 0.000 2.368 68 S HA -0.244 4.226 4.470 -0.000 0.000 0.226 68 S C 2.462 177.038 174.600 -0.040 0.000 1.044 68 S CA 1.360 59.531 58.200 -0.048 0.000 1.062 68 S CB -0.780 62.388 63.200 -0.054 0.000 0.931 68 S HN 0.524 nan 8.310 nan 0.000 0.440 69 C N 1.499 120.769 119.300 -0.049 0.000 2.386 69 C HA -0.098 4.362 4.460 -0.000 0.000 0.279 69 C C 2.503 177.475 174.990 -0.029 0.000 1.208 69 C CA 0.691 59.685 59.018 -0.040 0.000 1.747 69 C CB -1.417 26.289 27.740 -0.058 0.000 2.046 69 C HN 0.572 nan 8.230 nan 0.000 0.453 70 I N 0.256 120.805 120.570 -0.034 0.000 2.315 70 I HA -0.253 3.917 4.170 -0.000 0.000 0.251 70 I C 2.462 178.572 176.117 -0.011 0.000 1.125 70 I CA 1.583 62.873 61.300 -0.016 0.000 1.392 70 I CB -0.600 37.391 38.000 -0.015 0.000 1.065 70 I HN 0.482 nan 8.210 nan 0.000 0.424 71 K N 0.509 120.899 120.400 -0.017 0.000 2.288 71 K HA -0.129 4.191 4.320 -0.000 0.000 0.201 71 K C 1.794 178.389 176.600 -0.009 0.000 1.048 71 K CA 0.658 56.938 56.287 -0.013 0.000 0.956 71 K CB 0.001 32.492 32.500 -0.017 0.000 0.746 71 K HN 0.171 nan 8.250 nan 0.000 0.461 72 R N -0.707 119.786 120.500 -0.010 0.000 2.586 72 R HA 0.070 4.410 4.340 -0.000 0.000 0.336 72 R C 0.678 176.976 176.300 -0.003 0.000 1.060 72 R CA 0.717 56.814 56.100 -0.006 0.000 1.079 72 R CB 0.374 30.671 30.300 -0.006 0.000 1.317 72 R HN 0.174 nan 8.270 nan 0.000 0.568 73 G N 1.013 109.811 108.800 -0.004 0.000 2.304 73 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.252 73 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.252 73 G C 0.232 175.129 174.900 -0.005 0.000 1.014 73 G CA 0.356 45.454 45.100 -0.003 0.000 0.619 73 G HN 0.327 nan 8.290 nan 0.000 0.525 74 I N 2.388 122.954 120.570 -0.007 0.000 2.453 74 I HA 0.288 4.458 4.170 -0.000 0.000 0.300 74 I C 0.917 177.032 176.117 -0.004 0.000 1.159 74 I CA -0.297 60.998 61.300 -0.008 0.000 1.379 74 I CB 0.336 38.330 38.000 -0.009 0.000 1.460 74 I HN 0.217 nan 8.210 nan 0.000 0.601 75 E N 4.359 124.560 120.200 0.001 0.000 2.425 75 E HA -0.132 4.218 4.350 -0.000 0.000 0.258 75 E C 1.306 177.943 176.600 0.061 0.000 1.151 75 E CA 0.280 56.694 56.400 0.024 0.000 0.958 75 E CB 0.477 30.186 29.700 0.015 0.000 0.968 75 E HN 0.368 nan 8.360 nan 0.000 0.451 76 H N 1.649 120.699 119.070 -0.033 0.000 2.289 76 H HA -0.131 4.425 4.556 -0.000 0.000 0.296 76 H C 1.608 176.912 175.328 -0.040 0.000 1.091 76 H CA 2.341 58.371 56.048 -0.031 0.000 1.274 76 H CB -0.362 29.385 29.762 -0.025 0.000 1.364 76 H HN 0.469 nan 8.280 nan 0.000 0.490 77 S N -0.295 115.448 115.700 0.071 0.000 2.440 77 S HA -0.137 4.333 4.470 -0.000 0.000 0.240 77 S C 2.192 176.773 174.600 -0.032 0.000 1.014 77 S CA 1.203 59.380 58.200 -0.037 0.000 0.980 77 S CB -0.222 62.917 63.200 -0.101 0.000 0.775 77 S HN 0.372 nan 8.310 nan 0.000 0.499 78 S N 0.883 116.577 115.700 -0.011 0.000 2.561 78 S HA 0.243 4.713 4.470 -0.000 0.000 0.225 78 S C 0.395 174.999 174.600 0.005 0.000 0.977 78 S CA 0.235 58.421 58.200 -0.024 0.000 0.926 78 S CB -0.239 62.946 63.200 -0.025 0.000 0.769 78 S HN 0.390 nan 8.310 nan 0.000 0.533 79 L N 2.066 123.317 121.223 0.046 0.000 2.282 79 L HA 0.440 4.780 4.340 -0.000 0.000 0.288 79 L C -0.489 176.416 176.870 0.058 0.000 1.033 79 L CA -0.602 54.268 54.840 0.050 0.000 0.807 79 L CB 1.111 43.202 42.059 0.052 0.000 1.209 79 L HN -0.111 nan 8.230 nan 0.000 0.423 80 D N 4.462 124.883 120.400 0.034 0.000 2.499 80 D HA 0.353 4.993 4.640 -0.000 0.000 0.225 80 D C -0.422 175.899 176.300 0.035 0.000 1.124 80 D CA -0.208 53.811 54.000 0.031 0.000 0.938 80 D CB 0.417 41.229 40.800 0.020 0.000 1.014 80 D HN 0.240 nan 8.370 nan 0.000 0.517 81 I N 4.276 124.875 120.570 0.048 0.000 2.325 81 I HA 0.261 4.431 4.170 -0.000 0.000 0.291 81 I C -1.725 174.416 176.117 0.041 0.000 1.019 81 I CA -1.835 59.492 61.300 0.045 0.000 1.302 81 I CB 1.129 39.164 38.000 0.059 0.000 1.401 81 I HN 0.193 nan 8.210 nan 0.000 0.485 82 P HA 0.087 nan 4.420 nan 0.000 0.268 82 P C 0.287 177.610 177.300 0.039 0.000 1.205 82 P CA -0.180 62.943 63.100 0.038 0.000 0.771 82 P CB 1.025 32.749 31.700 0.040 0.000 0.858 83 A N 2.358 125.200 122.820 0.036 0.000 1.929 83 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 83 A C 0.907 178.514 177.584 0.038 0.000 1.176 83 A CA 1.248 53.306 52.037 0.035 0.000 0.628 83 A CB -0.507 18.511 19.000 0.030 0.000 0.816 83 A HN 0.640 nan 8.150 nan 0.000 0.444 84 E N -0.148 120.077 120.200 0.042 0.000 2.212 84 E HA 0.471 4.821 4.350 -0.000 0.000 0.268 84 E C -0.409 176.226 176.600 0.058 0.000 0.902 84 E CA -0.333 56.096 56.400 0.048 0.000 0.779 84 E CB 1.515 31.243 29.700 0.046 0.000 1.172 84 E HN 0.357 nan 8.360 nan 0.000 0.409 85 S N 2.860 118.603 115.700 0.071 0.000 2.616 85 S HA 0.392 4.862 4.470 -0.000 0.000 0.277 85 S C -0.143 174.500 174.600 0.072 0.000 1.234 85 S CA -0.957 57.294 58.200 0.085 0.000 1.028 85 S CB 1.311 64.584 63.200 0.121 0.000 0.988 85 S HN 0.396 nan 8.310 nan 0.000 0.522 86 E N 1.213 121.446 120.200 0.055 0.000 2.266 86 E HA 0.222 4.572 4.350 -0.000 0.000 0.277 86 E C -0.843 175.594 176.600 -0.272 0.000 1.018 86 E CA -0.145 56.260 56.400 0.008 0.000 0.840 86 E CB 0.945 30.750 29.700 0.174 0.000 1.082 86 E HN 0.860 nan 8.360 nan 0.000 0.395 87 H N 3.767 122.566 119.070 -0.451 0.000 2.762 87 H HA 0.234 4.790 4.556 0.000 0.000 0.310 87 H C -0.743 174.250 175.328 -0.558 0.000 1.004 87 H CA -0.572 55.055 56.048 -0.702 0.000 1.267 87 H CB 0.298 29.774 29.762 -0.477 0.000 1.437 87 H HN 0.484 nan 8.280 nan 0.000 0.498 88 H N 3.534 122.580 119.070 -0.040 0.000 2.800 88 H HA 0.361 4.917 4.556 -0.000 0.000 0.322 88 H C 0.780 176.051 175.328 -0.096 0.000 0.979 88 H CA -0.424 55.561 56.048 -0.106 0.000 1.277 88 H CB 1.336 31.067 29.762 -0.051 0.000 1.484 88 H HN 0.956 nan 8.280 nan 0.000 0.512 89 G N 3.700 112.447 108.800 -0.089 0.000 2.556 89 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.283 89 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.283 89 G C 0.591 175.488 174.900 -0.005 0.000 1.177 89 G CA 0.361 45.439 45.100 -0.037 0.000 0.978 89 G HN 0.601 nan 8.290 nan 0.000 0.554 90 K N 0.250 120.686 120.400 0.061 0.000 2.404 90 K HA 0.378 4.698 4.320 -0.000 0.000 0.194 90 K C 0.717 177.370 176.600 0.089 0.000 1.023 90 K CA -0.016 56.334 56.287 0.105 0.000 1.094 90 K CB 0.280 32.838 32.500 0.097 0.000 0.841 90 K HN 0.353 nan 8.250 nan 0.000 0.523 91 L N 0.975 122.227 121.223 0.049 0.000 2.322 91 L HA 0.372 4.712 4.340 -0.000 0.000 0.279 91 L C -0.683 176.027 176.870 -0.267 0.000 1.036 91 L CA -1.096 53.781 54.840 0.063 0.000 0.807 91 L CB 0.579 42.775 42.059 0.227 0.000 1.226 91 L HN -0.065 nan 8.230 nan 0.000 0.433 92 Y N 0.722 120.981 120.300 -0.069 0.000 2.364 92 Y HA 0.566 5.116 4.550 0.000 0.000 0.340 92 Y C 0.240 176.127 175.900 -0.022 0.000 0.975 92 Y CA -0.538 57.473 58.100 -0.148 0.000 1.089 92 Y CB 2.263 40.636 38.460 -0.144 0.000 1.192 92 Y HN 0.611 nan 8.280 nan 0.000 0.454 93 S N 2.140 117.907 115.700 0.113 0.000 2.607 93 S HA 0.785 5.255 4.470 -0.000 0.000 0.273 93 S C -1.521 173.156 174.600 0.128 0.000 1.148 93 S CA -1.265 57.036 58.200 0.168 0.000 0.833 93 S CB 2.572 65.944 63.200 0.286 0.000 1.130 93 S HN 0.555 nan 8.310 nan 0.000 0.470 94 K N 0.560 121.020 120.400 0.099 0.000 2.507 94 K HA 0.361 4.681 4.320 -0.000 0.000 0.251 94 K C -1.347 175.286 176.600 0.056 0.000 0.943 94 K CA -0.428 55.902 56.287 0.072 0.000 0.794 94 K CB 2.155 34.686 32.500 0.051 0.000 1.188 94 K HN 0.665 nan 8.250 nan 0.000 0.428 95 E N 3.535 123.765 120.200 0.050 0.000 2.081 95 E HA 0.199 4.549 4.350 -0.000 0.000 0.281 95 E C -0.517 176.098 176.600 0.025 0.000 0.986 95 E CA -0.445 55.975 56.400 0.033 0.000 0.796 95 E CB 1.067 30.785 29.700 0.030 0.000 1.085 95 E HN 0.332 nan 8.360 nan 0.000 0.398 96 I N 3.573 124.153 120.570 0.016 0.000 2.342 96 I HA 0.070 4.240 4.170 -0.000 0.000 0.291 96 I C 0.434 176.558 176.117 0.011 0.000 1.010 96 I CA -0.169 61.139 61.300 0.014 0.000 1.308 96 I CB 0.683 38.686 38.000 0.005 0.000 1.400 96 I HN 0.130 nan 8.210 nan 0.000 0.488 97 K N 6.773 127.182 120.400 0.015 0.000 2.297 97 K HA 0.417 4.737 4.320 -0.000 0.000 0.286 97 K C -0.701 175.904 176.600 0.009 0.000 1.053 97 K CA -0.478 55.816 56.287 0.012 0.000 0.940 97 K CB 0.834 33.342 32.500 0.013 0.000 1.019 97 K HN 0.477 nan 8.250 nan 0.000 0.475 98 L N 3.480 124.707 121.223 0.006 0.000 2.380 98 L HA 0.093 4.433 4.340 -0.000 0.000 0.273 98 L C 0.449 177.321 176.870 0.002 0.000 1.138 98 L CA 0.001 54.843 54.840 0.003 0.000 0.832 98 L CB 0.438 42.498 42.059 0.003 0.000 1.124 98 L HN 0.425 nan 8.230 nan 0.000 0.454 99 K N 3.273 123.671 120.400 -0.004 0.000 2.307 99 K HA 0.134 4.454 4.320 -0.000 0.000 0.240 99 K C -0.396 176.200 176.600 -0.006 0.000 1.214 99 K CA -0.079 56.204 56.287 -0.007 0.000 1.149 99 K CB 0.184 32.670 32.500 -0.023 0.000 1.668 99 K HN 0.371 nan 8.250 nan 0.000 0.314 100 Q N 1.366 121.168 119.800 0.002 0.000 2.377 100 Q HA 0.343 4.683 4.340 -0.000 0.000 0.249 100 Q C -0.061 175.945 176.000 0.010 0.000 1.005 100 Q CA 0.095 55.901 55.803 0.005 0.000 0.912 100 Q CB 0.955 29.697 28.738 0.007 0.000 1.223 100 Q HN 0.682 nan 8.270 nan 0.000 0.459 101 G N 2.664 111.473 108.800 0.014 0.000 2.619 101 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.686 101 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.686 101 G C -0.915 174.013 174.900 0.046 0.000 1.256 101 G CA -0.922 44.193 45.100 0.025 0.000 0.826 101 G HN 0.583 nan 8.290 nan 0.000 0.619 102 I N 1.499 122.105 120.570 0.059 0.000 2.307 102 I HA 0.285 4.455 4.170 -0.000 0.000 0.289 102 I C 0.789 176.940 176.117 0.057 0.000 1.021 102 I CA -0.480 60.876 61.300 0.094 0.000 1.224 102 I CB 1.187 39.253 38.000 0.111 0.000 1.376 102 I HN 0.534 nan 8.210 nan 0.000 0.470 103 E N 3.278 123.508 120.200 0.050 0.000 2.369 103 E HA 0.134 4.484 4.350 -0.000 0.000 0.255 103 E C 0.979 177.599 176.600 0.034 0.000 1.172 103 E CA -0.286 56.134 56.400 0.033 0.000 0.932 103 E CB 0.956 30.672 29.700 0.028 0.000 1.040 103 E HN 0.515 nan 8.360 nan 0.000 0.454 104 T N 0.835 115.402 114.554 0.023 0.000 2.620 104 T HA -0.295 4.054 4.350 -0.000 0.000 0.267 104 T C 1.646 176.359 174.700 0.023 0.000 1.044 104 T CA 1.988 64.098 62.100 0.018 0.000 1.161 104 T CB -0.200 68.675 68.868 0.012 0.000 0.862 104 T HN 0.587 nan 8.240 nan 0.000 0.438 105 E N -0.029 120.186 120.200 0.026 0.000 2.085 105 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 105 E C 2.150 178.775 176.600 0.042 0.000 0.994 105 E CA 1.295 57.712 56.400 0.029 0.000 0.801 105 E CB -0.167 29.550 29.700 0.028 0.000 0.743 105 E HN 0.341 nan 8.360 nan 0.000 0.453 106 M N 0.517 120.152 119.600 0.058 0.000 2.200 106 M HA 0.010 4.490 4.480 -0.000 0.000 0.265 106 M C 1.977 178.324 176.300 0.079 0.000 1.066 106 M CA 1.790 57.148 55.300 0.097 0.000 1.127 106 M CB -0.316 32.367 32.600 0.138 0.000 1.379 106 M HN 0.153 nan 8.290 nan 0.000 0.420 107 A N 0.212 123.059 122.820 0.045 0.000 1.902 107 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 107 A C 2.190 179.773 177.584 -0.002 0.000 1.181 107 A CA 1.901 53.941 52.037 0.005 0.000 0.623 107 A CB -0.687 18.313 19.000 -0.001 0.000 0.818 107 A HN 0.591 nan 8.150 nan 0.000 0.443 108 K N -0.243 120.163 120.400 0.011 0.000 2.097 108 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 108 K C 2.053 178.662 176.600 0.015 0.000 1.050 108 K CA 1.492 57.784 56.287 0.009 0.000 0.938 108 K CB -0.188 32.319 32.500 0.011 0.000 0.718 108 K HN 0.431 nan 8.250 nan 0.000 0.442 109 K N 0.897 121.316 120.400 0.031 0.000 2.063 109 K HA -0.103 4.217 4.320 -0.000 0.000 0.208 109 K C 2.142 178.759 176.600 0.029 0.000 1.048 109 K CA 1.245 57.557 56.287 0.041 0.000 0.928 109 K CB -0.120 32.423 32.500 0.073 0.000 0.713 109 K HN 0.095 nan 8.250 nan 0.000 0.442 110 I N 0.878 121.452 120.570 0.006 0.000 2.202 110 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 110 I C 2.660 178.763 176.117 -0.022 0.000 1.091 110 I CA 1.702 62.979 61.300 -0.038 0.000 1.368 110 I CB -0.688 37.233 38.000 -0.131 0.000 1.058 110 I HN 0.383 nan 8.210 nan 0.000 0.410 111 T N -0.817 113.724 114.554 -0.023 0.000 2.788 111 T HA -0.251 4.099 4.350 -0.000 0.000 0.268 111 T C 1.835 176.531 174.700 -0.006 0.000 1.044 111 T CA 1.594 63.683 62.100 -0.019 0.000 1.139 111 T CB -0.263 68.591 68.868 -0.023 0.000 0.867 111 T HN 0.122 nan 8.240 nan 0.000 0.454 112 K N 1.007 121.408 120.400 0.002 0.000 2.026 112 K HA 0.024 4.344 4.320 -0.000 0.000 0.208 112 K C 2.190 178.798 176.600 0.013 0.000 1.048 112 K CA 1.341 57.633 56.287 0.008 0.000 0.929 112 K CB -0.938 31.570 32.500 0.013 0.000 0.713 112 K HN 0.362 nan 8.250 nan 0.000 0.439 113 L N 0.302 121.536 121.223 0.018 0.000 2.017 113 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 113 L C 1.993 178.876 176.870 0.022 0.000 1.073 113 L CA 1.572 56.428 54.840 0.025 0.000 0.745 113 L CB -0.623 41.459 42.059 0.038 0.000 0.894 113 L HN 0.100 nan 8.230 nan 0.000 0.432 114 V N 0.098 120.022 119.914 0.017 0.000 2.252 114 V HA -0.367 3.753 4.120 -0.000 0.000 0.249 114 V C 2.631 178.731 176.094 0.010 0.000 1.056 114 V CA 2.326 64.636 62.300 0.016 0.000 1.022 114 V CB -0.815 31.012 31.823 0.007 0.000 0.641 114 V HN 0.489 nan 8.190 nan 0.000 0.445 115 K N -0.057 120.345 120.400 0.004 0.000 2.015 115 K HA -0.257 4.063 4.320 -0.000 0.000 0.216 115 K C 1.884 178.488 176.600 0.007 0.000 1.052 115 K CA 2.077 58.365 56.287 0.003 0.000 0.937 115 K CB -0.522 31.978 32.500 0.001 0.000 0.719 115 K HN 0.451 nan 8.250 nan 0.000 0.446 116 D N 0.255 120.661 120.400 0.010 0.000 2.265 116 D HA -0.118 4.522 4.640 -0.000 0.000 0.208 116 D C 1.938 178.245 176.300 0.012 0.000 0.977 116 D CA 1.405 55.412 54.000 0.011 0.000 0.871 116 D CB -0.226 40.582 40.800 0.014 0.000 0.925 116 D HN 0.258 nan 8.370 nan 0.000 0.485 117 S N 0.033 115.742 115.700 0.015 0.000 2.453 117 S HA -0.103 4.367 4.470 -0.000 0.000 0.231 117 S C 1.067 175.674 174.600 0.013 0.000 1.005 117 S CA 0.449 58.659 58.200 0.016 0.000 0.949 117 S CB 0.082 63.295 63.200 0.021 0.000 0.774 117 S HN 0.044 nan 8.310 nan 0.000 0.510 118 K N -0.406 120.000 120.400 0.010 0.000 3.553 118 K HA -0.152 4.168 4.320 -0.000 0.000 0.303 118 K C 0.111 176.716 176.600 0.009 0.000 1.327 118 K CA 0.901 57.192 56.287 0.008 0.000 0.983 118 K CB -2.819 29.685 32.500 0.007 0.000 1.275 118 K HN 0.568 nan 8.250 nan 0.000 0.453 119 I N 2.102 122.679 120.570 0.012 0.000 2.813 119 I HA -0.095 4.075 4.170 -0.000 0.000 0.287 119 I C 1.007 177.130 176.117 0.010 0.000 1.196 119 I CA 0.429 61.738 61.300 0.015 0.000 1.421 119 I CB 0.185 38.200 38.000 0.025 0.000 1.365 119 I HN -0.053 nan 8.210 nan 0.000 0.591 120 K N 5.698 126.103 120.400 0.009 0.000 2.307 120 K HA 0.273 4.593 4.320 -0.000 0.000 0.240 120 K C -0.829 175.770 176.600 -0.001 0.000 1.214 120 K CA -0.195 56.094 56.287 0.003 0.000 1.149 120 K CB -0.126 32.375 32.500 0.003 0.000 1.668 120 K HN 0.455 nan 8.250 nan 0.000 0.314 121 V N -1.090 118.820 119.914 -0.008 0.000 3.078 121 V HA 0.502 4.622 4.120 -0.000 0.000 0.311 121 V C -1.133 174.939 176.094 -0.037 0.000 1.138 121 V CA -1.373 60.911 62.300 -0.026 0.000 1.007 121 V CB 1.920 33.726 31.823 -0.029 0.000 1.045 121 V HN 0.450 nan 8.190 nan 0.000 0.432 122 Q N 0.715 120.481 119.800 -0.056 0.000 2.306 122 Q HA 0.800 5.140 4.340 -0.000 0.000 0.265 122 Q C -0.389 175.562 176.000 -0.083 0.000 1.022 122 Q CA -0.481 55.288 55.803 -0.056 0.000 0.853 122 Q CB 1.774 30.483 28.738 -0.047 0.000 1.327 122 Q HN 1.014 nan 8.270 nan 0.000 0.449 123 T N -0.512 114.001 114.554 -0.069 0.000 2.829 123 T HA 0.568 4.918 4.350 -0.000 0.000 0.280 123 T C -0.452 174.205 174.700 -0.070 0.000 0.999 123 T CA -0.926 61.124 62.100 -0.083 0.000 0.983 123 T CB 1.175 70.001 68.868 -0.069 0.000 0.968 123 T HN 0.613 nan 8.240 nan 0.000 0.446 124 Q N 2.080 121.831 119.800 -0.081 0.000 2.333 124 Q HA 0.484 4.824 4.340 -0.000 0.000 0.268 124 Q C -0.679 175.285 176.000 -0.060 0.000 1.007 124 Q CA -0.616 55.149 55.803 -0.063 0.000 0.810 124 Q CB 2.276 30.977 28.738 -0.062 0.000 1.264 124 Q HN 0.688 nan 8.270 nan 0.000 0.452 125 I N 3.629 124.172 120.570 -0.044 0.000 2.347 125 I HA 0.021 4.191 4.170 -0.000 0.000 0.294 125 I C -0.040 176.058 176.117 -0.032 0.000 1.090 125 I CA 0.157 61.434 61.300 -0.037 0.000 1.314 125 I CB 0.255 38.239 38.000 -0.026 0.000 1.423 125 I HN 0.377 nan 8.210 nan 0.000 0.503 126 Q N 6.084 125.863 119.800 -0.034 0.000 2.381 126 Q HA 0.463 4.803 4.340 -0.000 0.000 0.263 126 Q C 0.757 176.744 176.000 -0.020 0.000 1.030 126 Q CA -0.368 55.419 55.803 -0.028 0.000 0.772 126 Q CB 1.960 30.678 28.738 -0.034 0.000 1.232 126 Q HN 0.917 nan 8.270 nan 0.000 0.476 127 G N 3.371 112.162 108.800 -0.014 0.000 2.596 127 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.304 127 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.304 127 G C 0.183 175.080 174.900 -0.006 0.000 1.189 127 G CA 0.272 45.367 45.100 -0.009 0.000 0.986 127 G HN 0.664 nan 8.290 nan 0.000 0.548 128 E N 1.529 121.727 120.200 -0.003 0.000 2.736 128 E HA 0.274 4.624 4.350 -0.000 0.000 0.208 128 E C 0.282 176.883 176.600 0.002 0.000 0.996 128 E CA -0.007 56.395 56.400 0.004 0.000 1.104 128 E CB 0.433 30.139 29.700 0.009 0.000 1.111 128 E HN 0.494 nan 8.360 nan 0.000 0.455 129 Q N 0.144 119.936 119.800 -0.013 0.000 2.495 129 Q HA 0.513 4.853 4.340 -0.000 0.000 0.287 129 Q C -0.969 175.003 176.000 -0.046 0.000 1.078 129 Q CA -0.919 54.867 55.803 -0.027 0.000 0.793 129 Q CB 3.164 31.883 28.738 -0.032 0.000 1.459 129 Q HN -0.059 nan 8.270 nan 0.000 0.422 130 V N 1.510 121.384 119.914 -0.067 0.000 2.409 130 V HA 0.411 4.531 4.120 -0.000 0.000 0.291 130 V C -0.507 175.524 176.094 -0.104 0.000 1.020 130 V CA -0.635 61.615 62.300 -0.084 0.000 0.848 130 V CB 1.597 33.359 31.823 -0.102 0.000 0.990 130 V HN 0.573 nan 8.190 nan 0.000 0.430 131 R N 3.845 124.274 120.500 -0.119 0.000 2.254 131 R HA 0.656 4.996 4.340 -0.000 0.000 0.318 131 R C -1.255 174.894 176.300 -0.251 0.000 1.031 131 R CA -0.316 55.678 56.100 -0.176 0.000 0.905 131 R CB 1.397 31.615 30.300 -0.138 0.000 1.050 131 R HN 0.540 nan 8.270 nan 0.000 0.456 132 V N 4.321 123.957 119.914 -0.463 0.000 2.370 132 V HA 0.385 4.505 4.120 -0.000 0.000 0.283 132 V C -0.241 175.553 176.094 -0.501 0.000 1.023 132 V CA -0.465 61.515 62.300 -0.533 0.000 0.857 132 V CB 1.706 33.032 31.823 -0.828 0.000 0.985 132 V HN 0.847 nan 8.190 nan 0.000 0.443 133 T N 3.335 117.730 114.554 -0.266 0.000 2.876 133 T HA 0.838 5.188 4.350 -0.000 0.000 0.289 133 T C 0.114 174.755 174.700 -0.098 0.000 1.014 133 T CA -0.405 61.593 62.100 -0.171 0.000 0.986 133 T CB 1.938 70.736 68.868 -0.116 0.000 1.021 133 T HN 1.068 nan 8.240 nan 0.000 0.458 134 G N 0.768 109.536 108.800 -0.054 0.000 2.623 134 G HA2 0.454 4.414 3.960 -0.000 0.000 0.290 134 G HA3 0.454 4.414 3.960 -0.000 0.000 0.290 134 G C -0.009 174.892 174.900 0.002 0.000 1.437 134 G CA -0.770 44.319 45.100 -0.019 0.000 0.798 134 G HN 0.554 nan 8.290 nan 0.000 0.488 135 K N -0.456 119.947 120.400 0.005 0.000 2.116 135 K HA 0.089 4.408 4.320 -0.000 0.000 0.203 135 K C 1.391 178.003 176.600 0.020 0.000 1.052 135 K CA 0.986 57.279 56.287 0.010 0.000 0.952 135 K CB 0.140 32.643 32.500 0.006 0.000 0.729 135 K HN 0.349 nan 8.250 nan 0.000 0.446 136 S N 0.918 116.632 115.700 0.024 0.000 2.480 136 S HA 0.136 4.606 4.470 -0.000 0.000 0.286 136 S C 0.854 175.483 174.600 0.049 0.000 1.180 136 S CA -0.816 57.402 58.200 0.030 0.000 1.075 136 S CB 1.612 64.825 63.200 0.023 0.000 0.996 136 S HN 0.274 nan 8.310 nan 0.000 0.487 137 R N 3.239 123.768 120.500 0.048 0.000 2.148 137 R HA -0.082 4.258 4.340 -0.000 0.000 0.227 137 R C 0.547 176.878 176.300 0.053 0.000 1.103 137 R CA 1.580 57.721 56.100 0.067 0.000 0.983 137 R CB -0.414 29.918 30.300 0.052 0.000 0.874 137 R HN 0.649 nan 8.270 nan 0.000 0.451 138 D N 1.371 121.788 120.400 0.029 0.000 2.104 138 D HA -0.157 4.483 4.640 -0.000 0.000 0.194 138 D C 1.282 177.599 176.300 0.029 0.000 0.994 138 D CA 1.399 55.407 54.000 0.014 0.000 0.830 138 D CB -0.304 40.500 40.800 0.007 0.000 0.959 138 D HN 0.308 nan 8.370 nan 0.000 0.452 139 D N 0.267 120.693 120.400 0.043 0.000 2.178 139 D HA -0.087 4.553 4.640 -0.000 0.000 0.201 139 D C 2.377 178.739 176.300 0.104 0.000 0.980 139 D CA 0.265 54.297 54.000 0.054 0.000 0.842 139 D CB -0.234 40.593 40.800 0.046 0.000 0.948 139 D HN 0.267 nan 8.370 nan 0.000 0.472 140 L N 0.617 121.935 121.223 0.158 0.000 2.046 140 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 140 L C 2.596 179.580 176.870 0.189 0.000 1.077 140 L CA 0.996 56.049 54.840 0.355 0.000 0.747 140 L CB -0.379 41.964 42.059 0.472 0.000 0.896 140 L HN -0.024 nan 8.230 nan 0.000 0.432 141 Q N -0.080 119.745 119.800 0.042 0.000 2.050 141 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 141 Q C 2.464 178.411 176.000 -0.089 0.000 0.980 141 Q CA 1.752 57.503 55.803 -0.087 0.000 0.840 141 Q CB -0.365 28.321 28.738 -0.088 0.000 0.898 141 Q HN 0.543 nan 8.270 nan 0.000 0.424 142 A N 0.521 123.326 122.820 -0.026 0.000 1.940 142 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 142 A C 2.448 180.024 177.584 -0.013 0.000 1.176 142 A CA 1.464 53.488 52.037 -0.021 0.000 0.631 142 A CB -0.716 18.285 19.000 0.003 0.000 0.814 142 A HN 0.207 nan 8.150 nan 0.000 0.446 143 V N 0.016 119.952 119.914 0.036 0.000 2.343 143 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 143 V C 2.417 178.505 176.094 -0.009 0.000 1.051 143 V CA 2.096 64.447 62.300 0.085 0.000 1.036 143 V CB -0.572 31.398 31.823 0.244 0.000 0.654 143 V HN 0.599 nan 8.190 nan 0.000 0.451 144 I N -0.684 119.745 120.570 -0.235 0.000 2.163 144 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 144 I C 2.717 178.623 176.117 -0.352 0.000 1.085 144 I CA 1.403 62.328 61.300 -0.625 0.000 1.347 144 I CB -0.399 36.998 38.000 -1.004 0.000 1.044 144 I HN 0.306 nan 8.210 nan 0.000 0.408 145 Q N 0.090 119.764 119.800 -0.209 0.000 2.084 145 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 145 Q C 2.243 178.228 176.000 -0.025 0.000 0.978 145 Q CA 1.601 57.345 55.803 -0.099 0.000 0.844 145 Q CB -0.561 28.133 28.738 -0.073 0.000 0.898 145 Q HN 0.434 nan 8.270 nan 0.000 0.426 146 L N -0.204 121.010 121.223 -0.014 0.000 1.994 146 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 146 L C 2.233 179.145 176.870 0.070 0.000 1.071 146 L CA 1.369 56.226 54.840 0.028 0.000 0.745 146 L CB -0.582 41.497 42.059 0.033 0.000 0.892 146 L HN -0.038 nan 8.230 nan 0.000 0.431 147 V N -0.440 119.532 119.914 0.097 0.000 2.407 147 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 147 V C 2.576 178.829 176.094 0.265 0.000 1.055 147 V CA 1.924 64.338 62.300 0.189 0.000 1.049 147 V CB -0.651 31.319 31.823 0.246 0.000 0.662 147 V HN 0.437 nan 8.190 nan 0.000 0.455 148 K N 0.315 120.848 120.400 0.222 0.000 2.147 148 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 148 K C 2.315 178.997 176.600 0.137 0.000 1.049 148 K CA 1.600 58.014 56.287 0.212 0.000 0.936 148 K CB -0.194 32.382 32.500 0.127 0.000 0.722 148 K HN 0.570 nan 8.250 nan 0.000 0.446 149 S N -0.229 115.530 115.700 0.098 0.000 2.503 149 S HA 0.194 4.664 4.470 -0.000 0.000 0.217 149 S C 0.780 175.424 174.600 0.074 0.000 0.999 149 S CA -0.113 58.128 58.200 0.068 0.000 0.914 149 S CB 0.193 63.418 63.200 0.042 0.000 0.782 149 S HN 0.207 nan 8.310 nan 0.000 0.520 150 A N 1.376 124.256 122.820 0.101 0.000 2.280 150 A HA 0.546 4.866 4.320 -0.000 0.000 0.268 150 A C 0.144 177.789 177.584 0.101 0.000 1.111 150 A CA -0.441 51.654 52.037 0.097 0.000 0.814 150 A CB 0.325 19.396 19.000 0.118 0.000 1.093 150 A HN 0.505 nan 8.150 nan 0.000 0.498 151 E N 1.058 121.307 120.200 0.081 0.000 3.303 151 E HA 0.228 4.578 4.350 -0.000 0.000 0.215 151 E C 0.033 176.671 176.600 0.064 0.000 1.181 151 E CA -0.086 56.348 56.400 0.056 0.000 0.998 151 E CB 0.595 30.310 29.700 0.024 0.000 1.312 151 E HN 0.599 nan 8.360 nan 0.000 0.412 152 L N -0.075 121.219 121.223 0.119 0.000 2.376 152 L HA 0.014 4.354 4.340 -0.000 0.000 0.219 152 L C 1.407 178.315 176.870 0.063 0.000 1.133 152 L CA 1.185 56.106 54.840 0.135 0.000 0.816 152 L CB -0.123 42.111 42.059 0.292 0.000 0.933 152 L HN 0.663 nan 8.230 nan 0.000 0.449 153 G N -0.048 108.742 108.800 -0.017 0.000 2.205 153 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.180 153 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.180 153 G C 0.026 174.846 174.900 -0.133 0.000 1.004 153 G CA 0.093 45.158 45.100 -0.059 0.000 0.670 153 G HN 0.447 nan 8.290 nan 0.000 0.496 154 Q N -0.123 119.507 119.800 -0.282 0.000 2.479 154 Q HA 0.592 4.932 4.340 -0.000 0.000 0.276 154 Q C -3.314 172.218 176.000 -0.779 0.000 0.989 154 Q CA -1.674 53.893 55.803 -0.394 0.000 0.864 154 Q CB 2.817 31.385 28.738 -0.283 0.000 1.444 154 Q HN 0.139 nan 8.270 nan 0.000 0.388 155 P HA 0.287 nan 4.420 nan 0.000 0.271 155 P C -1.220 175.651 177.300 -0.715 0.000 1.218 155 P CA 0.025 62.805 63.100 -0.533 0.000 0.780 155 P CB 0.289 31.848 31.700 -0.235 0.000 0.901 156 F N 0.407 120.276 119.950 -0.135 0.000 2.563 156 F HA 0.432 4.959 4.527 -0.000 0.000 0.316 156 F C 0.479 176.003 175.800 -0.460 0.000 1.076 156 F CA -0.663 57.155 58.000 -0.304 0.000 0.921 156 F CB 1.910 40.666 39.000 -0.408 0.000 1.209 156 F HN 0.181 nan 8.300 nan 0.000 0.462 157 Q N 1.307 120.943 119.800 -0.273 0.000 2.351 157 Q HA 0.688 5.028 4.340 -0.000 0.000 0.273 157 Q C -1.647 173.997 176.000 -0.594 0.000 1.077 157 Q CA -0.534 55.070 55.803 -0.330 0.000 0.843 157 Q CB 2.085 30.772 28.738 -0.086 0.000 1.367 157 Q HN 0.380 nan 8.270 nan 0.000 0.449 158 F N 1.897 121.885 119.950 0.063 0.000 2.460 158 F HA 0.514 5.041 4.527 -0.000 0.000 0.341 158 F C 0.023 175.801 175.800 -0.037 0.000 1.130 158 F CA -0.718 57.279 58.000 -0.005 0.000 0.962 158 F CB 0.934 39.933 39.000 -0.002 0.000 1.171 158 F HN 0.656 nan 8.300 nan 0.000 0.436 159 N N 0.184 118.854 118.700 -0.050 0.000 3.550 159 N HA 0.354 5.094 4.740 -0.000 0.000 0.345 159 N C -0.528 174.771 175.510 -0.353 0.000 1.647 159 N CA -1.054 51.923 53.050 -0.121 0.000 0.737 159 N CB 0.063 38.569 38.487 0.032 0.000 2.178 159 N HN 0.250 nan 8.380 nan 0.000 0.638 160 N N -1.410 117.221 118.700 -0.116 0.000 2.705 160 N HA -0.185 4.555 4.740 -0.000 0.000 0.255 160 N C -1.567 173.881 175.510 -0.104 0.000 1.008 160 N CA 0.153 53.164 53.050 -0.065 0.000 0.742 160 N CB -1.594 36.857 38.487 -0.061 0.000 0.906 160 N HN 0.451 nan 8.380 nan 0.000 0.541 161 F N 0.576 120.603 119.950 0.128 0.000 2.538 161 F HA 0.247 4.774 4.527 -0.000 0.000 0.371 161 F C 1.474 177.325 175.800 0.085 0.000 1.087 161 F CA 0.330 58.414 58.000 0.139 0.000 1.250 161 F CB 0.634 39.700 39.000 0.111 0.000 1.110 161 F HN 0.021 nan 8.300 nan 0.000 0.570 162 R N 1.930 122.559 120.500 0.215 0.000 2.673 162 R HA 0.284 4.624 4.340 -0.000 0.000 0.281 162 R C -0.792 175.574 176.300 0.109 0.000 0.991 162 R CA -1.123 55.052 56.100 0.126 0.000 0.896 162 R CB 1.717 32.055 30.300 0.063 0.000 1.201 162 R HN 0.496 nan 8.270 nan 0.000 0.457 163 D N 0.000 120.448 120.400 0.080 0.000 6.856 163 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 163 D CA 0.000 54.036 54.000 0.060 0.000 0.868 163 D CB 0.000 40.825 40.800 0.042 0.000 0.688 163 D HN 0.000 nan 8.370 nan 0.000 0.683