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 2aw4_1_H DATA FIRST_RESID 1 DATA SEQUENCE MQVILLDKVA NLGSLGDQVN VKAGYARNFL VPQGKAVPAT KKNIEFFEAR DATA SEQUENCE RAELEAKLAE VLAAANARAE KINALETVTI ASKAGDEGKL FGSIGTRDIA DATA SEQUENCE DAVTAAGVEV AKSEVRLPNG VLRTTGEHEV SFQVHSEVFA KVIVNVVAE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.011 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 Q N 1.647 121.451 119.800 0.007 0.000 2.406 2 Q HA 0.773 5.113 4.340 0.000 0.000 0.244 2 Q C -1.175 174.818 176.000 -0.012 0.000 0.884 2 Q CA -0.364 55.436 55.803 -0.006 0.000 0.813 2 Q CB 2.586 31.318 28.738 -0.009 0.000 1.368 2 Q HN 0.606 nan 8.270 nan 0.000 0.439 3 V N -0.358 119.545 119.914 -0.018 0.000 3.103 3 V HA 0.774 4.894 4.120 0.000 0.000 0.311 3 V C -1.019 175.042 176.094 -0.054 0.000 1.322 3 V CA -0.959 61.325 62.300 -0.028 0.000 1.063 3 V CB 2.468 34.284 31.823 -0.011 0.000 1.090 3 V HN 0.552 nan 8.190 nan 0.000 0.462 4 I N 1.861 122.395 120.570 -0.060 0.000 2.649 4 I HA 0.295 4.465 4.170 0.000 0.000 0.275 4 I C 0.491 176.570 176.117 -0.062 0.000 1.180 4 I CA -0.500 60.743 61.300 -0.094 0.000 1.049 4 I CB 1.597 39.523 38.000 -0.123 0.000 1.234 4 I HN 0.498 nan 8.210 nan 0.000 0.506 5 L N 4.121 125.316 121.223 -0.046 0.000 1.961 5 L HA -0.102 4.238 4.340 0.000 0.000 0.210 5 L C 1.970 178.825 176.870 -0.026 0.000 1.072 5 L CA 1.498 56.321 54.840 -0.027 0.000 0.749 5 L CB -1.131 40.927 42.059 -0.002 0.000 0.889 5 L HN 0.749 nan 8.230 nan 0.000 0.432 6 L N -1.568 119.637 121.223 -0.030 0.000 2.888 6 L HA -0.327 4.013 4.340 0.000 0.000 0.410 6 L C -0.042 176.828 176.870 0.000 0.000 0.695 6 L CA 1.980 56.812 54.840 -0.014 0.000 3.192 6 L CB -1.487 40.575 42.059 0.005 0.000 0.613 6 L HN 0.488 nan 8.230 nan 0.000 0.765 7 D N 1.512 121.911 120.400 -0.002 0.000 3.139 7 D HA 0.382 5.022 4.640 0.000 0.000 0.268 7 D C 0.118 176.424 176.300 0.010 0.000 1.322 7 D CA 0.020 54.022 54.000 0.003 0.000 0.940 7 D CB 0.095 40.891 40.800 -0.006 0.000 1.050 7 D HN 0.486 nan 8.370 nan 0.000 0.503 8 K N -0.695 119.713 120.400 0.014 0.000 2.572 8 K HA -0.012 4.308 4.320 0.000 0.000 0.273 8 K C -0.385 176.237 176.600 0.036 0.000 0.990 8 K CA 0.161 56.463 56.287 0.024 0.000 1.097 8 K CB 0.135 32.646 32.500 0.019 0.000 0.819 8 K HN 0.036 nan 8.250 nan 0.000 0.482 9 V N 2.285 122.233 119.914 0.057 0.000 2.658 9 V HA 0.475 4.595 4.120 0.000 0.000 0.259 9 V C 0.583 176.726 176.094 0.081 0.000 0.933 9 V CA -0.254 62.090 62.300 0.074 0.000 0.871 9 V CB 0.478 32.362 31.823 0.101 0.000 1.062 9 V HN 1.040 nan 8.190 nan 0.000 0.479 10 A N 3.044 125.896 122.820 0.052 0.000 3.790 10 A HA -0.309 4.011 4.320 0.000 0.000 0.269 10 A C 0.840 178.442 177.584 0.030 0.000 1.009 10 A CA 2.063 54.122 52.037 0.036 0.000 1.029 10 A CB -1.949 17.073 19.000 0.037 0.000 1.060 10 A HN 0.879 nan 8.150 nan 0.000 0.818 11 N N -0.660 118.070 118.700 0.050 0.000 2.503 11 N HA 0.382 5.122 4.740 0.000 0.000 0.267 11 N C 0.247 175.770 175.510 0.023 0.000 1.214 11 N CA -0.528 52.548 53.050 0.044 0.000 0.959 11 N CB 0.188 38.730 38.487 0.092 0.000 1.142 11 N HN 0.212 nan 8.380 nan 0.000 0.455 12 L N 2.377 123.606 121.223 0.010 0.000 3.163 12 L HA 0.203 4.543 4.340 0.000 0.000 0.261 12 L C 0.699 177.572 176.870 0.004 0.000 1.313 12 L CA 0.333 55.175 54.840 0.003 0.000 1.111 12 L CB -0.798 41.258 42.059 -0.005 0.000 1.511 12 L HN 0.560 nan 8.230 nan 0.000 0.419 13 G N -2.204 106.601 108.800 0.009 0.000 2.702 13 G HA2 0.595 4.555 3.960 0.000 0.000 0.296 13 G HA3 0.595 4.555 3.960 0.000 0.000 0.296 13 G C -1.330 173.570 174.900 0.001 0.000 1.463 13 G CA -0.408 44.692 45.100 0.000 0.000 0.890 13 G HN -0.083 nan 8.290 nan 0.000 0.534 14 S N -0.472 115.223 115.700 -0.008 0.000 2.599 14 S HA 0.634 5.104 4.470 0.000 0.000 0.287 14 S C 0.529 175.117 174.600 -0.019 0.000 1.105 14 S CA -0.547 57.649 58.200 -0.005 0.000 0.899 14 S CB 1.585 64.787 63.200 0.002 0.000 1.100 14 S HN 1.342 nan 8.310 nan 0.000 0.482 15 L N 0.743 121.959 121.223 -0.012 0.000 4.555 15 L HA -0.200 4.140 4.340 0.000 0.000 0.431 15 L C 0.619 177.444 176.870 -0.074 0.000 1.136 15 L CA 0.895 55.727 54.840 -0.014 0.000 0.972 15 L CB -2.011 40.053 42.059 0.008 0.000 1.999 15 L HN 1.229 nan 8.230 nan 0.000 0.900 16 G N 0.236 108.989 108.800 -0.079 0.000 3.402 16 G HA2 -0.027 3.933 3.960 0.000 0.000 0.686 16 G HA3 -0.027 3.933 3.960 0.000 0.000 0.686 16 G C -0.211 174.596 174.900 -0.155 0.000 0.983 16 G CA -0.252 44.772 45.100 -0.127 0.000 0.821 16 G HN 0.678 nan 8.290 nan 0.000 0.500 17 D N 2.295 122.635 120.400 -0.101 0.000 2.390 17 D HA 0.133 4.773 4.640 0.000 0.000 0.249 17 D C 1.262 177.492 176.300 -0.118 0.000 1.144 17 D CA 0.035 53.983 54.000 -0.087 0.000 0.880 17 D CB 1.101 41.877 40.800 -0.041 0.000 1.182 17 D HN 0.701 nan 8.370 nan 0.000 0.451 18 Q N 1.015 120.746 119.800 -0.116 0.000 2.356 18 Q HA 0.137 4.477 4.340 0.000 0.000 0.205 18 Q C 0.158 176.126 176.000 -0.052 0.000 0.901 18 Q CA -0.045 55.692 55.803 -0.110 0.000 0.938 18 Q CB 0.570 29.243 28.738 -0.109 0.000 1.081 18 Q HN 0.314 nan 8.270 nan 0.000 0.517 19 V N 2.199 122.089 119.914 -0.039 0.000 2.919 19 V HA 0.154 4.274 4.120 0.000 0.000 0.316 19 V C -0.004 176.081 176.094 -0.015 0.000 1.077 19 V CA -1.257 61.031 62.300 -0.020 0.000 0.977 19 V CB 1.576 33.391 31.823 -0.014 0.000 1.039 19 V HN 0.285 nan 8.190 nan 0.000 0.441 20 N N 1.743 120.438 118.700 -0.008 0.000 1.660 20 N HA -0.142 4.598 4.740 0.000 0.000 0.338 20 N C -0.686 174.825 175.510 0.002 0.000 1.283 20 N CA 0.912 53.961 53.050 -0.002 0.000 0.804 20 N CB 0.119 38.606 38.487 -0.001 0.000 1.049 20 N HN 0.596 nan 8.380 nan 0.000 0.511 21 V N 3.344 123.263 119.914 0.009 0.000 3.302 21 V HA 0.494 4.614 4.120 0.000 0.000 0.304 21 V C -0.005 176.112 176.094 0.040 0.000 1.209 21 V CA -0.871 61.444 62.300 0.024 0.000 1.032 21 V CB 1.398 33.239 31.823 0.030 0.000 1.219 21 V HN 0.666 nan 8.190 nan 0.000 0.469 22 K N 1.379 121.823 120.400 0.072 0.000 2.138 22 K HA 0.682 5.002 4.320 0.000 0.000 0.251 22 K C -0.351 176.315 176.600 0.111 0.000 1.015 22 K CA 0.073 56.413 56.287 0.088 0.000 0.917 22 K CB 0.993 33.562 32.500 0.114 0.000 1.021 22 K HN 0.834 nan 8.250 nan 0.000 0.485 23 A N -0.826 122.055 122.820 0.100 0.000 2.454 23 A HA 0.619 4.939 4.320 0.000 0.000 0.302 23 A C 0.718 178.364 177.584 0.103 0.000 1.079 23 A CA 0.010 52.098 52.037 0.085 0.000 0.731 23 A CB 1.469 20.498 19.000 0.047 0.000 1.299 23 A HN 0.728 nan 8.150 nan 0.000 0.413 24 G N -0.478 108.372 108.800 0.084 0.000 2.284 24 G HA2 -0.388 3.572 3.960 0.000 0.000 0.261 24 G HA3 -0.388 3.572 3.960 0.000 0.000 0.261 24 G C 1.030 176.008 174.900 0.131 0.000 0.997 24 G CA 1.621 46.770 45.100 0.081 0.000 0.621 24 G HN 1.914 nan 8.290 nan 0.000 0.534 25 Y N 1.548 121.867 120.300 0.032 0.000 2.263 25 Y HA 0.413 4.963 4.550 0.000 0.000 0.292 25 Y C 2.599 178.560 175.900 0.101 0.000 1.130 25 Y CA 1.777 59.908 58.100 0.051 0.000 1.179 25 Y CB -0.574 37.913 38.460 0.044 0.000 0.998 25 Y HN 0.500 nan 8.280 nan 0.000 0.532 26 A N 0.486 123.220 122.820 -0.142 0.000 2.030 26 A HA 0.023 4.343 4.320 0.000 0.000 0.215 26 A C 2.286 179.808 177.584 -0.104 0.000 1.164 26 A CA 0.758 52.652 52.037 -0.239 0.000 0.697 26 A CB -0.658 18.249 19.000 -0.155 0.000 0.827 26 A HN 0.456 nan 8.150 nan 0.000 0.457 27 R N -0.014 120.466 120.500 -0.034 0.000 2.153 27 R HA -0.156 4.184 4.340 0.000 0.000 0.252 27 R C -0.055 176.239 176.300 -0.010 0.000 1.158 27 R CA 1.887 57.979 56.100 -0.014 0.000 0.975 27 R CB -0.100 30.206 30.300 0.009 0.000 0.871 27 R HN 0.405 nan 8.270 nan 0.000 0.450 28 N N -1.218 117.489 118.700 0.011 0.000 2.725 28 N HA 0.138 4.878 4.740 0.000 0.000 0.248 28 N C -1.454 174.138 175.510 0.136 0.000 1.402 28 N CA -0.004 53.072 53.050 0.043 0.000 0.766 28 N CB 0.889 39.405 38.487 0.049 0.000 1.223 28 N HN 0.227 nan 8.380 nan 0.000 0.515 29 F N 0.692 120.570 119.950 -0.121 0.000 1.836 29 F HA -0.050 4.477 4.527 0.000 0.000 0.247 29 F C 0.342 176.034 175.800 -0.181 0.000 1.284 29 F CA -0.163 57.758 58.000 -0.132 0.000 1.181 29 F CB -0.541 38.378 39.000 -0.135 0.000 2.127 29 F HN 0.036 nan 8.300 nan 0.000 0.101 30 L N 1.851 122.833 121.223 -0.402 0.000 1.951 30 L HA -0.183 4.157 4.340 0.000 0.000 0.222 30 L C 2.217 178.883 176.870 -0.341 0.000 1.078 30 L CA 2.730 57.284 54.840 -0.477 0.000 0.778 30 L CB -1.285 40.490 42.059 -0.473 0.000 0.893 30 L HN 0.363 nan 8.230 nan 0.000 0.436 31 V N 0.653 120.430 119.914 -0.227 0.000 2.233 31 V HA -0.124 3.996 4.120 0.000 0.000 0.247 31 V C -1.474 174.529 176.094 -0.153 0.000 1.050 31 V CA 1.210 63.419 62.300 -0.152 0.000 1.010 31 V CB -1.963 29.800 31.823 -0.101 0.000 0.637 31 V HN 0.401 nan 8.190 nan 0.000 0.444 32 P HA 0.079 nan 4.420 nan 0.000 0.271 32 P C 0.206 177.399 177.300 -0.178 0.000 1.233 32 P CA 0.483 63.509 63.100 -0.125 0.000 0.764 32 P CB 1.303 32.956 31.700 -0.080 0.000 0.825 33 Q N 1.302 121.021 119.800 -0.134 0.000 2.231 33 Q HA -0.270 4.070 4.340 0.000 0.000 0.162 33 Q C 1.244 177.133 176.000 -0.186 0.000 2.377 33 Q CA 2.121 57.842 55.803 -0.137 0.000 0.925 33 Q CB -1.832 26.831 28.738 -0.125 0.000 0.899 33 Q HN 0.710 nan 8.270 nan 0.000 0.759 34 G N -0.011 108.612 108.800 -0.295 0.000 2.913 34 G HA2 0.208 4.168 3.960 0.000 0.000 0.145 34 G HA3 0.208 4.168 3.960 0.000 0.000 0.145 34 G C -0.658 174.125 174.900 -0.196 0.000 1.801 34 G CA 0.380 45.283 45.100 -0.328 0.000 1.033 34 G HN 0.123 nan 8.290 nan 0.000 0.495 35 K N 0.824 121.116 120.400 -0.180 0.000 2.354 35 K HA 0.673 4.993 4.320 0.000 0.000 0.257 35 K C 0.107 176.650 176.600 -0.096 0.000 1.062 35 K CA -0.169 56.055 56.287 -0.105 0.000 0.971 35 K CB 1.158 33.615 32.500 -0.071 0.000 1.305 35 K HN 0.547 nan 8.250 nan 0.000 0.449 36 A N 1.744 124.517 122.820 -0.079 0.000 2.615 36 A HA 0.189 4.509 4.320 0.000 0.000 0.230 36 A C 1.025 178.580 177.584 -0.049 0.000 1.062 36 A CA 0.554 52.554 52.037 -0.063 0.000 0.758 36 A CB -0.007 18.969 19.000 -0.039 0.000 0.995 36 A HN 0.831 nan 8.150 nan 0.000 0.511 37 V N -3.118 116.768 119.914 -0.046 0.000 3.161 37 V HA 0.224 4.344 4.120 0.000 0.000 0.228 37 V C -2.088 173.987 176.094 -0.033 0.000 1.415 37 V CA 0.092 62.368 62.300 -0.039 0.000 1.285 37 V CB -1.242 30.554 31.823 -0.044 0.000 1.100 37 V HN 0.696 nan 8.190 nan 0.000 0.478 38 P HA -0.229 nan 4.420 nan 0.000 0.050 38 P C 0.472 177.753 177.300 -0.032 0.000 0.586 38 P CA 1.814 64.894 63.100 -0.032 0.000 1.053 38 P CB -1.009 30.669 31.700 -0.035 0.000 1.820 39 A N 2.352 125.153 122.820 -0.032 0.000 2.958 39 A HA 0.275 4.595 4.320 0.000 0.000 0.247 39 A C 0.968 178.537 177.584 -0.024 0.000 1.679 39 A CA 0.234 52.252 52.037 -0.032 0.000 1.345 39 A CB -0.786 18.190 19.000 -0.040 0.000 1.013 39 A HN 0.446 nan 8.150 nan 0.000 0.641 40 T N -2.785 111.749 114.554 -0.032 0.000 2.758 40 T HA 0.483 4.833 4.350 0.000 0.000 0.285 40 T C 0.792 175.460 174.700 -0.054 0.000 0.981 40 T CA -0.751 61.326 62.100 -0.038 0.000 0.965 40 T CB 1.585 70.427 68.868 -0.044 0.000 0.927 40 T HN 0.230 nan 8.240 nan 0.000 0.448 41 K N 1.923 122.300 120.400 -0.038 0.000 2.261 41 K HA -0.315 4.005 4.320 0.000 0.000 0.198 41 K C 2.105 178.639 176.600 -0.110 0.000 0.749 41 K CA 2.224 58.484 56.287 -0.046 0.000 1.080 41 K CB -0.784 31.689 32.500 -0.045 0.000 1.044 41 K HN 0.596 nan 8.250 nan 0.000 0.617 42 K N 0.491 120.781 120.400 -0.184 0.000 1.988 42 K HA -0.217 4.103 4.320 0.000 0.000 0.231 42 K C 1.717 177.986 176.600 -0.552 0.000 1.044 42 K CA 2.340 58.388 56.287 -0.398 0.000 1.013 42 K CB -1.028 31.269 32.500 -0.337 0.000 0.736 42 K HN 0.444 nan 8.250 nan 0.000 0.446 43 N N 0.842 119.342 118.700 -0.334 0.000 2.137 43 N HA -0.184 4.556 4.740 0.000 0.000 0.190 43 N C 2.161 177.684 175.510 0.021 0.000 1.017 43 N CA 1.452 54.398 53.050 -0.173 0.000 0.859 43 N CB -0.407 38.041 38.487 -0.066 0.000 1.002 43 N HN 0.286 nan 8.380 nan 0.000 0.428 44 I N 2.060 122.655 120.570 0.042 0.000 2.032 44 I HA -0.261 3.909 4.170 0.000 0.000 0.231 44 I C 2.357 178.693 176.117 0.365 0.000 1.035 44 I CA 1.288 62.723 61.300 0.225 0.000 1.312 44 I CB -0.463 37.623 38.000 0.143 0.000 1.041 44 I HN -0.003 nan 8.210 nan 0.000 0.390 45 E N 0.706 121.016 120.200 0.183 0.000 2.169 45 E HA -0.255 4.095 4.350 0.000 0.000 0.202 45 E C 2.077 178.806 176.600 0.214 0.000 1.016 45 E CA 1.642 58.128 56.400 0.145 0.000 0.817 45 E CB -0.484 29.299 29.700 0.138 0.000 0.736 45 E HN 0.415 nan 8.360 nan 0.000 0.462 46 F N 0.444 120.403 119.950 0.015 0.000 2.333 46 F HA -0.136 4.391 4.527 0.000 0.000 0.300 46 F C 2.159 177.951 175.800 -0.013 0.000 1.083 46 F CA 0.573 58.571 58.000 -0.003 0.000 1.395 46 F CB -0.971 38.049 39.000 0.033 0.000 1.056 46 F HN 0.094 nan 8.300 nan 0.000 0.529 47 F N 0.102 120.163 119.950 0.186 0.000 2.335 47 F HA 0.049 4.576 4.527 0.000 0.000 0.296 47 F C 2.046 177.885 175.800 0.065 0.000 1.091 47 F CA 0.899 58.958 58.000 0.098 0.000 1.399 47 F CB -1.029 38.010 39.000 0.066 0.000 1.067 47 F HN -0.053 nan 8.300 nan 0.000 0.520 48 E N 1.051 120.348 120.200 -1.505 0.000 2.097 48 E HA -0.253 4.097 4.350 0.000 0.000 0.196 48 E C 2.413 178.719 176.600 -0.491 0.000 1.000 48 E CA 1.320 56.994 56.400 -1.209 0.000 0.804 48 E CB -0.377 28.915 29.700 -0.679 0.000 0.740 48 E HN 0.552 nan 8.360 nan 0.000 0.454 49 A N 1.210 123.852 122.820 -0.296 0.000 1.978 49 A HA -0.215 4.105 4.320 0.000 0.000 0.220 49 A C 2.088 179.597 177.584 -0.126 0.000 1.170 49 A CA 1.540 53.474 52.037 -0.172 0.000 0.636 49 A CB -0.512 18.398 19.000 -0.151 0.000 0.810 49 A HN 0.134 nan 8.150 nan 0.000 0.448 50 R N -1.280 119.158 120.500 -0.104 0.000 2.280 50 R HA 0.023 4.363 4.340 0.000 0.000 0.207 50 R C 1.964 178.265 176.300 0.001 0.000 1.043 50 R CA 1.071 57.160 56.100 -0.018 0.000 1.006 50 R CB -0.045 30.293 30.300 0.063 0.000 0.885 50 R HN 0.530 nan 8.270 nan 0.000 0.467 51 R N -1.698 118.773 120.500 -0.049 0.000 2.302 51 R HA 0.244 4.585 4.340 0.000 0.000 0.187 51 R C 1.977 178.257 176.300 -0.033 0.000 0.904 51 R CA 0.634 56.736 56.100 0.005 0.000 1.105 51 R CB 0.093 30.460 30.300 0.111 0.000 1.239 51 R HN 0.092 nan 8.270 nan 0.000 0.620 52 A N 1.293 124.056 122.820 -0.095 0.000 2.076 52 A HA -0.169 4.151 4.320 0.000 0.000 0.220 52 A C 1.570 179.122 177.584 -0.053 0.000 1.160 52 A CA 1.377 53.370 52.037 -0.073 0.000 0.653 52 A CB -0.286 18.651 19.000 -0.105 0.000 0.801 52 A HN 0.299 nan 8.150 nan 0.000 0.455 53 E N -0.796 119.371 120.200 -0.055 0.000 2.482 53 E HA 0.031 4.381 4.350 0.000 0.000 0.196 53 E C 1.122 177.706 176.600 -0.026 0.000 1.047 53 E CA -0.063 56.312 56.400 -0.042 0.000 0.869 53 E CB 0.073 29.746 29.700 -0.046 0.000 0.836 53 E HN 0.431 nan 8.360 nan 0.000 0.520 54 L N 0.543 121.755 121.223 -0.019 0.000 2.408 54 L HA -0.009 4.331 4.340 0.000 0.000 0.215 54 L C 2.238 179.102 176.870 -0.010 0.000 1.081 54 L CA 0.902 55.737 54.840 -0.008 0.000 0.840 54 L CB -0.284 41.777 42.059 0.004 0.000 1.002 54 L HN 0.193 nan 8.230 nan 0.000 0.468 55 E N 1.010 121.203 120.200 -0.011 0.000 2.318 55 E HA -0.049 4.301 4.350 0.000 0.000 0.193 55 E C 1.753 178.344 176.600 -0.015 0.000 0.998 55 E CA 0.856 57.249 56.400 -0.011 0.000 0.859 55 E CB 0.352 30.048 29.700 -0.007 0.000 0.812 55 E HN 0.225 nan 8.360 nan 0.000 0.492 56 A N 1.337 124.146 122.820 -0.018 0.000 2.186 56 A HA -0.165 4.155 4.320 0.000 0.000 0.219 56 A C 1.907 179.481 177.584 -0.016 0.000 1.159 56 A CA 1.378 53.404 52.037 -0.018 0.000 0.680 56 A CB -0.323 18.664 19.000 -0.021 0.000 0.787 56 A HN 0.068 nan 8.150 nan 0.000 0.467 57 K N -0.616 119.774 120.400 -0.017 0.000 2.026 57 K HA -0.038 4.282 4.320 0.000 0.000 0.208 57 K C 1.661 178.247 176.600 -0.023 0.000 1.048 57 K CA 1.047 57.323 56.287 -0.019 0.000 0.929 57 K CB -0.705 31.782 32.500 -0.022 0.000 0.713 57 K HN 0.373 nan 8.250 nan 0.000 0.439 58 L N 0.151 121.358 121.223 -0.026 0.000 2.187 58 L HA -0.150 4.190 4.340 0.000 0.000 0.213 58 L C 1.800 178.658 176.870 -0.019 0.000 1.100 58 L CA 1.755 56.579 54.840 -0.028 0.000 0.765 58 L CB -0.532 41.512 42.059 -0.024 0.000 0.904 58 L HN 0.217 nan 8.230 nan 0.000 0.437 59 A N -1.549 121.262 122.820 -0.015 0.000 1.881 59 A HA -0.036 4.284 4.320 0.000 0.000 0.210 59 A C 2.258 179.837 177.584 -0.008 0.000 1.239 59 A CA 0.875 52.906 52.037 -0.010 0.000 0.629 59 A CB -0.467 18.528 19.000 -0.009 0.000 0.906 59 A HN 0.402 nan 8.150 nan 0.000 0.460 60 E N 0.213 120.408 120.200 -0.009 0.000 2.045 60 E HA -0.052 4.298 4.350 0.000 0.000 0.190 60 E C 2.083 178.681 176.600 -0.003 0.000 0.968 60 E CA 1.420 57.817 56.400 -0.006 0.000 0.813 60 E CB -0.413 29.283 29.700 -0.007 0.000 0.780 60 E HN 0.151 nan 8.360 nan 0.000 0.455 61 V N 2.350 122.261 119.914 -0.005 0.000 2.282 61 V HA -0.269 3.851 4.120 0.000 0.000 0.249 61 V C 2.851 178.946 176.094 0.002 0.000 1.057 61 V CA 1.836 64.137 62.300 0.001 0.000 1.032 61 V CB -0.627 31.194 31.823 -0.003 0.000 0.645 61 V HN 0.323 nan 8.190 nan 0.000 0.447 62 L N -0.278 120.938 121.223 -0.013 0.000 2.043 62 L HA -0.262 4.078 4.340 0.000 0.000 0.212 62 L C 2.519 179.389 176.870 -0.000 0.000 1.075 62 L CA 1.962 56.791 54.840 -0.018 0.000 0.752 62 L CB -0.480 41.561 42.059 -0.030 0.000 0.891 62 L HN 0.401 nan 8.230 nan 0.000 0.432 63 A N -0.575 122.246 122.820 0.002 0.000 1.930 63 A HA -0.091 4.229 4.320 0.000 0.000 0.217 63 A C 2.152 179.744 177.584 0.013 0.000 1.175 63 A CA 1.357 53.398 52.037 0.007 0.000 0.627 63 A CB -0.693 18.310 19.000 0.005 0.000 0.815 63 A HN 0.490 nan 8.150 nan 0.000 0.443 64 A N -1.529 121.300 122.820 0.014 0.000 2.261 64 A HA 0.511 4.831 4.320 0.000 0.000 0.208 64 A C 1.337 178.937 177.584 0.027 0.000 1.223 64 A CA 1.196 53.243 52.037 0.018 0.000 0.833 64 A CB -0.605 18.404 19.000 0.014 0.000 0.830 64 A HN 1.265 nan 8.150 nan 0.000 0.483 65 A N -1.042 121.798 122.820 0.034 0.000 2.736 65 A HA 0.196 4.516 4.320 0.000 0.000 0.222 65 A C 1.172 178.781 177.584 0.043 0.000 1.267 65 A CA 0.532 52.598 52.037 0.048 0.000 1.026 65 A CB -0.258 18.797 19.000 0.091 0.000 1.281 65 A HN 0.454 nan 8.150 nan 0.000 0.577 66 N N 0.850 119.568 118.700 0.029 0.000 2.409 66 N HA 0.115 4.855 4.740 0.000 0.000 0.174 66 N C 1.503 177.035 175.510 0.038 0.000 1.037 66 N CA 1.387 54.451 53.050 0.024 0.000 0.898 66 N CB -0.113 38.382 38.487 0.013 0.000 1.010 66 N HN 0.267 nan 8.380 nan 0.000 0.445 67 A N 0.742 123.583 122.820 0.036 0.000 2.272 67 A HA -0.069 4.251 4.320 0.000 0.000 0.213 67 A C 2.033 179.647 177.584 0.050 0.000 1.183 67 A CA 0.406 52.465 52.037 0.037 0.000 0.719 67 A CB -0.577 18.440 19.000 0.028 0.000 0.771 67 A HN 0.169 nan 8.150 nan 0.000 0.484 68 R N -0.038 120.504 120.500 0.070 0.000 2.132 68 R HA -0.210 4.130 4.340 0.000 0.000 0.233 68 R C 2.389 178.752 176.300 0.105 0.000 1.125 68 R CA 1.865 58.031 56.100 0.110 0.000 0.914 68 R CB -1.238 29.157 30.300 0.159 0.000 0.845 68 R HN 0.522 nan 8.270 nan 0.000 0.431 69 A N 1.475 124.364 122.820 0.114 0.000 2.131 69 A HA -0.147 4.173 4.320 0.000 0.000 0.220 69 A C 1.768 179.389 177.584 0.062 0.000 1.158 69 A CA 1.554 53.654 52.037 0.105 0.000 0.665 69 A CB -0.177 18.899 19.000 0.127 0.000 0.795 69 A HN 0.380 nan 8.150 nan 0.000 0.460 70 E N 0.079 120.309 120.200 0.050 0.000 2.166 70 E HA -0.024 4.326 4.350 0.000 0.000 0.192 70 E C 1.583 178.193 176.600 0.017 0.000 0.967 70 E CA 0.754 57.173 56.400 0.031 0.000 0.840 70 E CB -0.369 29.349 29.700 0.031 0.000 0.795 70 E HN 0.641 nan 8.360 nan 0.000 0.470 71 K N 0.660 121.070 120.400 0.017 0.000 2.217 71 K HA 0.105 4.425 4.320 0.000 0.000 0.202 71 K C 1.063 177.650 176.600 -0.021 0.000 1.051 71 K CA 0.507 56.795 56.287 0.002 0.000 0.952 71 K CB 0.503 33.008 32.500 0.008 0.000 0.736 71 K HN 0.046 nan 8.250 nan 0.000 0.453 72 I N 1.128 121.680 120.570 -0.030 0.000 2.563 72 I HA 0.081 4.251 4.170 0.000 0.000 0.276 72 I C -0.543 175.540 176.117 -0.057 0.000 1.074 72 I CA -0.197 61.058 61.300 -0.075 0.000 1.124 72 I CB 0.364 38.264 38.000 -0.167 0.000 1.225 72 I HN 0.221 nan 8.210 nan 0.000 0.482 73 N N 4.050 122.728 118.700 -0.037 0.000 2.340 73 N HA 0.150 4.890 4.740 0.000 0.000 0.287 73 N C 1.290 176.789 175.510 -0.019 0.000 0.834 73 N CA 0.225 53.264 53.050 -0.019 0.000 0.906 73 N CB 0.022 38.511 38.487 0.004 0.000 1.857 73 N HN 0.286 nan 8.380 nan 0.000 1.030 74 A N 1.216 124.027 122.820 -0.016 0.000 2.248 74 A HA 0.191 4.511 4.320 0.000 0.000 0.210 74 A C 0.900 178.471 177.584 -0.022 0.000 1.174 74 A CA -0.050 51.979 52.037 -0.014 0.000 0.750 74 A CB -0.766 18.228 19.000 -0.010 0.000 0.780 74 A HN 0.415 nan 8.150 nan 0.000 0.478 75 L N 1.003 122.205 121.223 -0.034 0.000 2.685 75 L HA -0.129 4.211 4.340 0.000 0.000 0.305 75 L C 0.240 177.090 176.870 -0.033 0.000 1.258 75 L CA 0.082 54.896 54.840 -0.043 0.000 0.876 75 L CB 0.280 42.299 42.059 -0.066 0.000 1.124 75 L HN 0.519 nan 8.230 nan 0.000 0.507 76 E N 1.996 122.177 120.200 -0.032 0.000 2.398 76 E HA 0.071 4.421 4.350 0.000 0.000 0.263 76 E C -0.092 176.492 176.600 -0.027 0.000 1.046 76 E CA -0.322 56.063 56.400 -0.025 0.000 0.908 76 E CB 0.232 29.919 29.700 -0.023 0.000 0.963 76 E HN 0.521 nan 8.360 nan 0.000 0.431 77 T N 0.870 115.413 114.554 -0.019 0.000 2.891 77 T HA -0.015 4.335 4.350 0.000 0.000 0.296 77 T C 0.269 174.955 174.700 -0.024 0.000 1.025 77 T CA -0.438 61.651 62.100 -0.018 0.000 1.149 77 T CB 0.117 68.979 68.868 -0.009 0.000 1.007 77 T HN 0.168 nan 8.240 nan 0.000 0.528 78 V N 4.878 124.774 119.914 -0.030 0.000 2.403 78 V HA 0.087 4.207 4.120 0.000 0.000 0.265 78 V C 0.986 177.064 176.094 -0.027 0.000 1.034 78 V CA 0.150 62.427 62.300 -0.039 0.000 1.036 78 V CB 0.147 31.935 31.823 -0.060 0.000 1.032 78 V HN 1.043 nan 8.190 nan 0.000 0.478 79 T N 7.161 121.701 114.554 -0.023 0.000 3.465 79 T HA 0.453 4.803 4.350 0.000 0.000 0.323 79 T C 0.176 174.867 174.700 -0.015 0.000 1.774 79 T CA 0.052 62.143 62.100 -0.015 0.000 1.348 79 T CB -0.502 68.358 68.868 -0.012 0.000 1.147 79 T HN 0.419 nan 8.240 nan 0.000 0.778 80 I N 2.473 123.033 120.570 -0.017 0.000 2.442 80 I HA 0.390 4.560 4.170 0.000 0.000 0.279 80 I C 0.790 176.906 176.117 -0.001 0.000 1.081 80 I CA -0.937 60.355 61.300 -0.014 0.000 1.197 80 I CB 0.578 38.563 38.000 -0.025 0.000 1.394 80 I HN 0.402 nan 8.210 nan 0.000 0.488 81 A N 3.458 126.280 122.820 0.004 0.000 2.546 81 A HA 0.074 4.394 4.320 0.000 0.000 0.243 81 A C 0.866 178.465 177.584 0.024 0.000 1.063 81 A CA 0.247 52.293 52.037 0.015 0.000 0.757 81 A CB 0.337 19.341 19.000 0.006 0.000 0.991 81 A HN 0.624 nan 8.150 nan 0.000 0.503 82 S N 2.242 117.969 115.700 0.045 0.000 2.577 82 S HA 0.211 4.681 4.470 0.000 0.000 0.239 82 S C 0.146 174.801 174.600 0.092 0.000 1.236 82 S CA -0.418 57.820 58.200 0.063 0.000 1.233 82 S CB -0.942 62.304 63.200 0.076 0.000 0.908 82 S HN 0.642 nan 8.310 nan 0.000 0.493 83 K N 0.824 121.262 120.400 0.064 0.000 3.419 83 K HA -0.178 4.142 4.320 0.000 0.000 0.272 83 K C 0.102 176.801 176.600 0.165 0.000 0.973 83 K CA 0.769 57.092 56.287 0.059 0.000 0.749 83 K CB -2.143 30.412 32.500 0.091 0.000 1.403 83 K HN 0.684 nan 8.250 nan 0.000 0.456 84 A N 0.473 123.361 122.820 0.113 0.000 2.522 84 A HA 0.490 4.810 4.320 0.000 0.000 0.256 84 A C 1.100 178.792 177.584 0.181 0.000 1.086 84 A CA 1.057 53.181 52.037 0.144 0.000 0.763 84 A CB 0.467 19.516 19.000 0.082 0.000 1.024 84 A HN 0.739 nan 8.150 nan 0.000 0.502 85 G N 0.606 109.600 108.800 0.324 0.000 2.619 85 G HA2 0.443 4.403 3.960 0.000 0.000 0.146 85 G HA3 0.443 4.403 3.960 0.000 0.000 0.146 85 G C -0.839 174.272 174.900 0.352 0.000 1.192 85 G CA 0.207 45.552 45.100 0.409 0.000 1.063 85 G HN 0.637 nan 8.290 nan 0.000 0.538 86 D N 0.584 121.247 120.400 0.438 0.000 2.735 86 D HA -0.157 4.483 4.640 0.000 0.000 0.235 86 D C 0.812 177.147 176.300 0.058 0.000 1.175 86 D CA 1.674 55.725 54.000 0.084 0.000 0.683 86 D CB -0.697 39.984 40.800 -0.198 0.000 1.008 86 D HN 0.880 nan 8.370 nan 0.000 0.416 87 E N -1.407 118.844 120.200 0.085 0.000 2.971 87 E HA -0.325 4.025 4.350 0.000 0.000 0.271 87 E C 0.936 177.560 176.600 0.039 0.000 1.053 87 E CA 1.504 57.934 56.400 0.051 0.000 0.817 87 E CB -0.993 28.725 29.700 0.029 0.000 1.410 87 E HN 0.886 nan 8.360 nan 0.000 0.445 88 G N -1.409 107.422 108.800 0.051 0.000 2.321 88 G HA2 -0.138 3.822 3.960 0.000 0.000 0.174 88 G HA3 -0.138 3.822 3.960 0.000 0.000 0.174 88 G C 0.185 175.105 174.900 0.034 0.000 1.008 88 G CA 0.131 45.254 45.100 0.039 0.000 0.739 88 G HN 0.133 nan 8.290 nan 0.000 0.502 89 K N -0.981 119.440 120.400 0.036 0.000 2.066 89 K HA 0.933 5.253 4.320 0.000 0.000 0.261 89 K C -0.480 176.159 176.600 0.064 0.000 0.992 89 K CA -0.406 55.890 56.287 0.014 0.000 1.309 89 K CB 0.713 33.185 32.500 -0.047 0.000 2.459 89 K HN 0.100 nan 8.250 nan 0.000 0.942 90 L N -1.176 120.067 121.223 0.034 0.000 2.503 90 L HA 0.323 4.663 4.340 0.000 0.000 0.248 90 L C -0.081 176.845 176.870 0.094 0.000 1.126 90 L CA -0.251 54.685 54.840 0.159 0.000 0.929 90 L CB 1.189 43.319 42.059 0.118 0.000 1.544 90 L HN 0.522 nan 8.230 nan 0.000 0.404 91 F N -0.956 119.001 119.950 0.012 0.000 2.577 91 F HA 0.395 4.922 4.527 0.000 0.000 0.282 91 F C 1.334 177.142 175.800 0.013 0.000 0.957 91 F CA -0.138 57.868 58.000 0.011 0.000 1.168 91 F CB -0.398 38.607 39.000 0.009 0.000 0.958 91 F HN 0.426 nan 8.300 nan 0.000 0.702 92 G N 0.766 109.701 108.800 0.225 0.000 2.484 92 G HA2 0.267 4.227 3.960 0.000 0.000 0.235 92 G HA3 0.267 4.227 3.960 0.000 0.000 0.235 92 G C -0.188 174.766 174.900 0.090 0.000 1.282 92 G CA -0.126 45.049 45.100 0.126 0.000 0.857 92 G HN 0.096 nan 8.290 nan 0.000 0.571 93 S N 1.130 116.871 115.700 0.069 0.000 2.430 93 S HA 0.321 4.791 4.470 0.000 0.000 0.289 93 S C 0.115 174.751 174.600 0.059 0.000 1.143 93 S CA -0.460 57.773 58.200 0.055 0.000 1.067 93 S CB 0.670 63.896 63.200 0.044 0.000 0.964 93 S HN 0.347 nan 8.310 nan 0.000 0.485 94 I N 3.986 124.598 120.570 0.070 0.000 2.307 94 I HA 0.429 4.599 4.170 0.000 0.000 0.289 94 I C 0.979 177.155 176.117 0.097 0.000 1.021 94 I CA 0.147 61.505 61.300 0.097 0.000 1.224 94 I CB 0.413 38.501 38.000 0.147 0.000 1.376 94 I HN 0.828 nan 8.210 nan 0.000 0.470 95 G N 4.427 113.278 108.800 0.086 0.000 2.736 95 G HA2 0.080 4.040 3.960 0.000 0.000 0.152 95 G HA3 0.080 4.040 3.960 0.000 0.000 0.152 95 G C 0.763 175.709 174.900 0.077 0.000 1.537 95 G CA 0.747 45.893 45.100 0.078 0.000 0.861 95 G HN 0.404 nan 8.290 nan 0.000 0.736 96 T N -1.027 113.559 114.554 0.053 0.000 3.085 96 T HA 0.166 4.516 4.350 0.000 0.000 0.241 96 T C 2.111 176.835 174.700 0.039 0.000 0.988 96 T CA 0.959 63.088 62.100 0.048 0.000 1.117 96 T CB 0.265 69.154 68.868 0.035 0.000 0.978 96 T HN 0.275 nan 8.240 nan 0.000 0.454 97 R N 2.136 122.654 120.500 0.030 0.000 2.096 97 R HA -0.148 4.192 4.340 0.000 0.000 0.229 97 R C 1.915 178.222 176.300 0.012 0.000 1.134 97 R CA 2.495 58.608 56.100 0.023 0.000 0.917 97 R CB -0.750 29.561 30.300 0.019 0.000 0.832 97 R HN 0.382 nan 8.270 nan 0.000 0.430 98 D N 0.778 121.179 120.400 0.002 0.000 2.228 98 D HA -0.185 4.455 4.640 0.000 0.000 0.203 98 D C 1.962 178.226 176.300 -0.059 0.000 0.988 98 D CA 1.132 55.118 54.000 -0.024 0.000 0.864 98 D CB -0.132 40.655 40.800 -0.022 0.000 0.928 98 D HN 0.312 nan 8.370 nan 0.000 0.469 99 I N 1.740 122.277 120.570 -0.054 0.000 2.113 99 I HA -0.199 3.971 4.170 0.000 0.000 0.238 99 I C 2.724 178.837 176.117 -0.008 0.000 1.070 99 I CA 0.999 62.253 61.300 -0.077 0.000 1.332 99 I CB -1.528 36.471 38.000 -0.001 0.000 1.044 99 I HN -0.053 nan 8.210 nan 0.000 0.402 100 A N 0.502 123.358 122.820 0.059 0.000 1.874 100 A HA -0.198 4.122 4.320 0.000 0.000 0.214 100 A C 2.008 179.613 177.584 0.034 0.000 1.189 100 A CA 1.506 53.609 52.037 0.110 0.000 0.615 100 A CB -0.883 18.217 19.000 0.166 0.000 0.830 100 A HN 0.423 nan 8.150 nan 0.000 0.443 101 D N 0.228 120.640 120.400 0.019 0.000 2.389 101 D HA 0.031 4.671 4.640 0.000 0.000 0.221 101 D C 1.505 177.793 176.300 -0.020 0.000 0.974 101 D CA 0.929 54.931 54.000 0.002 0.000 0.923 101 D CB -0.131 40.672 40.800 0.004 0.000 0.892 101 D HN 0.337 nan 8.370 nan 0.000 0.518 102 A N -0.317 122.480 122.820 -0.039 0.000 2.239 102 A HA 0.062 4.382 4.320 0.000 0.000 0.209 102 A C 2.112 179.656 177.584 -0.067 0.000 1.171 102 A CA 1.093 53.096 52.037 -0.057 0.000 0.768 102 A CB -0.468 18.483 19.000 -0.081 0.000 0.790 102 A HN 0.308 nan 8.150 nan 0.000 0.478 103 V N -4.419 115.454 119.914 -0.067 0.000 2.949 103 V HA 0.076 4.196 4.120 0.000 0.000 0.245 103 V C 1.715 177.780 176.094 -0.048 0.000 1.086 103 V CA 1.785 64.039 62.300 -0.077 0.000 1.097 103 V CB -0.844 30.918 31.823 -0.101 0.000 0.762 103 V HN 0.318 nan 8.190 nan 0.000 0.470 104 T N 0.958 115.493 114.554 -0.031 0.000 3.393 104 T HA 0.469 4.819 4.350 0.000 0.000 0.248 104 T C 1.268 175.955 174.700 -0.020 0.000 0.992 104 T CA 0.624 62.711 62.100 -0.021 0.000 0.929 104 T CB -0.589 68.273 68.868 -0.011 0.000 1.065 104 T HN 0.701 nan 8.240 nan 0.000 0.597 105 A N -0.326 122.478 122.820 -0.026 0.000 2.238 105 A HA 0.663 4.983 4.320 0.000 0.000 0.208 105 A C 1.966 179.537 177.584 -0.021 0.000 1.177 105 A CA 0.739 52.763 52.037 -0.023 0.000 0.804 105 A CB -0.207 18.777 19.000 -0.027 0.000 0.823 105 A HN 0.666 nan 8.150 nan 0.000 0.482 106 A N -3.319 119.488 122.820 -0.021 0.000 1.999 106 A HA 0.548 4.868 4.320 0.000 0.000 0.190 106 A C 1.364 178.939 177.584 -0.016 0.000 1.737 106 A CA 1.257 53.282 52.037 -0.019 0.000 1.257 106 A CB 0.037 19.024 19.000 -0.022 0.000 1.401 106 A HN 1.375 nan 8.150 nan 0.000 0.430 107 G N -0.528 108.262 108.800 -0.017 0.000 4.460 107 G HA2 0.286 4.246 3.960 0.000 0.000 0.182 107 G HA3 0.286 4.246 3.960 0.000 0.000 0.182 107 G C 0.415 175.308 174.900 -0.013 0.000 1.512 107 G CA 0.620 45.712 45.100 -0.013 0.000 0.856 107 G HN 1.508 nan 8.290 nan 0.000 0.289 108 V N 0.764 120.668 119.914 -0.016 0.000 2.975 108 V HA 0.430 4.550 4.120 0.000 0.000 0.300 108 V C -0.179 175.909 176.094 -0.010 0.000 1.186 108 V CA 0.437 62.728 62.300 -0.014 0.000 1.311 108 V CB 0.694 32.503 31.823 -0.024 0.000 0.917 108 V HN 0.577 nan 8.190 nan 0.000 0.512 109 E N 2.013 122.214 120.200 0.003 0.000 2.336 109 E HA 0.808 5.158 4.350 0.000 0.000 0.267 109 E C -0.383 176.242 176.600 0.042 0.000 0.906 109 E CA -0.567 55.843 56.400 0.015 0.000 0.781 109 E CB 2.397 32.105 29.700 0.014 0.000 1.261 109 E HN 0.970 nan 8.360 nan 0.000 0.436 110 V N -2.266 117.691 119.914 0.071 0.000 3.087 110 V HA 0.972 5.092 4.120 0.000 0.000 0.311 110 V C -1.229 174.923 176.094 0.095 0.000 1.333 110 V CA -1.008 61.375 62.300 0.138 0.000 1.054 110 V CB 1.423 33.438 31.823 0.321 0.000 1.123 110 V HN 0.696 nan 8.190 nan 0.000 0.473 111 A N 0.196 123.070 122.820 0.089 0.000 2.319 111 A HA 0.674 4.994 4.320 0.000 0.000 0.310 111 A C 0.531 178.118 177.584 0.004 0.000 1.152 111 A CA -0.121 51.926 52.037 0.017 0.000 0.783 111 A CB 1.358 20.337 19.000 -0.035 0.000 1.184 111 A HN 1.235 nan 8.150 nan 0.000 0.474 112 K N 1.363 121.773 120.400 0.017 0.000 2.442 112 K HA -0.139 4.181 4.320 0.000 0.000 0.199 112 K C 0.992 177.578 176.600 -0.023 0.000 1.044 112 K CA 2.326 58.623 56.287 0.017 0.000 0.941 112 K CB -0.217 32.295 32.500 0.020 0.000 0.759 112 K HN 0.542 nan 8.250 nan 0.000 0.472 113 S N -0.257 115.410 115.700 -0.055 0.000 2.650 113 S HA 0.071 4.541 4.470 0.000 0.000 0.219 113 S C 0.739 175.263 174.600 -0.127 0.000 0.960 113 S CA 0.028 58.184 58.200 -0.073 0.000 0.925 113 S CB -0.108 63.051 63.200 -0.068 0.000 0.775 113 S HN 0.524 nan 8.310 nan 0.000 0.525 114 E N 1.151 121.230 120.200 -0.202 0.000 2.526 114 E HA 0.145 4.495 4.350 0.000 0.000 0.208 114 E C 0.247 176.666 176.600 -0.302 0.000 0.997 114 E CA -0.202 55.993 56.400 -0.342 0.000 0.961 114 E CB 0.806 30.108 29.700 -0.663 0.000 1.030 114 E HN 0.575 nan 8.360 nan 0.000 0.483 115 V N 0.469 120.301 119.914 -0.136 0.000 2.872 115 V HA 0.135 4.255 4.120 0.000 0.000 0.307 115 V C 0.247 176.348 176.094 0.013 0.000 1.072 115 V CA -0.325 61.968 62.300 -0.012 0.000 1.148 115 V CB 0.783 32.639 31.823 0.054 0.000 0.954 115 V HN 0.138 nan 8.190 nan 0.000 0.490 116 R N 3.669 124.209 120.500 0.067 0.000 2.415 116 R HA 0.681 5.021 4.340 0.000 0.000 0.292 116 R C -2.024 174.323 176.300 0.078 0.000 1.295 116 R CA -0.632 55.511 56.100 0.072 0.000 1.137 116 R CB 0.653 31.012 30.300 0.098 0.000 1.135 116 R HN 0.809 nan 8.270 nan 0.000 0.560 117 L N 5.599 126.859 121.223 0.060 0.000 2.752 117 L HA 0.352 4.692 4.340 0.000 0.000 0.257 117 L C -1.904 174.985 176.870 0.031 0.000 0.968 117 L CA -1.049 53.821 54.840 0.049 0.000 0.953 117 L CB 1.729 43.829 42.059 0.068 0.000 1.286 117 L HN 0.437 nan 8.230 nan 0.000 0.443 118 P HA -0.089 nan 4.420 nan 0.000 0.208 118 P C 0.334 177.640 177.300 0.010 0.000 1.189 118 P CA 0.926 64.035 63.100 0.014 0.000 0.931 118 P CB 0.164 31.869 31.700 0.008 0.000 0.783 119 N N 0.129 118.831 118.700 0.002 0.000 2.441 119 N HA 0.076 4.816 4.740 0.000 0.000 0.251 119 N C 0.403 175.912 175.510 -0.001 0.000 1.242 119 N CA 0.482 53.530 53.050 -0.003 0.000 0.898 119 N CB 0.104 38.583 38.487 -0.013 0.000 1.100 119 N HN 0.022 nan 8.380 nan 0.000 0.443 120 G N 0.507 109.308 108.800 0.001 0.000 2.594 120 G HA2 0.266 4.226 3.960 0.000 0.000 0.243 120 G HA3 0.266 4.226 3.960 0.000 0.000 0.243 120 G C -0.248 174.645 174.900 -0.011 0.000 1.229 120 G CA -0.487 44.618 45.100 0.009 0.000 0.843 120 G HN 0.403 nan 8.290 nan 0.000 0.578 121 V N 2.163 122.072 119.914 -0.009 0.000 2.488 121 V HA 0.085 4.205 4.120 0.000 0.000 0.277 121 V C 0.473 176.540 176.094 -0.045 0.000 1.046 121 V CA -0.728 61.525 62.300 -0.078 0.000 0.986 121 V CB 0.809 32.541 31.823 -0.153 0.000 0.989 121 V HN 0.461 nan 8.190 nan 0.000 0.475 122 L N 6.055 127.241 121.223 -0.061 0.000 2.540 122 L HA 0.099 4.439 4.340 0.000 0.000 0.276 122 L C 1.254 178.114 176.870 -0.016 0.000 1.212 122 L CA 0.706 55.526 54.840 -0.033 0.000 0.893 122 L CB -0.251 41.785 42.059 -0.037 0.000 1.138 122 L HN 0.529 nan 8.230 nan 0.000 0.491 123 R N 2.700 123.202 120.500 0.004 0.000 3.572 123 R HA 0.092 4.432 4.340 0.000 0.000 0.186 123 R C -0.002 176.315 176.300 0.029 0.000 1.727 123 R CA -0.026 56.091 56.100 0.027 0.000 1.267 123 R CB -0.898 29.415 30.300 0.022 0.000 1.318 123 R HN 0.699 nan 8.270 nan 0.000 0.718 124 T N -1.547 113.026 114.554 0.031 0.000 2.849 124 T HA 0.186 4.536 4.350 0.000 0.000 0.272 124 T C 1.112 175.846 174.700 0.056 0.000 1.046 124 T CA -0.487 61.632 62.100 0.032 0.000 0.983 124 T CB 1.356 70.231 68.868 0.011 0.000 1.721 124 T HN 0.299 nan 8.240 nan 0.000 0.594 125 T N -1.311 113.273 114.554 0.050 0.000 3.080 125 T HA 0.342 4.692 4.350 0.000 0.000 0.280 125 T C 0.973 175.706 174.700 0.055 0.000 0.926 125 T CA 0.461 62.596 62.100 0.058 0.000 0.883 125 T CB -0.655 68.241 68.868 0.048 0.000 1.194 125 T HN 0.680 nan 8.240 nan 0.000 0.541 126 G N 0.734 109.561 108.800 0.044 0.000 2.590 126 G HA2 0.178 4.138 3.960 0.000 0.000 0.276 126 G HA3 0.178 4.138 3.960 0.000 0.000 0.276 126 G C -0.177 174.759 174.900 0.059 0.000 1.337 126 G CA -0.528 44.595 45.100 0.039 0.000 1.030 126 G HN 0.520 nan 8.290 nan 0.000 0.534 127 E N 0.328 120.557 120.200 0.048 0.000 1.954 127 E HA -0.089 4.261 4.350 0.000 0.000 0.272 127 E C -0.003 176.657 176.600 0.098 0.000 1.170 127 E CA -0.287 56.151 56.400 0.063 0.000 1.101 127 E CB -0.491 29.233 29.700 0.040 0.000 1.076 127 E HN 0.447 nan 8.360 nan 0.000 0.449 128 H N 3.665 122.743 119.070 0.014 0.000 3.226 128 H HA -0.026 4.530 4.556 0.000 0.000 0.260 128 H C -0.609 174.731 175.328 0.020 0.000 0.967 128 H CA 0.365 56.424 56.048 0.018 0.000 1.435 128 H CB -0.054 29.720 29.762 0.020 0.000 1.533 128 H HN 0.445 nan 8.280 nan 0.000 0.525 129 E N 3.776 124.106 120.200 0.217 0.000 2.338 129 E HA 0.258 4.608 4.350 0.000 0.000 0.272 129 E C -0.438 176.339 176.600 0.295 0.000 1.029 129 E CA -0.470 56.042 56.400 0.186 0.000 0.872 129 E CB 1.386 31.132 29.700 0.076 0.000 1.015 129 E HN 0.255 nan 8.360 nan 0.000 0.417 130 V N 3.004 123.041 119.914 0.206 0.000 2.380 130 V HA 0.068 4.188 4.120 0.000 0.000 0.272 130 V C -0.287 175.916 176.094 0.182 0.000 1.011 130 V CA -0.769 61.652 62.300 0.201 0.000 0.826 130 V CB 1.142 33.039 31.823 0.123 0.000 1.040 130 V HN 0.742 nan 8.190 nan 0.000 0.441 131 S N 4.054 119.860 115.700 0.176 0.000 3.065 131 S HA 0.346 4.816 4.470 0.000 0.000 0.311 131 S C -0.185 174.569 174.600 0.257 0.000 1.204 131 S CA -0.332 57.977 58.200 0.182 0.000 1.040 131 S CB -0.459 62.815 63.200 0.123 0.000 1.436 131 S HN 0.403 nan 8.310 nan 0.000 0.532 132 F N 2.757 122.756 119.950 0.082 0.000 2.580 132 F HA 0.033 4.560 4.527 0.000 0.000 0.398 132 F C 1.050 176.913 175.800 0.106 0.000 1.023 132 F CA 0.297 58.340 58.000 0.072 0.000 1.188 132 F CB 0.331 39.361 39.000 0.050 0.000 1.005 132 F HN 0.684 nan 8.300 nan 0.000 0.546 133 Q N 6.236 125.948 119.800 -0.147 0.000 2.849 133 Q HA 0.249 4.589 4.340 0.000 0.000 0.289 133 Q C 0.519 176.350 176.000 -0.281 0.000 1.012 133 Q CA -0.305 55.449 55.803 -0.083 0.000 0.899 133 Q CB 0.829 29.581 28.738 0.023 0.000 1.235 133 Q HN 0.793 nan 8.270 nan 0.000 0.457 134 V N 2.373 122.090 119.914 -0.328 0.000 2.220 134 V HA -0.106 4.014 4.120 0.000 0.000 0.246 134 V C 0.017 175.961 176.094 -0.251 0.000 1.049 134 V CA 1.855 63.953 62.300 -0.338 0.000 1.003 134 V CB -0.071 31.648 31.823 -0.173 0.000 0.634 134 V HN 0.804 nan 8.190 nan 0.000 0.444 135 H N -2.406 116.531 119.070 -0.222 0.000 2.928 135 H HA 0.381 4.937 4.556 0.000 0.000 0.371 135 H C 1.045 176.168 175.328 -0.343 0.000 1.186 135 H CA -0.250 55.668 56.048 -0.216 0.000 1.134 135 H CB 2.188 31.846 29.762 -0.173 0.000 1.824 135 H HN 0.113 nan 8.280 nan 0.000 0.554 136 S N 0.989 116.628 115.700 -0.101 0.000 2.359 136 S HA -0.212 4.258 4.470 0.000 0.000 0.224 136 S C 1.749 176.050 174.600 -0.498 0.000 1.035 136 S CA 1.728 59.788 58.200 -0.233 0.000 1.018 136 S CB -0.102 63.049 63.200 -0.081 0.000 0.876 136 S HN 0.599 nan 8.310 nan 0.000 0.448 137 E N 0.768 120.756 120.200 -0.352 0.000 2.130 137 E HA -0.107 4.243 4.350 0.000 0.000 0.196 137 E C 0.419 176.771 176.600 -0.413 0.000 0.998 137 E CA 0.945 57.165 56.400 -0.299 0.000 0.806 137 E CB 0.054 29.620 29.700 -0.223 0.000 0.738 137 E HN 0.445 nan 8.360 nan 0.000 0.459 138 V N -1.705 117.901 119.914 -0.513 0.000 2.686 138 V HA 0.573 4.693 4.120 0.000 0.000 0.306 138 V C -0.671 175.108 176.094 -0.524 0.000 1.065 138 V CA -1.077 60.965 62.300 -0.429 0.000 0.894 138 V CB 1.181 32.935 31.823 -0.115 0.000 1.004 138 V HN -0.038 nan 8.190 nan 0.000 0.424 139 F N 2.741 122.728 119.950 0.062 0.000 2.541 139 F HA 1.020 5.547 4.527 0.000 0.000 0.331 139 F C 0.648 176.508 175.800 0.100 0.000 1.057 139 F CA -0.200 57.842 58.000 0.070 0.000 0.975 139 F CB 1.846 40.879 39.000 0.055 0.000 1.246 139 F HN 0.942 nan 8.300 nan 0.000 0.484 140 A N 0.760 123.779 122.820 0.332 0.000 2.507 140 A HA 0.957 5.277 4.320 0.000 0.000 0.284 140 A C -1.531 176.193 177.584 0.234 0.000 1.281 140 A CA -0.945 51.253 52.037 0.267 0.000 0.744 140 A CB 1.663 20.855 19.000 0.320 0.000 1.332 140 A HN 0.641 nan 8.150 nan 0.000 0.454 141 K N -0.705 119.787 120.400 0.154 0.000 2.513 141 K HA 0.675 4.995 4.320 0.000 0.000 0.251 141 K C -1.312 175.312 176.600 0.040 0.000 0.939 141 K CA -0.266 56.086 56.287 0.108 0.000 0.793 141 K CB 2.204 34.748 32.500 0.074 0.000 1.241 141 K HN 0.585 nan 8.250 nan 0.000 0.431 142 V N 2.358 122.296 119.914 0.040 0.000 3.160 142 V HA 0.652 4.772 4.120 0.000 0.000 0.310 142 V C -0.566 175.535 176.094 0.013 0.000 1.181 142 V CA -1.064 61.218 62.300 -0.030 0.000 1.047 142 V CB 1.973 33.733 31.823 -0.106 0.000 1.068 142 V HN 0.816 nan 8.190 nan 0.000 0.441 143 I N -1.165 119.395 120.570 -0.017 0.000 3.174 143 I HA 0.988 5.158 4.170 0.000 0.000 0.313 143 I C -1.432 174.661 176.117 -0.040 0.000 1.155 143 I CA -1.074 60.234 61.300 0.013 0.000 0.977 143 I CB 2.487 40.498 38.000 0.020 0.000 1.248 143 I HN 0.345 nan 8.210 nan 0.000 0.453 144 V N 1.938 121.841 119.914 -0.018 0.000 3.048 144 V HA 0.576 4.696 4.120 0.000 0.000 0.303 144 V C -1.210 174.903 176.094 0.032 0.000 1.214 144 V CA -0.420 61.832 62.300 -0.080 0.000 0.984 144 V CB 2.209 33.811 31.823 -0.368 0.000 1.054 144 V HN 0.895 nan 8.190 nan 0.000 0.430 145 N N 0.779 119.487 118.700 0.014 0.000 2.331 145 N HA 0.765 5.505 4.740 0.000 0.000 0.280 145 N C -1.446 174.082 175.510 0.032 0.000 1.155 145 N CA -0.302 52.772 53.050 0.040 0.000 0.822 145 N CB 2.413 40.915 38.487 0.026 0.000 1.619 145 N HN 0.417 nan 8.380 nan 0.000 0.476 146 V N 1.497 121.438 119.914 0.044 0.000 2.732 146 V HA 0.697 4.817 4.120 0.000 0.000 0.310 146 V C -0.199 175.913 176.094 0.029 0.000 1.053 146 V CA -0.545 61.779 62.300 0.039 0.000 0.957 146 V CB 1.690 33.547 31.823 0.057 0.000 1.018 146 V HN 0.442 nan 8.190 nan 0.000 0.452 147 V N 1.053 120.980 119.914 0.021 0.000 3.158 147 V HA 0.881 5.001 4.120 0.000 0.000 0.311 147 V C 0.060 176.160 176.094 0.011 0.000 1.181 147 V CA -0.918 61.391 62.300 0.014 0.000 1.054 147 V CB 1.988 33.814 31.823 0.005 0.000 1.085 147 V HN 1.009 nan 8.190 nan 0.000 0.446 148 A N 1.120 123.943 122.820 0.005 0.000 2.303 148 A HA 0.878 5.198 4.320 0.000 0.000 0.317 148 A C -0.245 177.329 177.584 -0.016 0.000 1.149 148 A CA -0.328 51.708 52.037 -0.002 0.000 0.822 148 A CB 0.665 19.667 19.000 0.002 0.000 1.131 148 A HN 1.004 nan 8.150 nan 0.000 0.493 149 E N 0.000 120.180 120.200 -0.034 0.000 2.725 149 E HA 0.000 4.350 4.350 0.000 0.000 0.291 149 E CA 0.000 56.374 56.400 -0.043 0.000 0.976 149 E CB 0.000 29.673 29.700 -0.045 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440