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 2i2t_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 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.318 55.300 0.029 0.000 0.988 1 M CB 0.000 32.623 32.600 0.038 0.000 1.302 2 Q N 2.580 122.391 119.800 0.017 0.000 1.838 2 Q HA 0.345 4.685 4.340 0.000 0.000 0.242 2 Q C 0.307 176.302 176.000 -0.007 0.000 0.966 2 Q CA 1.764 57.572 55.803 0.009 0.000 0.870 2 Q CB -0.364 28.380 28.738 0.010 0.000 0.911 2 Q HN 1.707 nan 8.270 nan 0.000 0.434 3 V N -1.211 118.694 119.914 -0.016 0.000 3.627 3 V HA -0.240 3.880 4.120 0.000 0.000 0.518 3 V C -0.840 175.201 176.094 -0.089 0.000 0.682 3 V CA -0.158 62.114 62.300 -0.047 0.000 2.073 3 V CB -0.993 30.801 31.823 -0.050 0.000 2.489 3 V HN 0.268 nan 8.190 nan 0.000 0.513 4 I N 5.625 126.098 120.570 -0.162 0.000 2.353 4 I HA 0.587 4.757 4.170 0.000 0.000 0.293 4 I C 0.745 176.702 176.117 -0.265 0.000 0.992 4 I CA -0.335 60.823 61.300 -0.237 0.000 1.268 4 I CB 1.264 39.023 38.000 -0.402 0.000 1.387 4 I HN 0.784 nan 8.210 nan 0.000 0.478 5 L N 5.788 126.893 121.223 -0.196 0.000 2.492 5 L HA -0.011 4.329 4.340 0.000 0.000 0.280 5 L C 0.543 177.285 176.870 -0.214 0.000 1.240 5 L CA 0.256 54.992 54.840 -0.173 0.000 0.831 5 L CB 0.296 42.288 42.059 -0.112 0.000 1.100 5 L HN 0.540 nan 8.230 nan 0.000 0.505 6 L N 1.105 122.224 121.223 -0.175 0.000 3.333 6 L HA 0.297 4.637 4.340 0.000 0.000 0.299 6 L C -0.368 176.437 176.870 -0.108 0.000 1.256 6 L CA 0.551 55.296 54.840 -0.157 0.000 1.037 6 L CB 0.262 42.227 42.059 -0.157 0.000 1.423 6 L HN 0.752 nan 8.230 nan 0.000 0.605 7 D N -2.214 118.131 120.400 -0.093 0.000 5.222 7 D HA 0.060 4.700 4.640 0.000 0.000 0.332 7 D C 0.748 177.022 176.300 -0.044 0.000 1.883 7 D CA 0.083 54.044 54.000 -0.065 0.000 0.996 7 D CB 0.291 41.048 40.800 -0.071 0.000 1.711 7 D HN -0.174 nan 8.370 nan 0.000 0.693 8 K N -0.081 120.300 120.400 -0.030 0.000 2.167 8 K HA 0.378 4.698 4.320 0.000 0.000 0.214 8 K C 0.111 176.723 176.600 0.019 0.000 1.024 8 K CA 0.737 57.023 56.287 -0.003 0.000 0.951 8 K CB 0.167 32.673 32.500 0.009 0.000 0.907 8 K HN 0.175 nan 8.250 nan 0.000 0.459 9 V N 2.242 122.180 119.914 0.041 0.000 5.691 9 V HA -0.320 3.800 4.120 0.000 0.000 0.288 9 V C 1.005 177.175 176.094 0.127 0.000 0.615 9 V CA 0.472 62.838 62.300 0.109 0.000 0.619 9 V CB -2.997 28.862 31.823 0.060 0.000 0.296 9 V HN 0.625 nan 8.190 nan 0.000 0.834 10 A N 1.271 124.152 122.820 0.102 0.000 5.101 10 A HA -0.446 3.874 4.320 0.000 0.000 0.391 10 A C 1.574 179.197 177.584 0.065 0.000 1.488 10 A CA 2.781 54.864 52.037 0.077 0.000 0.878 10 A CB -1.334 17.714 19.000 0.081 0.000 1.518 10 A HN 1.025 nan 8.150 nan 0.000 0.455 11 N N 0.166 118.905 118.700 0.065 0.000 2.573 11 N HA 0.046 4.786 4.740 0.000 0.000 0.196 11 N C 0.407 175.950 175.510 0.054 0.000 1.064 11 N CA 1.699 54.778 53.050 0.048 0.000 0.922 11 N CB -0.619 37.890 38.487 0.036 0.000 0.947 11 N HN 0.985 nan 8.380 nan 0.000 0.450 12 L N -4.904 116.362 121.223 0.072 0.000 2.596 12 L HA 0.811 5.151 4.340 0.000 0.000 0.265 12 L C -0.556 176.336 176.870 0.037 0.000 0.962 12 L CA -0.984 53.890 54.840 0.056 0.000 0.891 12 L CB 1.823 43.930 42.059 0.080 0.000 1.248 12 L HN -0.134 nan 8.230 nan 0.000 0.410 13 G N 0.831 109.638 108.800 0.011 0.000 2.691 13 G HA2 0.546 4.506 3.960 0.000 0.000 0.298 13 G HA3 0.546 4.506 3.960 0.000 0.000 0.298 13 G C -0.601 174.287 174.900 -0.020 0.000 1.471 13 G CA -0.212 44.882 45.100 -0.010 0.000 0.912 13 G HN 0.478 nan 8.290 nan 0.000 0.553 14 S N 1.325 117.003 115.700 -0.038 0.000 2.967 14 S HA 0.149 4.619 4.470 0.000 0.000 0.236 14 S C 0.778 175.348 174.600 -0.049 0.000 0.804 14 S CA -0.395 57.783 58.200 -0.037 0.000 1.223 14 S CB 0.095 63.274 63.200 -0.035 0.000 1.268 14 S HN 1.062 nan 8.310 nan 0.000 0.573 15 L N 0.995 122.183 121.223 -0.059 0.000 3.991 15 L HA -0.226 4.114 4.340 0.000 0.000 0.437 15 L C 0.674 177.494 176.870 -0.084 0.000 1.138 15 L CA 1.636 56.437 54.840 -0.065 0.000 0.964 15 L CB -2.415 39.620 42.059 -0.040 0.000 1.867 15 L HN 0.786 nan 8.230 nan 0.000 1.028 16 G N -0.278 108.454 108.800 -0.114 0.000 2.246 16 G HA2 0.261 4.221 3.960 0.000 0.000 0.196 16 G HA3 0.261 4.221 3.960 0.000 0.000 0.196 16 G C -1.038 173.794 174.900 -0.114 0.000 2.264 16 G CA -0.394 44.617 45.100 -0.149 0.000 1.089 16 G HN 0.118 nan 8.290 nan 0.000 0.599 17 D N 0.236 120.555 120.400 -0.135 0.000 2.977 17 D HA 0.332 4.972 4.640 0.000 0.000 0.220 17 D C -0.594 175.651 176.300 -0.093 0.000 1.267 17 D CA -0.431 53.517 54.000 -0.087 0.000 0.884 17 D CB 2.147 42.913 40.800 -0.057 0.000 1.667 17 D HN 0.205 nan 8.370 nan 0.000 0.536 18 Q N 2.533 122.295 119.800 -0.062 0.000 2.344 18 Q HA 0.420 4.760 4.340 0.000 0.000 0.253 18 Q C -0.839 175.145 176.000 -0.028 0.000 1.050 18 Q CA -0.315 55.459 55.803 -0.048 0.000 0.912 18 Q CB 0.440 29.166 28.738 -0.021 0.000 1.258 18 Q HN 0.425 nan 8.270 nan 0.000 0.443 19 V N 1.247 121.144 119.914 -0.028 0.000 3.130 19 V HA 0.645 4.765 4.120 0.000 0.000 0.310 19 V C -0.591 175.505 176.094 0.003 0.000 1.158 19 V CA -1.253 61.043 62.300 -0.008 0.000 1.029 19 V CB 2.118 33.939 31.823 -0.003 0.000 1.057 19 V HN 0.728 nan 8.190 nan 0.000 0.436 20 N N 0.032 118.742 118.700 0.017 0.000 2.472 20 N HA 0.809 5.549 4.740 0.000 0.000 0.289 20 N C -1.453 174.085 175.510 0.048 0.000 1.156 20 N CA -0.423 52.643 53.050 0.026 0.000 0.940 20 N CB 2.062 40.562 38.487 0.023 0.000 1.200 20 N HN 0.849 nan 8.380 nan 0.000 0.511 21 V N 0.885 120.835 119.914 0.060 0.000 3.265 21 V HA 0.156 4.276 4.120 0.000 0.000 0.275 21 V C -1.506 174.645 176.094 0.094 0.000 1.684 21 V CA -0.947 61.412 62.300 0.098 0.000 1.032 21 V CB 1.803 33.732 31.823 0.177 0.000 1.250 21 V HN 0.701 nan 8.190 nan 0.000 0.468 22 K N 2.589 123.050 120.400 0.103 0.000 2.489 22 K HA 0.337 4.657 4.320 0.000 0.000 0.278 22 K C 0.891 177.554 176.600 0.106 0.000 1.000 22 K CA 0.582 56.920 56.287 0.084 0.000 1.012 22 K CB 0.699 33.236 32.500 0.063 0.000 0.903 22 K HN 0.930 nan 8.250 nan 0.000 0.485 23 A N 3.161 126.024 122.820 0.071 0.000 2.236 23 A HA 0.015 4.335 4.320 0.000 0.000 0.214 23 A C 1.423 179.053 177.584 0.076 0.000 1.287 23 A CA 1.002 53.078 52.037 0.065 0.000 0.909 23 A CB -0.542 18.485 19.000 0.044 0.000 0.839 23 A HN 0.938 nan 8.150 nan 0.000 0.486 24 G N -1.971 106.890 108.800 0.103 0.000 2.798 24 G HA2 0.066 4.026 3.960 0.000 0.000 0.200 24 G HA3 0.066 4.026 3.960 0.000 0.000 0.200 24 G C 1.329 176.342 174.900 0.187 0.000 1.092 24 G CA 0.553 45.717 45.100 0.107 0.000 0.800 24 G HN 0.363 nan 8.290 nan 0.000 0.566 25 Y N 2.303 122.629 120.300 0.044 0.000 2.145 25 Y HA 0.279 4.829 4.550 0.000 0.000 0.286 25 Y C 1.886 177.861 175.900 0.126 0.000 1.145 25 Y CA 0.228 58.376 58.100 0.079 0.000 1.148 25 Y CB -0.753 37.745 38.460 0.064 0.000 0.981 25 Y HN 0.226 nan 8.280 nan 0.000 0.507 26 A N 0.146 123.052 122.820 0.142 0.000 2.287 26 A HA 0.447 4.767 4.320 0.000 0.000 0.273 26 A C 0.527 178.142 177.584 0.052 0.000 1.091 26 A CA -0.217 51.832 52.037 0.021 0.000 0.817 26 A CB 0.240 19.245 19.000 0.009 0.000 1.069 26 A HN 0.378 nan 8.150 nan 0.000 0.492 27 R N 0.082 120.594 120.500 0.021 0.000 3.333 27 R HA -0.182 4.158 4.340 0.000 0.000 0.256 27 R C 0.005 176.340 176.300 0.057 0.000 1.010 27 R CA 1.334 57.452 56.100 0.030 0.000 0.680 27 R CB -2.129 28.190 30.300 0.032 0.000 1.102 27 R HN 1.040 nan 8.270 nan 0.000 0.440 28 N N -3.318 115.428 118.700 0.077 0.000 2.291 28 N HA -0.047 4.693 4.740 0.000 0.000 0.326 28 N C 0.080 175.723 175.510 0.221 0.000 1.121 28 N CA 0.471 53.595 53.050 0.124 0.000 1.320 28 N CB 0.110 38.677 38.487 0.134 0.000 2.071 28 N HN 0.129 nan 8.380 nan 0.000 0.954 29 F N 0.419 120.352 119.950 -0.029 0.000 1.781 29 F HA 0.395 4.922 4.527 0.000 0.000 0.267 29 F C 0.120 175.820 175.800 -0.166 0.000 1.142 29 F CA -0.043 57.918 58.000 -0.065 0.000 1.284 29 F CB 0.008 39.004 39.000 -0.006 0.000 1.728 29 F HN -0.192 nan 8.300 nan 0.000 0.437 30 L N 1.654 122.721 121.223 -0.261 0.000 2.633 30 L HA 0.045 4.385 4.340 0.000 0.000 0.235 30 L C -0.159 176.553 176.870 -0.264 0.000 1.163 30 L CA 0.333 54.941 54.840 -0.386 0.000 0.859 30 L CB -0.942 40.884 42.059 -0.390 0.000 0.973 30 L HN 0.035 nan 8.230 nan 0.000 0.451 31 V N -3.957 115.839 119.914 -0.196 0.000 3.087 31 V HA 0.434 4.554 4.120 0.000 0.000 0.311 31 V C -2.241 173.778 176.094 -0.124 0.000 1.333 31 V CA -1.629 60.593 62.300 -0.129 0.000 1.054 31 V CB 0.644 32.426 31.823 -0.067 0.000 1.123 31 V HN -0.202 nan 8.190 nan 0.000 0.473 32 P HA -0.225 nan 4.420 nan 0.000 0.014 32 P C -0.013 177.226 177.300 -0.101 0.000 0.581 32 P CA 1.911 64.976 63.100 -0.059 0.000 1.034 32 P CB -0.590 31.098 31.700 -0.020 0.000 1.907 33 Q N -2.391 117.314 119.800 -0.159 0.000 1.294 33 Q HA 0.210 4.550 4.340 0.000 0.000 0.127 33 Q C 0.377 176.224 176.000 -0.255 0.000 0.753 33 Q CA 0.567 56.232 55.803 -0.230 0.000 0.608 33 Q CB -0.456 28.041 28.738 -0.402 0.000 1.112 33 Q HN 0.294 nan 8.270 nan 0.000 0.318 34 G N 2.079 110.766 108.800 -0.188 0.000 2.329 34 G HA2 -0.256 3.704 3.960 0.000 0.000 0.204 34 G HA3 -0.256 3.704 3.960 0.000 0.000 0.204 34 G C 0.231 175.005 174.900 -0.211 0.000 0.435 34 G CA 0.808 45.811 45.100 -0.162 0.000 0.977 34 G HN 0.157 nan 8.290 nan 0.000 0.366 35 K N -0.054 120.216 120.400 -0.217 0.000 2.563 35 K HA 0.519 4.839 4.320 0.000 0.000 0.189 35 K C 0.638 177.120 176.600 -0.196 0.000 1.803 35 K CA 0.940 57.090 56.287 -0.229 0.000 1.139 35 K CB 0.867 33.165 32.500 -0.336 0.000 1.648 35 K HN 1.763 nan 8.250 nan 0.000 0.583 36 A N 0.391 123.100 122.820 -0.184 0.000 2.515 36 A HA 0.623 4.943 4.320 0.000 0.000 0.292 36 A C -1.817 175.680 177.584 -0.145 0.000 1.065 36 A CA -0.402 51.528 52.037 -0.180 0.000 0.641 36 A CB 1.523 20.422 19.000 -0.168 0.000 1.306 36 A HN -0.082 nan 8.150 nan 0.000 0.441 37 V N 0.913 120.735 119.914 -0.153 0.000 2.686 37 V HA 0.673 4.793 4.120 0.000 0.000 0.306 37 V C -2.842 173.226 176.094 -0.044 0.000 1.065 37 V CA -2.238 60.019 62.300 -0.073 0.000 0.894 37 V CB 2.182 33.993 31.823 -0.020 0.000 1.004 37 V HN 0.707 nan 8.190 nan 0.000 0.424 38 P HA 0.029 nan 4.420 nan 0.000 0.259 38 P C -0.192 177.133 177.300 0.042 0.000 1.163 38 P CA 0.517 63.627 63.100 0.017 0.000 0.760 38 P CB 0.487 32.205 31.700 0.029 0.000 0.762 39 A N 3.352 126.189 122.820 0.029 0.000 3.029 39 A HA 0.086 4.406 4.320 0.000 0.000 0.251 39 A C 1.434 179.054 177.584 0.060 0.000 1.749 39 A CA 0.149 52.216 52.037 0.050 0.000 1.386 39 A CB -1.288 17.729 19.000 0.028 0.000 1.043 39 A HN 0.578 nan 8.150 nan 0.000 0.638 40 T N -1.401 113.196 114.554 0.072 0.000 3.288 40 T HA -0.108 4.242 4.350 0.000 0.000 0.267 40 T C 0.916 175.651 174.700 0.058 0.000 1.201 40 T CA 0.931 63.067 62.100 0.061 0.000 1.036 40 T CB -0.862 68.044 68.868 0.064 0.000 0.891 40 T HN 0.739 nan 8.240 nan 0.000 0.571 41 K N -0.807 119.632 120.400 0.066 0.000 3.529 41 K HA -0.285 4.035 4.320 0.000 0.000 0.313 41 K C 1.212 177.851 176.600 0.066 0.000 1.316 41 K CA 1.584 57.907 56.287 0.059 0.000 0.988 41 K CB -1.348 31.177 32.500 0.041 0.000 1.252 41 K HN 0.614 nan 8.250 nan 0.000 0.438 42 K N 0.899 121.348 120.400 0.081 0.000 2.190 42 K HA 0.074 4.394 4.320 0.000 0.000 0.202 42 K C 1.254 177.933 176.600 0.131 0.000 1.045 42 K CA 0.674 57.006 56.287 0.075 0.000 0.976 42 K CB 0.201 32.735 32.500 0.058 0.000 0.849 42 K HN 0.101 nan 8.250 nan 0.000 0.468 43 N N 1.687 120.515 118.700 0.213 0.000 2.412 43 N HA -0.024 4.716 4.740 0.000 0.000 0.184 43 N C 1.813 177.516 175.510 0.322 0.000 1.101 43 N CA 0.743 54.015 53.050 0.370 0.000 0.881 43 N CB -0.011 38.796 38.487 0.532 0.000 0.969 43 N HN 0.385 nan 8.380 nan 0.000 0.459 44 I N -0.663 120.029 120.570 0.204 0.000 2.479 44 I HA -0.201 3.969 4.170 0.000 0.000 0.258 44 I C 1.428 177.632 176.117 0.145 0.000 1.165 44 I CA 1.733 63.123 61.300 0.149 0.000 1.422 44 I CB -0.165 37.891 38.000 0.094 0.000 1.087 44 I HN -0.014 nan 8.210 nan 0.000 0.441 45 E N -0.364 119.929 120.200 0.157 0.000 2.434 45 E HA 0.091 4.441 4.350 0.000 0.000 0.207 45 E C 1.762 178.469 176.600 0.178 0.000 0.929 45 E CA 0.159 56.638 56.400 0.132 0.000 1.001 45 E CB -0.049 29.706 29.700 0.092 0.000 1.016 45 E HN 0.610 nan 8.360 nan 0.000 0.502 46 F N 0.487 120.437 119.950 -0.001 0.000 2.102 46 F HA -0.239 4.288 4.527 0.000 0.000 0.298 46 F C 1.641 177.340 175.800 -0.169 0.000 1.105 46 F CA 1.190 59.118 58.000 -0.119 0.000 1.239 46 F CB 0.097 38.977 39.000 -0.201 0.000 0.991 46 F HN -0.072 nan 8.300 nan 0.000 0.474 47 F N 0.675 120.542 119.950 -0.139 0.000 2.335 47 F HA -0.065 4.462 4.527 0.000 0.000 0.296 47 F C 2.507 178.243 175.800 -0.106 0.000 1.091 47 F CA 1.126 58.970 58.000 -0.260 0.000 1.399 47 F CB -0.659 38.209 39.000 -0.220 0.000 1.067 47 F HN 0.034 nan 8.300 nan 0.000 0.520 48 E N 1.123 121.411 120.200 0.146 0.000 2.028 48 E HA -0.178 4.172 4.350 0.000 0.000 0.191 48 E C 2.275 178.911 176.600 0.061 0.000 0.988 48 E CA 1.343 57.797 56.400 0.090 0.000 0.799 48 E CB -0.367 29.383 29.700 0.083 0.000 0.755 48 E HN 0.246 nan 8.360 nan 0.000 0.447 49 A N 1.140 123.999 122.820 0.065 0.000 2.070 49 A HA -0.152 4.168 4.320 0.000 0.000 0.220 49 A C 2.227 179.833 177.584 0.036 0.000 1.159 49 A CA 1.579 53.646 52.037 0.051 0.000 0.656 49 A CB -0.471 18.566 19.000 0.062 0.000 0.800 49 A HN 0.123 nan 8.150 nan 0.000 0.453 50 R N 0.086 120.600 120.500 0.023 0.000 2.062 50 R HA 0.001 4.341 4.340 0.000 0.000 0.229 50 R C 2.275 178.581 176.300 0.010 0.000 1.128 50 R CA 1.632 57.732 56.100 -0.000 0.000 0.960 50 R CB -0.425 29.835 30.300 -0.065 0.000 0.855 50 R HN 0.613 nan 8.270 nan 0.000 0.432 51 R N -0.482 120.031 120.500 0.022 0.000 2.105 51 R HA -0.035 4.305 4.340 0.000 0.000 0.239 51 R C 1.868 178.179 176.300 0.018 0.000 1.135 51 R CA 1.352 57.465 56.100 0.021 0.000 0.967 51 R CB -0.460 29.855 30.300 0.026 0.000 0.861 51 R HN 0.164 nan 8.270 nan 0.000 0.442 52 A N 0.793 123.626 122.820 0.021 0.000 2.264 52 A HA -0.115 4.205 4.320 0.000 0.000 0.207 52 A C 1.752 179.346 177.584 0.016 0.000 1.196 52 A CA 0.925 52.973 52.037 0.019 0.000 0.778 52 A CB -0.115 18.899 19.000 0.023 0.000 0.779 52 A HN 0.238 nan 8.150 nan 0.000 0.483 53 E N -0.665 119.543 120.200 0.014 0.000 2.475 53 E HA 0.097 4.447 4.350 0.000 0.000 0.205 53 E C 1.492 178.098 176.600 0.009 0.000 0.822 53 E CA 0.139 56.546 56.400 0.012 0.000 1.240 53 E CB -0.203 29.504 29.700 0.012 0.000 1.222 53 E HN 0.501 nan 8.360 nan 0.000 0.581 54 L N 1.206 122.434 121.223 0.008 0.000 1.842 54 L HA 0.014 4.354 4.340 0.000 0.000 0.229 54 L C 1.652 178.527 176.870 0.008 0.000 1.096 54 L CA 0.869 55.713 54.840 0.007 0.000 0.859 54 L CB -0.653 41.410 42.059 0.007 0.000 0.897 54 L HN -0.008 nan 8.230 nan 0.000 0.445 55 E N 0.386 120.591 120.200 0.008 0.000 2.773 55 E HA 0.129 4.479 4.350 0.000 0.000 0.302 55 E C 0.160 176.765 176.600 0.009 0.000 1.574 55 E CA 0.365 56.770 56.400 0.008 0.000 1.775 55 E CB 0.134 29.838 29.700 0.007 0.000 1.413 55 E HN 0.491 nan 8.360 nan 0.000 0.471 56 A N 0.849 123.675 122.820 0.010 0.000 1.677 56 A HA -0.001 4.319 4.320 0.000 0.000 0.149 56 A C 1.633 179.223 177.584 0.010 0.000 1.624 56 A CA 0.296 52.340 52.037 0.010 0.000 1.596 56 A CB -0.106 18.901 19.000 0.012 0.000 1.396 56 A HN 0.179 nan 8.150 nan 0.000 1.088 57 K N 1.071 121.476 120.400 0.009 0.000 2.147 57 K HA 0.093 4.413 4.320 0.000 0.000 0.205 57 K C 1.489 178.093 176.600 0.006 0.000 1.049 57 K CA 2.081 58.372 56.287 0.008 0.000 0.936 57 K CB -0.672 31.833 32.500 0.008 0.000 0.722 57 K HN 0.400 nan 8.250 nan 0.000 0.446 58 L N 0.616 121.843 121.223 0.007 0.000 2.131 58 L HA -0.023 4.317 4.340 0.000 0.000 0.210 58 L C 2.282 179.156 176.870 0.007 0.000 1.092 58 L CA 0.960 55.803 54.840 0.006 0.000 0.759 58 L CB -0.553 41.510 42.059 0.006 0.000 0.903 58 L HN 0.425 nan 8.230 nan 0.000 0.435 59 A N -0.868 121.958 122.820 0.009 0.000 2.263 59 A HA -0.146 4.174 4.320 0.000 0.000 0.205 59 A C 1.800 179.390 177.584 0.009 0.000 1.226 59 A CA 1.303 53.346 52.037 0.010 0.000 0.810 59 A CB -0.346 18.661 19.000 0.011 0.000 0.784 59 A HN 0.386 nan 8.150 nan 0.000 0.486 60 E N -2.050 118.154 120.200 0.006 0.000 2.571 60 E HA 0.104 4.454 4.350 0.000 0.000 0.222 60 E C 1.202 177.803 176.600 0.001 0.000 0.904 60 E CA 0.728 57.131 56.400 0.005 0.000 1.157 60 E CB -0.056 29.647 29.700 0.005 0.000 1.158 60 E HN 0.091 nan 8.360 nan 0.000 0.540 61 V N 0.640 120.554 119.914 -0.001 0.000 2.725 61 V HA 0.013 4.133 4.120 0.000 0.000 0.247 61 V C 1.668 177.756 176.094 -0.011 0.000 1.058 61 V CA 1.356 63.652 62.300 -0.006 0.000 1.080 61 V CB -0.096 31.723 31.823 -0.006 0.000 0.713 61 V HN 0.410 nan 8.190 nan 0.000 0.465 62 L N 0.094 121.314 121.223 -0.006 0.000 2.599 62 L HA 0.442 4.782 4.340 0.000 0.000 0.230 62 L C 2.162 179.030 176.870 -0.004 0.000 1.141 62 L CA 1.708 56.544 54.840 -0.007 0.000 0.877 62 L CB -1.433 40.633 42.059 0.011 0.000 1.009 62 L HN 0.112 nan 8.230 nan 0.000 0.447 63 A N 0.569 123.388 122.820 -0.001 0.000 2.168 63 A HA 0.264 4.584 4.320 0.000 0.000 0.215 63 A C 2.460 180.041 177.584 -0.005 0.000 1.152 63 A CA 0.952 52.991 52.037 0.002 0.000 0.716 63 A CB -0.640 18.362 19.000 0.004 0.000 0.794 63 A HN 0.530 nan 8.150 nan 0.000 0.465 64 A N -0.181 122.630 122.820 -0.015 0.000 2.178 64 A HA 0.259 4.579 4.320 0.000 0.000 0.218 64 A C 1.745 179.311 177.584 -0.031 0.000 1.157 64 A CA 1.130 53.153 52.037 -0.023 0.000 0.689 64 A CB -0.668 18.312 19.000 -0.032 0.000 0.787 64 A HN 1.052 nan 8.150 nan 0.000 0.465 65 A N 0.914 123.716 122.820 -0.030 0.000 2.810 65 A HA 0.218 4.538 4.320 0.000 0.000 0.247 65 A C 1.169 178.752 177.584 -0.002 0.000 1.576 65 A CA 0.358 52.377 52.037 -0.031 0.000 1.294 65 A CB -1.205 17.787 19.000 -0.013 0.000 0.976 65 A HN 0.754 nan 8.150 nan 0.000 0.631 66 N N 0.933 119.631 118.700 -0.003 0.000 2.018 66 N HA 0.098 4.838 4.740 0.000 0.000 0.196 66 N C 0.536 176.058 175.510 0.020 0.000 1.043 66 N CA 1.676 54.731 53.050 0.009 0.000 0.856 66 N CB -0.238 38.252 38.487 0.004 0.000 1.042 66 N HN 0.839 nan 8.380 nan 0.000 0.423 67 A N -2.107 120.723 122.820 0.017 0.000 2.581 67 A HA 0.483 4.803 4.320 0.000 0.000 0.294 67 A C -0.276 177.322 177.584 0.024 0.000 1.035 67 A CA -0.618 51.438 52.037 0.032 0.000 0.684 67 A CB 0.446 19.467 19.000 0.036 0.000 1.282 67 A HN 0.191 nan 8.150 nan 0.000 0.417 68 R N 0.817 121.340 120.500 0.040 0.000 2.310 68 R HA 0.246 4.586 4.340 0.000 0.000 0.202 68 R C 1.053 177.367 176.300 0.023 0.000 0.933 68 R CA 0.890 57.009 56.100 0.032 0.000 1.054 68 R CB -0.038 30.297 30.300 0.058 0.000 0.985 68 R HN 0.973 nan 8.270 nan 0.000 0.489 69 A N 1.249 124.085 122.820 0.026 0.000 2.190 69 A HA -0.011 4.309 4.320 0.000 0.000 0.226 69 A C 0.821 178.409 177.584 0.007 0.000 1.402 69 A CA 0.297 52.345 52.037 0.018 0.000 1.288 69 A CB -0.188 18.825 19.000 0.022 0.000 0.833 69 A HN 0.334 nan 8.150 nan 0.000 0.564 70 E N -0.019 120.181 120.200 0.001 0.000 2.152 70 E HA 0.040 4.390 4.350 0.000 0.000 0.195 70 E C 0.031 176.624 176.600 -0.012 0.000 0.934 70 E CA 0.717 57.113 56.400 -0.006 0.000 0.869 70 E CB -0.021 29.673 29.700 -0.009 0.000 0.842 70 E HN 0.410 nan 8.360 nan 0.000 0.472 71 K N 0.191 120.580 120.400 -0.018 0.000 3.237 71 K HA 0.417 4.737 4.320 0.000 0.000 0.197 71 K C 0.222 176.801 176.600 -0.036 0.000 1.133 71 K CA 0.045 56.316 56.287 -0.028 0.000 0.944 71 K CB 1.032 33.511 32.500 -0.035 0.000 0.952 71 K HN 0.023 nan 8.250 nan 0.000 0.515 72 I N -0.755 119.800 120.570 -0.025 0.000 4.592 72 I HA -0.079 4.091 4.170 0.000 0.000 0.404 72 I C 0.673 176.783 176.117 -0.012 0.000 1.013 72 I CA 0.267 61.551 61.300 -0.028 0.000 1.376 72 I CB 0.442 38.423 38.000 -0.032 0.000 2.588 72 I HN 0.286 nan 8.210 nan 0.000 0.794 73 N N 2.614 121.311 118.700 -0.005 0.000 2.272 73 N HA -0.083 4.657 4.740 0.000 0.000 0.185 73 N C 0.838 176.347 175.510 -0.003 0.000 1.014 73 N CA 1.856 54.907 53.050 0.001 0.000 0.870 73 N CB 0.055 38.544 38.487 0.003 0.000 0.975 73 N HN 0.287 nan 8.380 nan 0.000 0.433 74 A N 0.076 122.891 122.820 -0.009 0.000 3.045 74 A HA 0.406 4.726 4.320 0.000 0.000 0.244 74 A C 0.029 177.604 177.584 -0.015 0.000 0.917 74 A CA -0.834 51.197 52.037 -0.010 0.000 1.075 74 A CB -0.718 18.277 19.000 -0.008 0.000 1.202 74 A HN 0.419 nan 8.150 nan 0.000 0.486 75 L N -1.539 119.671 121.223 -0.021 0.000 2.654 75 L HA 0.030 4.370 4.340 0.000 0.000 0.309 75 L C 0.771 177.626 176.870 -0.025 0.000 1.267 75 L CA 0.102 54.923 54.840 -0.030 0.000 0.866 75 L CB 0.168 42.204 42.059 -0.038 0.000 1.108 75 L HN 0.539 nan 8.230 nan 0.000 0.516 76 E N 2.324 122.507 120.200 -0.029 0.000 2.502 76 E HA -0.011 4.339 4.350 0.000 0.000 0.261 76 E C -0.448 176.141 176.600 -0.018 0.000 0.974 76 E CA 0.158 56.545 56.400 -0.022 0.000 0.936 76 E CB 0.563 30.248 29.700 -0.024 0.000 0.926 76 E HN 0.768 nan 8.360 nan 0.000 0.459 77 T N 1.866 116.413 114.554 -0.012 0.000 2.946 77 T HA 0.119 4.469 4.350 0.000 0.000 0.311 77 T C 0.820 175.516 174.700 -0.006 0.000 1.063 77 T CA -0.203 61.892 62.100 -0.008 0.000 1.139 77 T CB 0.443 69.309 68.868 -0.004 0.000 0.994 77 T HN 0.430 nan 8.240 nan 0.000 0.547 78 V N 1.286 121.199 119.914 -0.003 0.000 3.083 78 V HA 0.223 4.343 4.120 0.000 0.000 0.303 78 V C 0.928 177.023 176.094 0.002 0.000 1.151 78 V CA 0.425 62.726 62.300 0.001 0.000 1.275 78 V CB -0.313 31.515 31.823 0.008 0.000 0.950 78 V HN 1.167 nan 8.190 nan 0.000 0.506 79 T N 0.710 115.266 114.554 0.004 0.000 3.328 79 T HA 0.513 4.863 4.350 0.000 0.000 0.305 79 T C -0.079 174.626 174.700 0.008 0.000 0.939 79 T CA -0.009 62.093 62.100 0.005 0.000 0.950 79 T CB -0.430 68.439 68.868 0.001 0.000 1.182 79 T HN 0.573 nan 8.240 nan 0.000 0.545 80 I N 0.702 121.279 120.570 0.012 0.000 2.913 80 I HA 0.701 4.871 4.170 0.000 0.000 0.302 80 I C 0.486 176.616 176.117 0.022 0.000 1.246 80 I CA -1.605 59.705 61.300 0.017 0.000 1.010 80 I CB 1.980 39.990 38.000 0.018 0.000 1.259 80 I HN 0.161 nan 8.210 nan 0.000 0.434 81 A N 2.800 125.635 122.820 0.025 0.000 2.311 81 A HA 0.576 4.896 4.320 0.000 0.000 0.269 81 A C 0.857 178.463 177.584 0.037 0.000 1.514 81 A CA 0.911 52.966 52.037 0.030 0.000 0.827 81 A CB 0.181 19.201 19.000 0.032 0.000 1.358 81 A HN 0.787 nan 8.150 nan 0.000 0.549 82 S N -2.720 113.006 115.700 0.043 0.000 4.738 82 S HA 0.299 4.769 4.470 0.000 0.000 0.176 82 S C -0.283 174.352 174.600 0.059 0.000 1.108 82 S CA 0.633 58.863 58.200 0.050 0.000 1.277 82 S CB 0.138 63.370 63.200 0.053 0.000 1.680 82 S HN 0.855 nan 8.310 nan 0.000 0.502 83 K N 0.008 120.443 120.400 0.058 0.000 2.870 83 K HA 0.696 5.016 4.320 0.000 0.000 0.290 83 K C -2.379 174.250 176.600 0.047 0.000 1.070 83 K CA 0.454 56.786 56.287 0.075 0.000 0.843 83 K CB 1.417 33.967 32.500 0.084 0.000 1.475 83 K HN 0.573 nan 8.250 nan 0.000 0.359 84 A N 1.279 124.123 122.820 0.040 0.000 1.482 84 A HA 0.532 4.852 4.320 0.000 0.000 0.243 84 A C -0.659 176.836 177.584 -0.148 0.000 1.280 84 A CA -0.126 51.888 52.037 -0.038 0.000 1.073 84 A CB -0.412 18.575 19.000 -0.022 0.000 0.937 84 A HN 0.956 nan 8.150 nan 0.000 0.497 85 G N -0.491 108.101 108.800 -0.347 0.000 2.714 85 G HA2 0.661 4.621 3.960 0.000 0.000 0.292 85 G HA3 0.661 4.621 3.960 0.000 0.000 0.292 85 G C 0.043 174.463 174.900 -0.801 0.000 1.308 85 G CA 0.464 44.933 45.100 -1.053 0.000 0.964 85 G HN 0.857 nan 8.290 nan 0.000 0.484 86 D N -0.925 118.931 120.400 -0.907 0.000 2.911 86 D HA -0.169 4.471 4.640 0.000 0.000 0.199 86 D C 0.479 176.640 176.300 -0.232 0.000 1.041 86 D CA 1.689 55.442 54.000 -0.412 0.000 1.013 86 D CB -0.530 40.103 40.800 -0.279 0.000 1.093 86 D HN 0.732 nan 8.370 nan 0.000 0.431 87 E N -1.350 118.716 120.200 -0.224 0.000 2.937 87 E HA -0.137 4.213 4.350 0.000 0.000 0.152 87 E C 0.820 177.358 176.600 -0.103 0.000 1.769 87 E CA 1.922 58.246 56.400 -0.128 0.000 0.688 87 E CB -1.354 28.294 29.700 -0.087 0.000 1.091 87 E HN 0.990 nan 8.360 nan 0.000 0.362 88 G N 2.878 111.618 108.800 -0.099 0.000 3.131 88 G HA2 -0.210 3.750 3.960 0.000 0.000 0.198 88 G HA3 -0.210 3.750 3.960 0.000 0.000 0.198 88 G C 0.375 175.230 174.900 -0.076 0.000 1.435 88 G CA 0.264 45.320 45.100 -0.073 0.000 1.016 88 G HN 0.472 nan 8.290 nan 0.000 0.499 89 K N -0.071 120.271 120.400 -0.098 0.000 2.580 89 K HA 0.872 5.192 4.320 0.000 0.000 0.287 89 K C -0.457 176.078 176.600 -0.109 0.000 1.005 89 K CA -0.511 55.725 56.287 -0.085 0.000 1.200 89 K CB 0.019 32.476 32.500 -0.072 0.000 1.568 89 K HN 0.239 nan 8.250 nan 0.000 0.685 90 L N 0.581 121.757 121.223 -0.078 0.000 2.342 90 L HA 0.344 4.684 4.340 0.000 0.000 0.271 90 L C 0.525 177.392 176.870 -0.006 0.000 1.008 90 L CA -0.440 54.370 54.840 -0.051 0.000 0.818 90 L CB 0.760 42.822 42.059 0.005 0.000 1.296 90 L HN 0.360 nan 8.230 nan 0.000 0.427 91 F N 0.709 120.660 119.950 0.001 0.000 1.952 91 F HA 0.295 4.822 4.527 0.000 0.000 0.223 91 F C 1.653 177.454 175.800 0.001 0.000 0.960 91 F CA 0.586 58.587 58.000 0.001 0.000 1.199 91 F CB -0.389 38.612 39.000 0.003 0.000 1.957 91 F HN 0.538 nan 8.300 nan 0.000 0.534 92 G N -0.009 108.957 108.800 0.277 0.000 2.825 92 G HA2 0.265 4.225 3.960 0.000 0.000 0.241 92 G HA3 0.265 4.225 3.960 0.000 0.000 0.241 92 G C -0.071 174.883 174.900 0.090 0.000 1.239 92 G CA 0.003 45.171 45.100 0.114 0.000 0.859 92 G HN 0.757 nan 8.290 nan 0.000 0.598 93 S N -0.458 115.275 115.700 0.055 0.000 2.602 93 S HA 0.449 4.919 4.470 0.000 0.000 0.257 93 S C 0.348 174.974 174.600 0.044 0.000 1.250 93 S CA -0.538 57.688 58.200 0.044 0.000 0.986 93 S CB 0.541 63.760 63.200 0.031 0.000 1.040 93 S HN 0.378 nan 8.310 nan 0.000 0.562 94 I N 0.722 121.316 120.570 0.041 0.000 2.607 94 I HA 0.480 4.651 4.170 0.000 0.000 0.305 94 I C 1.305 177.444 176.117 0.036 0.000 0.995 94 I CA -0.362 60.964 61.300 0.043 0.000 1.148 94 I CB 1.016 39.048 38.000 0.053 0.000 1.323 94 I HN 0.943 nan 8.210 nan 0.000 0.461 95 G N 2.385 111.205 108.800 0.033 0.000 3.224 95 G HA2 0.145 4.105 3.960 0.000 0.000 0.161 95 G HA3 0.145 4.105 3.960 0.000 0.000 0.161 95 G C 0.793 175.712 174.900 0.032 0.000 1.872 95 G CA 0.911 46.028 45.100 0.028 0.000 1.012 95 G HN 0.587 nan 8.290 nan 0.000 0.504 96 T N -2.917 111.656 114.554 0.032 0.000 3.010 96 T HA 0.280 4.630 4.350 0.000 0.000 0.257 96 T C 0.753 175.483 174.700 0.050 0.000 1.020 96 T CA -0.111 62.011 62.100 0.037 0.000 0.938 96 T CB 0.352 69.237 68.868 0.028 0.000 1.049 96 T HN 0.338 nan 8.240 nan 0.000 0.522 97 R N 0.758 121.286 120.500 0.047 0.000 2.583 97 R HA 0.455 4.795 4.340 0.000 0.000 0.329 97 R C -0.859 175.468 176.300 0.045 0.000 1.166 97 R CA -0.381 55.750 56.100 0.051 0.000 1.264 97 R CB -0.329 29.997 30.300 0.044 0.000 1.324 97 R HN 0.120 nan 8.270 nan 0.000 0.684 98 D N -0.122 120.307 120.400 0.049 0.000 3.194 98 D HA 0.156 4.796 4.640 0.000 0.000 0.290 98 D C 1.710 178.041 176.300 0.052 0.000 1.280 98 D CA -0.196 53.831 54.000 0.046 0.000 1.058 98 D CB 0.090 40.917 40.800 0.044 0.000 1.241 98 D HN -0.039 nan 8.370 nan 0.000 0.421 99 I N 1.992 122.599 120.570 0.062 0.000 2.077 99 I HA -0.246 3.924 4.170 0.000 0.000 0.231 99 I C 1.490 177.643 176.117 0.060 0.000 1.011 99 I CA 1.483 62.825 61.300 0.070 0.000 1.304 99 I CB -1.193 36.862 38.000 0.091 0.000 1.019 99 I HN -0.013 nan 8.210 nan 0.000 0.388 100 A N 0.689 123.546 122.820 0.062 0.000 3.197 100 A HA 0.030 4.350 4.320 0.000 0.000 0.263 100 A C 1.276 178.882 177.584 0.036 0.000 1.524 100 A CA -0.151 51.913 52.037 0.045 0.000 1.176 100 A CB -0.753 18.276 19.000 0.050 0.000 1.096 100 A HN 0.375 nan 8.150 nan 0.000 0.655 101 D N 0.935 121.356 120.400 0.035 0.000 2.357 101 D HA -0.148 4.492 4.640 0.000 0.000 0.216 101 D C 1.993 178.303 176.300 0.016 0.000 0.973 101 D CA 1.176 55.193 54.000 0.029 0.000 0.912 101 D CB 0.157 40.974 40.800 0.028 0.000 0.900 101 D HN 0.595 nan 8.370 nan 0.000 0.501 102 A N 0.580 123.406 122.820 0.010 0.000 1.859 102 A HA -0.223 4.097 4.320 0.000 0.000 0.217 102 A C 2.543 180.120 177.584 -0.012 0.000 1.198 102 A CA 2.475 54.511 52.037 -0.002 0.000 0.629 102 A CB -1.116 17.880 19.000 -0.007 0.000 0.830 102 A HN 0.243 nan 8.150 nan 0.000 0.446 103 V N -2.287 117.614 119.914 -0.022 0.000 2.317 103 V HA -0.156 3.964 4.120 0.000 0.000 0.251 103 V C 1.737 177.819 176.094 -0.019 0.000 1.065 103 V CA 2.327 64.603 62.300 -0.040 0.000 1.049 103 V CB -1.937 29.845 31.823 -0.068 0.000 0.651 103 V HN 0.595 nan 8.190 nan 0.000 0.450 104 T N 0.066 114.620 114.554 0.001 0.000 3.414 104 T HA 0.705 5.055 4.350 0.000 0.000 0.304 104 T C 0.370 175.073 174.700 0.006 0.000 1.241 104 T CA 0.442 62.547 62.100 0.009 0.000 1.076 104 T CB 0.135 69.016 68.868 0.022 0.000 1.134 104 T HN 0.959 nan 8.240 nan 0.000 0.759 105 A N 3.022 125.842 122.820 -0.000 0.000 1.784 105 A HA 0.676 4.996 4.320 0.000 0.000 0.185 105 A C 1.633 179.215 177.584 -0.003 0.000 1.964 105 A CA 0.667 52.704 52.037 -0.000 0.000 1.540 105 A CB -0.675 18.324 19.000 -0.002 0.000 1.588 105 A HN 0.806 nan 8.150 nan 0.000 0.320 106 A N -1.232 121.584 122.820 -0.007 0.000 2.042 106 A HA 0.574 4.894 4.320 0.000 0.000 0.207 106 A C 1.683 179.262 177.584 -0.009 0.000 1.598 106 A CA 1.657 53.689 52.037 -0.008 0.000 0.818 106 A CB -0.178 18.814 19.000 -0.012 0.000 1.169 106 A HN 1.480 nan 8.150 nan 0.000 0.548 107 G N -1.491 107.301 108.800 -0.013 0.000 3.293 107 G HA2 0.251 4.211 3.960 0.000 0.000 0.157 107 G HA3 0.251 4.211 3.960 0.000 0.000 0.157 107 G C 0.578 175.467 174.900 -0.018 0.000 1.298 107 G CA 0.866 45.958 45.100 -0.012 0.000 0.831 107 G HN 0.370 nan 8.290 nan 0.000 0.902 108 V N 1.930 121.824 119.914 -0.033 0.000 3.623 108 V HA 0.103 4.223 4.120 0.000 0.000 0.274 108 V C 0.665 176.737 176.094 -0.036 0.000 1.244 108 V CA 0.053 62.318 62.300 -0.058 0.000 1.182 108 V CB -0.833 30.933 31.823 -0.094 0.000 0.925 108 V HN 0.254 nan 8.190 nan 0.000 0.462 109 E N 1.731 121.928 120.200 -0.005 0.000 2.924 109 E HA 0.022 4.372 4.350 0.000 0.000 0.236 109 E C 0.422 177.054 176.600 0.053 0.000 1.028 109 E CA 0.177 56.589 56.400 0.020 0.000 0.952 109 E CB -0.195 29.518 29.700 0.022 0.000 0.918 109 E HN 0.467 nan 8.360 nan 0.000 0.536 110 V N 1.287 121.250 119.914 0.082 0.000 3.484 110 V HA 0.244 4.364 4.120 0.000 0.000 0.304 110 V C 1.114 177.293 176.094 0.140 0.000 1.116 110 V CA 0.174 62.581 62.300 0.178 0.000 1.187 110 V CB 0.466 32.419 31.823 0.217 0.000 1.062 110 V HN 0.684 nan 8.190 nan 0.000 0.489 111 A N 1.832 124.746 122.820 0.157 0.000 3.975 111 A HA 0.401 4.721 4.320 0.000 0.000 0.169 111 A C 1.458 179.076 177.584 0.057 0.000 1.707 111 A CA 0.516 52.604 52.037 0.085 0.000 1.474 111 A CB -0.150 18.888 19.000 0.062 0.000 1.327 111 A HN 1.071 nan 8.150 nan 0.000 0.500 112 K N -1.005 119.413 120.400 0.030 0.000 2.477 112 K HA 0.301 4.621 4.320 0.000 0.000 0.208 112 K C -0.642 175.962 176.600 0.006 0.000 1.117 112 K CA 0.674 56.974 56.287 0.020 0.000 1.039 112 K CB 0.621 33.128 32.500 0.013 0.000 0.937 112 K HN 0.629 nan 8.250 nan 0.000 0.570 113 S N -0.309 115.382 115.700 -0.015 0.000 2.467 113 S HA 0.259 4.729 4.470 0.000 0.000 0.320 113 S C -0.704 173.821 174.600 -0.125 0.000 0.940 113 S CA -0.868 57.306 58.200 -0.043 0.000 0.896 113 S CB 0.989 64.169 63.200 -0.034 0.000 1.172 113 S HN 0.118 nan 8.310 nan 0.000 0.450 114 E N 0.879 120.978 120.200 -0.167 0.000 3.297 114 E HA 0.108 4.458 4.350 0.000 0.000 0.232 114 E C 0.441 176.899 176.600 -0.236 0.000 1.143 114 E CA 0.931 57.092 56.400 -0.397 0.000 1.741 114 E CB 0.431 29.526 29.700 -1.009 0.000 1.925 114 E HN 0.898 nan 8.360 nan 0.000 0.924 115 V N 2.599 122.475 119.914 -0.064 0.000 2.493 115 V HA 0.203 4.323 4.120 0.000 0.000 0.292 115 V C 0.560 176.665 176.094 0.018 0.000 1.016 115 V CA -0.231 62.089 62.300 0.034 0.000 1.097 115 V CB -0.001 31.879 31.823 0.094 0.000 0.947 115 V HN 0.190 nan 8.190 nan 0.000 0.479 116 R N 4.082 124.593 120.500 0.018 0.000 2.679 116 R HA 0.495 4.835 4.340 0.000 0.000 0.268 116 R C -0.476 175.856 176.300 0.054 0.000 1.044 116 R CA -0.176 55.937 56.100 0.022 0.000 1.105 116 R CB 0.309 30.618 30.300 0.014 0.000 0.989 116 R HN 0.921 nan 8.270 nan 0.000 0.447 117 L N 5.459 126.710 121.223 0.047 0.000 2.447 117 L HA 0.115 4.455 4.340 0.000 0.000 0.250 117 L C -2.046 174.843 176.870 0.032 0.000 1.275 117 L CA -0.835 54.042 54.840 0.062 0.000 0.860 117 L CB 1.531 43.641 42.059 0.084 0.000 1.024 117 L HN 0.634 nan 8.230 nan 0.000 0.574 118 P HA -0.176 nan 4.420 nan 0.000 0.216 118 P C 0.121 177.426 177.300 0.008 0.000 1.154 118 P CA 1.226 64.332 63.100 0.010 0.000 0.865 118 P CB -0.107 31.597 31.700 0.006 0.000 0.789 119 N N -0.421 118.284 118.700 0.007 0.000 2.453 119 N HA 0.156 4.896 4.740 0.000 0.000 0.253 119 N C 0.477 175.987 175.510 0.001 0.000 1.252 119 N CA -0.099 52.951 53.050 -0.001 0.000 0.917 119 N CB -0.255 38.227 38.487 -0.009 0.000 1.117 119 N HN -0.070 nan 8.380 nan 0.000 0.442 120 G N 0.916 109.715 108.800 -0.002 0.000 2.230 120 G HA2 0.039 3.999 3.960 0.000 0.000 0.282 120 G HA3 0.039 3.999 3.960 0.000 0.000 0.282 120 G C 0.146 175.047 174.900 0.000 0.000 0.999 120 G CA -0.635 44.466 45.100 0.001 0.000 1.326 120 G HN 0.653 nan 8.290 nan 0.000 0.397 121 V N 4.199 124.118 119.914 0.009 0.000 2.954 121 V HA -0.170 3.950 4.120 0.000 0.000 0.254 121 V C 1.314 177.413 176.094 0.008 0.000 0.947 121 V CA 0.421 62.731 62.300 0.016 0.000 1.154 121 V CB -1.464 30.377 31.823 0.029 0.000 0.870 121 V HN 0.496 nan 8.190 nan 0.000 0.470 122 L N 4.925 126.138 121.223 -0.017 0.000 2.682 122 L HA 0.623 4.963 4.340 0.000 0.000 0.209 122 L C 0.581 177.441 176.870 -0.017 0.000 1.195 122 L CA -0.326 54.501 54.840 -0.022 0.000 0.869 122 L CB 0.472 42.503 42.059 -0.047 0.000 1.599 122 L HN 0.631 nan 8.230 nan 0.000 0.518 123 R N -1.197 119.292 120.500 -0.019 0.000 2.518 123 R HA 0.479 4.819 4.340 0.000 0.000 0.296 123 R C -1.275 175.014 176.300 -0.020 0.000 1.080 123 R CA -0.511 55.588 56.100 -0.002 0.000 0.922 123 R CB 0.556 30.873 30.300 0.030 0.000 1.184 123 R HN 0.270 nan 8.270 nan 0.000 0.445 124 T N 1.286 115.823 114.554 -0.028 0.000 2.837 124 T HA 0.116 4.466 4.350 0.000 0.000 0.285 124 T C 1.235 175.938 174.700 0.005 0.000 0.984 124 T CA -0.287 61.797 62.100 -0.026 0.000 1.049 124 T CB 1.798 70.640 68.868 -0.045 0.000 0.947 124 T HN 0.666 nan 8.240 nan 0.000 0.472 125 T N 2.904 117.456 114.554 -0.004 0.000 2.635 125 T HA -0.013 4.337 4.350 0.000 0.000 0.267 125 T C 1.235 175.944 174.700 0.015 0.000 1.040 125 T CA 1.770 63.871 62.100 0.001 0.000 1.156 125 T CB -0.727 68.135 68.868 -0.011 0.000 0.863 125 T HN 0.717 nan 8.240 nan 0.000 0.430 126 G N 0.090 108.901 108.800 0.018 0.000 2.535 126 G HA2 0.375 4.335 3.960 0.000 0.000 0.282 126 G HA3 0.375 4.335 3.960 0.000 0.000 0.282 126 G C -0.611 174.320 174.900 0.051 0.000 1.350 126 G CA -0.633 44.484 45.100 0.028 0.000 1.039 126 G HN 0.583 nan 8.290 nan 0.000 0.509 127 E N -0.421 119.810 120.200 0.051 0.000 2.415 127 E HA 0.057 4.407 4.350 0.000 0.000 0.263 127 E C -0.706 175.964 176.600 0.116 0.000 0.995 127 E CA -0.186 56.253 56.400 0.065 0.000 0.915 127 E CB 0.301 30.023 29.700 0.038 0.000 0.951 127 E HN 0.516 nan 8.360 nan 0.000 0.449 128 H N 3.004 122.082 119.070 0.014 0.000 2.573 128 H HA 0.287 4.843 4.556 0.000 0.000 0.351 128 H C -1.157 174.182 175.328 0.018 0.000 1.163 128 H CA -0.861 55.196 56.048 0.015 0.000 1.205 128 H CB 1.279 31.051 29.762 0.017 0.000 1.605 128 H HN 0.483 nan 8.280 nan 0.000 0.525 129 E N 4.362 124.329 120.200 -0.388 0.000 2.103 129 E HA 0.304 4.654 4.350 0.000 0.000 0.254 129 E C 0.094 176.300 176.600 -0.656 0.000 0.940 129 E CA -0.575 55.583 56.400 -0.403 0.000 0.771 129 E CB 1.201 30.843 29.700 -0.097 0.000 1.153 129 E HN 0.415 nan 8.360 nan 0.000 0.428 130 V N 0.574 120.104 119.914 -0.641 0.000 5.049 130 V HA 0.469 4.589 4.120 0.000 0.000 0.272 130 V C 0.514 176.552 176.094 -0.093 0.000 1.299 130 V CA -0.793 61.321 62.300 -0.309 0.000 0.684 130 V CB 0.920 32.650 31.823 -0.154 0.000 1.251 130 V HN 0.433 nan 8.190 nan 0.000 0.380 131 S N -0.745 114.957 115.700 0.003 0.000 2.333 131 S HA 0.278 4.748 4.470 0.000 0.000 0.250 131 S C -1.163 173.513 174.600 0.126 0.000 0.959 131 S CA -0.582 57.656 58.200 0.062 0.000 1.037 131 S CB 0.197 63.413 63.200 0.027 0.000 1.215 131 S HN 0.625 nan 8.310 nan 0.000 0.410 132 F N 4.712 124.681 119.950 0.033 0.000 2.604 132 F HA 0.202 4.729 4.527 0.000 0.000 0.337 132 F C 1.112 176.962 175.800 0.083 0.000 1.294 132 F CA 0.351 58.379 58.000 0.047 0.000 1.066 132 F CB 0.167 39.190 39.000 0.037 0.000 1.391 132 F HN 0.645 nan 8.300 nan 0.000 0.652 133 Q N 5.121 124.848 119.800 -0.122 0.000 2.903 133 Q HA -0.012 4.328 4.340 0.000 0.000 0.243 133 Q C 1.337 177.222 176.000 -0.192 0.000 1.366 133 Q CA -0.252 55.530 55.803 -0.035 0.000 0.898 133 Q CB 0.336 29.066 28.738 -0.013 0.000 1.718 133 Q HN 0.843 nan 8.270 nan 0.000 0.557 134 V N 1.949 121.825 119.914 -0.063 0.000 2.221 134 V HA -0.102 4.018 4.120 0.000 0.000 0.242 134 V C 0.431 176.562 176.094 0.060 0.000 1.041 134 V CA 1.465 63.780 62.300 0.026 0.000 0.995 134 V CB 0.185 32.278 31.823 0.451 0.000 0.635 134 V HN 0.732 nan 8.190 nan 0.000 0.448 135 H N -0.806 118.227 119.070 -0.061 0.000 2.840 135 H HA 0.357 4.913 4.556 0.000 0.000 0.340 135 H C 0.901 176.015 175.328 -0.357 0.000 1.004 135 H CA 0.116 56.078 56.048 -0.144 0.000 1.288 135 H CB 2.160 31.864 29.762 -0.098 0.000 1.607 135 H HN 0.394 nan 8.280 nan 0.000 0.522 136 S N 3.689 118.928 115.700 -0.769 0.000 2.433 136 S HA -0.309 4.161 4.470 0.000 0.000 0.270 136 S C 1.503 175.315 174.600 -1.314 0.000 1.068 136 S CA 2.227 59.862 58.200 -0.941 0.000 1.375 136 S CB -0.164 62.703 63.200 -0.554 0.000 1.255 136 S HN 0.746 nan 8.310 nan 0.000 0.442 137 E N 0.279 120.083 120.200 -0.661 0.000 2.236 137 E HA -0.151 4.199 4.350 0.000 0.000 0.205 137 E C 0.909 177.357 176.600 -0.254 0.000 1.028 137 E CA 1.234 57.464 56.400 -0.283 0.000 0.827 137 E CB -0.335 29.391 29.700 0.044 0.000 0.735 137 E HN 0.560 nan 8.360 nan 0.000 0.470 138 V N -1.446 118.347 119.914 -0.201 0.000 2.320 138 V HA 0.373 4.493 4.120 0.000 0.000 0.257 138 V C -0.312 175.736 176.094 -0.077 0.000 0.996 138 V CA -0.937 61.320 62.300 -0.072 0.000 0.928 138 V CB -0.746 31.098 31.823 0.035 0.000 1.169 138 V HN -0.122 nan 8.190 nan 0.000 0.475 139 F N 1.800 121.810 119.950 0.100 0.000 2.490 139 F HA 0.676 5.203 4.527 0.000 0.000 0.336 139 F C 1.073 176.946 175.800 0.120 0.000 1.178 139 F CA 0.476 58.531 58.000 0.092 0.000 1.301 139 F CB 0.534 39.565 39.000 0.051 0.000 1.175 139 F HN 0.602 nan 8.300 nan 0.000 0.593 140 A N 1.416 124.452 122.820 0.360 0.000 2.337 140 A HA 0.887 5.207 4.320 0.000 0.000 0.331 140 A C -0.984 176.735 177.584 0.225 0.000 1.137 140 A CA -0.954 51.257 52.037 0.289 0.000 0.807 140 A CB 1.302 20.554 19.000 0.420 0.000 1.250 140 A HN 0.674 nan 8.150 nan 0.000 0.468 141 K N -0.224 120.255 120.400 0.131 0.000 2.468 141 K HA 0.705 5.025 4.320 0.000 0.000 0.252 141 K C -0.676 175.944 176.600 0.033 0.000 0.932 141 K CA -0.444 55.889 56.287 0.075 0.000 0.794 141 K CB 2.172 34.699 32.500 0.046 0.000 1.241 141 K HN 0.913 nan 8.250 nan 0.000 0.428 142 V N -0.951 118.969 119.914 0.011 0.000 3.096 142 V HA 0.636 4.756 4.120 0.000 0.000 0.310 142 V C -0.515 175.548 176.094 -0.050 0.000 1.438 142 V CA -1.104 61.186 62.300 -0.016 0.000 1.042 142 V CB 0.970 32.787 31.823 -0.009 0.000 1.069 142 V HN 0.775 nan 8.190 nan 0.000 0.470 143 I N -1.482 119.061 120.570 -0.045 0.000 3.595 143 I HA 0.997 5.167 4.170 0.000 0.000 0.289 143 I C -0.866 175.233 176.117 -0.031 0.000 1.145 143 I CA -1.256 60.008 61.300 -0.059 0.000 1.071 143 I CB 1.899 39.883 38.000 -0.027 0.000 1.364 143 I HN 0.454 nan 8.210 nan 0.000 0.486 144 V N 0.423 120.341 119.914 0.006 0.000 3.130 144 V HA 0.674 4.794 4.120 0.000 0.000 0.310 144 V C -1.069 175.055 176.094 0.050 0.000 1.158 144 V CA -0.486 61.844 62.300 0.051 0.000 1.029 144 V CB 1.904 33.802 31.823 0.126 0.000 1.057 144 V HN 0.982 nan 8.190 nan 0.000 0.436 145 N N -0.234 118.495 118.700 0.049 0.000 3.545 145 N HA 0.625 5.365 4.740 0.000 0.000 0.227 145 N C -1.975 173.557 175.510 0.036 0.000 1.380 145 N CA -0.326 52.747 53.050 0.038 0.000 0.892 145 N CB 1.840 40.343 38.487 0.026 0.000 1.441 145 N HN 0.471 nan 8.380 nan 0.000 0.497 146 V N 0.260 120.192 119.914 0.029 0.000 3.141 146 V HA 0.658 4.778 4.120 0.000 0.000 0.312 146 V C -0.535 175.572 176.094 0.022 0.000 1.157 146 V CA -0.827 61.489 62.300 0.028 0.000 1.041 146 V CB 1.911 33.751 31.823 0.028 0.000 1.071 146 V HN 0.475 nan 8.190 nan 0.000 0.441 147 V N 1.142 121.070 119.914 0.023 0.000 2.472 147 V HA 0.578 4.698 4.120 0.000 0.000 0.290 147 V C 0.676 176.780 176.094 0.017 0.000 1.037 147 V CA -0.322 61.989 62.300 0.019 0.000 0.908 147 V CB 1.606 33.441 31.823 0.019 0.000 0.985 147 V HN 1.053 nan 8.190 nan 0.000 0.454 148 A N 4.679 127.506 122.820 0.013 0.000 3.026 148 A HA 0.400 4.720 4.320 0.000 0.000 0.272 148 A C 0.517 178.108 177.584 0.012 0.000 1.782 148 A CA -0.081 51.962 52.037 0.010 0.000 1.451 148 A CB -0.723 18.281 19.000 0.007 0.000 1.081 148 A HN 0.951 nan 8.150 nan 0.000 0.611 149 E N 0.000 120.210 120.200 0.017 0.000 2.725 149 E HA 0.000 4.350 4.350 0.000 0.000 0.291 149 E CA 0.000 56.412 56.400 0.020 0.000 0.976 149 E CB 0.000 29.714 29.700 0.023 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440