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 3i4s_1_A DATA FIRST_RESID 38 DATA SEQUENCE AWSLHSRLKE DTIDIGDLPL SKVLVIKDAN YPWLLLVPRR PDAVEIIDLD DATA SEQUENCE EVQQAQLMTE ISRVSRALKE ITKCDKLNIA ALGNLVPQLH VHIIARRTGD DATA SEQUENCE AAWPRPVWGV MQPLAHDATE VQNFISALRR KIWL 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 38 A HA 0.000 nan 4.320 nan 0.000 0.244 38 A C 0.000 177.659 177.584 0.125 0.000 1.274 38 A CA 0.000 52.095 52.037 0.097 0.000 0.836 38 A CB 0.000 19.047 19.000 0.079 0.000 0.831 39 W N 2.817 124.123 121.300 0.010 0.000 2.193 39 W HA 0.475 5.135 4.660 0.000 0.000 0.338 39 W C 0.502 177.028 176.519 0.010 0.000 1.310 39 W CA 1.837 59.190 57.345 0.014 0.000 1.243 39 W CB 0.800 30.272 29.460 0.019 0.000 1.165 39 W HN 1.249 nan 8.180 nan 0.000 0.566 40 S N 5.751 120.826 115.700 -1.042 0.000 2.546 40 S HA 0.538 5.008 4.470 0.000 0.000 0.274 40 S C -1.268 172.371 174.600 -1.602 0.000 1.121 40 S CA -1.224 56.319 58.200 -1.095 0.000 0.887 40 S CB 1.604 64.510 63.200 -0.490 0.000 1.094 40 S HN 0.670 nan 8.310 nan 0.000 0.474 41 L N 3.810 124.308 121.223 -1.208 0.000 2.410 41 L HA 0.301 4.641 4.340 0.000 0.000 0.273 41 L C 0.621 177.301 176.870 -0.316 0.000 1.152 41 L CA 0.250 54.714 54.840 -0.627 0.000 0.855 41 L CB 0.074 42.020 42.059 -0.189 0.000 1.129 41 L HN 0.963 nan 8.230 nan 0.000 0.463 42 H N 2.804 121.728 119.070 -0.242 0.000 3.094 42 H HA -0.054 4.502 4.556 0.000 0.000 0.320 42 H C 1.188 176.440 175.328 -0.127 0.000 1.000 42 H CA 0.833 56.787 56.048 -0.157 0.000 1.413 42 H CB 1.075 30.777 29.762 -0.098 0.000 1.405 42 H HN 0.955 nan 8.280 nan 0.000 0.586 43 S N 4.580 120.066 115.700 -0.357 0.000 2.387 43 S HA -0.258 4.212 4.470 0.000 0.000 0.230 43 S C 2.088 176.686 174.600 -0.003 0.000 1.035 43 S CA 1.330 59.424 58.200 -0.176 0.000 1.014 43 S CB -0.059 63.004 63.200 -0.228 0.000 0.836 43 S HN 0.675 nan 8.310 nan 0.000 0.466 44 R N 1.545 122.169 120.500 0.205 0.000 2.073 44 R HA 0.227 4.567 4.340 0.000 0.000 0.229 44 R C 2.240 178.578 176.300 0.063 0.000 1.120 44 R CA 1.368 57.563 56.100 0.160 0.000 0.967 44 R CB -1.052 29.366 30.300 0.196 0.000 0.862 44 R HN 0.558 nan 8.270 nan 0.000 0.436 45 L N 0.393 121.651 121.223 0.058 0.000 2.046 45 L HA -0.140 4.200 4.340 0.000 0.000 0.208 45 L C 2.582 179.441 176.870 -0.017 0.000 1.077 45 L CA 1.744 56.555 54.840 -0.048 0.000 0.747 45 L CB -0.580 41.423 42.059 -0.093 0.000 0.896 45 L HN 0.254 nan 8.230 nan 0.000 0.432 46 K N 0.443 120.841 120.400 -0.003 0.000 2.057 46 K HA -0.263 4.058 4.320 0.000 0.000 0.207 46 K C 2.085 178.679 176.600 -0.009 0.000 1.049 46 K CA 1.761 58.042 56.287 -0.011 0.000 0.931 46 K CB 0.060 32.539 32.500 -0.035 0.000 0.714 46 K HN 0.074 nan 8.250 nan 0.000 0.440 47 E N 1.169 121.364 120.200 -0.008 0.000 2.110 47 E HA -0.166 4.184 4.350 0.000 0.000 0.193 47 E C 0.697 177.292 176.600 -0.008 0.000 0.988 47 E CA 1.706 58.103 56.400 -0.006 0.000 0.804 47 E CB 0.008 29.707 29.700 -0.001 0.000 0.745 47 E HN 0.284 nan 8.360 nan 0.000 0.458 48 D N -0.511 119.878 120.400 -0.019 0.000 2.340 48 D HA 0.088 4.728 4.640 0.000 0.000 0.217 48 D C -0.087 176.184 176.300 -0.048 0.000 1.081 48 D CA 0.597 54.574 54.000 -0.039 0.000 0.842 48 D CB 0.452 41.215 40.800 -0.062 0.000 0.934 48 D HN 0.259 nan 8.370 nan 0.000 0.511 49 T N -2.496 112.047 114.554 -0.018 0.000 2.887 49 T HA 0.712 5.063 4.350 0.000 0.000 0.292 49 T C -0.308 174.408 174.700 0.026 0.000 1.087 49 T CA -0.833 61.268 62.100 0.001 0.000 1.009 49 T CB 1.956 70.825 68.868 0.003 0.000 1.203 49 T HN -0.154 nan 8.240 nan 0.000 0.518 50 I N 1.338 121.932 120.570 0.040 0.000 2.465 50 I HA 0.338 4.508 4.170 0.000 0.000 0.291 50 I C -0.635 175.506 176.117 0.041 0.000 1.014 50 I CA -0.859 60.461 61.300 0.034 0.000 1.093 50 I CB 1.886 39.900 38.000 0.023 0.000 1.267 50 I HN 0.698 nan 8.210 nan 0.000 0.431 51 D N 6.439 126.858 120.400 0.033 0.000 2.343 51 D HA 0.185 4.826 4.640 0.000 0.000 0.255 51 D C 0.621 176.930 176.300 0.016 0.000 1.187 51 D CA 0.049 54.072 54.000 0.038 0.000 0.875 51 D CB 1.193 42.013 40.800 0.034 0.000 1.136 51 D HN 0.579 nan 8.370 nan 0.000 0.469 52 I N 1.135 121.725 120.570 0.033 0.000 4.187 52 I HA 0.497 4.668 4.170 0.000 0.000 0.326 52 I C 0.755 176.806 176.117 -0.110 0.000 1.302 52 I CA -0.114 61.186 61.300 -0.001 0.000 1.196 52 I CB 0.623 38.654 38.000 0.052 0.000 1.095 52 I HN 0.407 nan 8.210 nan 0.000 0.411 53 G N 0.433 109.188 108.800 -0.075 0.000 2.324 53 G HA2 0.162 4.122 3.960 0.000 0.000 0.293 53 G HA3 0.162 4.122 3.960 0.000 0.000 0.293 53 G C -2.347 172.556 174.900 0.005 0.000 1.297 53 G CA -0.653 44.266 45.100 -0.302 0.000 0.853 53 G HN 0.086 nan 8.290 nan 0.000 0.535 54 D N 0.253 120.648 120.400 -0.009 0.000 2.649 54 D HA 0.559 5.199 4.640 0.000 0.000 0.249 54 D C -0.021 176.512 176.300 0.388 0.000 1.112 54 D CA -0.248 53.850 54.000 0.163 0.000 0.850 54 D CB 2.570 43.385 40.800 0.025 0.000 1.399 54 D HN 0.285 nan 8.370 nan 0.000 0.503 55 L N 1.988 123.400 121.223 0.314 0.000 2.448 55 L HA 0.275 4.615 4.340 0.000 0.000 0.258 55 L C -1.234 175.691 176.870 0.091 0.000 1.104 55 L CA -1.772 53.201 54.840 0.221 0.000 0.800 55 L CB 0.683 42.784 42.059 0.070 0.000 1.241 55 L HN 0.127 nan 8.230 nan 0.000 0.472 56 P HA -0.193 nan 4.420 nan 0.000 0.216 56 P C 1.214 178.494 177.300 -0.033 0.000 1.153 56 P CA 1.142 64.249 63.100 0.010 0.000 0.858 56 P CB 0.265 31.968 31.700 0.004 0.000 0.789 57 L N -2.273 118.922 121.223 -0.046 0.000 2.189 57 L HA 0.219 4.559 4.340 0.000 0.000 0.199 57 L C 0.512 177.295 176.870 -0.144 0.000 1.074 57 L CA 1.329 56.115 54.840 -0.090 0.000 0.783 57 L CB -0.454 41.564 42.059 -0.068 0.000 0.955 57 L HN -0.273 nan 8.230 nan 0.000 0.460 58 S N 0.297 115.941 115.700 -0.092 0.000 2.509 58 S HA 0.334 4.804 4.470 0.000 0.000 0.297 58 S C -0.494 174.070 174.600 -0.059 0.000 1.118 58 S CA -0.586 57.553 58.200 -0.100 0.000 1.074 58 S CB 1.518 64.698 63.200 -0.033 0.000 1.038 58 S HN 0.156 nan 8.310 nan 0.000 0.498 59 K N 2.087 122.423 120.400 -0.106 0.000 2.350 59 K HA 0.335 4.655 4.320 0.000 0.000 0.279 59 K C -1.076 175.584 176.600 0.099 0.000 1.027 59 K CA -0.289 56.008 56.287 0.016 0.000 0.969 59 K CB 0.361 32.895 32.500 0.057 0.000 0.954 59 K HN 0.376 nan 8.250 nan 0.000 0.474 60 V N 6.535 126.547 119.914 0.164 0.000 2.370 60 V HA 0.393 4.513 4.120 0.000 0.000 0.283 60 V C -0.225 175.968 176.094 0.164 0.000 1.023 60 V CA -0.760 61.653 62.300 0.188 0.000 0.857 60 V CB 0.877 32.885 31.823 0.309 0.000 0.985 60 V HN 0.667 nan 8.190 nan 0.000 0.443 61 L N 4.689 125.998 121.223 0.143 0.000 2.354 61 L HA 0.697 5.037 4.340 0.000 0.000 0.264 61 L C -0.793 176.159 176.870 0.137 0.000 1.008 61 L CA -1.009 53.902 54.840 0.119 0.000 0.819 61 L CB 2.523 44.639 42.059 0.095 0.000 1.339 61 L HN 0.304 nan 8.230 nan 0.000 0.420 62 V N 3.259 123.249 119.914 0.127 0.000 2.398 62 V HA 0.329 4.449 4.120 0.000 0.000 0.286 62 V C 0.390 176.556 176.094 0.119 0.000 1.026 62 V CA -0.604 61.807 62.300 0.185 0.000 0.868 62 V CB 1.826 33.781 31.823 0.219 0.000 0.982 62 V HN 0.427 nan 8.190 nan 0.000 0.443 63 I N 4.492 125.097 120.570 0.058 0.000 2.618 63 I HA 0.081 4.251 4.170 0.000 0.000 0.284 63 I C 1.044 177.199 176.117 0.063 0.000 1.146 63 I CA 0.176 61.384 61.300 -0.153 0.000 1.425 63 I CB 0.795 38.307 38.000 -0.813 0.000 1.383 63 I HN 0.668 nan 8.210 nan 0.000 0.562 64 K N 4.309 124.718 120.400 0.016 0.000 2.686 64 K HA 0.018 4.338 4.320 0.000 0.000 0.244 64 K C -0.482 176.043 176.600 -0.125 0.000 1.262 64 K CA 0.187 56.515 56.287 0.069 0.000 1.199 64 K CB -0.291 32.236 32.500 0.045 0.000 1.428 64 K HN 0.350 nan 8.250 nan 0.000 0.247 65 D N 0.049 120.335 120.400 -0.190 0.000 2.365 65 D HA 0.162 4.802 4.640 0.000 0.000 0.235 65 D C -0.045 176.113 176.300 -0.236 0.000 1.368 65 D CA -0.458 53.432 54.000 -0.183 0.000 1.001 65 D CB 1.213 42.011 40.800 -0.003 0.000 1.364 65 D HN 0.172 nan 8.370 nan 0.000 0.577 66 A N 3.695 126.219 122.820 -0.493 0.000 2.235 66 A HA -0.027 4.293 4.320 0.000 0.000 0.208 66 A C 1.652 179.073 177.584 -0.271 0.000 1.172 66 A CA 0.161 51.952 52.037 -0.410 0.000 0.786 66 A CB -0.257 18.491 19.000 -0.419 0.000 0.804 66 A HN 0.546 nan 8.150 nan 0.000 0.479 67 N N -0.496 117.988 118.700 -0.360 0.000 2.223 67 N HA -0.068 4.672 4.740 0.000 0.000 0.185 67 N C -0.581 174.399 175.510 -0.883 0.000 1.016 67 N CA 1.162 53.786 53.050 -0.711 0.000 0.863 67 N CB -0.112 37.727 38.487 -1.080 0.000 0.983 67 N HN 0.655 nan 8.380 nan 0.000 0.429 68 Y N -1.031 119.311 120.300 0.071 0.000 2.534 68 Y HA 0.416 4.966 4.550 0.000 0.000 0.345 68 Y C -2.458 173.498 175.900 0.093 0.000 1.031 68 Y CA -2.553 55.574 58.100 0.045 0.000 1.022 68 Y CB 1.330 39.776 38.460 -0.024 0.000 1.292 68 Y HN -0.181 nan 8.280 nan 0.000 0.459 69 P HA -0.014 nan 4.420 nan 0.000 0.269 69 P C -1.062 176.457 177.300 0.364 0.000 1.263 69 P CA 0.428 63.545 63.100 0.028 0.000 0.813 69 P CB 0.173 31.811 31.700 -0.103 0.000 0.868 70 W N 6.731 128.176 121.300 0.242 0.000 2.756 70 W HA 0.430 5.090 4.660 0.000 0.000 0.333 70 W C -2.176 174.533 176.519 0.317 0.000 1.025 70 W CA -1.004 56.506 57.345 0.276 0.000 1.246 70 W CB 0.861 30.484 29.460 0.273 0.000 1.358 70 W HN 0.145 nan 8.180 nan 0.000 0.444 71 L N 6.054 127.692 121.223 0.690 0.000 2.322 71 L HA 0.631 4.971 4.340 0.000 0.000 0.269 71 L C -0.216 176.905 176.870 0.419 0.000 1.012 71 L CA -1.371 53.735 54.840 0.443 0.000 0.815 71 L CB 1.847 44.097 42.059 0.319 0.000 1.295 71 L HN 0.191 nan 8.230 nan 0.000 0.438 72 L N 2.374 123.746 121.223 0.249 0.000 2.362 72 L HA 0.571 4.911 4.340 0.000 0.000 0.271 72 L C -0.862 176.097 176.870 0.148 0.000 1.002 72 L CA -0.609 54.342 54.840 0.184 0.000 0.818 72 L CB 2.254 44.380 42.059 0.111 0.000 1.298 72 L HN 0.385 nan 8.230 nan 0.000 0.420 73 L N 3.446 124.745 121.223 0.127 0.000 2.296 73 L HA 0.524 4.864 4.340 0.000 0.000 0.286 73 L C -0.725 176.204 176.870 0.097 0.000 1.023 73 L CA -0.779 54.117 54.840 0.093 0.000 0.812 73 L CB 2.003 44.100 42.059 0.063 0.000 1.223 73 L HN 0.297 nan 8.230 nan 0.000 0.421 74 V N 4.335 124.301 119.914 0.085 0.000 2.305 74 V HA 0.268 4.388 4.120 0.000 0.000 0.275 74 V C -2.241 173.826 176.094 -0.045 0.000 1.020 74 V CA -1.893 60.474 62.300 0.111 0.000 0.811 74 V CB 1.224 33.197 31.823 0.248 0.000 1.031 74 V HN 0.592 nan 8.190 nan 0.000 0.439 75 P HA 0.095 nan 4.420 nan 0.000 0.262 75 P C 0.139 177.199 177.300 -0.401 0.000 1.182 75 P CA 0.228 63.228 63.100 -0.167 0.000 0.761 75 P CB 0.330 31.991 31.700 -0.065 0.000 0.795 76 R N 2.935 123.018 120.500 -0.696 0.000 4.609 76 R HA 0.145 4.485 4.340 0.000 0.000 0.235 76 R C 0.591 176.489 176.300 -0.669 0.000 1.836 76 R CA -0.156 55.068 56.100 -1.460 0.000 1.564 76 R CB -0.123 29.378 30.300 -1.332 0.000 1.382 76 R HN 0.374 nan 8.270 nan 0.000 0.776 77 R N 1.774 122.125 120.500 -0.248 0.000 2.265 77 R HA 0.290 4.631 4.340 0.000 0.000 0.328 77 R C -2.563 173.894 176.300 0.262 0.000 0.969 77 R CA -1.984 54.136 56.100 0.032 0.000 0.832 77 R CB 1.121 31.430 30.300 0.016 0.000 1.139 77 R HN -0.037 nan 8.270 nan 0.000 0.457 78 P HA -0.013 nan 4.420 nan 0.000 0.262 78 P C -0.815 176.590 177.300 0.175 0.000 1.182 78 P CA 0.540 63.809 63.100 0.282 0.000 0.761 78 P CB 0.452 32.260 31.700 0.179 0.000 0.795 79 D N -0.843 119.651 120.400 0.156 0.000 2.911 79 D HA -0.169 4.471 4.640 0.000 0.000 0.199 79 D C 0.196 176.558 176.300 0.103 0.000 1.041 79 D CA 1.358 55.422 54.000 0.106 0.000 1.013 79 D CB -1.563 39.281 40.800 0.074 0.000 1.093 79 D HN 0.545 nan 8.370 nan 0.000 0.431 80 A N 0.599 123.496 122.820 0.129 0.000 2.492 80 A HA 0.403 4.723 4.320 0.000 0.000 0.254 80 A C 1.384 179.026 177.584 0.096 0.000 1.091 80 A CA 0.318 52.414 52.037 0.099 0.000 0.768 80 A CB 0.816 19.876 19.000 0.099 0.000 1.028 80 A HN 0.073 nan 8.150 nan 0.000 0.498 81 V N 2.050 122.001 119.914 0.062 0.000 3.029 81 V HA 0.135 4.255 4.120 0.000 0.000 0.230 81 V C 0.739 176.846 176.094 0.023 0.000 1.254 81 V CA 0.688 63.017 62.300 0.048 0.000 1.276 81 V CB -0.229 31.615 31.823 0.036 0.000 1.080 81 V HN 0.789 nan 8.190 nan 0.000 0.495 82 E N -0.077 120.132 120.200 0.015 0.000 2.227 82 E HA 0.427 4.777 4.350 0.000 0.000 0.268 82 E C 0.975 177.577 176.600 0.003 0.000 0.990 82 E CA -0.484 55.916 56.400 -0.000 0.000 0.856 82 E CB 2.243 31.941 29.700 -0.003 0.000 1.159 82 E HN 0.123 nan 8.360 nan 0.000 0.401 83 I N 1.032 121.598 120.570 -0.006 0.000 2.264 83 I HA -0.292 3.878 4.170 0.000 0.000 0.248 83 I C 2.202 178.319 176.117 0.000 0.000 1.111 83 I CA 1.381 62.679 61.300 -0.003 0.000 1.382 83 I CB -0.353 37.642 38.000 -0.008 0.000 1.060 83 I HN 0.540 nan 8.210 nan 0.000 0.418 84 I N -1.763 118.807 120.570 -0.001 0.000 3.083 84 I HA -0.171 3.999 4.170 0.000 0.000 0.273 84 I C 1.293 177.414 176.117 0.006 0.000 1.297 84 I CA 1.199 62.499 61.300 0.001 0.000 1.452 84 I CB -0.588 37.411 38.000 -0.001 0.000 1.078 84 I HN 0.099 nan 8.210 nan 0.000 0.484 85 D N 1.898 122.305 120.400 0.011 0.000 2.269 85 D HA 0.125 4.765 4.640 0.000 0.000 0.208 85 D C 1.128 177.439 176.300 0.018 0.000 0.963 85 D CA 0.689 54.700 54.000 0.018 0.000 0.864 85 D CB -0.011 40.806 40.800 0.028 0.000 0.936 85 D HN 0.379 nan 8.370 nan 0.000 0.505 86 L N 1.862 123.093 121.223 0.012 0.000 2.452 86 L HA 0.093 4.433 4.340 0.000 0.000 0.267 86 L C 0.772 177.644 176.870 0.004 0.000 1.188 86 L CA -0.823 54.022 54.840 0.007 0.000 0.821 86 L CB 0.423 42.482 42.059 0.000 0.000 1.102 86 L HN -0.030 nan 8.230 nan 0.000 0.470 87 D N 0.071 120.472 120.400 0.002 0.000 2.384 87 D HA -0.042 4.598 4.640 0.000 0.000 0.244 87 D C 0.766 177.065 176.300 -0.002 0.000 1.251 87 D CA -0.398 53.603 54.000 0.001 0.000 0.961 87 D CB 0.578 41.379 40.800 0.002 0.000 1.116 87 D HN 0.612 nan 8.370 nan 0.000 0.484 88 E N -0.624 119.575 120.200 -0.002 0.000 2.085 88 E HA -0.171 4.179 4.350 0.000 0.000 0.194 88 E C 1.916 178.513 176.600 -0.005 0.000 0.994 88 E CA 1.007 57.405 56.400 -0.003 0.000 0.801 88 E CB 0.064 29.762 29.700 -0.002 0.000 0.743 88 E HN 0.382 nan 8.360 nan 0.000 0.453 89 V N 0.991 120.901 119.914 -0.006 0.000 2.343 89 V HA -0.278 3.842 4.120 0.000 0.000 0.247 89 V C 2.350 178.437 176.094 -0.011 0.000 1.051 89 V CA 1.999 64.295 62.300 -0.008 0.000 1.036 89 V CB -0.526 31.293 31.823 -0.007 0.000 0.654 89 V HN 0.311 nan 8.190 nan 0.000 0.451 90 Q N -0.549 119.244 119.800 -0.012 0.000 2.084 90 Q HA -0.256 4.084 4.340 0.000 0.000 0.202 90 Q C 2.381 178.372 176.000 -0.016 0.000 0.978 90 Q CA 1.706 57.498 55.803 -0.017 0.000 0.844 90 Q CB -0.187 28.541 28.738 -0.017 0.000 0.898 90 Q HN 0.694 nan 8.270 nan 0.000 0.426 91 Q N -0.035 119.759 119.800 -0.010 0.000 2.084 91 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 91 Q C 2.132 178.126 176.000 -0.010 0.000 0.978 91 Q CA 1.233 57.031 55.803 -0.009 0.000 0.844 91 Q CB -0.186 28.548 28.738 -0.006 0.000 0.898 91 Q HN 0.372 nan 8.270 nan 0.000 0.426 92 A N 0.864 123.678 122.820 -0.010 0.000 1.902 92 A HA -0.275 4.045 4.320 0.000 0.000 0.217 92 A C 2.058 179.634 177.584 -0.014 0.000 1.181 92 A CA 1.766 53.797 52.037 -0.011 0.000 0.623 92 A CB -0.536 18.459 19.000 -0.010 0.000 0.818 92 A HN 0.267 nan 8.150 nan 0.000 0.443 93 Q N -0.659 119.131 119.800 -0.017 0.000 2.119 93 Q HA -0.101 4.240 4.340 0.000 0.000 0.201 93 Q C 1.818 177.804 176.000 -0.024 0.000 0.972 93 Q CA 1.564 57.354 55.803 -0.022 0.000 0.847 93 Q CB -0.511 28.213 28.738 -0.023 0.000 0.903 93 Q HN 0.512 nan 8.270 nan 0.000 0.433 94 L N -0.264 120.947 121.223 -0.021 0.000 2.012 94 L HA -0.139 4.202 4.340 0.000 0.000 0.210 94 L C 2.194 179.055 176.870 -0.014 0.000 1.073 94 L CA 2.291 57.120 54.840 -0.018 0.000 0.748 94 L CB -0.828 41.223 42.059 -0.013 0.000 0.891 94 L HN 0.439 nan 8.230 nan 0.000 0.431 95 M N -0.804 118.789 119.600 -0.012 0.000 2.080 95 M HA -0.197 4.283 4.480 0.000 0.000 0.260 95 M C 2.142 178.433 176.300 -0.016 0.000 1.068 95 M CA 2.493 57.788 55.300 -0.010 0.000 1.109 95 M CB -1.028 31.567 32.600 -0.008 0.000 1.342 95 M HN 0.332 nan 8.290 nan 0.000 0.405 96 T N 0.489 115.030 114.554 -0.021 0.000 2.699 96 T HA -0.198 4.152 4.350 0.000 0.000 0.268 96 T C 1.674 176.349 174.700 -0.042 0.000 1.036 96 T CA 2.033 64.115 62.100 -0.030 0.000 1.147 96 T CB -0.362 68.488 68.868 -0.031 0.000 0.862 96 T HN 0.565 nan 8.240 nan 0.000 0.446 97 E N 0.238 120.412 120.200 -0.043 0.000 2.107 97 E HA 0.017 4.367 4.350 0.000 0.000 0.191 97 E C 2.231 178.804 176.600 -0.046 0.000 0.982 97 E CA 0.652 57.017 56.400 -0.058 0.000 0.809 97 E CB -0.201 29.468 29.700 -0.050 0.000 0.756 97 E HN 0.469 nan 8.360 nan 0.000 0.459 98 I N 0.768 121.326 120.570 -0.020 0.000 2.226 98 I HA -0.287 3.883 4.170 0.000 0.000 0.245 98 I C 2.665 178.778 176.117 -0.006 0.000 1.100 98 I CA 0.911 62.212 61.300 0.000 0.000 1.374 98 I CB -0.251 37.757 38.000 0.014 0.000 1.057 98 I HN 0.083 nan 8.210 nan 0.000 0.413 99 S N 0.651 116.341 115.700 -0.016 0.000 2.356 99 S HA -0.236 4.234 4.470 0.000 0.000 0.223 99 S C 2.271 176.851 174.600 -0.034 0.000 1.032 99 S CA 1.496 59.685 58.200 -0.018 0.000 1.005 99 S CB -0.233 62.955 63.200 -0.020 0.000 0.867 99 S HN 0.328 nan 8.310 nan 0.000 0.449 100 R N 0.087 120.551 120.500 -0.059 0.000 2.073 100 R HA -0.048 4.292 4.340 0.000 0.000 0.234 100 R C 2.135 178.376 176.300 -0.100 0.000 1.134 100 R CA 1.896 57.941 56.100 -0.091 0.000 0.952 100 R CB -0.515 29.704 30.300 -0.134 0.000 0.850 100 R HN 0.397 nan 8.270 nan 0.000 0.433 101 V N 0.898 120.755 119.914 -0.095 0.000 2.379 101 V HA -0.208 3.912 4.120 0.000 0.000 0.245 101 V C 2.430 178.513 176.094 -0.019 0.000 1.044 101 V CA 1.933 64.184 62.300 -0.082 0.000 1.036 101 V CB -0.224 31.560 31.823 -0.066 0.000 0.664 101 V HN 0.601 nan 8.190 nan 0.000 0.453 102 S N 0.658 116.361 115.700 0.004 0.000 2.402 102 S HA -0.258 4.212 4.470 0.000 0.000 0.229 102 S C 2.098 176.710 174.600 0.020 0.000 1.021 102 S CA 1.567 59.786 58.200 0.031 0.000 0.974 102 S CB -0.498 62.725 63.200 0.038 0.000 0.800 102 S HN 0.577 nan 8.310 nan 0.000 0.484 103 R N 1.416 121.915 120.500 -0.003 0.000 2.075 103 R HA 0.048 4.388 4.340 0.000 0.000 0.232 103 R C 2.491 178.788 176.300 -0.005 0.000 1.126 103 R CA 1.238 57.335 56.100 -0.005 0.000 0.963 103 R CB -0.797 29.492 30.300 -0.018 0.000 0.858 103 R HN 0.511 nan 8.270 nan 0.000 0.435 104 A N 1.117 123.923 122.820 -0.024 0.000 1.902 104 A HA -0.163 4.157 4.320 0.000 0.000 0.217 104 A C 2.036 179.625 177.584 0.010 0.000 1.181 104 A CA 1.212 53.232 52.037 -0.029 0.000 0.623 104 A CB -0.607 18.347 19.000 -0.077 0.000 0.818 104 A HN 0.384 nan 8.150 nan 0.000 0.443 105 L N 0.006 121.250 121.223 0.034 0.000 2.046 105 L HA -0.139 4.201 4.340 0.000 0.000 0.208 105 L C 2.346 179.279 176.870 0.105 0.000 1.077 105 L CA 2.667 57.569 54.840 0.102 0.000 0.747 105 L CB -0.492 41.653 42.059 0.143 0.000 0.896 105 L HN 0.475 nan 8.230 nan 0.000 0.432 106 K N -0.547 119.893 120.400 0.068 0.000 2.057 106 K HA -0.212 4.108 4.320 0.000 0.000 0.207 106 K C 1.935 178.562 176.600 0.044 0.000 1.049 106 K CA 1.811 58.130 56.287 0.053 0.000 0.931 106 K CB -0.134 32.387 32.500 0.035 0.000 0.714 106 K HN 0.482 nan 8.250 nan 0.000 0.440 107 E N 0.354 120.576 120.200 0.035 0.000 2.051 107 E HA -0.195 4.155 4.350 0.000 0.000 0.192 107 E C 2.061 178.686 176.600 0.043 0.000 0.991 107 E CA 1.566 57.982 56.400 0.028 0.000 0.799 107 E CB -0.097 29.612 29.700 0.015 0.000 0.748 107 E HN 0.360 nan 8.360 nan 0.000 0.449 108 I N 0.823 121.431 120.570 0.064 0.000 2.286 108 I HA -0.204 3.966 4.170 0.000 0.000 0.245 108 I C 2.674 178.858 176.117 0.112 0.000 1.104 108 I CA 1.495 62.851 61.300 0.093 0.000 1.397 108 I CB -0.209 37.862 38.000 0.119 0.000 1.072 108 I HN 0.206 nan 8.210 nan 0.000 0.417 109 T N -2.591 112.036 114.554 0.121 0.000 3.067 109 T HA 0.041 4.391 4.350 0.000 0.000 0.257 109 T C 0.919 175.646 174.700 0.045 0.000 1.105 109 T CA -0.112 62.046 62.100 0.097 0.000 1.104 109 T CB -0.225 68.709 68.868 0.109 0.000 0.925 109 T HN 0.216 nan 8.240 nan 0.000 0.498 110 K N 1.129 121.551 120.400 0.037 0.000 3.156 110 K HA -0.171 4.149 4.320 0.000 0.000 0.266 110 K C 0.571 177.167 176.600 -0.007 0.000 0.966 110 K CA 0.190 56.484 56.287 0.012 0.000 0.719 110 K CB -3.031 29.471 32.500 0.003 0.000 1.333 110 K HN 0.842 nan 8.250 nan 0.000 0.468 111 C N -1.674 117.627 119.300 0.002 0.000 2.649 111 C HA 0.207 4.667 4.460 0.000 0.000 0.377 111 C C 1.794 176.758 174.990 -0.043 0.000 1.321 111 C CA -0.742 58.262 59.018 -0.023 0.000 2.368 111 C CB 0.888 28.631 27.740 0.005 0.000 2.597 111 C HN 0.424 nan 8.230 nan 0.000 0.678 112 D N 0.504 120.846 120.400 -0.097 0.000 2.149 112 D HA 0.029 4.669 4.640 0.000 0.000 0.201 112 D C 0.332 176.625 176.300 -0.012 0.000 0.972 112 D CA 1.710 55.646 54.000 -0.106 0.000 0.835 112 D CB 0.069 40.701 40.800 -0.279 0.000 0.966 112 D HN 0.641 nan 8.370 nan 0.000 0.476 113 K N -0.102 120.316 120.400 0.030 0.000 2.561 113 K HA 0.330 4.650 4.320 0.000 0.000 0.254 113 K C -1.645 175.000 176.600 0.075 0.000 0.942 113 K CA -0.330 56.014 56.287 0.096 0.000 0.818 113 K CB 1.373 34.010 32.500 0.228 0.000 1.306 113 K HN -0.200 nan 8.250 nan 0.000 0.435 114 L N 3.172 124.427 121.223 0.053 0.000 2.375 114 L HA 0.485 4.825 4.340 0.000 0.000 0.271 114 L C 0.025 176.909 176.870 0.023 0.000 1.107 114 L CA -0.402 54.461 54.840 0.039 0.000 0.806 114 L CB 1.083 43.169 42.059 0.045 0.000 1.146 114 L HN 0.609 nan 8.230 nan 0.000 0.447 115 N N 3.246 121.942 118.700 -0.008 0.000 2.354 115 N HA 0.612 5.352 4.740 0.000 0.000 0.287 115 N C -1.300 174.251 175.510 0.069 0.000 1.016 115 N CA -0.569 52.474 53.050 -0.012 0.000 0.871 115 N CB 2.138 40.531 38.487 -0.157 0.000 1.299 115 N HN 0.365 nan 8.380 nan 0.000 0.482 116 I N 2.028 122.668 120.570 0.116 0.000 2.499 116 I HA 0.652 4.822 4.170 0.000 0.000 0.288 116 I C -0.801 175.414 176.117 0.164 0.000 1.048 116 I CA -0.566 60.825 61.300 0.150 0.000 1.062 116 I CB 1.868 39.926 38.000 0.097 0.000 1.238 116 I HN 0.512 nan 8.210 nan 0.000 0.426 117 A N 4.668 127.615 122.820 0.212 0.000 2.566 117 A HA 0.864 5.184 4.320 0.000 0.000 0.297 117 A C -1.361 176.272 177.584 0.081 0.000 1.059 117 A CA -0.571 51.528 52.037 0.103 0.000 0.691 117 A CB 1.692 20.691 19.000 -0.002 0.000 1.282 117 A HN 0.773 nan 8.150 nan 0.000 0.401 118 A N 2.182 124.981 122.820 -0.035 0.000 2.277 118 A HA 0.674 4.995 4.320 0.000 0.000 0.318 118 A C 0.139 177.619 177.584 -0.173 0.000 1.339 118 A CA -0.384 51.588 52.037 -0.109 0.000 0.875 118 A CB -0.152 18.797 19.000 -0.085 0.000 1.158 118 A HN 0.849 nan 8.150 nan 0.000 0.514 119 L N 2.545 123.619 121.223 -0.248 0.000 2.738 119 L HA 0.459 4.799 4.340 0.000 0.000 0.178 119 L C 1.731 178.481 176.870 -0.199 0.000 1.281 119 L CA 0.430 55.106 54.840 -0.274 0.000 0.864 119 L CB -0.408 41.374 42.059 -0.462 0.000 1.224 119 L HN 0.992 nan 8.230 nan 0.000 0.520 120 G N 1.044 109.734 108.800 -0.183 0.000 2.198 120 G HA2 -0.248 3.712 3.960 0.000 0.000 0.257 120 G HA3 -0.248 3.712 3.960 0.000 0.000 0.257 120 G C 0.469 175.350 174.900 -0.031 0.000 1.042 120 G CA 0.525 45.580 45.100 -0.076 0.000 0.791 120 G HN 0.333 nan 8.290 nan 0.000 0.502 121 N N -0.537 118.138 118.700 -0.042 0.000 2.331 121 N HA 0.050 4.791 4.740 0.000 0.000 0.180 121 N C 2.226 177.734 175.510 -0.004 0.000 1.019 121 N CA 1.412 54.444 53.050 -0.030 0.000 0.881 121 N CB -0.037 38.425 38.487 -0.042 0.000 0.972 121 N HN 0.602 nan 8.380 nan 0.000 0.435 122 L N -0.649 120.581 121.223 0.012 0.000 2.547 122 L HA 0.229 4.569 4.340 0.000 0.000 0.218 122 L C 0.107 176.970 176.870 -0.012 0.000 1.048 122 L CA 0.171 55.021 54.840 0.015 0.000 0.859 122 L CB 0.600 42.679 42.059 0.034 0.000 1.128 122 L HN -0.220 nan 8.230 nan 0.000 0.483 123 V N 2.217 122.118 119.914 -0.022 0.000 2.328 123 V HA 0.208 4.328 4.120 0.000 0.000 0.278 123 V C -1.330 174.711 176.094 -0.088 0.000 1.021 123 V CA -1.028 61.164 62.300 -0.180 0.000 0.838 123 V CB 1.332 32.997 31.823 -0.263 0.000 0.999 123 V HN 0.015 nan 8.190 nan 0.000 0.447 124 P HA -0.151 nan 4.420 nan 0.000 0.218 124 P C 0.627 177.953 177.300 0.043 0.000 1.149 124 P CA 0.635 63.735 63.100 -0.001 0.000 0.817 124 P CB 0.416 32.136 31.700 0.034 0.000 0.785 125 Q N 0.523 120.344 119.800 0.034 0.000 2.271 125 Q HA 0.123 4.463 4.340 0.000 0.000 0.273 125 Q C -0.237 175.899 176.000 0.227 0.000 1.051 125 Q CA -0.616 55.269 55.803 0.136 0.000 0.901 125 Q CB 0.082 28.907 28.738 0.145 0.000 1.174 125 Q HN -0.072 nan 8.270 nan 0.000 0.385 126 L N 7.303 128.634 121.223 0.179 0.000 2.628 126 L HA -0.010 4.330 4.340 0.000 0.000 0.274 126 L C -0.886 176.111 176.870 0.211 0.000 1.209 126 L CA 1.028 55.948 54.840 0.133 0.000 0.930 126 L CB -0.031 42.078 42.059 0.085 0.000 1.183 126 L HN 0.694 nan 8.230 nan 0.000 0.492 127 H N 3.376 122.451 119.070 0.009 0.000 2.954 127 H HA 0.516 5.072 4.556 0.000 0.000 0.361 127 H C -1.584 173.717 175.328 -0.045 0.000 1.122 127 H CA -1.138 54.899 56.048 -0.018 0.000 1.217 127 H CB 0.707 30.440 29.762 -0.049 0.000 1.776 127 H HN 0.335 nan 8.280 nan 0.000 0.533 128 V N 4.226 124.153 119.914 0.022 0.000 2.347 128 V HA 0.147 4.267 4.120 0.000 0.000 0.280 128 V C 0.389 176.545 176.094 0.104 0.000 1.021 128 V CA -0.648 61.669 62.300 0.028 0.000 0.847 128 V CB 0.779 32.637 31.823 0.059 0.000 0.990 128 V HN 0.746 nan 8.190 nan 0.000 0.444 129 H N 5.474 124.700 119.070 0.260 0.000 2.764 129 H HA 0.414 4.970 4.556 0.000 0.000 0.341 129 H C -0.476 175.030 175.328 0.296 0.000 1.072 129 H CA 0.292 56.599 56.048 0.432 0.000 1.444 129 H CB 1.371 31.498 29.762 0.608 0.000 1.458 129 H HN 0.465 nan 8.280 nan 0.000 0.572 130 I N 5.392 126.208 120.570 0.410 0.000 2.468 130 I HA 0.269 4.439 4.170 0.000 0.000 0.284 130 I C -0.324 175.940 176.117 0.245 0.000 1.038 130 I CA -0.185 61.270 61.300 0.260 0.000 1.083 130 I CB 1.194 39.313 38.000 0.198 0.000 1.223 130 I HN 0.294 nan 8.210 nan 0.000 0.443 131 I N 5.002 125.627 120.570 0.092 0.000 2.498 131 I HA 0.593 4.763 4.170 0.000 0.000 0.290 131 I C 0.173 176.283 176.117 -0.012 0.000 1.032 131 I CA -0.797 60.481 61.300 -0.036 0.000 1.073 131 I CB 2.185 39.916 38.000 -0.448 0.000 1.251 131 I HN 0.544 nan 8.210 nan 0.000 0.426 132 A N 6.754 129.608 122.820 0.056 0.000 2.309 132 A HA 0.703 5.023 4.320 0.000 0.000 0.290 132 A C -0.282 177.318 177.584 0.026 0.000 1.206 132 A CA -0.537 51.534 52.037 0.057 0.000 0.850 132 A CB 0.292 19.353 19.000 0.101 0.000 1.118 132 A HN 0.598 nan 8.150 nan 0.000 0.523 133 R N 1.924 122.437 120.500 0.023 0.000 2.664 133 R HA 0.650 4.990 4.340 0.000 0.000 0.286 133 R C -0.543 175.725 176.300 -0.054 0.000 0.967 133 R CA -0.436 55.698 56.100 0.058 0.000 0.933 133 R CB 1.648 32.081 30.300 0.221 0.000 1.146 133 R HN 0.857 nan 8.270 nan 0.000 0.468 134 R N -0.531 119.880 120.500 -0.148 0.000 2.725 134 R HA 0.242 4.582 4.340 0.000 0.000 0.277 134 R C 0.986 176.831 176.300 -0.759 0.000 0.987 134 R CA -0.520 55.348 56.100 -0.386 0.000 0.901 134 R CB 1.815 31.998 30.300 -0.196 0.000 1.207 134 R HN 0.760 nan 8.270 nan 0.000 0.463 135 T N -2.058 111.852 114.554 -1.074 0.000 2.881 135 T HA -0.114 4.236 4.350 0.000 0.000 0.270 135 T C 1.626 175.970 174.700 -0.594 0.000 1.068 135 T CA 1.354 62.593 62.100 -1.436 0.000 1.131 135 T CB -0.092 68.254 68.868 -0.870 0.000 0.871 135 T HN 0.782 nan 8.240 nan 0.000 0.479 136 G N 2.060 110.666 108.800 -0.324 0.000 2.985 136 G HA2 0.169 4.129 3.960 0.000 0.000 0.209 136 G HA3 0.169 4.129 3.960 0.000 0.000 0.209 136 G C 0.192 175.071 174.900 -0.035 0.000 1.165 136 G CA 0.077 45.100 45.100 -0.127 0.000 0.776 136 G HN 0.757 nan 8.290 nan 0.000 0.541 137 D N -0.246 120.158 120.400 0.007 0.000 2.371 137 D HA 0.417 5.057 4.640 0.000 0.000 0.242 137 D C 1.596 178.007 176.300 0.185 0.000 1.218 137 D CA 0.027 54.097 54.000 0.116 0.000 0.945 137 D CB 1.002 41.938 40.800 0.226 0.000 1.137 137 D HN -0.064 nan 8.370 nan 0.000 0.464 138 A N 0.827 123.750 122.820 0.171 0.000 2.019 138 A HA 0.102 4.422 4.320 0.000 0.000 0.219 138 A C 2.013 179.704 177.584 0.178 0.000 1.164 138 A CA 1.966 54.077 52.037 0.124 0.000 0.644 138 A CB -0.901 18.109 19.000 0.016 0.000 0.805 138 A HN 0.732 nan 8.150 nan 0.000 0.449 139 A N -2.556 120.420 122.820 0.260 0.000 2.288 139 A HA 0.235 4.555 4.320 0.000 0.000 0.216 139 A C 0.755 178.382 177.584 0.073 0.000 1.199 139 A CA -0.468 51.637 52.037 0.113 0.000 0.891 139 A CB -0.329 18.667 19.000 -0.007 0.000 0.923 139 A HN 0.655 nan 8.150 nan 0.000 0.500 140 W N 2.743 124.027 121.300 -0.027 0.000 2.343 140 W HA 0.083 4.744 4.660 0.001 0.000 0.337 140 W C -2.033 174.461 176.519 -0.042 0.000 1.320 140 W CA -0.295 57.018 57.345 -0.054 0.000 1.290 140 W CB 0.736 30.176 29.460 -0.033 0.000 1.206 140 W HN 0.194 nan 8.180 nan 0.000 0.565 141 P HA 0.121 nan 4.420 nan 0.000 0.261 141 P C -0.081 176.785 177.300 -0.725 0.000 1.352 141 P CA 0.227 62.532 63.100 -1.326 0.000 0.891 141 P CB 0.193 31.206 31.700 -1.144 0.000 1.383 142 R N 1.285 121.546 120.500 -0.399 0.000 2.641 142 R HA 0.297 4.637 4.340 0.000 0.000 0.269 142 R C -2.101 173.996 176.300 -0.339 0.000 1.074 142 R CA -1.583 54.344 56.100 -0.289 0.000 1.133 142 R CB -0.811 29.385 30.300 -0.173 0.000 1.029 142 R HN 0.073 nan 8.270 nan 0.000 0.488 143 P HA -0.104 nan 4.420 nan 0.000 0.267 143 P C 0.829 177.803 177.300 -0.542 0.000 1.200 143 P CA 0.002 62.858 63.100 -0.408 0.000 0.772 143 P CB 0.533 32.185 31.700 -0.079 0.000 0.855 144 V N -0.583 118.696 119.914 -1.059 0.000 2.667 144 V HA -0.009 4.111 4.120 0.000 0.000 0.252 144 V C 0.434 176.205 176.094 -0.539 0.000 1.065 144 V CA 0.514 62.220 62.300 -0.991 0.000 1.083 144 V CB -1.021 29.789 31.823 -1.688 0.000 0.692 144 V HN 0.365 nan 8.190 nan 0.000 0.468 145 W N 1.806 122.985 121.300 -0.201 0.000 2.469 145 W HA 0.490 5.150 4.660 0.000 0.000 0.321 145 W C 1.407 177.941 176.519 0.025 0.000 1.415 145 W CA 0.866 58.188 57.345 -0.038 0.000 1.308 145 W CB -0.315 29.103 29.460 -0.070 0.000 1.368 145 W HN 0.539 nan 8.180 nan 0.000 0.546 146 G N 1.151 110.113 108.800 0.269 0.000 2.184 146 G HA2 -0.345 3.615 3.960 0.000 0.000 0.264 146 G HA3 -0.345 3.615 3.960 0.000 0.000 0.264 146 G C 0.684 175.659 174.900 0.126 0.000 0.975 146 G CA 0.236 45.449 45.100 0.187 0.000 0.642 146 G HN 0.397 nan 8.290 nan 0.000 0.536 147 V N 0.554 120.531 119.914 0.104 0.000 2.273 147 V HA 0.227 4.347 4.120 0.000 0.000 0.242 147 V C 1.714 177.861 176.094 0.089 0.000 1.035 147 V CA 1.999 64.343 62.300 0.073 0.000 1.013 147 V CB -0.257 31.588 31.823 0.036 0.000 0.652 147 V HN 0.428 nan 8.190 nan 0.000 0.452 148 M N -0.102 119.573 119.600 0.125 0.000 2.578 148 M HA 0.382 4.862 4.480 0.000 0.000 0.321 148 M C -0.175 176.186 176.300 0.102 0.000 1.182 148 M CA -0.514 54.847 55.300 0.101 0.000 0.965 148 M CB 1.032 33.688 32.600 0.094 0.000 1.694 148 M HN 0.247 nan 8.290 nan 0.000 0.461 149 Q N 2.592 122.429 119.800 0.062 0.000 2.286 149 Q HA 0.109 4.449 4.340 0.000 0.000 0.290 149 Q C -2.166 173.857 176.000 0.038 0.000 1.049 149 Q CA -1.027 54.806 55.803 0.049 0.000 0.923 149 Q CB 0.381 29.134 28.738 0.025 0.000 1.183 149 Q HN 0.244 nan 8.270 nan 0.000 0.383 150 P HA -0.033 nan 4.420 nan 0.000 0.266 150 P C -0.992 176.279 177.300 -0.048 0.000 1.195 150 P CA 0.431 63.537 63.100 0.010 0.000 0.768 150 P CB 0.440 32.143 31.700 0.005 0.000 0.838 151 L N 1.862 123.021 121.223 -0.106 0.000 2.322 151 L HA 0.556 4.896 4.340 0.000 0.000 0.279 151 L C 0.658 177.416 176.870 -0.185 0.000 1.036 151 L CA -1.083 53.676 54.840 -0.134 0.000 0.807 151 L CB 1.439 43.399 42.059 -0.164 0.000 1.226 151 L HN 0.384 nan 8.230 nan 0.000 0.433 152 A N 2.612 125.357 122.820 -0.125 0.000 2.401 152 A HA 0.247 4.567 4.320 0.000 0.000 0.259 152 A C -0.168 177.347 177.584 -0.114 0.000 1.103 152 A CA -0.372 51.603 52.037 -0.103 0.000 0.789 152 A CB -0.016 18.966 19.000 -0.031 0.000 1.035 152 A HN 0.661 nan 8.150 nan 0.000 0.491 153 H N 1.021 120.085 119.070 -0.009 0.000 2.732 153 H HA 0.061 4.617 4.556 0.000 0.000 0.351 153 H C -0.289 175.039 175.328 -0.001 0.000 1.090 153 H CA 0.406 56.450 56.048 -0.006 0.000 1.431 153 H CB 0.841 30.611 29.762 0.013 0.000 1.447 153 H HN 0.865 nan 8.280 nan 0.000 0.582 154 D N 0.941 121.421 120.400 0.133 0.000 2.425 154 D HA 0.152 4.792 4.640 0.000 0.000 0.247 154 D C 0.971 177.322 176.300 0.085 0.000 1.147 154 D CA 0.022 54.071 54.000 0.081 0.000 0.879 154 D CB 0.868 41.699 40.800 0.052 0.000 1.179 154 D HN 0.564 nan 8.370 nan 0.000 0.456 155 A N 2.959 125.814 122.820 0.060 0.000 1.933 155 A HA -0.155 4.165 4.320 0.000 0.000 0.218 155 A C 2.071 179.675 177.584 0.034 0.000 1.175 155 A CA 1.800 53.864 52.037 0.044 0.000 0.628 155 A CB -0.666 18.354 19.000 0.033 0.000 0.814 155 A HN 0.701 nan 8.150 nan 0.000 0.444 156 T N -0.115 114.461 114.554 0.036 0.000 2.770 156 T HA -0.106 4.244 4.350 0.000 0.000 0.263 156 T C 1.764 176.492 174.700 0.046 0.000 1.039 156 T CA 1.518 63.639 62.100 0.034 0.000 1.142 156 T CB -0.253 68.632 68.868 0.029 0.000 0.868 156 T HN 0.652 nan 8.240 nan 0.000 0.435 157 E N 0.408 120.639 120.200 0.052 0.000 2.051 157 E HA -0.095 4.255 4.350 0.000 0.000 0.192 157 E C 2.326 178.980 176.600 0.089 0.000 0.991 157 E CA 0.926 57.364 56.400 0.064 0.000 0.799 157 E CB -0.314 29.419 29.700 0.055 0.000 0.748 157 E HN 0.169 nan 8.360 nan 0.000 0.449 158 V N 1.084 121.032 119.914 0.056 0.000 2.427 158 V HA -0.263 3.857 4.120 0.000 0.000 0.248 158 V C 2.384 178.523 176.094 0.075 0.000 1.051 158 V CA 2.177 64.486 62.300 0.015 0.000 1.048 158 V CB -0.070 31.574 31.823 -0.298 0.000 0.666 158 V HN 0.239 nan 8.190 nan 0.000 0.456 159 Q N 0.624 120.451 119.800 0.045 0.000 2.124 159 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 159 Q C 1.808 177.843 176.000 0.058 0.000 0.977 159 Q CA 2.654 58.479 55.803 0.038 0.000 0.850 159 Q CB -0.609 28.143 28.738 0.023 0.000 0.901 159 Q HN 0.798 nan 8.270 nan 0.000 0.429 160 N N -1.058 117.692 118.700 0.083 0.000 2.188 160 N HA -0.111 4.629 4.740 0.000 0.000 0.184 160 N C 1.387 176.980 175.510 0.137 0.000 1.018 160 N CA 0.858 53.962 53.050 0.091 0.000 0.858 160 N CB -0.238 38.301 38.487 0.087 0.000 0.989 160 N HN 0.240 nan 8.380 nan 0.000 0.426 161 F N 2.270 122.228 119.950 0.014 0.000 2.102 161 F HA -0.087 4.440 4.527 -0.000 0.000 0.298 161 F C 1.952 177.773 175.800 0.035 0.000 1.105 161 F CA 1.166 59.182 58.000 0.026 0.000 1.239 161 F CB -0.405 38.609 39.000 0.024 0.000 0.991 161 F HN -0.063 nan 8.300 nan 0.000 0.474 162 I N 0.218 120.743 120.570 -0.074 0.000 2.163 162 I HA -0.361 3.809 4.170 0.000 0.000 0.243 162 I C 2.702 178.766 176.117 -0.087 0.000 1.085 162 I CA 1.702 62.913 61.300 -0.148 0.000 1.347 162 I CB -0.790 37.186 38.000 -0.041 0.000 1.044 162 I HN 0.323 nan 8.210 nan 0.000 0.408 163 S N 1.284 116.967 115.700 -0.028 0.000 2.368 163 S HA -0.152 4.318 4.470 0.000 0.000 0.225 163 S C 2.239 176.837 174.600 -0.003 0.000 1.030 163 S CA 0.891 59.088 58.200 -0.004 0.000 0.999 163 S CB -0.660 62.546 63.200 0.010 0.000 0.844 163 S HN 0.413 nan 8.310 nan 0.000 0.459 164 A N 1.956 124.766 122.820 -0.017 0.000 1.902 164 A HA 0.147 4.468 4.320 0.000 0.000 0.217 164 A C 2.333 179.888 177.584 -0.049 0.000 1.181 164 A CA 1.361 53.390 52.037 -0.013 0.000 0.623 164 A CB -0.862 18.150 19.000 0.019 0.000 0.818 164 A HN 0.530 nan 8.150 nan 0.000 0.443 165 L N -1.208 119.930 121.223 -0.142 0.000 2.017 165 L HA -0.188 4.152 4.340 0.000 0.000 0.208 165 L C 2.883 179.760 176.870 0.011 0.000 1.073 165 L CA 1.545 56.299 54.840 -0.143 0.000 0.745 165 L CB -0.407 41.476 42.059 -0.294 0.000 0.894 165 L HN 0.339 nan 8.230 nan 0.000 0.432 166 R N -0.498 120.069 120.500 0.111 0.000 2.096 166 R HA -0.132 4.208 4.340 0.000 0.000 0.235 166 R C 2.435 178.879 176.300 0.239 0.000 1.127 166 R CA 1.216 57.514 56.100 0.329 0.000 0.968 166 R CB -0.201 30.214 30.300 0.192 0.000 0.861 166 R HN 0.322 nan 8.270 nan 0.000 0.440 167 R N 0.305 120.867 120.500 0.104 0.000 2.096 167 R HA -0.072 4.268 4.340 0.000 0.000 0.235 167 R C 2.085 178.410 176.300 0.042 0.000 1.127 167 R CA 1.000 57.142 56.100 0.071 0.000 0.968 167 R CB -0.027 30.297 30.300 0.039 0.000 0.861 167 R HN 0.065 nan 8.270 nan 0.000 0.440 168 K N 0.521 120.923 120.400 0.004 0.000 2.076 168 K HA -0.012 4.308 4.320 0.000 0.000 0.204 168 K C 2.110 178.651 176.600 -0.099 0.000 1.051 168 K CA 1.058 57.321 56.287 -0.040 0.000 0.949 168 K CB -0.038 32.430 32.500 -0.053 0.000 0.726 168 K HN 0.208 nan 8.250 nan 0.000 0.443 169 I N -0.966 119.501 120.570 -0.171 0.000 2.400 169 I HA -0.116 4.054 4.170 0.000 0.000 0.248 169 I C 0.599 176.424 176.117 -0.486 0.000 1.109 169 I CA 0.570 61.593 61.300 -0.461 0.000 1.425 169 I CB 0.137 37.616 38.000 -0.868 0.000 1.094 169 I HN 0.050 nan 8.210 nan 0.000 0.425 170 W N 1.673 122.958 121.300 -0.026 0.000 2.475 170 W HA 0.383 5.043 4.660 -0.000 0.000 0.320 170 W C -0.546 175.961 176.519 -0.019 0.000 1.022 170 W CA -1.005 56.327 57.345 -0.022 0.000 1.240 170 W CB 1.219 30.665 29.460 -0.024 0.000 1.328 170 W HN -0.163 nan 8.180 nan 0.000 0.439 171 L N 0.000 121.323 121.223 0.167 0.000 2.949 171 L HA 0.000 4.340 4.340 0.000 0.000 0.249 171 L CA 0.000 54.898 54.840 0.096 0.000 0.813 171 L CB 0.000 42.092 42.059 0.055 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502