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 3lte_1_R DATA FIRST_RESID 67 DATA SEQUENCE SKRILVVDDD QAMAAAIERV LKRDHWQVEI AHNGFDAGIK LSTFEPAIMT DATA SEQUENCE LDLSMPKLDG LDVIRSLRQN KVANQPKILV VSGLDKAKLQ QAVTEGADDY DATA SEQUENCE LEKPFDNDAL LDRIHDLV 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 67 S HA 0.000 nan 4.470 nan 0.000 0.327 67 S C 0.000 174.654 174.600 0.091 0.000 1.055 67 S CA 0.000 58.207 58.200 0.012 0.000 1.107 67 S CB 0.000 63.185 63.200 -0.026 0.000 0.593 68 K N 3.054 123.501 120.400 0.079 0.000 2.576 68 K HA 0.261 4.581 4.320 -0.000 0.000 0.209 68 K C 0.013 176.814 176.600 0.335 0.000 1.049 68 K CA -0.165 56.261 56.287 0.232 0.000 1.140 68 K CB 0.209 32.667 32.500 -0.070 0.000 0.871 68 K HN 0.482 nan 8.250 nan 0.000 0.479 69 R N 0.898 121.465 120.500 0.112 0.000 2.254 69 R HA 0.463 4.803 4.340 -0.000 0.000 0.318 69 R C -0.088 176.230 176.300 0.031 0.000 1.031 69 R CA -0.180 55.890 56.100 -0.050 0.000 0.905 69 R CB 0.893 30.803 30.300 -0.649 0.000 1.050 69 R HN 0.007 nan 8.270 nan 0.000 0.456 70 I N 4.126 124.824 120.570 0.213 0.000 2.466 70 I HA 0.207 4.377 4.170 -0.000 0.000 0.289 70 I C -0.994 175.286 176.117 0.272 0.000 1.026 70 I CA -1.134 60.247 61.300 0.136 0.000 1.078 70 I CB 2.005 39.997 38.000 -0.014 0.000 1.249 70 I HN 0.311 nan 8.210 nan 0.000 0.429 71 L N 8.398 129.738 121.223 0.194 0.000 2.264 71 L HA 0.493 4.833 4.340 -0.000 0.000 0.289 71 L C -0.680 176.216 176.870 0.043 0.000 1.044 71 L CA -0.197 54.736 54.840 0.154 0.000 0.807 71 L CB 1.368 43.528 42.059 0.168 0.000 1.192 71 L HN 0.320 nan 8.230 nan 0.000 0.425 72 V N 6.376 126.298 119.914 0.012 0.000 2.364 72 V HA 0.385 4.505 4.120 -0.000 0.000 0.272 72 V C -0.154 175.935 176.094 -0.009 0.000 1.036 72 V CA -0.581 61.717 62.300 -0.003 0.000 0.880 72 V CB 1.343 33.167 31.823 0.002 0.000 0.991 72 V HN 0.537 nan 8.190 nan 0.000 0.460 73 V N 4.457 124.374 119.914 0.006 0.000 2.357 73 V HA 0.658 4.778 4.120 -0.000 0.000 0.284 73 V C -0.544 175.577 176.094 0.046 0.000 1.018 73 V CA -0.221 62.088 62.300 0.015 0.000 0.841 73 V CB 1.506 33.337 31.823 0.013 0.000 0.991 73 V HN 0.947 nan 8.190 nan 0.000 0.437 74 D N 2.716 123.163 120.400 0.078 0.000 2.746 74 D HA 0.095 4.735 4.640 -0.000 0.000 0.211 74 D C 0.306 176.705 176.300 0.164 0.000 1.242 74 D CA -0.320 53.741 54.000 0.103 0.000 0.790 74 D CB 2.035 42.894 40.800 0.099 0.000 1.744 74 D HN 0.639 nan 8.370 nan 0.000 0.520 75 D N 1.279 121.745 120.400 0.109 0.000 2.277 75 D HA -0.135 4.505 4.640 -0.000 0.000 0.208 75 D C 0.200 176.502 176.300 0.004 0.000 0.962 75 D CA 0.116 54.164 54.000 0.080 0.000 0.865 75 D CB 0.315 41.143 40.800 0.045 0.000 0.939 75 D HN 0.249 nan 8.370 nan 0.000 0.510 76 D N 1.408 121.824 120.400 0.026 0.000 2.402 76 D HA -0.004 4.636 4.640 -0.000 0.000 0.235 76 D C 1.165 177.462 176.300 -0.004 0.000 1.226 76 D CA -0.055 53.941 54.000 -0.006 0.000 0.918 76 D CB 1.048 41.854 40.800 0.010 0.000 1.043 76 D HN 0.144 nan 8.370 nan 0.000 0.506 77 Q N 2.349 122.092 119.800 -0.095 0.000 2.096 77 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 77 Q C 1.837 177.841 176.000 0.008 0.000 0.982 77 Q CA 1.710 57.459 55.803 -0.090 0.000 0.850 77 Q CB 0.016 28.611 28.738 -0.238 0.000 0.901 77 Q HN 0.618 nan 8.270 nan 0.000 0.422 78 A N 0.807 123.618 122.820 -0.015 0.000 1.898 78 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 78 A C 2.057 179.644 177.584 0.005 0.000 1.181 78 A CA 1.574 53.607 52.037 -0.005 0.000 0.620 78 A CB -0.458 18.529 19.000 -0.020 0.000 0.819 78 A HN 0.332 nan 8.150 nan 0.000 0.442 79 M N 0.383 119.986 119.600 0.005 0.000 2.086 79 M HA -0.032 4.448 4.480 -0.000 0.000 0.261 79 M C 2.127 178.458 176.300 0.051 0.000 1.067 79 M CA 1.830 57.137 55.300 0.011 0.000 1.116 79 M CB -0.659 31.949 32.600 0.013 0.000 1.348 79 M HN 0.360 nan 8.290 nan 0.000 0.407 80 A N -0.412 122.453 122.820 0.074 0.000 1.933 80 A HA 0.089 4.409 4.320 -0.000 0.000 0.218 80 A C 2.339 179.966 177.584 0.071 0.000 1.175 80 A CA 1.872 53.962 52.037 0.088 0.000 0.628 80 A CB -1.358 17.720 19.000 0.129 0.000 0.814 80 A HN 0.646 nan 8.150 nan 0.000 0.444 81 A N -0.323 122.537 122.820 0.067 0.000 1.969 81 A HA 0.241 4.561 4.320 -0.000 0.000 0.218 81 A C 2.412 180.018 177.584 0.037 0.000 1.169 81 A CA 1.789 53.855 52.037 0.049 0.000 0.635 81 A CB -0.746 18.279 19.000 0.042 0.000 0.810 81 A HN 0.928 nan 8.150 nan 0.000 0.445 82 A N 0.088 122.928 122.820 0.033 0.000 1.872 82 A HA 0.010 4.330 4.320 -0.000 0.000 0.214 82 A C 2.073 179.690 177.584 0.054 0.000 1.187 82 A CA 1.286 53.339 52.037 0.027 0.000 0.614 82 A CB -0.558 18.441 19.000 -0.001 0.000 0.826 82 A HN 0.456 nan 8.150 nan 0.000 0.442 83 I N -0.340 120.279 120.570 0.080 0.000 2.127 83 I HA -0.324 3.846 4.170 -0.000 0.000 0.241 83 I C 2.569 178.717 176.117 0.052 0.000 1.075 83 I CA 2.017 63.374 61.300 0.096 0.000 1.334 83 I CB -0.411 37.651 38.000 0.105 0.000 1.040 83 I HN 0.560 nan 8.210 nan 0.000 0.405 84 E N 1.253 121.480 120.200 0.045 0.000 2.086 84 E HA -0.330 4.020 4.350 -0.000 0.000 0.200 84 E C 2.396 179.023 176.600 0.046 0.000 1.012 84 E CA 1.704 58.129 56.400 0.041 0.000 0.812 84 E CB -0.130 29.590 29.700 0.033 0.000 0.743 84 E HN 0.290 nan 8.360 nan 0.000 0.453 85 R N -0.001 120.523 120.500 0.040 0.000 2.091 85 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 85 R C 2.310 178.633 176.300 0.037 0.000 1.136 85 R CA 1.658 57.778 56.100 0.034 0.000 0.959 85 R CB -0.199 30.117 30.300 0.026 0.000 0.856 85 R HN 0.154 nan 8.270 nan 0.000 0.437 86 V N 1.330 121.271 119.914 0.045 0.000 2.343 86 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 86 V C 2.341 178.475 176.094 0.067 0.000 1.051 86 V CA 1.701 64.031 62.300 0.049 0.000 1.036 86 V CB -0.360 31.498 31.823 0.058 0.000 0.654 86 V HN 0.332 nan 8.190 nan 0.000 0.451 87 L N -0.688 120.576 121.223 0.068 0.000 2.072 87 L HA -0.143 4.197 4.340 -0.000 0.000 0.205 87 L C 2.559 179.586 176.870 0.262 0.000 1.079 87 L CA 1.567 56.497 54.840 0.151 0.000 0.752 87 L CB -0.673 41.406 42.059 0.034 0.000 0.906 87 L HN 0.235 nan 8.230 nan 0.000 0.436 88 K N 0.019 120.501 120.400 0.136 0.000 2.057 88 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 88 K C 2.277 178.860 176.600 -0.029 0.000 1.049 88 K CA 1.226 57.563 56.287 0.083 0.000 0.931 88 K CB -0.124 32.410 32.500 0.057 0.000 0.714 88 K HN 0.218 nan 8.250 nan 0.000 0.440 89 R N 0.631 121.106 120.500 -0.042 0.000 2.152 89 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 89 R C 1.064 177.174 176.300 -0.317 0.000 1.117 89 R CA 1.223 57.236 56.100 -0.146 0.000 0.981 89 R CB -0.093 30.176 30.300 -0.052 0.000 0.870 89 R HN 0.160 nan 8.270 nan 0.000 0.451 90 D N -0.730 119.611 120.400 -0.098 0.000 2.336 90 D HA -0.023 4.617 4.640 -0.000 0.000 0.228 90 D C -0.556 175.691 176.300 -0.089 0.000 1.120 90 D CA 0.082 54.089 54.000 0.011 0.000 0.839 90 D CB 0.033 41.059 40.800 0.377 0.000 0.932 90 D HN 0.215 nan 8.370 nan 0.000 0.509 91 H N -2.038 117.034 119.070 0.004 0.000 2.886 91 H HA -0.187 4.369 4.556 -0.000 0.000 0.294 91 H C -0.937 174.211 175.328 -0.300 0.000 1.246 91 H CA 0.690 56.656 56.048 -0.136 0.000 1.142 91 H CB -2.281 27.371 29.762 -0.184 0.000 1.358 91 H HN 0.328 nan 8.280 nan 0.000 0.406 92 W N 1.228 122.582 121.300 0.089 0.000 2.512 92 W HA 0.457 5.117 4.660 -0.000 0.000 0.335 92 W C 0.435 177.007 176.519 0.089 0.000 1.088 92 W CA -0.732 56.661 57.345 0.080 0.000 1.236 92 W CB 0.805 30.295 29.460 0.050 0.000 1.307 92 W HN -0.044 nan 8.180 nan 0.000 0.567 93 Q N 2.061 122.060 119.800 0.332 0.000 2.279 93 Q HA 0.397 4.737 4.340 -0.000 0.000 0.256 93 Q C -0.530 175.712 176.000 0.402 0.000 0.937 93 Q CA -0.526 55.461 55.803 0.307 0.000 0.933 93 Q CB 1.364 30.279 28.738 0.296 0.000 1.189 93 Q HN 0.307 nan 8.270 nan 0.000 0.417 94 V N 2.220 122.293 119.914 0.264 0.000 2.555 94 V HA 0.451 4.571 4.120 -0.000 0.000 0.302 94 V C 0.009 176.058 176.094 -0.074 0.000 1.038 94 V CA -0.741 61.660 62.300 0.169 0.000 0.887 94 V CB 2.174 34.055 31.823 0.096 0.000 0.991 94 V HN 0.683 nan 8.190 nan 0.000 0.434 95 E N 2.872 122.944 120.200 -0.213 0.000 2.312 95 E HA 0.671 5.021 4.350 -0.000 0.000 0.267 95 E C -1.444 175.040 176.600 -0.194 0.000 0.894 95 E CA -0.770 55.394 56.400 -0.394 0.000 0.773 95 E CB 2.902 32.081 29.700 -0.868 0.000 1.241 95 E HN 0.533 nan 8.360 nan 0.000 0.432 96 I N 1.420 121.865 120.570 -0.208 0.000 2.530 96 I HA 0.573 4.743 4.170 -0.000 0.000 0.297 96 I C -0.659 175.282 176.117 -0.294 0.000 1.011 96 I CA -0.728 60.448 61.300 -0.207 0.000 1.107 96 I CB 1.923 39.797 38.000 -0.211 0.000 1.285 96 I HN 0.448 nan 8.210 nan 0.000 0.436 97 A N 3.775 126.446 122.820 -0.250 0.000 2.343 97 A HA 0.509 4.829 4.320 -0.000 0.000 0.308 97 A C -0.414 177.072 177.584 -0.163 0.000 1.092 97 A CA -0.468 51.436 52.037 -0.221 0.000 0.751 97 A CB 0.275 19.216 19.000 -0.098 0.000 1.203 97 A HN 0.914 nan 8.150 nan 0.000 0.452 98 H N 1.038 120.116 119.070 0.013 0.000 2.539 98 H HA 0.117 4.673 4.556 -0.000 0.000 0.269 98 H C 0.346 175.691 175.328 0.028 0.000 0.980 98 H CA 0.731 56.790 56.048 0.018 0.000 1.152 98 H CB 0.315 30.087 29.762 0.016 0.000 1.407 98 H HN 0.838 nan 8.280 nan 0.000 0.564 99 N N -2.080 116.695 118.700 0.124 0.000 2.732 99 N HA 0.187 4.927 4.740 -0.000 0.000 0.259 99 N C 0.969 176.532 175.510 0.088 0.000 1.402 99 N CA -0.413 52.702 53.050 0.107 0.000 0.829 99 N CB 0.786 39.347 38.487 0.123 0.000 1.495 99 N HN -0.069 nan 8.380 nan 0.000 0.511 100 G N -0.321 108.537 108.800 0.096 0.000 2.418 100 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 100 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 100 G C 0.825 175.786 174.900 0.102 0.000 1.158 100 G CA 0.464 45.616 45.100 0.086 0.000 0.771 100 G HN 0.511 nan 8.290 nan 0.000 0.545 101 F N 1.432 121.390 119.950 0.013 0.000 2.102 101 F HA -0.052 4.475 4.527 -0.000 0.000 0.298 101 F C 2.342 178.146 175.800 0.007 0.000 1.105 101 F CA 1.773 59.779 58.000 0.010 0.000 1.239 101 F CB 0.074 39.080 39.000 0.011 0.000 0.991 101 F HN 0.062 nan 8.300 nan 0.000 0.474 102 D N 0.334 120.741 120.400 0.011 0.000 2.144 102 D HA -0.155 4.485 4.640 -0.000 0.000 0.199 102 D C 2.316 178.545 176.300 -0.118 0.000 0.984 102 D CA 1.240 55.191 54.000 -0.082 0.000 0.834 102 D CB -0.274 40.528 40.800 0.003 0.000 0.955 102 D HN 0.407 nan 8.370 nan 0.000 0.465 103 A N 0.728 123.507 122.820 -0.069 0.000 1.877 103 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 103 A C 2.378 179.911 177.584 -0.084 0.000 1.186 103 A CA 2.140 54.143 52.037 -0.056 0.000 0.620 103 A CB -1.026 17.963 19.000 -0.018 0.000 0.822 103 A HN 0.309 nan 8.150 nan 0.000 0.443 104 G N -0.318 108.405 108.800 -0.129 0.000 2.408 104 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.217 104 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.217 104 G C 1.373 176.151 174.900 -0.204 0.000 1.150 104 G CA 1.074 46.085 45.100 -0.148 0.000 0.776 104 G HN 0.342 nan 8.290 nan 0.000 0.542 105 I N 0.896 121.265 120.570 -0.336 0.000 2.233 105 I HA -0.030 4.140 4.170 -0.000 0.000 0.243 105 I C 2.556 178.591 176.117 -0.136 0.000 1.093 105 I CA 1.142 62.263 61.300 -0.298 0.000 1.380 105 I CB -0.911 36.823 38.000 -0.444 0.000 1.067 105 I HN 0.158 nan 8.210 nan 0.000 0.413 106 K N 0.388 120.727 120.400 -0.103 0.000 2.211 106 K HA -0.126 4.194 4.320 -0.000 0.000 0.203 106 K C 2.125 178.760 176.600 0.060 0.000 1.050 106 K CA 0.751 57.030 56.287 -0.013 0.000 0.945 106 K CB -0.196 32.284 32.500 -0.034 0.000 0.732 106 K HN 0.184 nan 8.250 nan 0.000 0.451 107 L N 0.677 121.907 121.223 0.011 0.000 2.079 107 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 107 L C 1.813 178.689 176.870 0.011 0.000 1.081 107 L CA 1.431 56.282 54.840 0.018 0.000 0.752 107 L CB -0.045 42.006 42.059 -0.013 0.000 0.896 107 L HN 0.129 nan 8.230 nan 0.000 0.433 108 S N -2.024 113.672 115.700 -0.006 0.000 2.421 108 S HA -0.099 4.371 4.470 -0.000 0.000 0.224 108 S C 1.804 176.415 174.600 0.018 0.000 1.035 108 S CA 1.143 59.340 58.200 -0.006 0.000 0.953 108 S CB -0.256 62.929 63.200 -0.024 0.000 0.810 108 S HN 0.658 nan 8.310 nan 0.000 0.497 109 T N -1.231 113.345 114.554 0.038 0.000 3.054 109 T HA 0.184 4.534 4.350 -0.000 0.000 0.259 109 T C 1.234 176.028 174.700 0.156 0.000 1.092 109 T CA 0.242 62.381 62.100 0.065 0.000 1.121 109 T CB -0.277 68.613 68.868 0.036 0.000 0.912 109 T HN 0.271 nan 8.240 nan 0.000 0.489 110 F N 1.906 121.840 119.950 -0.026 0.000 2.694 110 F HA 0.417 4.944 4.527 -0.000 0.000 0.292 110 F C 0.464 176.261 175.800 -0.007 0.000 1.121 110 F CA -0.936 57.055 58.000 -0.014 0.000 1.352 110 F CB -0.046 38.943 39.000 -0.018 0.000 1.107 110 F HN 0.177 nan 8.300 nan 0.000 0.597 111 E N 1.566 121.743 120.200 -0.039 0.000 2.183 111 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 111 E C -2.312 174.145 176.600 -0.238 0.000 1.364 111 E CA -0.026 56.301 56.400 -0.120 0.000 0.700 111 E CB -1.444 28.198 29.700 -0.097 0.000 1.106 111 E HN 0.251 nan 8.360 nan 0.000 0.347 112 P HA 0.019 nan 4.420 nan 0.000 0.272 112 P C 0.356 177.580 177.300 -0.127 0.000 1.223 112 P CA 0.231 63.181 63.100 -0.249 0.000 0.784 112 P CB 1.242 32.910 31.700 -0.054 0.000 0.923 113 A N 2.796 125.557 122.820 -0.099 0.000 2.021 113 A HA 0.141 4.461 4.320 -0.000 0.000 0.216 113 A C 1.057 178.615 177.584 -0.042 0.000 1.163 113 A CA 0.984 52.996 52.037 -0.042 0.000 0.676 113 A CB -0.481 18.529 19.000 0.016 0.000 0.818 113 A HN 0.559 nan 8.150 nan 0.000 0.453 114 I N -1.089 119.445 120.570 -0.059 0.000 2.619 114 I HA 0.397 4.567 4.170 -0.000 0.000 0.292 114 I C -0.641 175.440 176.117 -0.060 0.000 1.100 114 I CA -0.277 60.973 61.300 -0.083 0.000 1.043 114 I CB 2.234 40.135 38.000 -0.166 0.000 1.239 114 I HN 0.193 nan 8.210 nan 0.000 0.420 115 M N 5.226 124.795 119.600 -0.051 0.000 2.243 115 M HA 0.451 4.931 4.480 -0.000 0.000 0.324 115 M C -0.504 175.766 176.300 -0.051 0.000 1.031 115 M CA -0.394 54.888 55.300 -0.030 0.000 0.949 115 M CB 1.728 34.321 32.600 -0.012 0.000 1.615 115 M HN 0.716 nan 8.290 nan 0.000 0.430 116 T N 3.131 117.655 114.554 -0.050 0.000 2.767 116 T HA 0.564 4.914 4.350 -0.000 0.000 0.288 116 T C -0.938 173.751 174.700 -0.019 0.000 0.963 116 T CA -0.784 61.283 62.100 -0.056 0.000 1.019 116 T CB 1.059 69.881 68.868 -0.076 0.000 0.923 116 T HN 0.597 nan 8.240 nan 0.000 0.468 117 L N 3.176 124.392 121.223 -0.011 0.000 2.342 117 L HA 0.565 4.905 4.340 -0.000 0.000 0.276 117 L C -0.660 176.224 176.870 0.023 0.000 0.997 117 L CA -0.442 54.403 54.840 0.009 0.000 0.838 117 L CB 1.508 43.571 42.059 0.006 0.000 1.224 117 L HN 0.863 nan 8.230 nan 0.000 0.416 118 D N 3.068 123.490 120.400 0.037 0.000 2.350 118 D HA 0.243 4.883 4.640 -0.000 0.000 0.249 118 D C 0.720 177.045 176.300 0.042 0.000 1.119 118 D CA 0.036 54.067 54.000 0.051 0.000 0.886 118 D CB 0.971 41.809 40.800 0.063 0.000 1.195 118 D HN 0.659 nan 8.370 nan 0.000 0.437 119 L N 2.190 123.439 121.223 0.043 0.000 2.628 119 L HA 0.155 4.495 4.340 -0.000 0.000 0.229 119 L C 0.777 177.665 176.870 0.030 0.000 1.137 119 L CA 0.051 54.910 54.840 0.033 0.000 0.909 119 L CB 0.230 42.306 42.059 0.029 0.000 1.137 119 L HN 0.306 nan 8.230 nan 0.000 0.470 120 S N 0.084 115.805 115.700 0.035 0.000 2.651 120 S HA 0.357 4.827 4.470 -0.000 0.000 0.246 120 S C 0.445 175.061 174.600 0.026 0.000 1.039 120 S CA -0.336 57.880 58.200 0.028 0.000 1.013 120 S CB 0.097 63.314 63.200 0.029 0.000 0.861 120 S HN 0.200 nan 8.310 nan 0.000 0.485 121 M N 3.340 122.958 119.600 0.030 0.000 2.143 121 M HA 0.215 4.694 4.480 -0.000 0.000 0.348 121 M C -1.475 174.840 176.300 0.024 0.000 1.375 121 M CA -1.996 53.322 55.300 0.030 0.000 1.124 121 M CB 0.622 33.245 32.600 0.038 0.000 1.669 121 M HN -0.073 nan 8.290 nan 0.000 0.469 122 P HA -0.146 nan 4.420 nan 0.000 0.218 122 P C 0.360 177.670 177.300 0.017 0.000 1.149 122 P CA 1.427 64.536 63.100 0.015 0.000 0.817 122 P CB 0.134 31.841 31.700 0.010 0.000 0.785 123 K N -1.281 119.133 120.400 0.022 0.000 2.372 123 K HA 0.210 4.530 4.320 -0.000 0.000 0.200 123 K C 0.001 176.619 176.600 0.030 0.000 1.022 123 K CA -0.278 56.024 56.287 0.024 0.000 1.125 123 K CB 0.350 32.866 32.500 0.026 0.000 0.855 123 K HN 0.048 nan 8.250 nan 0.000 0.524 124 L N 1.367 122.607 121.223 0.029 0.000 2.441 124 L HA 0.278 4.618 4.340 -0.000 0.000 0.270 124 L C -1.519 175.367 176.870 0.025 0.000 0.973 124 L CA -0.619 54.240 54.840 0.032 0.000 0.842 124 L CB 1.675 43.757 42.059 0.039 0.000 1.239 124 L HN -0.106 nan 8.230 nan 0.000 0.406 125 D N 2.854 123.268 120.400 0.023 0.000 2.313 125 D HA 0.283 4.923 4.640 -0.000 0.000 0.239 125 D C 1.142 177.452 176.300 0.017 0.000 1.142 125 D CA 0.412 54.422 54.000 0.018 0.000 0.847 125 D CB 2.011 42.820 40.800 0.015 0.000 1.082 125 D HN 0.754 nan 8.370 nan 0.000 0.480 126 G N 3.508 112.318 108.800 0.016 0.000 2.450 126 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.220 126 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.220 126 G C 1.407 176.313 174.900 0.010 0.000 1.130 126 G CA 0.314 45.422 45.100 0.014 0.000 0.760 126 G HN 0.486 nan 8.290 nan 0.000 0.557 127 L N 1.029 122.256 121.223 0.008 0.000 2.141 127 L HA 0.021 4.361 4.340 -0.000 0.000 0.209 127 L C 2.276 179.150 176.870 0.007 0.000 1.094 127 L CA 1.304 56.147 54.840 0.005 0.000 0.763 127 L CB -0.582 41.478 42.059 0.002 0.000 0.908 127 L HN 0.099 nan 8.230 nan 0.000 0.437 128 D N -0.941 119.465 120.400 0.011 0.000 2.117 128 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 128 D C 2.401 178.709 176.300 0.014 0.000 0.987 128 D CA 1.040 55.047 54.000 0.013 0.000 0.829 128 D CB -0.104 40.706 40.800 0.017 0.000 0.961 128 D HN 0.120 nan 8.370 nan 0.000 0.460 129 V N 1.037 120.959 119.914 0.014 0.000 2.295 129 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 129 V C 2.486 178.584 176.094 0.007 0.000 1.049 129 V CA 1.173 63.480 62.300 0.011 0.000 1.024 129 V CB -0.352 31.477 31.823 0.011 0.000 0.648 129 V HN 0.166 nan 8.190 nan 0.000 0.447 130 I N -0.693 119.880 120.570 0.005 0.000 2.252 130 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 130 I C 2.747 178.866 176.117 0.003 0.000 1.102 130 I CA 1.467 62.769 61.300 0.003 0.000 1.385 130 I CB -0.433 37.568 38.000 0.002 0.000 1.064 130 I HN 0.159 nan 8.210 nan 0.000 0.414 131 R N 0.240 120.743 120.500 0.004 0.000 2.081 131 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 131 R C 2.521 178.824 176.300 0.006 0.000 1.131 131 R CA 1.608 57.711 56.100 0.004 0.000 0.960 131 R CB -0.340 29.963 30.300 0.005 0.000 0.856 131 R HN 0.288 nan 8.270 nan 0.000 0.436 132 S N 1.261 116.965 115.700 0.007 0.000 2.368 132 S HA -0.094 4.376 4.470 -0.000 0.000 0.225 132 S C 1.982 176.585 174.600 0.005 0.000 1.030 132 S CA 1.058 59.263 58.200 0.008 0.000 0.999 132 S CB -0.167 63.040 63.200 0.012 0.000 0.844 132 S HN 0.214 nan 8.310 nan 0.000 0.459 133 L N 0.717 121.941 121.223 0.002 0.000 2.056 133 L HA -0.053 4.287 4.340 -0.000 0.000 0.207 133 L C 2.733 179.603 176.870 -0.001 0.000 1.078 133 L CA 1.240 56.080 54.840 -0.001 0.000 0.749 133 L CB -0.388 41.669 42.059 -0.003 0.000 0.901 133 L HN 0.217 nan 8.230 nan 0.000 0.433 134 R N -0.303 120.197 120.500 0.000 0.000 2.090 134 R HA -0.155 4.185 4.340 -0.000 0.000 0.228 134 R C 2.349 178.649 176.300 0.001 0.000 1.110 134 R CA 1.120 57.220 56.100 0.000 0.000 0.973 134 R CB 0.080 30.380 30.300 0.000 0.000 0.869 134 R HN 0.227 nan 8.270 nan 0.000 0.440 135 Q N 0.188 119.990 119.800 0.003 0.000 2.083 135 Q HA -0.009 4.331 4.340 -0.000 0.000 0.198 135 Q C 1.262 177.264 176.000 0.004 0.000 0.969 135 Q CA 1.359 57.164 55.803 0.004 0.000 0.838 135 Q CB 0.151 28.893 28.738 0.006 0.000 0.900 135 Q HN 0.288 nan 8.270 nan 0.000 0.436 136 N N 0.473 119.176 118.700 0.004 0.000 2.461 136 N HA -0.032 4.708 4.740 -0.000 0.000 0.188 136 N C -0.631 174.880 175.510 0.002 0.000 1.134 136 N CA 0.296 53.348 53.050 0.004 0.000 0.878 136 N CB 0.441 38.931 38.487 0.005 0.000 0.972 136 N HN 0.042 nan 8.380 nan 0.000 0.456 137 K N 0.158 120.559 120.400 0.001 0.000 3.419 137 K HA -0.122 4.198 4.320 -0.000 0.000 0.272 137 K C -0.697 175.902 176.600 -0.002 0.000 0.973 137 K CA 0.204 56.491 56.287 -0.000 0.000 0.749 137 K CB -2.451 30.049 32.500 0.000 0.000 1.403 137 K HN -0.008 nan 8.250 nan 0.000 0.456 138 V N 0.838 120.750 119.914 -0.003 0.000 2.479 138 V HA 0.218 4.338 4.120 -0.000 0.000 0.281 138 V C 1.431 177.521 176.094 -0.007 0.000 1.031 138 V CA 0.016 62.313 62.300 -0.005 0.000 1.038 138 V CB 1.057 32.876 31.823 -0.007 0.000 0.981 138 V HN 0.531 nan 8.190 nan 0.000 0.478 139 A N 4.201 127.017 122.820 -0.007 0.000 2.445 139 A HA 0.335 4.655 4.320 -0.000 0.000 0.242 139 A C 0.842 178.418 177.584 -0.013 0.000 1.075 139 A CA 0.048 52.080 52.037 -0.009 0.000 0.777 139 A CB -0.629 18.367 19.000 -0.008 0.000 1.013 139 A HN 1.138 nan 8.150 nan 0.000 0.493 140 N N 0.065 118.756 118.700 -0.014 0.000 2.688 140 N HA -0.167 4.573 4.740 -0.000 0.000 0.258 140 N C -0.591 174.907 175.510 -0.021 0.000 1.016 140 N CA 0.809 53.848 53.050 -0.019 0.000 0.747 140 N CB -1.043 37.430 38.487 -0.024 0.000 0.895 140 N HN 0.819 nan 8.380 nan 0.000 0.543 141 Q N 0.723 120.512 119.800 -0.017 0.000 2.332 141 Q HA 0.242 4.582 4.340 -0.000 0.000 0.263 141 Q C -1.729 174.259 176.000 -0.021 0.000 0.979 141 Q CA -1.238 54.555 55.803 -0.017 0.000 0.885 141 Q CB 0.668 29.398 28.738 -0.013 0.000 1.218 141 Q HN 0.271 nan 8.270 nan 0.000 0.405 142 P HA 0.090 nan 4.420 nan 0.000 0.274 142 P C -0.884 176.400 177.300 -0.026 0.000 1.256 142 P CA -0.375 62.708 63.100 -0.029 0.000 0.795 142 P CB 0.802 32.484 31.700 -0.029 0.000 1.038 143 K N 1.118 121.498 120.400 -0.032 0.000 2.326 143 K HA 0.346 4.665 4.320 -0.000 0.000 0.275 143 K C 0.205 176.780 176.600 -0.043 0.000 1.018 143 K CA -0.251 56.016 56.287 -0.035 0.000 0.962 143 K CB 0.352 32.827 32.500 -0.041 0.000 0.953 143 K HN 0.448 nan 8.250 nan 0.000 0.475 144 I N 3.286 123.835 120.570 -0.034 0.000 2.378 144 I HA 0.189 4.359 4.170 -0.000 0.000 0.291 144 I C -0.456 175.637 176.117 -0.039 0.000 0.992 144 I CA -1.038 60.242 61.300 -0.033 0.000 1.154 144 I CB 1.299 39.289 38.000 -0.016 0.000 1.315 144 I HN 0.243 nan 8.210 nan 0.000 0.448 145 L N 8.913 130.101 121.223 -0.059 0.000 2.276 145 L HA 0.481 4.821 4.340 -0.000 0.000 0.286 145 L C -0.214 176.631 176.870 -0.042 0.000 1.024 145 L CA -0.501 54.297 54.840 -0.071 0.000 0.826 145 L CB 1.369 43.344 42.059 -0.139 0.000 1.211 145 L HN 0.430 nan 8.230 nan 0.000 0.422 146 V N 3.556 123.471 119.914 0.002 0.000 2.546 146 V HA 0.545 4.665 4.120 -0.000 0.000 0.284 146 V C -0.072 176.042 176.094 0.033 0.000 1.050 146 V CA -0.627 61.688 62.300 0.024 0.000 0.981 146 V CB 1.258 33.106 31.823 0.042 0.000 0.990 146 V HN 0.452 nan 8.190 nan 0.000 0.474 147 V N 4.624 124.560 119.914 0.037 0.000 2.294 147 V HA 0.365 4.485 4.120 -0.000 0.000 0.272 147 V C 0.635 176.788 176.094 0.098 0.000 1.027 147 V CA 0.118 62.459 62.300 0.067 0.000 0.823 147 V CB 0.881 32.760 31.823 0.094 0.000 1.030 147 V HN 1.104 nan 8.190 nan 0.000 0.457 148 S N 4.143 119.914 115.700 0.118 0.000 2.565 148 S HA 0.656 5.126 4.470 -0.000 0.000 0.276 148 S C 0.696 175.351 174.600 0.091 0.000 1.326 148 S CA 0.309 58.565 58.200 0.094 0.000 1.045 148 S CB 1.195 64.455 63.200 0.101 0.000 0.918 148 S HN 0.888 nan 8.310 nan 0.000 0.505 149 G N 2.879 111.714 108.800 0.058 0.000 3.134 149 G HA2 0.359 4.319 3.960 -0.000 0.000 0.158 149 G HA3 0.359 4.319 3.960 -0.000 0.000 0.158 149 G C 0.740 175.660 174.900 0.033 0.000 1.334 149 G CA -0.489 44.640 45.100 0.048 0.000 1.001 149 G HN 0.660 nan 8.290 nan 0.000 0.600 150 L N -0.142 121.094 121.223 0.022 0.000 2.056 150 L HA 0.067 4.407 4.340 -0.000 0.000 0.207 150 L C 0.886 177.761 176.870 0.007 0.000 1.078 150 L CA 0.627 55.475 54.840 0.014 0.000 0.749 150 L CB -0.086 41.979 42.059 0.009 0.000 0.901 150 L HN 0.253 nan 8.230 nan 0.000 0.433 151 D N 0.123 120.526 120.400 0.005 0.000 2.383 151 D HA 0.009 4.649 4.640 -0.000 0.000 0.245 151 D C 0.860 177.152 176.300 -0.012 0.000 1.263 151 D CA 0.239 54.237 54.000 -0.003 0.000 0.936 151 D CB 1.138 41.937 40.800 -0.002 0.000 1.053 151 D HN -0.126 nan 8.370 nan 0.000 0.507 152 K N 2.237 122.626 120.400 -0.018 0.000 2.217 152 K HA 0.034 4.354 4.320 -0.000 0.000 0.202 152 K C 1.780 178.351 176.600 -0.048 0.000 1.051 152 K CA 0.947 57.212 56.287 -0.036 0.000 0.952 152 K CB 0.093 32.574 32.500 -0.033 0.000 0.736 152 K HN 0.417 nan 8.250 nan 0.000 0.453 153 A N 0.686 123.485 122.820 -0.034 0.000 1.929 153 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 153 A C 1.990 179.554 177.584 -0.034 0.000 1.176 153 A CA 1.532 53.548 52.037 -0.034 0.000 0.628 153 A CB -0.316 18.670 19.000 -0.023 0.000 0.816 153 A HN 0.107 nan 8.150 nan 0.000 0.444 154 K N 0.224 120.608 120.400 -0.026 0.000 2.032 154 K HA -0.080 4.240 4.320 -0.000 0.000 0.209 154 K C 1.824 178.404 176.600 -0.033 0.000 1.048 154 K CA 1.519 57.793 56.287 -0.021 0.000 0.927 154 K CB -0.680 31.814 32.500 -0.010 0.000 0.712 154 K HN 0.445 nan 8.250 nan 0.000 0.441 155 L N 0.413 121.607 121.223 -0.048 0.000 1.971 155 L HA -0.324 4.016 4.340 -0.000 0.000 0.215 155 L C 2.461 179.263 176.870 -0.114 0.000 1.072 155 L CA 2.217 57.007 54.840 -0.083 0.000 0.758 155 L CB -0.510 41.476 42.059 -0.123 0.000 0.889 155 L HN 0.388 nan 8.230 nan 0.000 0.433 156 Q N -0.217 119.514 119.800 -0.116 0.000 2.084 156 Q HA -0.300 4.040 4.340 -0.000 0.000 0.202 156 Q C 2.072 178.031 176.000 -0.068 0.000 0.978 156 Q CA 2.148 57.885 55.803 -0.109 0.000 0.844 156 Q CB -0.278 28.406 28.738 -0.091 0.000 0.898 156 Q HN 0.473 nan 8.270 nan 0.000 0.426 157 Q N -0.401 119.370 119.800 -0.049 0.000 2.096 157 Q HA -0.074 4.266 4.340 -0.000 0.000 0.204 157 Q C 1.869 177.854 176.000 -0.026 0.000 0.982 157 Q CA 2.095 57.879 55.803 -0.031 0.000 0.850 157 Q CB -0.704 28.020 28.738 -0.023 0.000 0.901 157 Q HN 0.476 nan 8.270 nan 0.000 0.422 158 A N -0.774 122.030 122.820 -0.027 0.000 1.902 158 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 158 A C 2.254 179.829 177.584 -0.014 0.000 1.181 158 A CA 1.732 53.759 52.037 -0.016 0.000 0.623 158 A CB -0.837 18.156 19.000 -0.011 0.000 0.818 158 A HN 0.275 nan 8.150 nan 0.000 0.443 159 V N -0.261 119.636 119.914 -0.029 0.000 2.358 159 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 159 V C 2.711 178.797 176.094 -0.013 0.000 1.047 159 V CA 2.408 64.697 62.300 -0.018 0.000 1.035 159 V CB -1.285 30.508 31.823 -0.050 0.000 0.658 159 V HN 0.612 nan 8.190 nan 0.000 0.452 160 T N -0.643 113.897 114.554 -0.022 0.000 2.821 160 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 160 T C 1.860 176.555 174.700 -0.009 0.000 1.046 160 T CA 1.505 63.596 62.100 -0.015 0.000 1.139 160 T CB -0.194 68.662 68.868 -0.019 0.000 0.871 160 T HN 0.424 nan 8.240 nan 0.000 0.454 161 E N 0.452 120.647 120.200 -0.009 0.000 2.268 161 E HA 0.064 4.414 4.350 -0.000 0.000 0.195 161 E C 1.444 178.043 176.600 -0.002 0.000 0.995 161 E CA 0.924 57.321 56.400 -0.005 0.000 0.836 161 E CB -0.222 29.475 29.700 -0.005 0.000 0.763 161 E HN 0.565 nan 8.360 nan 0.000 0.491 162 G N -1.563 107.237 108.800 -0.001 0.000 2.200 162 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.145 162 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.145 162 G C 0.105 175.007 174.900 0.004 0.000 1.021 162 G CA -0.249 44.852 45.100 0.002 0.000 0.720 162 G HN 0.445 nan 8.290 nan 0.000 0.494 163 A N 0.557 123.381 122.820 0.007 0.000 2.520 163 A HA 0.482 4.802 4.320 -0.000 0.000 0.245 163 A C 1.219 178.816 177.584 0.020 0.000 1.072 163 A CA 0.907 52.951 52.037 0.013 0.000 0.761 163 A CB 0.242 19.254 19.000 0.021 0.000 1.004 163 A HN 0.261 nan 8.150 nan 0.000 0.499 164 D N 0.470 120.876 120.400 0.009 0.000 2.183 164 D HA -0.025 4.614 4.640 -0.000 0.000 0.203 164 D C 0.047 176.356 176.300 0.014 0.000 0.969 164 D CA 1.325 55.328 54.000 0.005 0.000 0.842 164 D CB 0.377 41.169 40.800 -0.013 0.000 0.957 164 D HN 0.672 nan 8.370 nan 0.000 0.484 165 D N -1.872 118.540 120.400 0.019 0.000 2.692 165 D HA 0.181 4.821 4.640 -0.000 0.000 0.290 165 D C -1.470 174.881 176.300 0.084 0.000 1.281 165 D CA -0.653 53.365 54.000 0.030 0.000 0.804 165 D CB 1.338 42.092 40.800 -0.078 0.000 1.331 165 D HN -0.044 nan 8.370 nan 0.000 0.432 166 Y N -0.414 119.846 120.300 -0.067 0.000 2.638 166 Y HA 0.815 5.365 4.550 -0.000 0.000 0.339 166 Y C -1.862 173.980 175.900 -0.097 0.000 1.084 166 Y CA -1.210 56.848 58.100 -0.070 0.000 1.068 166 Y CB 1.419 39.855 38.460 -0.041 0.000 1.294 166 Y HN 0.253 nan 8.280 nan 0.000 0.480 167 L N 1.824 123.029 121.223 -0.030 0.000 2.562 167 L HA 0.446 4.786 4.340 -0.000 0.000 0.266 167 L C -1.588 175.324 176.870 0.071 0.000 0.949 167 L CA -0.522 54.222 54.840 -0.161 0.000 0.879 167 L CB 2.307 44.129 42.059 -0.395 0.000 1.278 167 L HN 0.844 nan 8.230 nan 0.000 0.404 168 E N 4.492 124.784 120.200 0.152 0.000 2.200 168 E HA 0.275 4.625 4.350 -0.000 0.000 0.283 168 E C -0.764 176.003 176.600 0.279 0.000 1.015 168 E CA -0.615 55.915 56.400 0.217 0.000 0.819 168 E CB 1.251 31.073 29.700 0.204 0.000 1.081 168 E HN 0.377 nan 8.360 nan 0.000 0.397 169 K N 4.148 124.703 120.400 0.259 0.000 2.350 169 K HA 0.186 4.506 4.320 -0.000 0.000 0.279 169 K C -1.920 174.731 176.600 0.084 0.000 1.027 169 K CA -1.364 55.040 56.287 0.195 0.000 0.969 169 K CB 0.428 33.002 32.500 0.122 0.000 0.954 169 K HN 0.374 nan 8.250 nan 0.000 0.474 170 P HA 0.281 nan 4.420 nan 0.000 0.281 170 P C -1.062 176.240 177.300 0.004 0.000 1.249 170 P CA -0.412 62.630 63.100 -0.098 0.000 0.810 170 P CB 0.489 32.118 31.700 -0.117 0.000 1.008 171 F N -1.507 118.441 119.950 -0.004 0.000 2.613 171 F HA 0.595 5.122 4.527 -0.000 0.000 0.314 171 F C -0.398 175.394 175.800 -0.013 0.000 1.075 171 F CA -1.288 56.705 58.000 -0.012 0.000 0.945 171 F CB 0.819 39.805 39.000 -0.022 0.000 1.310 171 F HN 0.012 nan 8.300 nan 0.000 0.467 172 D N 0.825 121.370 120.400 0.241 0.000 2.354 172 D HA 0.195 4.835 4.640 -0.000 0.000 0.247 172 D C 0.724 177.163 176.300 0.232 0.000 1.138 172 D CA -0.177 53.916 54.000 0.155 0.000 0.958 172 D CB 0.728 41.584 40.800 0.092 0.000 1.144 172 D HN 0.560 nan 8.370 nan 0.000 0.458 173 N N 0.623 119.406 118.700 0.139 0.000 2.166 173 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 173 N C 0.863 176.421 175.510 0.079 0.000 1.019 173 N CA 0.976 54.098 53.050 0.121 0.000 0.856 173 N CB -0.120 38.413 38.487 0.077 0.000 0.993 173 N HN 0.390 nan 8.380 nan 0.000 0.426 174 D N 0.591 121.031 120.400 0.068 0.000 2.117 174 D HA -0.008 4.632 4.640 -0.000 0.000 0.197 174 D C 1.869 178.180 176.300 0.018 0.000 0.987 174 D CA 1.235 55.264 54.000 0.050 0.000 0.829 174 D CB -0.284 40.546 40.800 0.050 0.000 0.961 174 D HN 0.255 nan 8.370 nan 0.000 0.460 175 A N 0.480 123.313 122.820 0.022 0.000 1.902 175 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 175 A C 2.072 179.569 177.584 -0.144 0.000 1.181 175 A CA 1.139 53.155 52.037 -0.035 0.000 0.623 175 A CB -0.812 18.197 19.000 0.015 0.000 0.818 175 A HN 0.274 nan 8.150 nan 0.000 0.443 176 L N -0.132 120.991 121.223 -0.166 0.000 2.012 176 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 176 L C 2.284 178.988 176.870 -0.277 0.000 1.073 176 L CA 1.849 56.498 54.840 -0.320 0.000 0.748 176 L CB -0.577 41.330 42.059 -0.254 0.000 0.891 176 L HN 0.402 nan 8.230 nan 0.000 0.431 177 L N -0.614 120.494 121.223 -0.191 0.000 2.083 177 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 177 L C 2.329 179.028 176.870 -0.285 0.000 1.083 177 L CA 1.287 55.957 54.840 -0.282 0.000 0.752 177 L CB -0.906 41.105 42.059 -0.079 0.000 0.899 177 L HN 0.320 nan 8.230 nan 0.000 0.433 178 D N -0.195 120.155 120.400 -0.085 0.000 2.104 178 D HA -0.162 4.478 4.640 -0.000 0.000 0.194 178 D C 2.375 178.625 176.300 -0.084 0.000 0.994 178 D CA 0.997 54.990 54.000 -0.011 0.000 0.830 178 D CB -0.145 40.645 40.800 -0.016 0.000 0.959 178 D HN 0.118 nan 8.370 nan 0.000 0.452 179 R N 0.445 120.838 120.500 -0.178 0.000 2.073 179 R HA -0.074 4.266 4.340 -0.000 0.000 0.234 179 R C 2.330 178.497 176.300 -0.221 0.000 1.134 179 R CA 0.432 56.405 56.100 -0.211 0.000 0.952 179 R CB -0.870 29.261 30.300 -0.283 0.000 0.850 179 R HN 0.283 nan 8.270 nan 0.000 0.433 180 I N 0.311 120.686 120.570 -0.326 0.000 2.226 180 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 180 I C 2.074 178.030 176.117 -0.268 0.000 1.100 180 I CA 1.555 62.594 61.300 -0.434 0.000 1.374 180 I CB -1.221 36.352 38.000 -0.712 0.000 1.057 180 I HN 0.288 nan 8.210 nan 0.000 0.413 181 H N -0.087 118.951 119.070 -0.054 0.000 2.423 181 H HA -0.132 4.424 4.556 -0.000 0.000 0.297 181 H C 1.761 177.105 175.328 0.026 0.000 1.075 181 H CA 1.062 57.150 56.048 0.067 0.000 1.342 181 H CB 0.078 29.900 29.762 0.099 0.000 1.395 181 H HN 0.257 nan 8.280 nan 0.000 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