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_F DATA FIRST_RESID 63 DATA SEQUENCE SLKQSKRILV VDDDQAMAAA IERVLKRDHW QVEIAHNGFD AGIKLSTFEP DATA SEQUENCE AIMTLDLSMP KLDGLDVIRS LRQNKVANQP KILVVSGLDK AKLQQAVTEG DATA SEQUENCE ADDYLEKPFD NDALLDRIHD LVN 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 63 S HA 0.000 nan 4.470 nan 0.000 0.327 63 S C 0.000 174.625 174.600 0.042 0.000 1.055 63 S CA 0.000 58.238 58.200 0.063 0.000 1.107 63 S CB 0.000 63.249 63.200 0.082 0.000 0.593 64 L N 3.272 124.524 121.223 0.048 0.000 2.466 64 L HA 0.441 4.782 4.340 0.001 0.000 0.257 64 L C 1.071 177.942 176.870 0.001 0.000 1.189 64 L CA -0.725 54.130 54.840 0.025 0.000 0.813 64 L CB 0.311 42.389 42.059 0.031 0.000 1.118 64 L HN 0.654 nan 8.230 nan 0.000 0.471 65 K N 0.933 121.328 120.400 -0.010 0.000 2.561 65 K HA -0.123 4.198 4.320 0.001 0.000 0.280 65 K C 1.254 177.825 176.600 -0.047 0.000 0.975 65 K CA 0.292 56.563 56.287 -0.027 0.000 1.024 65 K CB 0.596 33.079 32.500 -0.029 0.000 0.883 65 K HN 0.663 nan 8.250 nan 0.000 0.496 66 Q N 1.389 121.148 119.800 -0.067 0.000 2.234 66 Q HA -0.165 4.176 4.340 0.001 0.000 0.206 66 Q C 1.257 177.220 176.000 -0.062 0.000 0.980 66 Q CA 1.890 57.626 55.803 -0.113 0.000 0.869 66 Q CB -0.152 28.518 28.738 -0.114 0.000 0.912 66 Q HN 0.653 nan 8.270 nan 0.000 0.436 67 S N 0.102 115.793 115.700 -0.015 0.000 2.547 67 S HA 0.027 4.498 4.470 0.001 0.000 0.235 67 S C 1.072 175.749 174.600 0.128 0.000 0.980 67 S CA 0.288 58.514 58.200 0.044 0.000 0.941 67 S CB 0.185 63.397 63.200 0.021 0.000 0.763 67 S HN 0.196 nan 8.310 nan 0.000 0.532 68 K N 1.165 121.612 120.400 0.079 0.000 2.618 68 K HA 0.337 4.658 4.320 0.001 0.000 0.207 68 K C -0.353 176.453 176.600 0.344 0.000 1.058 68 K CA 0.009 56.369 56.287 0.121 0.000 1.086 68 K CB 0.487 32.910 32.500 -0.127 0.000 0.827 68 K HN 0.412 nan 8.250 nan 0.000 0.481 69 R N 0.757 121.382 120.500 0.209 0.000 2.445 69 R HA 0.549 4.890 4.340 0.001 0.000 0.308 69 R C -0.236 176.134 176.300 0.117 0.000 0.961 69 R CA -0.459 55.671 56.100 0.049 0.000 0.862 69 R CB 1.511 31.456 30.300 -0.591 0.000 1.144 69 R HN -0.022 nan 8.270 nan 0.000 0.447 70 I N 3.772 124.499 120.570 0.262 0.000 2.465 70 I HA 0.255 4.425 4.170 0.001 0.000 0.291 70 I C -0.876 175.413 176.117 0.286 0.000 1.014 70 I CA -1.201 60.182 61.300 0.139 0.000 1.093 70 I CB 2.008 39.971 38.000 -0.062 0.000 1.267 70 I HN 0.287 nan 8.210 nan 0.000 0.431 71 L N 8.009 129.348 121.223 0.193 0.000 2.257 71 L HA 0.454 4.794 4.340 0.001 0.000 0.290 71 L C -0.625 176.260 176.870 0.025 0.000 1.044 71 L CA -0.205 54.720 54.840 0.143 0.000 0.810 71 L CB 1.321 43.473 42.059 0.156 0.000 1.193 71 L HN 0.323 nan 8.230 nan 0.000 0.425 72 V N 6.478 126.385 119.914 -0.012 0.000 2.364 72 V HA 0.354 4.474 4.120 0.001 0.000 0.272 72 V C -0.174 175.893 176.094 -0.044 0.000 1.036 72 V CA -0.551 61.732 62.300 -0.029 0.000 0.880 72 V CB 1.410 33.219 31.823 -0.024 0.000 0.991 72 V HN 0.521 nan 8.190 nan 0.000 0.460 73 V N 4.732 124.632 119.914 -0.023 0.000 2.328 73 V HA 0.620 4.741 4.120 0.001 0.000 0.278 73 V C -0.508 175.595 176.094 0.015 0.000 1.021 73 V CA -0.198 62.092 62.300 -0.018 0.000 0.838 73 V CB 1.401 33.219 31.823 -0.008 0.000 0.999 73 V HN 0.937 nan 8.190 nan 0.000 0.447 74 D N 2.749 123.172 120.400 0.037 0.000 2.812 74 D HA 0.134 4.775 4.640 0.001 0.000 0.210 74 D C 0.213 176.617 176.300 0.175 0.000 1.260 74 D CA -0.342 53.710 54.000 0.086 0.000 0.817 74 D CB 2.226 43.077 40.800 0.084 0.000 1.694 74 D HN 0.589 nan 8.370 nan 0.000 0.530 75 D N 1.155 121.641 120.400 0.143 0.000 2.323 75 D HA -0.097 4.544 4.640 0.001 0.000 0.209 75 D C 0.200 176.544 176.300 0.072 0.000 0.973 75 D CA 0.012 54.098 54.000 0.143 0.000 0.874 75 D CB 0.265 41.108 40.800 0.072 0.000 0.930 75 D HN 0.255 nan 8.370 nan 0.000 0.521 76 D N 1.330 121.774 120.400 0.073 0.000 2.346 76 D HA -0.008 4.632 4.640 0.001 0.000 0.260 76 D C 1.018 177.354 176.300 0.060 0.000 1.252 76 D CA 0.068 54.090 54.000 0.037 0.000 0.895 76 D CB 1.283 42.104 40.800 0.036 0.000 1.097 76 D HN 0.141 nan 8.370 nan 0.000 0.489 77 Q N 2.648 122.449 119.800 0.002 0.000 2.083 77 Q HA -0.103 4.237 4.340 0.001 0.000 0.198 77 Q C 1.856 177.885 176.000 0.048 0.000 0.969 77 Q CA 1.230 57.050 55.803 0.027 0.000 0.838 77 Q CB 0.060 28.739 28.738 -0.098 0.000 0.900 77 Q HN 0.625 nan 8.270 nan 0.000 0.436 78 A N 0.833 123.662 122.820 0.014 0.000 1.930 78 A HA -0.198 4.123 4.320 0.001 0.000 0.217 78 A C 2.037 179.629 177.584 0.014 0.000 1.175 78 A CA 1.447 53.489 52.037 0.009 0.000 0.627 78 A CB -0.391 18.604 19.000 -0.007 0.000 0.815 78 A HN 0.317 nan 8.150 nan 0.000 0.443 79 M N 0.316 119.927 119.600 0.018 0.000 2.099 79 M HA 0.031 4.512 4.480 0.001 0.000 0.262 79 M C 2.160 178.491 176.300 0.053 0.000 1.067 79 M CA 1.733 57.046 55.300 0.021 0.000 1.124 79 M CB -0.735 31.882 32.600 0.028 0.000 1.353 79 M HN 0.348 nan 8.290 nan 0.000 0.410 80 A N -0.104 122.759 122.820 0.072 0.000 1.883 80 A HA -0.015 4.306 4.320 0.001 0.000 0.217 80 A C 2.387 180.005 177.584 0.056 0.000 1.186 80 A CA 2.291 54.371 52.037 0.073 0.000 0.624 80 A CB -1.539 17.521 19.000 0.102 0.000 0.822 80 A HN 0.667 nan 8.150 nan 0.000 0.444 81 A N -0.424 122.431 122.820 0.058 0.000 1.972 81 A HA 0.193 4.513 4.320 0.001 0.000 0.219 81 A C 2.441 180.046 177.584 0.036 0.000 1.169 81 A CA 1.974 54.036 52.037 0.042 0.000 0.635 81 A CB -0.833 18.191 19.000 0.039 0.000 0.810 81 A HN 1.036 nan 8.150 nan 0.000 0.446 82 A N -0.115 122.724 122.820 0.032 0.000 1.929 82 A HA 0.016 4.337 4.320 0.001 0.000 0.216 82 A C 2.076 179.692 177.584 0.053 0.000 1.176 82 A CA 1.314 53.367 52.037 0.026 0.000 0.628 82 A CB -0.516 18.482 19.000 -0.004 0.000 0.816 82 A HN 0.477 nan 8.150 nan 0.000 0.444 83 I N -0.443 120.172 120.570 0.074 0.000 2.142 83 I HA -0.270 3.901 4.170 0.001 0.000 0.240 83 I C 2.550 178.701 176.117 0.057 0.000 1.078 83 I CA 1.814 63.170 61.300 0.093 0.000 1.343 83 I CB -0.363 37.696 38.000 0.098 0.000 1.046 83 I HN 0.543 nan 8.210 nan 0.000 0.405 84 E N 1.379 121.606 120.200 0.045 0.000 2.070 84 E HA -0.315 4.036 4.350 0.001 0.000 0.197 84 E C 2.404 179.039 176.600 0.059 0.000 1.004 84 E CA 1.521 57.947 56.400 0.044 0.000 0.805 84 E CB -0.085 29.632 29.700 0.029 0.000 0.744 84 E HN 0.297 nan 8.360 nan 0.000 0.451 85 R N -0.097 120.435 120.500 0.053 0.000 2.096 85 R HA -0.117 4.223 4.340 0.001 0.000 0.235 85 R C 2.339 178.681 176.300 0.071 0.000 1.127 85 R CA 1.379 57.511 56.100 0.054 0.000 0.968 85 R CB -0.025 30.299 30.300 0.041 0.000 0.861 85 R HN 0.138 nan 8.270 nan 0.000 0.440 86 V N 1.073 121.032 119.914 0.075 0.000 2.379 86 V HA -0.214 3.906 4.120 0.001 0.000 0.245 86 V C 2.229 178.398 176.094 0.126 0.000 1.044 86 V CA 1.493 63.847 62.300 0.090 0.000 1.036 86 V CB -0.301 31.572 31.823 0.084 0.000 0.664 86 V HN 0.312 nan 8.190 nan 0.000 0.453 87 L N -0.627 120.668 121.223 0.119 0.000 2.056 87 L HA -0.149 4.192 4.340 0.001 0.000 0.207 87 L C 2.537 179.604 176.870 0.328 0.000 1.078 87 L CA 1.553 56.514 54.840 0.201 0.000 0.749 87 L CB -0.659 41.439 42.059 0.064 0.000 0.901 87 L HN 0.226 nan 8.230 nan 0.000 0.433 88 K N 0.148 120.667 120.400 0.199 0.000 2.032 88 K HA -0.165 4.156 4.320 0.001 0.000 0.209 88 K C 2.259 178.931 176.600 0.120 0.000 1.048 88 K CA 1.456 57.831 56.287 0.147 0.000 0.927 88 K CB -0.145 32.406 32.500 0.085 0.000 0.712 88 K HN 0.184 nan 8.250 nan 0.000 0.441 89 R N 0.511 121.083 120.500 0.120 0.000 2.152 89 R HA -0.135 4.206 4.340 0.001 0.000 0.232 89 R C 1.123 177.513 176.300 0.151 0.000 1.117 89 R CA 1.329 57.493 56.100 0.107 0.000 0.981 89 R CB -0.146 30.209 30.300 0.093 0.000 0.870 89 R HN 0.211 nan 8.270 nan 0.000 0.451 90 D N -0.997 119.547 120.400 0.240 0.000 2.336 90 D HA -0.037 4.604 4.640 0.001 0.000 0.228 90 D C -0.531 175.904 176.300 0.224 0.000 1.120 90 D CA 0.042 54.228 54.000 0.310 0.000 0.839 90 D CB -0.078 41.009 40.800 0.478 0.000 0.932 90 D HN 0.240 nan 8.370 nan 0.000 0.509 91 H N -2.466 116.615 119.070 0.018 0.000 2.973 91 H HA -0.152 4.405 4.556 0.001 0.000 0.285 91 H C -1.176 173.949 175.328 -0.340 0.000 1.277 91 H CA 0.205 56.158 56.048 -0.159 0.000 1.137 91 H CB -1.488 28.137 29.762 -0.229 0.000 1.326 91 H HN 0.183 nan 8.280 nan 0.000 0.398 92 W N 0.864 122.230 121.300 0.110 0.000 2.627 92 W HA 0.456 5.114 4.660 -0.003 0.000 0.339 92 W C 0.057 176.618 176.519 0.070 0.000 1.058 92 W CA -0.763 56.639 57.345 0.094 0.000 1.223 92 W CB 1.020 30.532 29.460 0.087 0.000 1.389 92 W HN 0.224 nan 8.180 nan 0.000 0.541 93 Q N 1.792 121.787 119.800 0.326 0.000 2.256 93 Q HA 0.537 4.878 4.340 0.001 0.000 0.254 93 Q C -1.193 175.052 176.000 0.409 0.000 0.916 93 Q CA -0.324 55.655 55.803 0.293 0.000 0.932 93 Q CB 1.295 30.198 28.738 0.275 0.000 1.207 93 Q HN 0.422 nan 8.270 nan 0.000 0.426 94 V N 4.045 124.114 119.914 0.258 0.000 2.555 94 V HA 0.422 4.543 4.120 0.001 0.000 0.302 94 V C -0.505 175.529 176.094 -0.099 0.000 1.038 94 V CA -0.691 61.705 62.300 0.160 0.000 0.887 94 V CB 1.881 33.759 31.823 0.092 0.000 0.991 94 V HN 0.814 nan 8.190 nan 0.000 0.434 95 E N 3.775 123.798 120.200 -0.295 0.000 2.256 95 E HA 0.619 4.969 4.350 0.001 0.000 0.267 95 E C -1.317 175.129 176.600 -0.256 0.000 0.892 95 E CA -0.735 55.373 56.400 -0.487 0.000 0.775 95 E CB 3.077 32.136 29.700 -1.068 0.000 1.207 95 E HN 0.503 nan 8.360 nan 0.000 0.420 96 I N 1.568 121.989 120.570 -0.249 0.000 2.404 96 I HA 0.473 4.643 4.170 0.001 0.000 0.293 96 I C -0.406 175.512 176.117 -0.332 0.000 0.992 96 I CA -0.663 60.485 61.300 -0.253 0.000 1.149 96 I CB 1.782 39.629 38.000 -0.254 0.000 1.315 96 I HN 0.435 nan 8.210 nan 0.000 0.446 97 A N 4.825 127.470 122.820 -0.293 0.000 2.343 97 A HA 0.531 4.852 4.320 0.001 0.000 0.316 97 A C -0.083 177.350 177.584 -0.252 0.000 1.104 97 A CA -0.534 51.348 52.037 -0.259 0.000 0.768 97 A CB 0.560 19.488 19.000 -0.119 0.000 1.213 97 A HN 0.808 nan 8.150 nan 0.000 0.456 98 H N 1.124 120.199 119.070 0.008 0.000 2.551 98 H HA 0.101 4.658 4.556 0.002 0.000 0.271 98 H C -0.190 175.153 175.328 0.025 0.000 0.984 98 H CA 0.947 57.003 56.048 0.014 0.000 1.164 98 H CB 0.259 30.028 29.762 0.012 0.000 1.437 98 H HN 0.858 nan 8.280 nan 0.000 0.550 99 N N -2.119 116.650 118.700 0.116 0.000 2.732 99 N HA 0.231 4.972 4.740 0.001 0.000 0.259 99 N C 1.148 176.708 175.510 0.084 0.000 1.402 99 N CA -0.282 52.829 53.050 0.102 0.000 0.829 99 N CB 0.511 39.070 38.487 0.119 0.000 1.495 99 N HN -0.149 nan 8.380 nan 0.000 0.511 100 G N -0.213 108.642 108.800 0.092 0.000 2.421 100 G HA2 -0.252 3.709 3.960 0.001 0.000 0.216 100 G HA3 -0.252 3.709 3.960 0.001 0.000 0.216 100 G C 0.841 175.801 174.900 0.099 0.000 1.171 100 G CA 0.577 45.726 45.100 0.082 0.000 0.775 100 G HN 0.509 nan 8.290 nan 0.000 0.543 101 F N 1.669 121.626 119.950 0.012 0.000 2.102 101 F HA -0.070 4.458 4.527 0.002 0.000 0.298 101 F C 2.345 178.150 175.800 0.008 0.000 1.105 101 F CA 1.845 59.852 58.000 0.011 0.000 1.239 101 F CB 0.058 39.065 39.000 0.011 0.000 0.991 101 F HN 0.064 nan 8.300 nan 0.000 0.474 102 D N 0.473 120.900 120.400 0.045 0.000 2.144 102 D HA -0.169 4.472 4.640 0.001 0.000 0.199 102 D C 2.344 178.578 176.300 -0.110 0.000 0.984 102 D CA 1.347 55.314 54.000 -0.055 0.000 0.834 102 D CB -0.535 40.276 40.800 0.019 0.000 0.955 102 D HN 0.410 nan 8.370 nan 0.000 0.465 103 A N 0.851 123.630 122.820 -0.068 0.000 1.877 103 A HA -0.045 4.276 4.320 0.001 0.000 0.216 103 A C 2.413 179.945 177.584 -0.085 0.000 1.186 103 A CA 2.145 54.146 52.037 -0.059 0.000 0.620 103 A CB -1.123 17.862 19.000 -0.025 0.000 0.822 103 A HN 0.301 nan 8.150 nan 0.000 0.443 104 G N -0.063 108.662 108.800 -0.124 0.000 2.440 104 G HA2 -0.160 3.801 3.960 0.001 0.000 0.218 104 G HA3 -0.160 3.801 3.960 0.001 0.000 0.218 104 G C 1.397 176.173 174.900 -0.205 0.000 1.154 104 G CA 1.177 46.188 45.100 -0.148 0.000 0.767 104 G HN 0.345 nan 8.290 nan 0.000 0.552 105 I N 0.996 121.364 120.570 -0.337 0.000 2.133 105 I HA -0.080 4.091 4.170 0.001 0.000 0.238 105 I C 2.602 178.642 176.117 -0.129 0.000 1.074 105 I CA 1.258 62.382 61.300 -0.293 0.000 1.342 105 I CB -1.043 36.712 38.000 -0.409 0.000 1.053 105 I HN 0.183 nan 8.210 nan 0.000 0.404 106 K N 0.157 120.501 120.400 -0.094 0.000 2.209 106 K HA -0.182 4.139 4.320 0.001 0.000 0.204 106 K C 2.013 178.653 176.600 0.067 0.000 1.048 106 K CA 0.823 57.106 56.287 -0.006 0.000 0.940 106 K CB -0.267 32.215 32.500 -0.030 0.000 0.729 106 K HN 0.091 nan 8.250 nan 0.000 0.451 107 L N 0.940 122.174 121.223 0.017 0.000 2.127 107 L HA -0.224 4.117 4.340 0.001 0.000 0.211 107 L C 2.127 179.007 176.870 0.015 0.000 1.089 107 L CA 1.802 56.656 54.840 0.023 0.000 0.757 107 L CB -0.316 41.738 42.059 -0.010 0.000 0.899 107 L HN 0.176 nan 8.230 nan 0.000 0.434 108 S N -3.661 112.039 115.700 0.000 0.000 2.475 108 S HA -0.047 4.424 4.470 0.001 0.000 0.224 108 S C 1.831 176.444 174.600 0.020 0.000 1.042 108 S CA 0.567 58.766 58.200 -0.001 0.000 0.935 108 S CB -0.655 62.534 63.200 -0.018 0.000 0.801 108 S HN 0.542 nan 8.310 nan 0.000 0.509 109 T N -1.231 113.347 114.554 0.041 0.000 2.978 109 T HA 0.165 4.516 4.350 0.001 0.000 0.262 109 T C 1.377 176.168 174.700 0.151 0.000 1.063 109 T CA 0.375 62.516 62.100 0.068 0.000 1.140 109 T CB -0.507 68.389 68.868 0.046 0.000 0.886 109 T HN 0.260 nan 8.240 nan 0.000 0.470 110 F N 2.057 121.994 119.950 -0.022 0.000 2.530 110 F HA 0.365 4.893 4.527 0.003 0.000 0.292 110 F C 0.612 176.412 175.800 -0.001 0.000 1.109 110 F CA -0.484 57.509 58.000 -0.011 0.000 1.450 110 F CB -0.297 38.694 39.000 -0.015 0.000 1.114 110 F HN 0.229 nan 8.300 nan 0.000 0.560 111 E N 1.208 121.390 120.200 -0.029 0.000 2.230 111 E HA -0.191 4.160 4.350 0.001 0.000 0.206 111 E C -2.339 174.126 176.600 -0.225 0.000 1.309 111 E CA 0.034 56.367 56.400 -0.112 0.000 0.697 111 E CB -1.579 28.063 29.700 -0.097 0.000 1.146 111 E HN 0.266 nan 8.360 nan 0.000 0.363 112 P HA 0.066 nan 4.420 nan 0.000 0.274 112 P C 0.391 177.637 177.300 -0.089 0.000 1.237 112 P CA 0.155 63.133 63.100 -0.202 0.000 0.793 112 P CB 1.327 33.026 31.700 -0.002 0.000 0.977 113 A N 2.754 125.544 122.820 -0.050 0.000 1.970 113 A HA 0.111 4.432 4.320 0.001 0.000 0.216 113 A C 1.145 178.716 177.584 -0.023 0.000 1.170 113 A CA 1.054 53.091 52.037 0.000 0.000 0.645 113 A CB -0.509 18.547 19.000 0.094 0.000 0.816 113 A HN 0.563 nan 8.150 nan 0.000 0.447 114 I N -1.162 119.378 120.570 -0.051 0.000 2.686 114 I HA 0.396 4.567 4.170 0.001 0.000 0.295 114 I C -0.671 175.409 176.117 -0.062 0.000 1.114 114 I CA -0.338 60.906 61.300 -0.093 0.000 1.038 114 I CB 2.251 40.122 38.000 -0.214 0.000 1.238 114 I HN 0.225 nan 8.210 nan 0.000 0.420 115 M N 5.496 125.063 119.600 -0.055 0.000 2.243 115 M HA 0.431 4.912 4.480 0.001 0.000 0.324 115 M C -0.454 175.811 176.300 -0.058 0.000 1.031 115 M CA -0.363 54.916 55.300 -0.035 0.000 0.949 115 M CB 1.647 34.238 32.600 -0.015 0.000 1.615 115 M HN 0.716 nan 8.290 nan 0.000 0.430 116 T N 2.787 117.305 114.554 -0.061 0.000 2.845 116 T HA 0.589 4.940 4.350 0.001 0.000 0.288 116 T C -0.891 173.791 174.700 -0.030 0.000 0.980 116 T CA -0.763 61.299 62.100 -0.063 0.000 1.071 116 T CB 1.269 70.090 68.868 -0.079 0.000 0.941 116 T HN 0.623 nan 8.240 nan 0.000 0.487 117 L N 2.837 124.047 121.223 -0.021 0.000 2.415 117 L HA 0.510 4.850 4.340 0.001 0.000 0.268 117 L C -0.836 176.041 176.870 0.012 0.000 0.984 117 L CA -0.452 54.386 54.840 -0.002 0.000 0.853 117 L CB 1.551 43.608 42.059 -0.003 0.000 1.215 117 L HN 0.898 nan 8.230 nan 0.000 0.419 118 D N 3.264 123.680 120.400 0.026 0.000 2.348 118 D HA 0.206 4.847 4.640 0.001 0.000 0.253 118 D C 0.842 177.163 176.300 0.035 0.000 1.161 118 D CA 0.081 54.105 54.000 0.041 0.000 0.876 118 D CB 0.957 41.790 40.800 0.055 0.000 1.160 118 D HN 0.647 nan 8.370 nan 0.000 0.459 119 L N 2.506 123.750 121.223 0.036 0.000 2.592 119 L HA 0.090 4.431 4.340 0.001 0.000 0.227 119 L C 1.137 178.023 176.870 0.027 0.000 1.127 119 L CA 0.121 54.978 54.840 0.027 0.000 0.884 119 L CB 0.116 42.188 42.059 0.022 0.000 1.065 119 L HN 0.355 nan 8.230 nan 0.000 0.457 120 S N -0.287 115.433 115.700 0.033 0.000 2.572 120 S HA 0.291 4.761 4.470 0.001 0.000 0.228 120 S C 0.709 175.326 174.600 0.027 0.000 0.963 120 S CA -0.231 57.987 58.200 0.029 0.000 0.939 120 S CB 0.053 63.273 63.200 0.033 0.000 0.804 120 S HN 0.230 nan 8.310 nan 0.000 0.480 121 M N 3.326 122.944 119.600 0.030 0.000 2.217 121 M HA 0.146 4.627 4.480 0.001 0.000 0.352 121 M C -1.310 175.005 176.300 0.025 0.000 1.376 121 M CA -1.588 53.731 55.300 0.031 0.000 1.107 121 M CB 0.515 33.137 32.600 0.038 0.000 1.723 121 M HN -0.062 nan 8.290 nan 0.000 0.461 122 P HA -0.099 nan 4.420 nan 0.000 0.223 122 P C 0.433 177.744 177.300 0.018 0.000 1.151 122 P CA 1.360 64.470 63.100 0.017 0.000 0.787 122 P CB 0.244 31.952 31.700 0.013 0.000 0.788 123 K N -1.349 119.065 120.400 0.024 0.000 2.412 123 K HA 0.250 4.570 4.320 0.001 0.000 0.202 123 K C 0.568 177.187 176.600 0.030 0.000 1.102 123 K CA -0.206 56.096 56.287 0.025 0.000 1.027 123 K CB 0.682 33.198 32.500 0.027 0.000 0.931 123 K HN 0.095 nan 8.250 nan 0.000 0.557 124 L N 1.377 122.619 121.223 0.032 0.000 2.341 124 L HA 0.379 4.720 4.340 0.001 0.000 0.278 124 L C -1.495 175.390 176.870 0.025 0.000 1.005 124 L CA -0.661 54.199 54.840 0.033 0.000 0.818 124 L CB 1.482 43.564 42.059 0.038 0.000 1.259 124 L HN -0.138 nan 8.230 nan 0.000 0.418 125 D N 3.042 123.455 120.400 0.022 0.000 2.329 125 D HA 0.283 4.924 4.640 0.001 0.000 0.232 125 D C 1.027 177.336 176.300 0.015 0.000 1.088 125 D CA 0.044 54.054 54.000 0.016 0.000 0.835 125 D CB 2.170 42.978 40.800 0.014 0.000 1.078 125 D HN 0.730 nan 8.370 nan 0.000 0.495 126 G N 3.359 112.166 108.800 0.013 0.000 2.469 126 G HA2 -0.256 3.705 3.960 0.001 0.000 0.220 126 G HA3 -0.256 3.705 3.960 0.001 0.000 0.220 126 G C 1.373 176.277 174.900 0.007 0.000 1.136 126 G CA 0.447 45.553 45.100 0.010 0.000 0.759 126 G HN 0.491 nan 8.290 nan 0.000 0.562 127 L N 1.096 122.323 121.223 0.005 0.000 2.046 127 L HA -0.013 4.328 4.340 0.001 0.000 0.208 127 L C 2.390 179.264 176.870 0.006 0.000 1.077 127 L CA 1.491 56.333 54.840 0.003 0.000 0.747 127 L CB -0.734 41.326 42.059 0.001 0.000 0.896 127 L HN 0.125 nan 8.230 nan 0.000 0.432 128 D N -0.870 119.536 120.400 0.009 0.000 2.123 128 D HA -0.149 4.491 4.640 0.001 0.000 0.196 128 D C 2.392 178.699 176.300 0.012 0.000 0.992 128 D CA 1.179 55.186 54.000 0.012 0.000 0.833 128 D CB -0.210 40.600 40.800 0.017 0.000 0.954 128 D HN 0.136 nan 8.370 nan 0.000 0.455 129 V N 1.330 121.251 119.914 0.011 0.000 2.261 129 V HA -0.232 3.889 4.120 0.001 0.000 0.246 129 V C 2.563 178.659 176.094 0.004 0.000 1.047 129 V CA 1.271 63.576 62.300 0.008 0.000 1.015 129 V CB -0.439 31.389 31.823 0.008 0.000 0.642 129 V HN 0.187 nan 8.190 nan 0.000 0.446 130 I N -0.483 120.089 120.570 0.003 0.000 2.226 130 I HA -0.252 3.918 4.170 0.001 0.000 0.245 130 I C 2.753 178.872 176.117 0.002 0.000 1.100 130 I CA 1.649 62.950 61.300 0.001 0.000 1.374 130 I CB -0.487 37.514 38.000 0.001 0.000 1.057 130 I HN 0.212 nan 8.210 nan 0.000 0.413 131 R N 0.221 120.723 120.500 0.003 0.000 2.092 131 R HA -0.074 4.267 4.340 0.001 0.000 0.231 131 R C 2.534 178.837 176.300 0.005 0.000 1.119 131 R CA 1.396 57.499 56.100 0.004 0.000 0.970 131 R CB -0.280 30.023 30.300 0.005 0.000 0.864 131 R HN 0.230 nan 8.270 nan 0.000 0.440 132 S N 0.936 116.640 115.700 0.007 0.000 2.383 132 S HA -0.086 4.385 4.470 0.001 0.000 0.227 132 S C 1.753 176.355 174.600 0.004 0.000 1.026 132 S CA 0.827 59.031 58.200 0.007 0.000 0.981 132 S CB -0.113 63.093 63.200 0.011 0.000 0.818 132 S HN 0.077 nan 8.310 nan 0.000 0.472 133 L N 1.576 122.800 121.223 0.002 0.000 2.042 133 L HA -0.036 4.305 4.340 0.001 0.000 0.210 133 L C 2.418 179.287 176.870 -0.000 0.000 1.076 133 L CA 1.655 56.494 54.840 -0.001 0.000 0.749 133 L CB -0.583 41.474 42.059 -0.003 0.000 0.893 133 L HN 0.225 nan 8.230 nan 0.000 0.432 134 R N -1.224 119.276 120.500 0.001 0.000 2.062 134 R HA -0.167 4.173 4.340 0.001 0.000 0.226 134 R C 2.316 178.617 176.300 0.002 0.000 1.125 134 R CA 1.245 57.346 56.100 0.001 0.000 0.966 134 R CB -0.131 30.170 30.300 0.001 0.000 0.861 134 R HN 0.286 nan 8.270 nan 0.000 0.433 135 Q N 0.336 120.138 119.800 0.003 0.000 2.124 135 Q HA -0.050 4.291 4.340 0.001 0.000 0.202 135 Q C 1.013 177.016 176.000 0.005 0.000 0.977 135 Q CA 1.635 57.441 55.803 0.004 0.000 0.850 135 Q CB 0.203 28.945 28.738 0.006 0.000 0.901 135 Q HN 0.360 nan 8.270 nan 0.000 0.429 136 N N 0.208 118.910 118.700 0.004 0.000 2.322 136 N HA 0.020 4.761 4.740 0.001 0.000 0.194 136 N C -0.723 174.788 175.510 0.002 0.000 1.126 136 N CA 0.192 53.245 53.050 0.004 0.000 0.845 136 N CB 0.458 38.948 38.487 0.004 0.000 0.976 136 N HN 0.149 nan 8.380 nan 0.000 0.475 137 K N 0.402 120.803 120.400 0.001 0.000 3.278 137 K HA -0.136 4.184 4.320 0.001 0.000 0.270 137 K C -0.630 175.969 176.600 -0.001 0.000 0.955 137 K CA 0.075 56.362 56.287 0.000 0.000 0.723 137 K CB -1.473 31.027 32.500 0.001 0.000 1.382 137 K HN -0.027 nan 8.250 nan 0.000 0.461 138 V N 0.923 120.836 119.914 -0.003 0.000 2.585 138 V HA 0.203 4.323 4.120 0.001 0.000 0.296 138 V C 1.108 177.199 176.094 -0.005 0.000 1.035 138 V CA 0.217 62.514 62.300 -0.005 0.000 1.084 138 V CB 1.104 32.923 31.823 -0.007 0.000 0.953 138 V HN 0.485 nan 8.190 nan 0.000 0.483 139 A N 4.059 126.875 122.820 -0.006 0.000 2.340 139 A HA 0.543 4.863 4.320 0.001 0.000 0.268 139 A C 0.826 178.404 177.584 -0.009 0.000 1.100 139 A CA -0.413 51.620 52.037 -0.007 0.000 0.803 139 A CB -0.302 18.694 19.000 -0.006 0.000 1.043 139 A HN 1.069 nan 8.150 nan 0.000 0.488 140 N N 0.142 118.836 118.700 -0.009 0.000 2.725 140 N HA -0.151 4.590 4.740 0.001 0.000 0.251 140 N C -0.518 174.984 175.510 -0.013 0.000 1.031 140 N CA 1.362 54.404 53.050 -0.012 0.000 0.720 140 N CB -1.342 37.136 38.487 -0.016 0.000 0.930 140 N HN 0.807 nan 8.380 nan 0.000 0.543 141 Q N 0.254 120.048 119.800 -0.011 0.000 2.286 141 Q HA 0.126 4.466 4.340 0.001 0.000 0.290 141 Q C -1.679 174.313 176.000 -0.013 0.000 1.049 141 Q CA -0.728 55.068 55.803 -0.011 0.000 0.923 141 Q CB 0.303 29.036 28.738 -0.008 0.000 1.183 141 Q HN 0.308 nan 8.270 nan 0.000 0.383 142 P HA 0.058 nan 4.420 nan 0.000 0.274 142 P C -0.657 176.630 177.300 -0.022 0.000 1.246 142 P CA -0.274 62.814 63.100 -0.020 0.000 0.795 142 P CB 0.752 32.440 31.700 -0.021 0.000 1.006 143 K N 1.377 121.760 120.400 -0.029 0.000 2.326 143 K HA 0.313 4.634 4.320 0.001 0.000 0.275 143 K C 0.248 176.820 176.600 -0.046 0.000 1.018 143 K CA -0.132 56.134 56.287 -0.035 0.000 0.962 143 K CB 0.313 32.786 32.500 -0.044 0.000 0.953 143 K HN 0.461 nan 8.250 nan 0.000 0.475 144 I N 3.560 124.107 120.570 -0.038 0.000 2.355 144 I HA 0.139 4.310 4.170 0.001 0.000 0.288 144 I C -0.469 175.620 176.117 -0.047 0.000 0.999 144 I CA -1.118 60.159 61.300 -0.038 0.000 1.163 144 I CB 1.210 39.198 38.000 -0.020 0.000 1.316 144 I HN 0.212 nan 8.210 nan 0.000 0.454 145 L N 8.446 129.626 121.223 -0.071 0.000 2.265 145 L HA 0.465 4.806 4.340 0.001 0.000 0.289 145 L C -0.590 176.245 176.870 -0.059 0.000 1.033 145 L CA -0.216 54.571 54.840 -0.087 0.000 0.814 145 L CB 1.429 43.397 42.059 -0.151 0.000 1.203 145 L HN 0.357 nan 8.230 nan 0.000 0.423 146 V N 6.374 126.277 119.914 -0.018 0.000 2.509 146 V HA 0.435 4.555 4.120 0.001 0.000 0.284 146 V C -0.448 175.649 176.094 0.006 0.000 1.047 146 V CA -0.431 61.872 62.300 0.006 0.000 0.952 146 V CB 1.953 33.794 31.823 0.029 0.000 0.988 146 V HN 0.533 nan 8.190 nan 0.000 0.469 147 V N 5.770 125.690 119.914 0.009 0.000 2.328 147 V HA 0.357 4.478 4.120 0.001 0.000 0.278 147 V C 0.375 176.510 176.094 0.067 0.000 1.021 147 V CA -0.318 62.000 62.300 0.030 0.000 0.838 147 V CB 1.340 33.197 31.823 0.057 0.000 0.999 147 V HN 0.873 nan 8.190 nan 0.000 0.447 148 S N 3.933 119.682 115.700 0.082 0.000 2.565 148 S HA 0.627 5.098 4.470 0.001 0.000 0.276 148 S C 0.711 175.356 174.600 0.074 0.000 1.326 148 S CA 0.329 58.569 58.200 0.067 0.000 1.045 148 S CB 1.086 64.325 63.200 0.065 0.000 0.918 148 S HN 0.967 nan 8.310 nan 0.000 0.505 149 G N 2.544 111.373 108.800 0.048 0.000 2.849 149 G HA2 0.401 4.362 3.960 0.001 0.000 0.174 149 G HA3 0.401 4.362 3.960 0.001 0.000 0.174 149 G C 0.461 175.380 174.900 0.031 0.000 1.370 149 G CA -0.554 44.572 45.100 0.043 0.000 1.040 149 G HN 0.627 nan 8.290 nan 0.000 0.582 150 L N -0.070 121.166 121.223 0.021 0.000 2.217 150 L HA 0.139 4.480 4.340 0.001 0.000 0.211 150 L C 0.937 177.811 176.870 0.007 0.000 1.107 150 L CA 0.706 55.554 54.840 0.014 0.000 0.783 150 L CB -0.227 41.838 42.059 0.011 0.000 0.919 150 L HN 0.236 nan 8.230 nan 0.000 0.442 151 D N 0.283 120.686 120.400 0.005 0.000 2.402 151 D HA 0.026 4.666 4.640 0.001 0.000 0.235 151 D C 0.950 177.243 176.300 -0.012 0.000 1.226 151 D CA 0.076 54.075 54.000 -0.003 0.000 0.918 151 D CB 0.651 41.450 40.800 -0.002 0.000 1.043 151 D HN -0.078 nan 8.370 nan 0.000 0.506 152 K N 2.426 122.816 120.400 -0.017 0.000 2.296 152 K HA 0.018 4.339 4.320 0.001 0.000 0.200 152 K C 1.521 178.094 176.600 -0.045 0.000 1.048 152 K CA 0.402 56.669 56.287 -0.034 0.000 0.966 152 K CB -0.023 32.459 32.500 -0.031 0.000 0.754 152 K HN 0.403 nan 8.250 nan 0.000 0.466 153 A N 1.637 124.438 122.820 -0.032 0.000 1.872 153 A HA -0.147 4.174 4.320 0.001 0.000 0.214 153 A C 2.243 179.807 177.584 -0.034 0.000 1.187 153 A CA 1.592 53.610 52.037 -0.032 0.000 0.614 153 A CB -0.306 18.681 19.000 -0.022 0.000 0.826 153 A HN 0.256 nan 8.150 nan 0.000 0.442 154 K N -0.222 120.163 120.400 -0.026 0.000 2.063 154 K HA -0.100 4.221 4.320 0.001 0.000 0.208 154 K C 1.927 178.507 176.600 -0.033 0.000 1.048 154 K CA 1.405 57.679 56.287 -0.022 0.000 0.928 154 K CB -0.333 32.160 32.500 -0.011 0.000 0.713 154 K HN 0.443 nan 8.250 nan 0.000 0.442 155 L N 0.792 121.988 121.223 -0.045 0.000 1.990 155 L HA -0.298 4.043 4.340 0.001 0.000 0.213 155 L C 2.620 179.426 176.870 -0.106 0.000 1.072 155 L CA 1.990 56.787 54.840 -0.073 0.000 0.755 155 L CB -0.460 41.539 42.059 -0.099 0.000 0.889 155 L HN 0.408 nan 8.230 nan 0.000 0.432 156 Q N -0.293 119.439 119.800 -0.112 0.000 2.096 156 Q HA -0.299 4.042 4.340 0.001 0.000 0.204 156 Q C 2.060 178.016 176.000 -0.073 0.000 0.982 156 Q CA 2.081 57.815 55.803 -0.115 0.000 0.850 156 Q CB -0.223 28.458 28.738 -0.095 0.000 0.901 156 Q HN 0.407 nan 8.270 nan 0.000 0.422 157 Q N -0.503 119.267 119.800 -0.051 0.000 2.084 157 Q HA -0.052 4.289 4.340 0.001 0.000 0.202 157 Q C 1.856 177.840 176.000 -0.027 0.000 0.978 157 Q CA 2.031 57.814 55.803 -0.032 0.000 0.844 157 Q CB -0.699 28.025 28.738 -0.023 0.000 0.898 157 Q HN 0.459 nan 8.270 nan 0.000 0.426 158 A N -0.757 122.046 122.820 -0.027 0.000 1.877 158 A HA -0.144 4.177 4.320 0.001 0.000 0.216 158 A C 2.293 179.869 177.584 -0.014 0.000 1.186 158 A CA 1.682 53.709 52.037 -0.016 0.000 0.620 158 A CB -0.947 18.047 19.000 -0.011 0.000 0.822 158 A HN 0.265 nan 8.150 nan 0.000 0.443 159 V N -0.091 119.804 119.914 -0.032 0.000 2.255 159 V HA -0.247 3.874 4.120 0.001 0.000 0.247 159 V C 2.777 178.865 176.094 -0.010 0.000 1.051 159 V CA 2.571 64.859 62.300 -0.020 0.000 1.018 159 V CB -1.232 30.536 31.823 -0.091 0.000 0.641 159 V HN 0.641 nan 8.190 nan 0.000 0.445 160 T N -0.784 113.755 114.554 -0.025 0.000 2.867 160 T HA -0.157 4.194 4.350 0.001 0.000 0.268 160 T C 1.650 176.346 174.700 -0.007 0.000 1.057 160 T CA 1.195 63.286 62.100 -0.015 0.000 1.136 160 T CB -0.230 68.625 68.868 -0.021 0.000 0.874 160 T HN 0.549 nan 8.240 nan 0.000 0.466 161 E N 0.290 120.486 120.200 -0.008 0.000 2.482 161 E HA 0.169 4.520 4.350 0.001 0.000 0.196 161 E C 1.290 177.890 176.600 -0.000 0.000 1.047 161 E CA 0.242 56.639 56.400 -0.004 0.000 0.869 161 E CB 0.113 29.810 29.700 -0.005 0.000 0.836 161 E HN 0.588 nan 8.360 nan 0.000 0.520 162 G N 0.624 109.426 108.800 0.003 0.000 2.174 162 G HA2 -0.117 3.844 3.960 0.001 0.000 0.140 162 G HA3 -0.117 3.844 3.960 0.001 0.000 0.140 162 G C 0.140 175.044 174.900 0.007 0.000 1.031 162 G CA -0.255 44.848 45.100 0.005 0.000 0.728 162 G HN 0.339 nan 8.290 nan 0.000 0.496 163 A N 0.290 123.117 122.820 0.012 0.000 2.477 163 A HA 0.523 4.844 4.320 0.001 0.000 0.246 163 A C 1.167 178.765 177.584 0.024 0.000 1.078 163 A CA 0.772 52.819 52.037 0.016 0.000 0.770 163 A CB 0.312 19.328 19.000 0.026 0.000 1.011 163 A HN 0.228 nan 8.150 nan 0.000 0.494 164 D N 0.087 120.492 120.400 0.008 0.000 2.277 164 D HA 0.014 4.655 4.640 0.001 0.000 0.208 164 D C -0.077 176.223 176.300 0.000 0.000 0.962 164 D CA 1.213 55.213 54.000 0.000 0.000 0.865 164 D CB 0.382 41.170 40.800 -0.019 0.000 0.939 164 D HN 0.646 nan 8.370 nan 0.000 0.510 165 D N -1.710 118.692 120.400 0.003 0.000 2.738 165 D HA 0.164 4.805 4.640 0.001 0.000 0.308 165 D C -1.594 174.731 176.300 0.041 0.000 1.311 165 D CA -0.641 53.345 54.000 -0.023 0.000 0.799 165 D CB 1.148 41.862 40.800 -0.143 0.000 1.332 165 D HN -0.060 nan 8.370 nan 0.000 0.441 166 Y N -0.892 119.358 120.300 -0.084 0.000 2.562 166 Y HA 0.795 5.345 4.550 -0.001 0.000 0.345 166 Y C -1.623 174.200 175.900 -0.129 0.000 1.045 166 Y CA -1.088 56.958 58.100 -0.091 0.000 1.028 166 Y CB 1.414 39.840 38.460 -0.057 0.000 1.297 166 Y HN 0.283 nan 8.280 nan 0.000 0.463 167 L N 2.448 123.655 121.223 -0.027 0.000 2.408 167 L HA 0.490 4.831 4.340 0.001 0.000 0.268 167 L C -1.000 175.901 176.870 0.052 0.000 0.986 167 L CA -0.813 53.939 54.840 -0.146 0.000 0.820 167 L CB 2.589 44.334 42.059 -0.523 0.000 1.303 167 L HN 0.784 nan 8.230 nan 0.000 0.411 168 E N 2.873 123.153 120.200 0.134 0.000 2.175 168 E HA 0.323 4.674 4.350 0.001 0.000 0.278 168 E C -1.054 175.728 176.600 0.302 0.000 0.969 168 E CA -0.781 55.734 56.400 0.192 0.000 0.796 168 E CB 2.093 31.891 29.700 0.164 0.000 1.104 168 E HN 0.315 nan 8.360 nan 0.000 0.395 169 K N 3.532 124.093 120.400 0.268 0.000 2.249 169 K HA 0.261 4.581 4.320 0.001 0.000 0.280 169 K C -2.038 174.620 176.600 0.095 0.000 1.033 169 K CA -1.535 54.882 56.287 0.217 0.000 0.946 169 K CB 0.528 33.113 32.500 0.142 0.000 1.005 169 K HN 0.334 nan 8.250 nan 0.000 0.469 170 P HA 0.252 nan 4.420 nan 0.000 0.282 170 P C -1.124 176.184 177.300 0.013 0.000 1.249 170 P CA -0.437 62.619 63.100 -0.073 0.000 0.806 170 P CB 0.478 32.116 31.700 -0.103 0.000 0.984 171 F N -0.357 119.595 119.950 0.003 0.000 2.611 171 F HA 0.651 5.180 4.527 0.004 0.000 0.324 171 F C -0.125 175.672 175.800 -0.004 0.000 1.061 171 F CA -1.256 56.743 58.000 -0.002 0.000 0.954 171 F CB 0.936 39.930 39.000 -0.009 0.000 1.301 171 F HN 0.231 nan 8.300 nan 0.000 0.482 172 D N -0.292 120.235 120.400 0.211 0.000 2.440 172 D HA 0.243 4.884 4.640 0.001 0.000 0.258 172 D C -0.124 176.300 176.300 0.208 0.000 1.092 172 D CA -0.553 53.518 54.000 0.119 0.000 1.016 172 D CB 0.838 41.678 40.800 0.067 0.000 1.141 172 D HN 0.778 nan 8.370 nan 0.000 0.552 173 N N -0.573 118.200 118.700 0.122 0.000 2.104 173 N HA -0.181 4.560 4.740 0.001 0.000 0.190 173 N C 0.962 176.527 175.510 0.092 0.000 1.024 173 N CA 0.976 54.097 53.050 0.118 0.000 0.853 173 N CB 0.022 38.556 38.487 0.078 0.000 1.008 173 N HN 0.462 nan 8.380 nan 0.000 0.424 174 D N 0.479 120.924 120.400 0.075 0.000 2.224 174 D HA 0.028 4.669 4.640 0.001 0.000 0.205 174 D C 1.801 178.115 176.300 0.024 0.000 0.965 174 D CA 0.295 54.327 54.000 0.054 0.000 0.852 174 D CB 0.033 40.868 40.800 0.058 0.000 0.947 174 D HN 0.223 nan 8.370 nan 0.000 0.494 175 A N 0.692 123.536 122.820 0.039 0.000 1.902 175 A HA -0.155 4.166 4.320 0.001 0.000 0.217 175 A C 2.156 179.675 177.584 -0.109 0.000 1.181 175 A CA 1.024 53.054 52.037 -0.011 0.000 0.623 175 A CB -0.658 18.370 19.000 0.046 0.000 0.818 175 A HN 0.318 nan 8.150 nan 0.000 0.443 176 L N -0.152 121.019 121.223 -0.087 0.000 2.017 176 L HA -0.102 4.239 4.340 0.001 0.000 0.208 176 L C 2.256 178.989 176.870 -0.228 0.000 1.073 176 L CA 1.737 56.451 54.840 -0.210 0.000 0.745 176 L CB -0.555 41.462 42.059 -0.070 0.000 0.894 176 L HN 0.395 nan 8.230 nan 0.000 0.432 177 L N -0.662 120.457 121.223 -0.174 0.000 2.046 177 L HA -0.203 4.138 4.340 0.001 0.000 0.208 177 L C 2.318 178.916 176.870 -0.453 0.000 1.077 177 L CA 1.330 55.970 54.840 -0.333 0.000 0.747 177 L CB -0.889 41.099 42.059 -0.117 0.000 0.896 177 L HN 0.288 nan 8.230 nan 0.000 0.432 178 D N -0.086 120.215 120.400 -0.164 0.000 2.104 178 D HA -0.188 4.453 4.640 0.001 0.000 0.194 178 D C 2.307 178.532 176.300 -0.126 0.000 0.994 178 D CA 1.118 55.078 54.000 -0.067 0.000 0.830 178 D CB -0.099 40.680 40.800 -0.035 0.000 0.959 178 D HN 0.009 nan 8.370 nan 0.000 0.452 179 R N 0.298 120.681 120.500 -0.195 0.000 2.091 179 R HA -0.042 4.298 4.340 0.001 0.000 0.238 179 R C 2.250 178.419 176.300 -0.219 0.000 1.136 179 R CA 0.525 56.493 56.100 -0.220 0.000 0.959 179 R CB -0.675 29.456 30.300 -0.282 0.000 0.856 179 R HN 0.241 nan 8.270 nan 0.000 0.437 180 I N -0.170 120.218 120.570 -0.303 0.000 2.202 180 I HA -0.237 3.933 4.170 0.001 0.000 0.242 180 I C 1.840 177.864 176.117 -0.154 0.000 1.091 180 I CA 1.631 62.726 61.300 -0.342 0.000 1.368 180 I CB -1.113 36.572 38.000 -0.525 0.000 1.058 180 I HN 0.343 nan 8.210 nan 0.000 0.410 181 H N 0.175 119.252 119.070 0.011 0.000 2.389 181 H HA -0.147 4.408 4.556 -0.001 0.000 0.299 181 H C 1.778 177.126 175.328 0.033 0.000 1.081 181 H CA 1.265 57.361 56.048 0.080 0.000 1.345 181 H CB -0.023 29.789 29.762 0.083 0.000 1.393 181 H HN 0.282 nan 8.280 nan 0.000 0.520 182 D N 0.217 120.670 120.400 0.089 0.000 2.178 182 D HA -0.113 4.527 4.640 0.001 0.000 0.201 182 D C 1.739 178.046 176.300 0.012 0.000 0.980 182 D CA 0.438 54.457 54.000 0.031 0.000 0.842 182 D CB 0.001 40.788 40.800 -0.021 0.000 0.948 182 D HN 0.119 nan 8.370 nan 0.000 0.472 183 L N 0.151 121.366 121.223 -0.013 0.000 2.093 183 L HA -0.080 4.260 4.340 0.001 0.000 0.208 183 L C 2.275 179.155 176.870 0.017 0.000 1.085 183 L CA 1.154 55.978 54.840 -0.026 0.000 0.755 183 L CB -0.526 41.484 42.059 -0.082 0.000 0.904 183 L HN 0.120 nan 8.230 nan 0.000 0.435 184 V N -3.694 116.262 119.914 0.070 0.000 3.235 184 V HA 0.105 4.226 4.120 0.001 0.000 0.259 184 V C 1.320 177.462 176.094 0.081 0.000 1.133 184 V CA -0.030 62.336 62.300 0.110 0.000 1.128 184 V CB -0.737 31.224 31.823 0.229 0.000 0.757 184 V HN 0.296 nan 8.190 nan 0.000 0.469 185 N N 0.000 118.742 118.700 0.070 0.000 1.763 185 N HA 0.000 4.741 4.740 0.001 0.000 0.220 185 N CA 0.000 53.077 53.050 0.045 0.000 0.885 185 N CB 0.000 38.513 38.487 0.043 0.000 1.341 185 N HN 0.000 nan 8.380 nan 0.000 0.667