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_W DATA FIRST_RESID 66 DATA SEQUENCE QSKRILVVDD DQAMAAAIER VLKRDHWQVE IAHNGFDAGI KLSTFEPAIM DATA SEQUENCE TLDLSMPKLD GLDVIRSLRQ NKVANQPKIL VVSGLDKAKL QQAVTEGADD DATA SEQUENCE YLEKPFDNDA LLDRIHDLVN 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 66 Q HA 0.000 nan 4.340 nan 0.000 0.214 66 Q C 0.000 175.984 176.000 -0.027 0.000 1.003 66 Q CA 0.000 55.791 55.803 -0.021 0.000 1.022 66 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 67 S N 0.501 116.192 115.700 -0.016 0.000 2.727 67 S HA 0.571 5.041 4.470 -0.000 0.000 0.278 67 S C -0.697 173.925 174.600 0.037 0.000 1.186 67 S CA -0.933 57.252 58.200 -0.024 0.000 0.836 67 S CB 1.329 64.490 63.200 -0.065 0.000 1.186 67 S HN 0.308 nan 8.310 nan 0.000 0.499 68 K N 0.590 121.006 120.400 0.027 0.000 2.493 68 K HA 0.283 4.603 4.320 -0.000 0.000 0.207 68 K C -0.325 176.455 176.600 0.298 0.000 1.033 68 K CA -0.082 56.297 56.287 0.154 0.000 1.161 68 K CB 0.107 32.518 32.500 -0.148 0.000 0.873 68 K HN 0.457 nan 8.250 nan 0.000 0.491 69 R N 1.052 121.606 120.500 0.089 0.000 2.234 69 R HA 0.401 4.741 4.340 -0.000 0.000 0.324 69 R C 0.010 176.325 176.300 0.024 0.000 1.054 69 R CA -0.034 56.030 56.100 -0.060 0.000 0.912 69 R CB 0.768 30.689 30.300 -0.631 0.000 1.030 69 R HN -0.007 nan 8.270 nan 0.000 0.455 70 I N 4.337 125.043 120.570 0.227 0.000 2.436 70 I HA 0.208 4.378 4.170 -0.000 0.000 0.289 70 I C -0.869 175.434 176.117 0.311 0.000 1.010 70 I CA -1.182 60.211 61.300 0.155 0.000 1.098 70 I CB 1.915 39.923 38.000 0.014 0.000 1.266 70 I HN 0.312 nan 8.210 nan 0.000 0.434 71 L N 8.336 129.691 121.223 0.220 0.000 2.272 71 L HA 0.470 4.810 4.340 -0.000 0.000 0.289 71 L C -0.655 176.248 176.870 0.054 0.000 1.032 71 L CA -0.235 54.715 54.840 0.185 0.000 0.810 71 L CB 1.409 43.583 42.059 0.192 0.000 1.205 71 L HN 0.307 nan 8.230 nan 0.000 0.422 72 V N 6.400 126.324 119.914 0.018 0.000 2.350 72 V HA 0.371 4.491 4.120 -0.000 0.000 0.276 72 V C -0.251 175.838 176.094 -0.010 0.000 1.028 72 V CA -0.586 61.713 62.300 -0.001 0.000 0.860 72 V CB 1.477 33.302 31.823 0.003 0.000 0.990 72 V HN 0.511 nan 8.190 nan 0.000 0.453 73 V N 4.575 124.492 119.914 0.005 0.000 2.313 73 V HA 0.581 4.701 4.120 -0.000 0.000 0.278 73 V C -0.542 175.578 176.094 0.043 0.000 1.017 73 V CA -0.210 62.098 62.300 0.014 0.000 0.823 73 V CB 1.292 33.122 31.823 0.011 0.000 1.010 73 V HN 0.903 nan 8.190 nan 0.000 0.443 74 D N 2.713 123.160 120.400 0.078 0.000 2.937 74 D HA 0.169 4.809 4.640 -0.000 0.000 0.215 74 D C 0.373 176.779 176.300 0.176 0.000 1.274 74 D CA -0.357 53.707 54.000 0.107 0.000 0.869 74 D CB 2.429 43.292 40.800 0.105 0.000 1.675 74 D HN 0.587 nan 8.370 nan 0.000 0.538 75 D N 1.202 121.672 120.400 0.116 0.000 2.277 75 D HA -0.126 4.514 4.640 -0.000 0.000 0.208 75 D C 0.144 176.446 176.300 0.003 0.000 0.962 75 D CA 0.073 54.122 54.000 0.083 0.000 0.865 75 D CB 0.298 41.126 40.800 0.045 0.000 0.939 75 D HN 0.237 nan 8.370 nan 0.000 0.510 76 D N 1.304 121.722 120.400 0.030 0.000 2.359 76 D HA 0.005 4.645 4.640 -0.000 0.000 0.250 76 D C 1.001 177.309 176.300 0.013 0.000 1.264 76 D CA 0.012 54.013 54.000 0.003 0.000 0.911 76 D CB 1.169 41.983 40.800 0.024 0.000 1.056 76 D HN 0.184 nan 8.370 nan 0.000 0.499 77 Q N 2.493 122.246 119.800 -0.077 0.000 2.172 77 Q HA -0.081 4.259 4.340 -0.000 0.000 0.200 77 Q C 1.905 177.925 176.000 0.033 0.000 0.964 77 Q CA 1.129 56.904 55.803 -0.048 0.000 0.855 77 Q CB 0.113 28.708 28.738 -0.237 0.000 0.918 77 Q HN 0.567 nan 8.270 nan 0.000 0.444 78 A N 1.001 123.823 122.820 0.003 0.000 1.898 78 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 78 A C 2.071 179.671 177.584 0.026 0.000 1.181 78 A CA 1.490 53.534 52.037 0.012 0.000 0.620 78 A CB -0.412 18.586 19.000 -0.003 0.000 0.819 78 A HN 0.323 nan 8.150 nan 0.000 0.442 79 M N 0.285 119.903 119.600 0.031 0.000 2.132 79 M HA 0.015 4.495 4.480 -0.000 0.000 0.263 79 M C 2.140 178.480 176.300 0.067 0.000 1.065 79 M CA 1.714 57.039 55.300 0.042 0.000 1.122 79 M CB -0.661 31.969 32.600 0.049 0.000 1.365 79 M HN 0.359 nan 8.290 nan 0.000 0.411 80 A N -0.244 122.628 122.820 0.087 0.000 1.902 80 A HA 0.028 4.348 4.320 -0.000 0.000 0.217 80 A C 2.368 179.997 177.584 0.075 0.000 1.181 80 A CA 2.069 54.164 52.037 0.096 0.000 0.623 80 A CB -1.450 17.637 19.000 0.146 0.000 0.818 80 A HN 0.644 nan 8.150 nan 0.000 0.443 81 A N -0.332 122.532 122.820 0.074 0.000 1.933 81 A HA 0.191 4.511 4.320 -0.000 0.000 0.218 81 A C 2.446 180.055 177.584 0.042 0.000 1.175 81 A CA 1.982 54.051 52.037 0.053 0.000 0.628 81 A CB -0.827 18.202 19.000 0.049 0.000 0.814 81 A HN 1.001 nan 8.150 nan 0.000 0.444 82 A N -0.136 122.708 122.820 0.039 0.000 1.897 82 A HA 0.029 4.349 4.320 -0.000 0.000 0.215 82 A C 2.077 179.689 177.584 0.046 0.000 1.181 82 A CA 1.246 53.301 52.037 0.031 0.000 0.620 82 A CB -0.535 18.474 19.000 0.015 0.000 0.821 82 A HN 0.463 nan 8.150 nan 0.000 0.443 83 I N -0.358 120.251 120.570 0.064 0.000 2.163 83 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 83 I C 2.572 178.725 176.117 0.059 0.000 1.085 83 I CA 1.946 63.295 61.300 0.082 0.000 1.347 83 I CB -0.319 37.741 38.000 0.100 0.000 1.044 83 I HN 0.544 nan 8.210 nan 0.000 0.408 84 E N 1.174 121.404 120.200 0.050 0.000 2.058 84 E HA -0.301 4.049 4.350 -0.000 0.000 0.194 84 E C 2.422 179.054 176.600 0.054 0.000 0.997 84 E CA 1.364 57.792 56.400 0.047 0.000 0.801 84 E CB -0.074 29.647 29.700 0.034 0.000 0.746 84 E HN 0.286 nan 8.360 nan 0.000 0.450 85 R N 0.087 120.614 120.500 0.045 0.000 2.091 85 R HA -0.142 4.198 4.340 -0.000 0.000 0.238 85 R C 2.332 178.659 176.300 0.046 0.000 1.136 85 R CA 1.528 57.651 56.100 0.039 0.000 0.959 85 R CB -0.175 30.142 30.300 0.028 0.000 0.856 85 R HN 0.141 nan 8.270 nan 0.000 0.437 86 V N 1.411 121.358 119.914 0.055 0.000 2.295 86 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 86 V C 2.382 178.536 176.094 0.100 0.000 1.049 86 V CA 1.705 64.046 62.300 0.068 0.000 1.024 86 V CB -0.385 31.482 31.823 0.074 0.000 0.648 86 V HN 0.340 nan 8.190 nan 0.000 0.447 87 L N -0.626 120.659 121.223 0.104 0.000 2.056 87 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 87 L C 2.582 179.612 176.870 0.266 0.000 1.078 87 L CA 1.670 56.614 54.840 0.174 0.000 0.749 87 L CB -0.643 41.459 42.059 0.072 0.000 0.901 87 L HN 0.277 nan 8.230 nan 0.000 0.433 88 K N -0.121 120.368 120.400 0.148 0.000 2.097 88 K HA -0.203 4.117 4.320 -0.000 0.000 0.206 88 K C 2.247 178.844 176.600 -0.004 0.000 1.049 88 K CA 1.158 57.503 56.287 0.097 0.000 0.933 88 K CB -0.172 32.365 32.500 0.061 0.000 0.717 88 K HN 0.161 nan 8.250 nan 0.000 0.442 89 R N 1.266 121.756 120.500 -0.017 0.000 2.096 89 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 89 R C 1.101 177.256 176.300 -0.242 0.000 1.127 89 R CA 1.796 57.828 56.100 -0.112 0.000 0.968 89 R CB -0.092 30.187 30.300 -0.035 0.000 0.861 89 R HN 0.029 nan 8.270 nan 0.000 0.440 90 D N -0.278 120.117 120.400 -0.008 0.000 2.344 90 D HA -0.057 4.583 4.640 -0.000 0.000 0.242 90 D C -0.499 175.823 176.300 0.038 0.000 1.159 90 D CA 0.316 54.392 54.000 0.126 0.000 0.859 90 D CB -0.127 40.957 40.800 0.474 0.000 0.925 90 D HN 0.351 nan 8.370 nan 0.000 0.510 91 H N -2.744 116.340 119.070 0.023 0.000 2.992 91 H HA -0.195 4.361 4.556 -0.000 0.000 0.266 91 H C -0.573 174.596 175.328 -0.264 0.000 1.200 91 H CA 0.808 56.777 56.048 -0.132 0.000 1.135 91 H CB -2.155 27.488 29.762 -0.198 0.000 1.282 91 H HN 0.338 nan 8.280 nan 0.000 0.351 92 W N 1.459 122.805 121.300 0.078 0.000 2.283 92 W HA 0.447 5.107 4.660 0.000 0.000 0.341 92 W C 0.925 177.488 176.519 0.072 0.000 1.206 92 W CA -0.457 56.921 57.345 0.055 0.000 1.294 92 W CB 0.627 30.104 29.460 0.028 0.000 1.154 92 W HN 0.085 nan 8.180 nan 0.000 0.613 93 Q N 1.484 121.484 119.800 0.334 0.000 2.314 93 Q HA 0.523 4.863 4.340 -0.000 0.000 0.259 93 Q C -1.410 174.821 176.000 0.385 0.000 0.951 93 Q CA -0.358 55.618 55.803 0.289 0.000 0.909 93 Q CB 1.109 30.004 28.738 0.261 0.000 1.236 93 Q HN 0.394 nan 8.270 nan 0.000 0.444 94 V N 3.871 123.932 119.914 0.246 0.000 2.555 94 V HA 0.474 4.594 4.120 -0.000 0.000 0.302 94 V C -0.490 175.548 176.094 -0.094 0.000 1.038 94 V CA -0.726 61.668 62.300 0.157 0.000 0.887 94 V CB 1.874 33.755 31.823 0.097 0.000 0.991 94 V HN 0.825 nan 8.190 nan 0.000 0.434 95 E N 3.416 123.460 120.200 -0.260 0.000 2.277 95 E HA 0.664 5.014 4.350 -0.000 0.000 0.266 95 E C -1.376 175.095 176.600 -0.216 0.000 0.901 95 E CA -0.812 55.323 56.400 -0.440 0.000 0.782 95 E CB 3.120 32.227 29.700 -0.987 0.000 1.228 95 E HN 0.507 nan 8.360 nan 0.000 0.424 96 I N 1.370 121.808 120.570 -0.220 0.000 2.474 96 I HA 0.496 4.666 4.170 -0.000 0.000 0.294 96 I C -0.636 175.313 176.117 -0.280 0.000 1.005 96 I CA -0.674 60.500 61.300 -0.211 0.000 1.113 96 I CB 1.867 39.734 38.000 -0.222 0.000 1.289 96 I HN 0.459 nan 8.210 nan 0.000 0.436 97 A N 4.458 127.145 122.820 -0.222 0.000 2.319 97 A HA 0.486 4.806 4.320 -0.000 0.000 0.310 97 A C 0.005 177.502 177.584 -0.146 0.000 1.152 97 A CA -0.535 51.386 52.037 -0.194 0.000 0.783 97 A CB 0.375 19.325 19.000 -0.082 0.000 1.184 97 A HN 0.802 nan 8.150 nan 0.000 0.474 98 H N 1.360 120.440 119.070 0.017 0.000 2.548 98 H HA 0.041 4.597 4.556 -0.000 0.000 0.268 98 H C 0.157 175.504 175.328 0.031 0.000 0.975 98 H CA 1.324 57.385 56.048 0.022 0.000 1.195 98 H CB 0.188 29.962 29.762 0.019 0.000 1.397 98 H HN 0.867 nan 8.280 nan 0.000 0.572 99 N N -2.182 116.597 118.700 0.132 0.000 2.774 99 N HA 0.263 5.003 4.740 -0.000 0.000 0.264 99 N C 1.202 176.767 175.510 0.092 0.000 1.415 99 N CA -0.259 52.857 53.050 0.111 0.000 0.815 99 N CB 0.501 39.064 38.487 0.126 0.000 1.514 99 N HN -0.149 nan 8.380 nan 0.000 0.523 100 G N -0.348 108.510 108.800 0.096 0.000 2.418 100 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 100 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 100 G C 0.852 175.811 174.900 0.098 0.000 1.158 100 G CA 0.488 45.638 45.100 0.083 0.000 0.771 100 G HN 0.508 nan 8.290 nan 0.000 0.545 101 F N 1.495 121.453 119.950 0.013 0.000 2.134 101 F HA -0.080 4.447 4.527 -0.000 0.000 0.299 101 F C 2.244 178.049 175.800 0.008 0.000 1.097 101 F CA 1.931 59.938 58.000 0.011 0.000 1.264 101 F CB -0.053 38.954 39.000 0.011 0.000 1.001 101 F HN 0.197 nan 8.300 nan 0.000 0.479 102 D N 0.113 120.545 120.400 0.053 0.000 2.144 102 D HA -0.159 4.481 4.640 -0.000 0.000 0.199 102 D C 2.228 178.461 176.300 -0.112 0.000 0.984 102 D CA 1.338 55.309 54.000 -0.048 0.000 0.834 102 D CB -0.283 40.534 40.800 0.029 0.000 0.955 102 D HN 0.329 nan 8.370 nan 0.000 0.465 103 A N -0.110 122.670 122.820 -0.066 0.000 1.930 103 A HA 0.044 4.364 4.320 -0.000 0.000 0.217 103 A C 2.327 179.863 177.584 -0.080 0.000 1.175 103 A CA 1.915 53.920 52.037 -0.053 0.000 0.627 103 A CB -1.121 17.868 19.000 -0.018 0.000 0.815 103 A HN 0.342 nan 8.150 nan 0.000 0.443 104 G N 0.086 108.806 108.800 -0.133 0.000 2.404 104 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.215 104 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.215 104 G C 1.394 176.171 174.900 -0.204 0.000 1.174 104 G CA 1.076 46.083 45.100 -0.156 0.000 0.780 104 G HN 0.321 nan 8.290 nan 0.000 0.537 105 I N 1.140 121.501 120.570 -0.348 0.000 2.127 105 I HA -0.126 4.044 4.170 -0.000 0.000 0.241 105 I C 2.588 178.628 176.117 -0.128 0.000 1.075 105 I CA 1.314 62.438 61.300 -0.293 0.000 1.334 105 I CB -1.016 36.744 38.000 -0.399 0.000 1.040 105 I HN 0.164 nan 8.210 nan 0.000 0.405 106 K N 0.286 120.631 120.400 -0.092 0.000 2.209 106 K HA -0.135 4.185 4.320 -0.000 0.000 0.204 106 K C 2.164 178.808 176.600 0.073 0.000 1.048 106 K CA 0.756 57.051 56.287 0.012 0.000 0.940 106 K CB -0.204 32.298 32.500 0.004 0.000 0.729 106 K HN 0.227 nan 8.250 nan 0.000 0.451 107 L N 0.477 121.706 121.223 0.010 0.000 2.043 107 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 107 L C 2.067 178.937 176.870 -0.000 0.000 1.075 107 L CA 1.746 56.589 54.840 0.006 0.000 0.752 107 L CB -0.206 41.839 42.059 -0.023 0.000 0.891 107 L HN 0.242 nan 8.230 nan 0.000 0.432 108 S N -3.708 111.986 115.700 -0.010 0.000 2.492 108 S HA -0.019 4.451 4.470 -0.000 0.000 0.218 108 S C 1.762 176.370 174.600 0.013 0.000 1.016 108 S CA 0.515 58.710 58.200 -0.008 0.000 0.916 108 S CB 0.226 63.414 63.200 -0.020 0.000 0.791 108 S HN 0.237 nan 8.310 nan 0.000 0.513 109 T N 1.356 115.929 114.554 0.033 0.000 2.857 109 T HA 0.177 4.527 4.350 -0.000 0.000 0.266 109 T C 0.963 175.753 174.700 0.151 0.000 1.048 109 T CA 1.004 63.142 62.100 0.063 0.000 1.139 109 T CB -0.243 68.647 68.868 0.035 0.000 0.874 109 T HN 0.473 nan 8.240 nan 0.000 0.455 110 F N 1.050 120.982 119.950 -0.030 0.000 2.740 110 F HA 0.386 4.913 4.527 -0.000 0.000 0.304 110 F C 0.397 176.189 175.800 -0.013 0.000 1.098 110 F CA -0.421 57.567 58.000 -0.019 0.000 1.258 110 F CB 0.328 39.314 39.000 -0.023 0.000 1.061 110 F HN 0.033 nan 8.300 nan 0.000 0.598 111 E N 2.137 122.285 120.200 -0.086 0.000 2.197 111 E HA -0.191 4.159 4.350 -0.000 0.000 0.184 111 E C -2.335 174.078 176.600 -0.311 0.000 1.439 111 E CA -0.011 56.291 56.400 -0.162 0.000 0.688 111 E CB -1.236 28.393 29.700 -0.118 0.000 1.090 111 E HN 0.256 nan 8.360 nan 0.000 0.341 112 P HA 0.053 nan 4.420 nan 0.000 0.274 112 P C 0.285 177.487 177.300 -0.163 0.000 1.237 112 P CA 0.093 62.994 63.100 -0.331 0.000 0.793 112 P CB 1.281 32.897 31.700 -0.141 0.000 0.977 113 A N 2.333 125.081 122.820 -0.119 0.000 2.021 113 A HA 0.142 4.462 4.320 -0.000 0.000 0.216 113 A C 1.133 178.686 177.584 -0.051 0.000 1.163 113 A CA 0.953 52.957 52.037 -0.055 0.000 0.676 113 A CB -0.465 18.536 19.000 0.003 0.000 0.818 113 A HN 0.545 nan 8.150 nan 0.000 0.453 114 I N -0.733 119.800 120.570 -0.063 0.000 2.582 114 I HA 0.385 4.555 4.170 -0.000 0.000 0.292 114 I C -0.642 175.443 176.117 -0.053 0.000 1.066 114 I CA -0.262 60.990 61.300 -0.079 0.000 1.053 114 I CB 2.150 40.057 38.000 -0.155 0.000 1.241 114 I HN 0.202 nan 8.210 nan 0.000 0.421 115 M N 5.906 125.478 119.600 -0.046 0.000 2.227 115 M HA 0.416 4.896 4.480 -0.000 0.000 0.335 115 M C -0.379 175.894 176.300 -0.046 0.000 1.053 115 M CA -0.380 54.904 55.300 -0.026 0.000 0.973 115 M CB 1.578 34.171 32.600 -0.012 0.000 1.623 115 M HN 0.722 nan 8.290 nan 0.000 0.434 116 T N 2.930 117.457 114.554 -0.046 0.000 2.845 116 T HA 0.614 4.964 4.350 -0.000 0.000 0.288 116 T C -0.895 173.790 174.700 -0.025 0.000 0.980 116 T CA -0.792 61.275 62.100 -0.055 0.000 1.071 116 T CB 1.353 70.177 68.868 -0.073 0.000 0.941 116 T HN 0.646 nan 8.240 nan 0.000 0.487 117 L N 2.953 124.163 121.223 -0.021 0.000 2.446 117 L HA 0.454 4.794 4.340 -0.000 0.000 0.268 117 L C -0.752 176.122 176.870 0.006 0.000 0.975 117 L CA -0.448 54.390 54.840 -0.003 0.000 0.848 117 L CB 1.762 43.819 42.059 -0.004 0.000 1.225 117 L HN 0.868 nan 8.230 nan 0.000 0.410 118 D N 4.582 124.996 120.400 0.024 0.000 2.351 118 D HA 0.131 4.771 4.640 -0.000 0.000 0.251 118 D C 0.635 176.952 176.300 0.029 0.000 1.137 118 D CA -0.174 53.849 54.000 0.037 0.000 0.879 118 D CB 1.270 42.104 40.800 0.057 0.000 1.181 118 D HN 0.694 nan 8.370 nan 0.000 0.448 119 L N 2.618 123.857 121.223 0.027 0.000 2.591 119 L HA 0.012 4.352 4.340 -0.000 0.000 0.228 119 L C 1.178 178.059 176.870 0.019 0.000 1.133 119 L CA 0.239 55.088 54.840 0.015 0.000 0.880 119 L CB 0.132 42.193 42.059 0.002 0.000 1.033 119 L HN 0.242 nan 8.230 nan 0.000 0.450 120 S N -0.235 115.482 115.700 0.029 0.000 2.601 120 S HA 0.314 4.784 4.470 -0.000 0.000 0.244 120 S C 0.594 175.209 174.600 0.026 0.000 1.001 120 S CA -0.302 57.913 58.200 0.026 0.000 0.984 120 S CB 0.106 63.325 63.200 0.031 0.000 0.842 120 S HN 0.223 nan 8.310 nan 0.000 0.474 121 M N 3.475 123.091 119.600 0.028 0.000 2.194 121 M HA 0.172 4.652 4.480 -0.000 0.000 0.347 121 M C -1.503 174.811 176.300 0.023 0.000 1.439 121 M CA -1.690 53.628 55.300 0.029 0.000 1.131 121 M CB 0.432 33.054 32.600 0.037 0.000 1.733 121 M HN -0.070 nan 8.290 nan 0.000 0.467 122 P HA -0.077 nan 4.420 nan 0.000 0.226 122 P C 0.296 177.605 177.300 0.015 0.000 1.153 122 P CA 1.209 64.318 63.100 0.014 0.000 0.777 122 P CB 0.184 31.890 31.700 0.011 0.000 0.794 123 K N -1.468 118.944 120.400 0.021 0.000 2.374 123 K HA 0.198 4.518 4.320 -0.000 0.000 0.202 123 K C 0.072 176.688 176.600 0.028 0.000 1.040 123 K CA -0.321 55.979 56.287 0.022 0.000 1.085 123 K CB 0.503 33.018 32.500 0.025 0.000 0.873 123 K HN 0.017 nan 8.250 nan 0.000 0.539 124 L N 1.944 123.184 121.223 0.029 0.000 2.325 124 L HA 0.279 4.619 4.340 -0.000 0.000 0.281 124 L C -1.116 175.766 176.870 0.021 0.000 1.004 124 L CA -0.500 54.357 54.840 0.029 0.000 0.823 124 L CB 1.392 43.473 42.059 0.036 0.000 1.236 124 L HN -0.072 nan 8.230 nan 0.000 0.415 125 D N 3.237 123.647 120.400 0.018 0.000 2.365 125 D HA 0.202 4.842 4.640 -0.000 0.000 0.237 125 D C 1.079 177.384 176.300 0.009 0.000 1.190 125 D CA 0.301 54.307 54.000 0.011 0.000 0.867 125 D CB 1.812 42.618 40.800 0.009 0.000 1.050 125 D HN 0.786 nan 8.370 nan 0.000 0.491 126 G N 3.429 112.232 108.800 0.005 0.000 2.432 126 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.219 126 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.219 126 G C 1.492 176.390 174.900 -0.003 0.000 1.135 126 G CA 0.366 45.467 45.100 0.002 0.000 0.767 126 G HN 0.489 nan 8.290 nan 0.000 0.550 127 L N 0.838 122.057 121.223 -0.006 0.000 2.093 127 L HA 0.031 4.371 4.340 -0.000 0.000 0.208 127 L C 2.325 179.193 176.870 -0.003 0.000 1.085 127 L CA 1.451 56.286 54.840 -0.008 0.000 0.755 127 L CB -0.395 41.658 42.059 -0.011 0.000 0.904 127 L HN 0.046 nan 8.230 nan 0.000 0.435 128 D N -0.933 119.468 120.400 0.001 0.000 2.117 128 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 128 D C 2.414 178.717 176.300 0.006 0.000 0.987 128 D CA 1.030 55.032 54.000 0.005 0.000 0.829 128 D CB -0.202 40.603 40.800 0.009 0.000 0.961 128 D HN 0.071 nan 8.370 nan 0.000 0.460 129 V N 0.936 120.853 119.914 0.006 0.000 2.295 129 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 129 V C 2.451 178.546 176.094 0.001 0.000 1.049 129 V CA 1.232 63.536 62.300 0.006 0.000 1.024 129 V CB -0.368 31.459 31.823 0.007 0.000 0.648 129 V HN 0.190 nan 8.190 nan 0.000 0.447 130 I N -0.651 119.918 120.570 -0.002 0.000 2.226 130 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 130 I C 2.733 178.848 176.117 -0.004 0.000 1.100 130 I CA 1.529 62.826 61.300 -0.005 0.000 1.374 130 I CB -0.438 37.558 38.000 -0.007 0.000 1.057 130 I HN 0.173 nan 8.210 nan 0.000 0.413 131 R N 0.176 120.674 120.500 -0.003 0.000 2.083 131 R HA -0.198 4.142 4.340 -0.000 0.000 0.237 131 R C 2.608 178.908 176.300 -0.000 0.000 1.137 131 R CA 1.934 58.033 56.100 -0.002 0.000 0.951 131 R CB -0.481 29.819 30.300 -0.001 0.000 0.851 131 R HN 0.293 nan 8.270 nan 0.000 0.434 132 S N 0.300 116.001 115.700 0.002 0.000 2.368 132 S HA -0.102 4.368 4.470 -0.000 0.000 0.224 132 S C 1.826 176.425 174.600 -0.001 0.000 1.029 132 S CA 0.881 59.083 58.200 0.003 0.000 0.988 132 S CB -0.139 63.065 63.200 0.007 0.000 0.838 132 S HN 0.186 nan 8.310 nan 0.000 0.462 133 L N 2.136 123.357 121.223 -0.003 0.000 2.027 133 L HA 0.174 4.514 4.340 -0.000 0.000 0.206 133 L C 2.497 179.363 176.870 -0.007 0.000 1.074 133 L CA 1.710 56.547 54.840 -0.007 0.000 0.745 133 L CB -0.943 41.111 42.059 -0.009 0.000 0.898 133 L HN 0.210 nan 8.230 nan 0.000 0.433 134 R N -0.610 119.886 120.500 -0.006 0.000 2.148 134 R HA -0.114 4.226 4.340 -0.000 0.000 0.223 134 R C 2.029 178.327 176.300 -0.004 0.000 1.088 134 R CA 1.011 57.108 56.100 -0.005 0.000 0.985 134 R CB -0.512 29.785 30.300 -0.005 0.000 0.880 134 R HN 0.630 nan 8.270 nan 0.000 0.451 135 Q N 0.827 120.626 119.800 -0.003 0.000 2.033 135 Q HA -0.048 4.292 4.340 -0.000 0.000 0.196 135 Q C -0.179 175.820 176.000 -0.002 0.000 0.970 135 Q CA 0.689 56.491 55.803 -0.002 0.000 0.828 135 Q CB 0.106 28.844 28.738 0.000 0.000 0.895 135 Q HN 0.099 nan 8.270 nan 0.000 0.440 136 N N 1.974 120.673 118.700 -0.002 0.000 2.483 136 N HA 0.007 4.747 4.740 -0.000 0.000 0.264 136 N C -0.962 174.546 175.510 -0.004 0.000 1.197 136 N CA 0.374 53.423 53.050 -0.002 0.000 0.927 136 N CB 0.753 39.239 38.487 -0.002 0.000 1.065 136 N HN 0.105 nan 8.380 nan 0.000 0.461 137 K N 1.316 121.714 120.400 -0.004 0.000 2.686 137 K HA 0.096 4.416 4.320 -0.000 0.000 0.244 137 K C -0.642 175.954 176.600 -0.007 0.000 1.262 137 K CA -0.048 56.236 56.287 -0.005 0.000 1.199 137 K CB -0.195 32.303 32.500 -0.003 0.000 1.428 137 K HN 0.225 nan 8.250 nan 0.000 0.247 138 V N 2.043 121.951 119.914 -0.009 0.000 2.432 138 V HA 0.177 4.297 4.120 -0.000 0.000 0.271 138 V C 0.620 176.706 176.094 -0.013 0.000 1.046 138 V CA -0.901 61.392 62.300 -0.012 0.000 0.945 138 V CB 0.893 32.707 31.823 -0.015 0.000 0.992 138 V HN 0.560 nan 8.190 nan 0.000 0.471 139 A N 5.172 127.983 122.820 -0.014 0.000 2.477 139 A HA 0.335 4.655 4.320 -0.000 0.000 0.246 139 A C 0.862 178.434 177.584 -0.020 0.000 1.078 139 A CA -0.213 51.815 52.037 -0.015 0.000 0.770 139 A CB -0.323 18.669 19.000 -0.014 0.000 1.011 139 A HN 1.036 nan 8.150 nan 0.000 0.494 140 N N 1.512 120.200 118.700 -0.020 0.000 2.641 140 N HA -0.142 4.598 4.740 -0.000 0.000 0.267 140 N C -0.592 174.901 175.510 -0.028 0.000 1.087 140 N CA 0.934 53.969 53.050 -0.025 0.000 0.731 140 N CB -0.755 37.714 38.487 -0.030 0.000 0.886 140 N HN 0.875 nan 8.380 nan 0.000 0.547 141 Q N 0.864 120.651 119.800 -0.023 0.000 2.332 141 Q HA 0.225 4.565 4.340 -0.000 0.000 0.263 141 Q C -1.581 174.403 176.000 -0.027 0.000 0.979 141 Q CA -0.917 54.872 55.803 -0.023 0.000 0.885 141 Q CB 0.552 29.280 28.738 -0.018 0.000 1.218 141 Q HN 0.294 nan 8.270 nan 0.000 0.405 142 P HA 0.082 nan 4.420 nan 0.000 0.274 142 P C -0.977 176.304 177.300 -0.031 0.000 1.246 142 P CA -0.446 62.633 63.100 -0.036 0.000 0.795 142 P CB 0.734 32.410 31.700 -0.039 0.000 1.006 143 K N 1.637 122.015 120.400 -0.036 0.000 2.350 143 K HA 0.324 4.644 4.320 -0.000 0.000 0.279 143 K C 0.233 176.807 176.600 -0.043 0.000 1.027 143 K CA -0.125 56.140 56.287 -0.037 0.000 0.969 143 K CB 0.084 32.559 32.500 -0.042 0.000 0.954 143 K HN 0.456 nan 8.250 nan 0.000 0.474 144 I N 3.136 123.686 120.570 -0.034 0.000 2.362 144 I HA 0.156 4.326 4.170 -0.000 0.000 0.289 144 I C -0.497 175.597 176.117 -0.037 0.000 0.994 144 I CA -1.086 60.194 61.300 -0.034 0.000 1.158 144 I CB 1.251 39.240 38.000 -0.020 0.000 1.315 144 I HN 0.265 nan 8.210 nan 0.000 0.451 145 L N 8.505 129.693 121.223 -0.057 0.000 2.280 145 L HA 0.519 4.859 4.340 -0.000 0.000 0.287 145 L C -0.670 176.167 176.870 -0.055 0.000 1.023 145 L CA -0.298 54.500 54.840 -0.069 0.000 0.819 145 L CB 1.415 43.398 42.059 -0.127 0.000 1.212 145 L HN 0.302 nan 8.230 nan 0.000 0.420 146 V N 5.971 125.878 119.914 -0.011 0.000 2.509 146 V HA 0.399 4.519 4.120 -0.000 0.000 0.284 146 V C -0.292 175.799 176.094 -0.005 0.000 1.047 146 V CA -0.477 61.824 62.300 0.002 0.000 0.952 146 V CB 1.930 33.766 31.823 0.021 0.000 0.988 146 V HN 0.522 nan 8.190 nan 0.000 0.469 147 V N 5.466 125.371 119.914 -0.015 0.000 2.328 147 V HA 0.332 4.452 4.120 -0.000 0.000 0.278 147 V C 0.384 176.508 176.094 0.050 0.000 1.021 147 V CA -0.536 61.759 62.300 -0.009 0.000 0.838 147 V CB 1.627 33.460 31.823 0.016 0.000 0.999 147 V HN 1.017 nan 8.190 nan 0.000 0.447 148 S N 4.091 119.840 115.700 0.081 0.000 2.576 148 S HA 0.615 5.085 4.470 -0.000 0.000 0.276 148 S C 0.536 175.174 174.600 0.063 0.000 1.339 148 S CA 0.035 58.268 58.200 0.056 0.000 1.039 148 S CB 1.580 64.817 63.200 0.063 0.000 0.902 148 S HN 0.930 nan 8.310 nan 0.000 0.516 149 G N 0.332 109.150 108.800 0.030 0.000 2.736 149 G HA2 0.469 4.429 3.960 -0.000 0.000 0.229 149 G HA3 0.469 4.429 3.960 -0.000 0.000 0.229 149 G C 0.592 175.506 174.900 0.023 0.000 1.380 149 G CA -0.607 44.512 45.100 0.031 0.000 1.040 149 G HN 0.780 nan 8.290 nan 0.000 0.568 150 L N -1.592 119.641 121.223 0.016 0.000 2.313 150 L HA 0.286 4.626 4.340 -0.000 0.000 0.214 150 L C 0.936 177.806 176.870 0.000 0.000 1.119 150 L CA 0.525 55.373 54.840 0.012 0.000 0.809 150 L CB -0.398 41.667 42.059 0.011 0.000 0.933 150 L HN 0.172 nan 8.230 nan 0.000 0.449 151 D N 1.409 121.805 120.400 -0.007 0.000 2.359 151 D HA 0.048 4.688 4.640 -0.000 0.000 0.250 151 D C 0.578 176.857 176.300 -0.035 0.000 1.264 151 D CA 0.124 54.114 54.000 -0.017 0.000 0.911 151 D CB 0.988 41.778 40.800 -0.017 0.000 1.056 151 D HN 0.278 nan 8.370 nan 0.000 0.499 152 K N 2.053 122.431 120.400 -0.037 0.000 2.243 152 K HA -0.007 4.313 4.320 -0.000 0.000 0.201 152 K C 1.869 178.423 176.600 -0.077 0.000 1.051 152 K CA 0.527 56.777 56.287 -0.062 0.000 0.970 152 K CB 0.285 32.760 32.500 -0.042 0.000 0.755 152 K HN 0.339 nan 8.250 nan 0.000 0.465 153 A N 1.950 124.738 122.820 -0.053 0.000 1.898 153 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 153 A C 1.765 179.314 177.584 -0.058 0.000 1.181 153 A CA 1.384 53.391 52.037 -0.050 0.000 0.620 153 A CB -0.162 18.819 19.000 -0.032 0.000 0.819 153 A HN 0.128 nan 8.150 nan 0.000 0.442 154 K N -0.819 119.548 120.400 -0.055 0.000 2.296 154 K HA 0.006 4.326 4.320 -0.000 0.000 0.200 154 K C 1.832 178.384 176.600 -0.080 0.000 1.048 154 K CA 0.887 57.142 56.287 -0.054 0.000 0.966 154 K CB -0.259 32.219 32.500 -0.036 0.000 0.754 154 K HN 0.435 nan 8.250 nan 0.000 0.466 155 L N 1.724 122.878 121.223 -0.115 0.000 2.017 155 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 155 L C 2.126 178.853 176.870 -0.239 0.000 1.073 155 L CA 1.805 56.527 54.840 -0.197 0.000 0.745 155 L CB -0.404 41.493 42.059 -0.270 0.000 0.894 155 L HN 0.072 nan 8.230 nan 0.000 0.432 156 Q N -0.596 119.083 119.800 -0.203 0.000 2.170 156 Q HA -0.230 4.110 4.340 -0.000 0.000 0.203 156 Q C 2.299 178.240 176.000 -0.098 0.000 0.976 156 Q CA 1.398 57.104 55.803 -0.162 0.000 0.858 156 Q CB -0.416 28.257 28.738 -0.109 0.000 0.907 156 Q HN 0.563 nan 8.270 nan 0.000 0.433 157 Q N 0.570 120.322 119.800 -0.079 0.000 2.084 157 Q HA -0.019 4.321 4.340 -0.000 0.000 0.202 157 Q C 1.946 177.918 176.000 -0.047 0.000 0.978 157 Q CA 1.699 57.471 55.803 -0.051 0.000 0.844 157 Q CB -0.494 28.219 28.738 -0.041 0.000 0.898 157 Q HN 0.406 nan 8.270 nan 0.000 0.426 158 A N -0.778 122.005 122.820 -0.061 0.000 1.933 158 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 158 A C 2.260 179.824 177.584 -0.034 0.000 1.175 158 A CA 1.570 53.579 52.037 -0.046 0.000 0.628 158 A CB -0.748 18.220 19.000 -0.053 0.000 0.814 158 A HN 0.243 nan 8.150 nan 0.000 0.444 159 V N -0.095 119.791 119.914 -0.046 0.000 2.295 159 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 159 V C 2.778 178.871 176.094 -0.002 0.000 1.049 159 V CA 2.519 64.814 62.300 -0.008 0.000 1.024 159 V CB -1.268 30.554 31.823 -0.001 0.000 0.648 159 V HN 0.638 nan 8.190 nan 0.000 0.447 160 T N -0.662 113.884 114.554 -0.014 0.000 2.746 160 T HA -0.222 4.128 4.350 -0.000 0.000 0.267 160 T C 1.854 176.550 174.700 -0.007 0.000 1.039 160 T CA 1.659 63.754 62.100 -0.008 0.000 1.142 160 T CB -0.234 68.626 68.868 -0.013 0.000 0.866 160 T HN 0.418 nan 8.240 nan 0.000 0.444 161 E N 0.316 120.509 120.200 -0.011 0.000 2.347 161 E HA 0.099 4.449 4.350 -0.000 0.000 0.196 161 E C 1.517 178.113 176.600 -0.006 0.000 1.008 161 E CA 0.890 57.285 56.400 -0.009 0.000 0.852 161 E CB -0.183 29.509 29.700 -0.012 0.000 0.783 161 E HN 0.582 nan 8.360 nan 0.000 0.505 162 G N -1.641 107.156 108.800 -0.004 0.000 3.272 162 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.219 162 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.219 162 G C 0.139 175.039 174.900 0.000 0.000 0.952 162 G CA -0.251 44.848 45.100 -0.002 0.000 0.833 162 G HN 0.392 nan 8.290 nan 0.000 0.608 163 A N 0.846 123.668 122.820 0.003 0.000 2.520 163 A HA 0.493 4.813 4.320 -0.000 0.000 0.245 163 A C 1.061 178.659 177.584 0.023 0.000 1.072 163 A CA 0.873 52.916 52.037 0.011 0.000 0.761 163 A CB 0.224 19.234 19.000 0.016 0.000 1.004 163 A HN 0.224 nan 8.150 nan 0.000 0.499 164 D N 0.333 120.740 120.400 0.012 0.000 2.249 164 D HA 0.010 4.650 4.640 -0.000 0.000 0.205 164 D C -0.066 176.242 176.300 0.013 0.000 0.962 164 D CA 1.153 55.157 54.000 0.007 0.000 0.860 164 D CB 0.418 41.211 40.800 -0.012 0.000 0.955 164 D HN 0.672 nan 8.370 nan 0.000 0.505 165 D N -1.638 118.775 120.400 0.022 0.000 2.692 165 D HA 0.201 4.841 4.640 -0.000 0.000 0.290 165 D C -1.584 174.767 176.300 0.086 0.000 1.281 165 D CA -0.660 53.347 54.000 0.012 0.000 0.804 165 D CB 1.279 42.032 40.800 -0.077 0.000 1.331 165 D HN -0.048 nan 8.370 nan 0.000 0.432 166 Y N -1.037 119.216 120.300 -0.077 0.000 2.625 166 Y HA 0.729 5.279 4.550 -0.000 0.000 0.338 166 Y C -1.711 174.114 175.900 -0.125 0.000 1.123 166 Y CA -1.149 56.893 58.100 -0.096 0.000 1.046 166 Y CB 1.009 39.431 38.460 -0.062 0.000 1.299 166 Y HN 0.237 nan 8.280 nan 0.000 0.464 167 L N 2.546 123.758 121.223 -0.019 0.000 2.329 167 L HA 0.496 4.836 4.340 -0.000 0.000 0.279 167 L C -0.370 176.566 176.870 0.110 0.000 1.014 167 L CA -0.834 53.909 54.840 -0.162 0.000 0.814 167 L CB 1.839 43.526 42.059 -0.620 0.000 1.257 167 L HN 0.705 nan 8.230 nan 0.000 0.424 168 E N 2.496 122.779 120.200 0.140 0.000 2.343 168 E HA 0.225 4.575 4.350 -0.000 0.000 0.269 168 E C -0.924 175.837 176.600 0.270 0.000 1.047 168 E CA -0.521 56.011 56.400 0.219 0.000 0.874 168 E CB 0.870 30.670 29.700 0.166 0.000 1.033 168 E HN 0.386 nan 8.360 nan 0.000 0.409 169 K N 3.850 124.377 120.400 0.211 0.000 2.211 169 K HA 0.507 4.827 4.320 -0.000 0.000 0.275 169 K C -2.130 174.529 176.600 0.099 0.000 1.024 169 K CA -1.529 54.864 56.287 0.176 0.000 0.887 169 K CB 0.658 33.237 32.500 0.131 0.000 1.084 169 K HN 0.268 nan 8.250 nan 0.000 0.463 170 P HA 0.291 nan 4.420 nan 0.000 0.282 170 P C -1.136 176.210 177.300 0.077 0.000 1.259 170 P CA -0.671 62.434 63.100 0.007 0.000 0.826 170 P CB 0.447 32.103 31.700 -0.074 0.000 1.064 171 F N -0.767 119.190 119.950 0.011 0.000 2.508 171 F HA 0.568 5.095 4.527 -0.000 0.000 0.325 171 F C -0.171 175.629 175.800 0.001 0.000 1.090 171 F CA -1.335 56.667 58.000 0.003 0.000 0.945 171 F CB 0.828 39.828 39.000 -0.000 0.000 1.156 171 F HN 0.170 nan 8.300 nan 0.000 0.463 172 D N 0.630 121.095 120.400 0.109 0.000 2.432 172 D HA 0.212 4.852 4.640 -0.000 0.000 0.258 172 D C 0.237 176.622 176.300 0.142 0.000 1.146 172 D CA -0.633 53.389 54.000 0.037 0.000 1.015 172 D CB 0.383 41.197 40.800 0.023 0.000 1.107 172 D HN 0.458 nan 8.370 nan 0.000 0.529 173 N N -0.120 118.629 118.700 0.081 0.000 2.309 173 N HA -0.114 4.626 4.740 -0.000 0.000 0.182 173 N C 0.778 176.353 175.510 0.107 0.000 1.018 173 N CA 0.701 53.817 53.050 0.109 0.000 0.876 173 N CB -0.199 38.328 38.487 0.066 0.000 0.972 173 N HN 0.440 nan 8.380 nan 0.000 0.434 174 D N 0.887 121.335 120.400 0.080 0.000 2.097 174 D HA -0.034 4.606 4.640 -0.000 0.000 0.197 174 D C 1.829 178.168 176.300 0.065 0.000 0.984 174 D CA 1.057 55.094 54.000 0.062 0.000 0.826 174 D CB -0.206 40.618 40.800 0.039 0.000 0.973 174 D HN 0.196 nan 8.370 nan 0.000 0.460 175 A N 0.976 123.846 122.820 0.083 0.000 1.902 175 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 175 A C 2.175 179.782 177.584 0.038 0.000 1.181 175 A CA 1.059 53.135 52.037 0.065 0.000 0.623 175 A CB -0.744 18.318 19.000 0.103 0.000 0.818 175 A HN 0.233 nan 8.150 nan 0.000 0.443 176 L N -0.134 121.155 121.223 0.109 0.000 1.970 176 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 176 L C 2.346 179.212 176.870 -0.007 0.000 1.071 176 L CA 1.956 56.811 54.840 0.025 0.000 0.751 176 L CB -0.574 41.585 42.059 0.166 0.000 0.889 176 L HN 0.418 nan 8.230 nan 0.000 0.432 177 L N -0.850 120.414 121.223 0.068 0.000 2.056 177 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 177 L C 2.283 179.270 176.870 0.195 0.000 1.078 177 L CA 1.170 56.100 54.840 0.150 0.000 0.749 177 L CB -0.863 41.319 42.059 0.206 0.000 0.901 177 L HN 0.301 nan 8.230 nan 0.000 0.433 178 D N 0.148 120.601 120.400 0.088 0.000 2.117 178 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 178 D C 2.344 178.674 176.300 0.050 0.000 0.987 178 D CA 1.146 55.182 54.000 0.060 0.000 0.829 178 D CB -0.105 40.703 40.800 0.014 0.000 0.961 178 D HN 0.250 nan 8.370 nan 0.000 0.460 179 R N 0.072 120.564 120.500 -0.014 0.000 2.115 179 R HA 0.007 4.347 4.340 -0.000 0.000 0.226 179 R C 2.256 178.508 176.300 -0.079 0.000 1.100 179 R CA 0.369 56.430 56.100 -0.066 0.000 0.980 179 R CB 0.054 30.275 30.300 -0.131 0.000 0.875 179 R HN 0.211 nan 8.270 nan 0.000 0.445 180 I N 0.226 120.731 120.570 -0.108 0.000 2.233 180 I HA -0.236 3.934 4.170 -0.000 0.000 0.243 180 I C 2.275 178.299 176.117 -0.155 0.000 1.093 180 I CA 1.549 62.696 61.300 -0.255 0.000 1.380 180 I CB -1.100 36.600 38.000 -0.499 0.000 1.067 180 I HN 0.265 nan 8.210 nan 0.000 0.413 181 H N 0.579 119.649 119.070 0.000 0.000 2.353 181 H HA -0.171 4.385 4.556 -0.000 0.000 0.300 181 H C 1.729 177.108 175.328 0.084 0.000 1.090 181 H CA 1.677 57.820 56.048 0.158 0.000 1.327 181 H CB 0.049 29.919 29.762 0.180 0.000 1.383 181 H HN 0.297 nan 8.280 nan 0.000 0.508 182 D N 0.572 121.057 120.400 0.142 0.000 2.178 182 D HA -0.096 4.544 4.640 -0.000 0.000 0.201 182 D C 2.404 178.724 176.300 0.033 0.000 0.980 182 D CA 0.373 54.414 54.000 0.069 0.000 0.842 182 D CB -0.232 40.584 40.800 0.026 0.000 0.948 182 D HN 0.297 nan 8.370 nan 0.000 0.472 183 L N 0.043 121.268 121.223 0.003 0.000 2.141 183 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 183 L C 2.062 178.936 176.870 0.006 0.000 1.094 183 L CA 0.773 55.603 54.840 -0.017 0.000 0.763 183 L CB -0.056 41.966 42.059 -0.062 0.000 0.908 183 L HN 0.062 nan 8.230 nan 0.000 0.437 184 V N -4.146 115.791 119.914 0.038 0.000 3.605 184 V HA 0.265 4.385 4.120 -0.000 0.000 0.284 184 V C 0.141 176.278 176.094 0.073 0.000 1.386 184 V CA -0.134 62.203 62.300 0.062 0.000 1.053 184 V CB -0.597 31.292 31.823 0.111 0.000 0.857 184 V HN 0.546 nan 8.190 nan 0.000 0.436 185 N N 0.000 118.751 118.700 0.085 0.000 1.763 185 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 185 N CA 0.000 53.095 53.050 0.075 0.000 0.885 185 N CB 0.000 38.544 38.487 0.094 0.000 1.341 185 N HN 0.000 nan 8.380 nan 0.000 0.667