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_B 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 0.000 175.999 176.000 -0.002 0.000 1.003 66 Q CA 0.000 55.806 55.803 0.006 0.000 1.022 66 Q CB 0.000 28.749 28.738 0.018 0.000 1.108 67 S N 0.319 116.030 115.700 0.017 0.000 2.720 67 S HA 0.669 5.139 4.470 -0.000 0.000 0.287 67 S C -0.528 174.121 174.600 0.081 0.000 1.168 67 S CA -0.705 57.498 58.200 0.005 0.000 0.832 67 S CB 1.612 64.786 63.200 -0.044 0.000 1.166 67 S HN 0.416 nan 8.310 nan 0.000 0.493 68 K N 0.716 121.154 120.400 0.064 0.000 2.576 68 K HA 0.289 4.609 4.320 -0.000 0.000 0.209 68 K C -0.359 176.464 176.600 0.373 0.000 1.049 68 K CA -0.076 56.320 56.287 0.182 0.000 1.140 68 K CB 0.114 32.550 32.500 -0.107 0.000 0.871 68 K HN 0.459 nan 8.250 nan 0.000 0.479 69 R N 1.043 121.657 120.500 0.191 0.000 2.229 69 R HA 0.468 4.808 4.340 -0.000 0.000 0.328 69 R C -0.093 176.316 176.300 0.181 0.000 1.009 69 R CA -0.261 55.887 56.100 0.079 0.000 0.864 69 R CB 0.973 30.960 30.300 -0.521 0.000 1.085 69 R HN 0.015 nan 8.270 nan 0.000 0.453 70 I N 4.246 125.023 120.570 0.344 0.000 2.466 70 I HA 0.216 4.386 4.170 -0.000 0.000 0.289 70 I C -0.832 175.450 176.117 0.276 0.000 1.026 70 I CA -1.183 60.233 61.300 0.193 0.000 1.078 70 I CB 1.969 39.953 38.000 -0.026 0.000 1.249 70 I HN 0.307 nan 8.210 nan 0.000 0.429 71 L N 8.409 129.748 121.223 0.194 0.000 2.257 71 L HA 0.480 4.820 4.340 -0.000 0.000 0.290 71 L C -0.665 176.204 176.870 -0.002 0.000 1.044 71 L CA -0.165 54.732 54.840 0.094 0.000 0.810 71 L CB 1.325 43.461 42.059 0.129 0.000 1.193 71 L HN 0.332 nan 8.230 nan 0.000 0.425 72 V N 6.410 126.298 119.914 -0.042 0.000 2.364 72 V HA 0.354 4.474 4.120 -0.000 0.000 0.272 72 V C -0.112 175.955 176.094 -0.045 0.000 1.036 72 V CA -0.558 61.716 62.300 -0.043 0.000 0.880 72 V CB 1.309 33.110 31.823 -0.038 0.000 0.991 72 V HN 0.546 nan 8.190 nan 0.000 0.460 73 V N 4.640 124.541 119.914 -0.022 0.000 2.328 73 V HA 0.608 4.727 4.120 -0.000 0.000 0.278 73 V C -0.492 175.617 176.094 0.025 0.000 1.021 73 V CA -0.186 62.108 62.300 -0.009 0.000 0.838 73 V CB 1.338 33.158 31.823 -0.005 0.000 0.999 73 V HN 0.934 nan 8.190 nan 0.000 0.447 74 D N 2.786 123.219 120.400 0.055 0.000 2.812 74 D HA 0.118 4.758 4.640 -0.000 0.000 0.210 74 D C 0.396 176.792 176.300 0.160 0.000 1.260 74 D CA -0.321 53.733 54.000 0.090 0.000 0.817 74 D CB 2.280 43.132 40.800 0.087 0.000 1.694 74 D HN 0.611 nan 8.370 nan 0.000 0.530 75 D N 1.343 121.811 120.400 0.114 0.000 2.234 75 D HA -0.144 4.496 4.640 -0.000 0.000 0.205 75 D C 0.228 176.543 176.300 0.026 0.000 0.962 75 D CA 0.162 54.219 54.000 0.095 0.000 0.855 75 D CB 0.254 41.083 40.800 0.049 0.000 0.951 75 D HN 0.289 nan 8.370 nan 0.000 0.500 76 D N 1.407 121.828 120.400 0.036 0.000 2.348 76 D HA -0.029 4.611 4.640 -0.000 0.000 0.259 76 D C 1.125 177.434 176.300 0.015 0.000 1.296 76 D CA 0.035 54.037 54.000 0.004 0.000 0.931 76 D CB 1.144 41.953 40.800 0.015 0.000 1.067 76 D HN 0.201 nan 8.370 nan 0.000 0.503 77 Q N 2.608 122.369 119.800 -0.065 0.000 2.084 77 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 77 Q C 1.906 177.924 176.000 0.030 0.000 0.978 77 Q CA 1.580 57.357 55.803 -0.044 0.000 0.844 77 Q CB 0.010 28.631 28.738 -0.196 0.000 0.898 77 Q HN 0.619 nan 8.270 nan 0.000 0.426 78 A N 0.826 123.645 122.820 -0.002 0.000 1.898 78 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 78 A C 2.054 179.645 177.584 0.012 0.000 1.181 78 A CA 1.488 53.527 52.037 0.002 0.000 0.620 78 A CB -0.423 18.569 19.000 -0.015 0.000 0.819 78 A HN 0.307 nan 8.150 nan 0.000 0.442 79 M N 0.377 119.986 119.600 0.014 0.000 2.117 79 M HA -0.007 4.473 4.480 -0.000 0.000 0.262 79 M C 2.118 178.454 176.300 0.060 0.000 1.065 79 M CA 1.685 56.999 55.300 0.023 0.000 1.114 79 M CB -0.714 31.902 32.600 0.026 0.000 1.361 79 M HN 0.363 nan 8.290 nan 0.000 0.408 80 A N -0.542 122.324 122.820 0.076 0.000 1.972 80 A HA 0.100 4.420 4.320 -0.000 0.000 0.219 80 A C 2.305 179.925 177.584 0.061 0.000 1.169 80 A CA 1.832 53.917 52.037 0.081 0.000 0.635 80 A CB -1.237 17.835 19.000 0.121 0.000 0.810 80 A HN 0.626 nan 8.150 nan 0.000 0.446 81 A N -0.435 122.420 122.820 0.059 0.000 1.970 81 A HA 0.325 4.645 4.320 -0.000 0.000 0.216 81 A C 2.405 180.008 177.584 0.032 0.000 1.170 81 A CA 1.570 53.631 52.037 0.041 0.000 0.645 81 A CB -0.717 18.305 19.000 0.037 0.000 0.816 81 A HN 0.901 nan 8.150 nan 0.000 0.447 82 A N 0.058 122.897 122.820 0.031 0.000 1.929 82 A HA 0.027 4.347 4.320 -0.000 0.000 0.216 82 A C 2.064 179.681 177.584 0.055 0.000 1.176 82 A CA 1.265 53.319 52.037 0.029 0.000 0.628 82 A CB -0.528 18.475 19.000 0.005 0.000 0.816 82 A HN 0.458 nan 8.150 nan 0.000 0.444 83 I N -0.422 120.196 120.570 0.080 0.000 2.179 83 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 83 I C 2.589 178.727 176.117 0.035 0.000 1.088 83 I CA 1.865 63.218 61.300 0.088 0.000 1.357 83 I CB -0.334 37.721 38.000 0.091 0.000 1.051 83 I HN 0.534 nan 8.210 nan 0.000 0.409 84 E N 1.322 121.537 120.200 0.026 0.000 2.085 84 E HA -0.293 4.057 4.350 -0.000 0.000 0.194 84 E C 2.385 179.002 176.600 0.028 0.000 0.994 84 E CA 1.246 57.657 56.400 0.018 0.000 0.801 84 E CB -0.033 29.672 29.700 0.009 0.000 0.743 84 E HN 0.311 nan 8.360 nan 0.000 0.453 85 R N 0.056 120.573 120.500 0.027 0.000 2.081 85 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 85 R C 2.323 178.640 176.300 0.028 0.000 1.131 85 R CA 1.469 57.583 56.100 0.024 0.000 0.960 85 R CB -0.080 30.232 30.300 0.020 0.000 0.856 85 R HN 0.112 nan 8.270 nan 0.000 0.436 86 V N 1.186 121.122 119.914 0.036 0.000 2.358 86 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 86 V C 2.286 178.413 176.094 0.054 0.000 1.047 86 V CA 1.573 63.898 62.300 0.042 0.000 1.035 86 V CB -0.338 31.516 31.823 0.052 0.000 0.658 86 V HN 0.327 nan 8.190 nan 0.000 0.452 87 L N -0.658 120.593 121.223 0.046 0.000 2.056 87 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 87 L C 2.578 179.584 176.870 0.226 0.000 1.078 87 L CA 1.561 56.464 54.840 0.105 0.000 0.749 87 L CB -0.632 41.419 42.059 -0.013 0.000 0.901 87 L HN 0.249 nan 8.230 nan 0.000 0.433 88 K N -0.074 120.395 120.400 0.115 0.000 2.026 88 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 88 K C 2.279 178.858 176.600 -0.035 0.000 1.048 88 K CA 1.192 57.522 56.287 0.072 0.000 0.929 88 K CB -0.140 32.386 32.500 0.043 0.000 0.713 88 K HN 0.209 nan 8.250 nan 0.000 0.439 89 R N 0.802 121.273 120.500 -0.049 0.000 2.127 89 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 89 R C 1.187 177.320 176.300 -0.279 0.000 1.134 89 R CA 1.302 57.314 56.100 -0.147 0.000 0.975 89 R CB -0.207 30.063 30.300 -0.051 0.000 0.865 89 R HN 0.200 nan 8.270 nan 0.000 0.447 90 D N -0.712 119.660 120.400 -0.047 0.000 2.325 90 D HA -0.037 4.603 4.640 -0.000 0.000 0.234 90 D C -0.465 175.876 176.300 0.069 0.000 1.122 90 D CA 0.122 54.186 54.000 0.107 0.000 0.850 90 D CB -0.020 41.009 40.800 0.381 0.000 0.921 90 D HN 0.228 nan 8.370 nan 0.000 0.513 91 H N -2.245 116.861 119.070 0.059 0.000 2.886 91 H HA -0.182 4.374 4.556 -0.000 0.000 0.294 91 H C -0.877 174.327 175.328 -0.206 0.000 1.246 91 H CA 0.693 56.692 56.048 -0.081 0.000 1.142 91 H CB -2.178 27.497 29.762 -0.145 0.000 1.358 91 H HN 0.316 nan 8.280 nan 0.000 0.406 92 W N 0.827 122.179 121.300 0.087 0.000 2.512 92 W HA 0.487 5.147 4.660 -0.000 0.000 0.335 92 W C 0.655 177.226 176.519 0.086 0.000 1.088 92 W CA -0.717 56.676 57.345 0.080 0.000 1.236 92 W CB 0.768 30.259 29.460 0.051 0.000 1.307 92 W HN 0.009 nan 8.180 nan 0.000 0.567 93 Q N 1.459 121.470 119.800 0.352 0.000 2.294 93 Q HA 0.469 4.809 4.340 -0.000 0.000 0.257 93 Q C -0.966 175.274 176.000 0.400 0.000 0.955 93 Q CA -0.104 55.889 55.803 0.316 0.000 0.936 93 Q CB 0.991 29.911 28.738 0.304 0.000 1.188 93 Q HN 0.333 nan 8.270 nan 0.000 0.420 94 V N 3.639 123.688 119.914 0.225 0.000 2.604 94 V HA 0.498 4.618 4.120 -0.000 0.000 0.305 94 V C -0.294 175.687 176.094 -0.187 0.000 1.043 94 V CA -0.794 61.559 62.300 0.088 0.000 0.888 94 V CB 1.979 33.834 31.823 0.055 0.000 0.995 94 V HN 0.756 nan 8.190 nan 0.000 0.429 95 E N 3.292 123.247 120.200 -0.408 0.000 2.299 95 E HA 0.700 5.050 4.350 -0.000 0.000 0.265 95 E C -1.413 175.016 176.600 -0.285 0.000 0.911 95 E CA -0.847 55.249 56.400 -0.507 0.000 0.789 95 E CB 3.058 32.172 29.700 -0.976 0.000 1.246 95 E HN 0.513 nan 8.360 nan 0.000 0.427 96 I N 1.158 121.570 120.570 -0.263 0.000 2.545 96 I HA 0.543 4.713 4.170 -0.000 0.000 0.292 96 I C -0.764 175.166 176.117 -0.311 0.000 1.040 96 I CA -0.767 60.384 61.300 -0.248 0.000 1.068 96 I CB 1.996 39.844 38.000 -0.254 0.000 1.251 96 I HN 0.446 nan 8.210 nan 0.000 0.424 97 A N 4.126 126.787 122.820 -0.263 0.000 2.343 97 A HA 0.555 4.875 4.320 -0.000 0.000 0.316 97 A C -0.177 177.290 177.584 -0.195 0.000 1.104 97 A CA -0.529 51.368 52.037 -0.233 0.000 0.768 97 A CB 0.580 19.513 19.000 -0.111 0.000 1.213 97 A HN 0.813 nan 8.150 nan 0.000 0.456 98 H N 1.112 120.185 119.070 0.006 0.000 2.575 98 H HA 0.092 4.648 4.556 -0.000 0.000 0.267 98 H C -0.050 175.292 175.328 0.023 0.000 0.966 98 H CA 1.069 57.124 56.048 0.012 0.000 1.165 98 H CB 0.251 30.020 29.762 0.011 0.000 1.433 98 H HN 0.857 nan 8.280 nan 0.000 0.544 99 N N -2.146 116.627 118.700 0.123 0.000 2.732 99 N HA 0.259 4.999 4.740 -0.000 0.000 0.259 99 N C 1.165 176.726 175.510 0.085 0.000 1.402 99 N CA -0.304 52.809 53.050 0.105 0.000 0.829 99 N CB 0.641 39.201 38.487 0.120 0.000 1.495 99 N HN -0.151 nan 8.380 nan 0.000 0.511 100 G N -0.346 108.509 108.800 0.091 0.000 2.422 100 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 100 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 100 G C 0.796 175.752 174.900 0.094 0.000 1.146 100 G CA 0.418 45.565 45.100 0.079 0.000 0.769 100 G HN 0.515 nan 8.290 nan 0.000 0.547 101 F N 1.375 121.331 119.950 0.011 0.000 2.134 101 F HA -0.036 4.491 4.527 -0.000 0.000 0.299 101 F C 2.317 178.120 175.800 0.005 0.000 1.097 101 F CA 1.693 59.698 58.000 0.009 0.000 1.264 101 F CB 0.095 39.101 39.000 0.010 0.000 1.001 101 F HN 0.059 nan 8.300 nan 0.000 0.479 102 D N 0.307 120.746 120.400 0.064 0.000 2.117 102 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 102 D C 2.351 178.589 176.300 -0.104 0.000 0.987 102 D CA 1.283 55.261 54.000 -0.038 0.000 0.829 102 D CB -0.378 40.432 40.800 0.017 0.000 0.961 102 D HN 0.378 nan 8.370 nan 0.000 0.460 103 A N 0.664 123.444 122.820 -0.067 0.000 1.883 103 A HA -0.102 4.217 4.320 -0.000 0.000 0.217 103 A C 2.386 179.917 177.584 -0.089 0.000 1.186 103 A CA 2.323 54.323 52.037 -0.061 0.000 0.624 103 A CB -1.135 17.849 19.000 -0.027 0.000 0.822 103 A HN 0.321 nan 8.150 nan 0.000 0.444 104 G N -0.447 108.272 108.800 -0.135 0.000 2.408 104 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.217 104 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.217 104 G C 1.382 176.150 174.900 -0.221 0.000 1.150 104 G CA 1.049 46.051 45.100 -0.164 0.000 0.776 104 G HN 0.354 nan 8.290 nan 0.000 0.542 105 I N 0.855 121.218 120.570 -0.344 0.000 2.202 105 I HA -0.041 4.129 4.170 -0.000 0.000 0.242 105 I C 2.513 178.553 176.117 -0.128 0.000 1.091 105 I CA 1.181 62.305 61.300 -0.294 0.000 1.368 105 I CB -0.758 37.006 38.000 -0.393 0.000 1.058 105 I HN 0.188 nan 8.210 nan 0.000 0.410 106 K N 0.272 120.616 120.400 -0.093 0.000 2.288 106 K HA -0.087 4.233 4.320 -0.000 0.000 0.201 106 K C 2.068 178.706 176.600 0.064 0.000 1.048 106 K CA 0.548 56.830 56.287 -0.007 0.000 0.956 106 K CB -0.080 32.396 32.500 -0.040 0.000 0.746 106 K HN 0.197 nan 8.250 nan 0.000 0.461 107 L N 0.543 121.773 121.223 0.012 0.000 2.191 107 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 107 L C 2.007 178.885 176.870 0.013 0.000 1.103 107 L CA 1.197 56.050 54.840 0.023 0.000 0.769 107 L CB 0.005 42.058 42.059 -0.011 0.000 0.908 107 L HN 0.057 nan 8.230 nan 0.000 0.438 108 S N -1.584 114.113 115.700 -0.004 0.000 2.387 108 S HA -0.113 4.357 4.470 -0.000 0.000 0.221 108 S C 1.856 176.467 174.600 0.018 0.000 1.041 108 S CA 1.349 59.546 58.200 -0.005 0.000 0.959 108 S CB -0.076 63.109 63.200 -0.024 0.000 0.843 108 S HN 0.666 nan 8.310 nan 0.000 0.488 109 T N -0.827 113.749 114.554 0.038 0.000 2.985 109 T HA 0.083 4.433 4.350 -0.000 0.000 0.266 109 T C 1.330 176.115 174.700 0.143 0.000 1.076 109 T CA 0.653 62.792 62.100 0.065 0.000 1.135 109 T CB -0.265 68.632 68.868 0.049 0.000 0.890 109 T HN 0.326 nan 8.240 nan 0.000 0.480 110 F N 1.686 121.622 119.950 -0.023 0.000 2.694 110 F HA 0.387 4.914 4.527 -0.000 0.000 0.292 110 F C 0.332 176.128 175.800 -0.006 0.000 1.121 110 F CA -0.725 57.267 58.000 -0.013 0.000 1.352 110 F CB 0.158 39.148 39.000 -0.017 0.000 1.107 110 F HN 0.117 nan 8.300 nan 0.000 0.597 111 E N 2.150 122.314 120.200 -0.059 0.000 2.273 111 E HA -0.189 4.161 4.350 -0.000 0.000 0.177 111 E C -2.343 174.106 176.600 -0.252 0.000 1.511 111 E CA -0.022 56.299 56.400 -0.132 0.000 0.675 111 E CB -1.374 28.254 29.700 -0.121 0.000 1.094 111 E HN 0.250 nan 8.360 nan 0.000 0.348 112 P HA 0.034 nan 4.420 nan 0.000 0.274 112 P C 0.370 177.625 177.300 -0.074 0.000 1.231 112 P CA 0.155 63.167 63.100 -0.147 0.000 0.790 112 P CB 1.308 33.058 31.700 0.082 0.000 0.951 113 A N 3.144 125.938 122.820 -0.044 0.000 1.970 113 A HA 0.092 4.412 4.320 -0.000 0.000 0.216 113 A C 1.152 178.730 177.584 -0.011 0.000 1.170 113 A CA 1.055 53.091 52.037 -0.003 0.000 0.645 113 A CB -0.517 18.519 19.000 0.061 0.000 0.816 113 A HN 0.566 nan 8.150 nan 0.000 0.447 114 I N -1.131 119.424 120.570 -0.024 0.000 2.647 114 I HA 0.416 4.586 4.170 -0.000 0.000 0.295 114 I C -0.629 175.463 176.117 -0.041 0.000 1.078 114 I CA -0.283 60.979 61.300 -0.064 0.000 1.048 114 I CB 2.186 40.088 38.000 -0.163 0.000 1.239 114 I HN 0.171 nan 8.210 nan 0.000 0.421 115 M N 5.237 124.811 119.600 -0.044 0.000 2.190 115 M HA 0.395 4.875 4.480 -0.000 0.000 0.312 115 M C -0.547 175.720 176.300 -0.056 0.000 0.990 115 M CA -0.468 54.814 55.300 -0.030 0.000 0.927 115 M CB 1.745 34.339 32.600 -0.011 0.000 1.571 115 M HN 0.726 nan 8.290 nan 0.000 0.427 116 T N 2.827 117.343 114.554 -0.064 0.000 2.806 116 T HA 0.565 4.915 4.350 -0.000 0.000 0.290 116 T C -0.886 173.793 174.700 -0.035 0.000 0.966 116 T CA -0.757 61.300 62.100 -0.072 0.000 1.060 116 T CB 1.124 69.931 68.868 -0.101 0.000 0.927 116 T HN 0.581 nan 8.240 nan 0.000 0.485 117 L N 3.085 124.293 121.223 -0.024 0.000 2.372 117 L HA 0.535 4.875 4.340 -0.000 0.000 0.273 117 L C -0.682 176.197 176.870 0.014 0.000 0.989 117 L CA -0.472 54.366 54.840 -0.002 0.000 0.841 117 L CB 1.494 43.553 42.059 -0.001 0.000 1.225 117 L HN 0.863 nan 8.230 nan 0.000 0.414 118 D N 3.143 123.559 120.400 0.027 0.000 2.351 118 D HA 0.188 4.828 4.640 -0.000 0.000 0.251 118 D C 0.834 177.156 176.300 0.037 0.000 1.137 118 D CA 0.166 54.191 54.000 0.043 0.000 0.879 118 D CB 0.953 41.786 40.800 0.055 0.000 1.181 118 D HN 0.647 nan 8.370 nan 0.000 0.448 119 L N 2.255 123.502 121.223 0.040 0.000 2.592 119 L HA 0.102 4.442 4.340 -0.000 0.000 0.227 119 L C 0.834 177.721 176.870 0.029 0.000 1.127 119 L CA 0.148 55.007 54.840 0.031 0.000 0.884 119 L CB 0.186 42.262 42.059 0.029 0.000 1.065 119 L HN 0.335 nan 8.230 nan 0.000 0.457 120 S N 0.027 115.748 115.700 0.034 0.000 2.561 120 S HA 0.329 4.799 4.470 -0.000 0.000 0.245 120 S C 0.487 175.103 174.600 0.026 0.000 1.001 120 S CA -0.279 57.938 58.200 0.028 0.000 1.002 120 S CB 0.023 63.241 63.200 0.030 0.000 0.805 120 S HN 0.202 nan 8.310 nan 0.000 0.458 121 M N 3.352 122.969 119.600 0.029 0.000 2.143 121 M HA 0.202 4.682 4.480 -0.000 0.000 0.348 121 M C -1.552 174.762 176.300 0.023 0.000 1.375 121 M CA -1.934 53.383 55.300 0.029 0.000 1.124 121 M CB 0.660 33.282 32.600 0.036 0.000 1.669 121 M HN -0.071 nan 8.290 nan 0.000 0.469 122 P HA -0.083 nan 4.420 nan 0.000 0.226 122 P C 0.340 177.650 177.300 0.016 0.000 1.153 122 P CA 1.232 64.341 63.100 0.014 0.000 0.777 122 P CB 0.165 31.871 31.700 0.010 0.000 0.794 123 K N -1.189 119.224 120.400 0.021 0.000 2.355 123 K HA 0.240 4.560 4.320 -0.000 0.000 0.198 123 K C 0.551 177.168 176.600 0.029 0.000 1.039 123 K CA -0.160 56.142 56.287 0.023 0.000 1.075 123 K CB 0.574 33.089 32.500 0.025 0.000 0.870 123 K HN 0.114 nan 8.250 nan 0.000 0.540 124 L N 1.334 122.575 121.223 0.030 0.000 2.356 124 L HA 0.353 4.693 4.340 -0.000 0.000 0.277 124 L C -1.562 175.323 176.870 0.024 0.000 0.996 124 L CA -0.760 54.098 54.840 0.031 0.000 0.822 124 L CB 1.560 43.641 42.059 0.036 0.000 1.256 124 L HN -0.144 nan 8.230 nan 0.000 0.413 125 D N 3.076 123.489 120.400 0.021 0.000 2.317 125 D HA 0.282 4.922 4.640 -0.000 0.000 0.234 125 D C 1.049 177.359 176.300 0.016 0.000 1.112 125 D CA 0.076 54.086 54.000 0.017 0.000 0.840 125 D CB 2.109 42.917 40.800 0.014 0.000 1.078 125 D HN 0.699 nan 8.370 nan 0.000 0.486 126 G N 3.407 112.215 108.800 0.015 0.000 2.450 126 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.220 126 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.220 126 G C 1.597 176.502 174.900 0.009 0.000 1.130 126 G CA 0.410 45.517 45.100 0.012 0.000 0.760 126 G HN 0.579 nan 8.290 nan 0.000 0.557 127 L N 0.372 121.599 121.223 0.007 0.000 2.083 127 L HA -0.065 4.275 4.340 -0.000 0.000 0.209 127 L C 2.422 179.296 176.870 0.006 0.000 1.083 127 L CA 1.097 55.940 54.840 0.005 0.000 0.752 127 L CB -0.330 41.730 42.059 0.003 0.000 0.899 127 L HN 0.089 nan 8.230 nan 0.000 0.433 128 D N -0.307 120.099 120.400 0.010 0.000 2.144 128 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 128 D C 2.347 178.654 176.300 0.012 0.000 0.978 128 D CA 1.057 55.064 54.000 0.012 0.000 0.833 128 D CB -0.073 40.737 40.800 0.016 0.000 0.961 128 D HN 0.111 nan 8.370 nan 0.000 0.470 129 V N 1.323 121.243 119.914 0.011 0.000 2.261 129 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 129 V C 2.558 178.654 176.094 0.004 0.000 1.047 129 V CA 1.216 63.521 62.300 0.008 0.000 1.015 129 V CB -0.398 31.430 31.823 0.007 0.000 0.642 129 V HN 0.156 nan 8.190 nan 0.000 0.446 130 I N -0.461 120.111 120.570 0.004 0.000 2.179 130 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 130 I C 2.759 178.877 176.117 0.002 0.000 1.088 130 I CA 1.723 63.024 61.300 0.002 0.000 1.357 130 I CB -0.440 37.560 38.000 0.002 0.000 1.051 130 I HN 0.180 nan 8.210 nan 0.000 0.409 131 R N -0.023 120.479 120.500 0.003 0.000 2.096 131 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 131 R C 2.563 178.866 176.300 0.004 0.000 1.127 131 R CA 1.638 57.740 56.100 0.004 0.000 0.968 131 R CB -0.437 29.866 30.300 0.005 0.000 0.861 131 R HN 0.266 nan 8.270 nan 0.000 0.440 132 S N 0.303 116.007 115.700 0.006 0.000 2.383 132 S HA -0.065 4.405 4.470 -0.000 0.000 0.227 132 S C 1.782 176.383 174.600 0.003 0.000 1.026 132 S CA 0.765 58.969 58.200 0.006 0.000 0.981 132 S CB -0.024 63.181 63.200 0.009 0.000 0.818 132 S HN 0.089 nan 8.310 nan 0.000 0.472 133 L N 1.909 123.133 121.223 0.000 0.000 2.056 133 L HA 0.141 4.481 4.340 -0.000 0.000 0.207 133 L C 2.626 179.496 176.870 -0.001 0.000 1.078 133 L CA 1.577 56.416 54.840 -0.002 0.000 0.749 133 L CB -1.153 40.904 42.059 -0.003 0.000 0.901 133 L HN 0.312 nan 8.230 nan 0.000 0.433 134 R N -0.910 119.590 120.500 0.000 0.000 2.062 134 R HA -0.155 4.185 4.340 -0.000 0.000 0.229 134 R C 2.213 178.514 176.300 0.001 0.000 1.128 134 R CA 1.306 57.406 56.100 0.000 0.000 0.960 134 R CB 0.036 30.336 30.300 0.001 0.000 0.855 134 R HN 0.348 nan 8.270 nan 0.000 0.432 135 Q N -0.097 119.704 119.800 0.002 0.000 2.172 135 Q HA -0.021 4.319 4.340 -0.000 0.000 0.200 135 Q C 1.442 177.444 176.000 0.003 0.000 0.964 135 Q CA 1.200 57.005 55.803 0.003 0.000 0.855 135 Q CB 0.165 28.906 28.738 0.005 0.000 0.918 135 Q HN 0.291 nan 8.270 nan 0.000 0.444 136 N N 0.355 119.057 118.700 0.003 0.000 2.422 136 N HA -0.004 4.736 4.740 -0.000 0.000 0.181 136 N C -0.651 174.859 175.510 0.001 0.000 1.080 136 N CA 0.326 53.378 53.050 0.003 0.000 0.893 136 N CB 0.362 38.850 38.487 0.003 0.000 0.973 136 N HN 0.137 nan 8.380 nan 0.000 0.456 137 K N 0.561 120.961 120.400 -0.000 0.000 3.653 137 K HA -0.119 4.201 4.320 -0.000 0.000 0.275 137 K C -0.735 175.863 176.600 -0.003 0.000 0.962 137 K CA 0.048 56.334 56.287 -0.001 0.000 0.773 137 K CB -1.757 30.743 32.500 -0.001 0.000 1.463 137 K HN -0.047 nan 8.250 nan 0.000 0.450 138 V N 1.037 120.948 119.914 -0.005 0.000 2.585 138 V HA 0.191 4.311 4.120 -0.000 0.000 0.296 138 V C 1.227 177.316 176.094 -0.008 0.000 1.035 138 V CA 0.267 62.562 62.300 -0.007 0.000 1.084 138 V CB 1.141 32.958 31.823 -0.009 0.000 0.953 138 V HN 0.539 nan 8.190 nan 0.000 0.483 139 A N 3.872 126.687 122.820 -0.008 0.000 2.386 139 A HA 0.423 4.743 4.320 -0.000 0.000 0.248 139 A C 0.796 178.373 177.584 -0.012 0.000 1.082 139 A CA -0.094 51.937 52.037 -0.009 0.000 0.789 139 A CB -0.577 18.417 19.000 -0.009 0.000 1.025 139 A HN 1.176 nan 8.150 nan 0.000 0.490 140 N N -0.041 118.651 118.700 -0.013 0.000 2.705 140 N HA -0.174 4.566 4.740 -0.000 0.000 0.255 140 N C -0.466 175.034 175.510 -0.017 0.000 1.008 140 N CA 0.952 53.992 53.050 -0.017 0.000 0.742 140 N CB -1.211 37.262 38.487 -0.023 0.000 0.906 140 N HN 0.822 nan 8.380 nan 0.000 0.541 141 Q N 0.483 120.276 119.800 -0.013 0.000 2.361 141 Q HA 0.161 4.501 4.340 -0.000 0.000 0.276 141 Q C -1.715 174.277 176.000 -0.013 0.000 1.022 141 Q CA -0.927 54.869 55.803 -0.012 0.000 0.898 141 Q CB 0.474 29.207 28.738 -0.009 0.000 1.246 141 Q HN 0.288 nan 8.270 nan 0.000 0.410 142 P HA 0.117 nan 4.420 nan 0.000 0.276 142 P C -1.126 176.165 177.300 -0.016 0.000 1.252 142 P CA -0.357 62.734 63.100 -0.015 0.000 0.802 142 P CB 0.890 32.583 31.700 -0.012 0.000 1.035 143 K N 1.050 121.437 120.400 -0.021 0.000 2.270 143 K HA 0.372 4.692 4.320 -0.000 0.000 0.276 143 K C 0.026 176.605 176.600 -0.035 0.000 1.023 143 K CA -0.313 55.959 56.287 -0.025 0.000 0.955 143 K CB 0.254 32.738 32.500 -0.028 0.000 0.975 143 K HN 0.394 nan 8.250 nan 0.000 0.471 144 I N 3.544 124.096 120.570 -0.029 0.000 2.339 144 I HA 0.143 4.313 4.170 -0.000 0.000 0.290 144 I C -0.726 175.368 176.117 -0.038 0.000 0.994 144 I CA -0.915 60.367 61.300 -0.030 0.000 1.191 144 I CB 1.103 39.094 38.000 -0.015 0.000 1.343 144 I HN 0.310 nan 8.210 nan 0.000 0.458 145 L N 8.454 129.640 121.223 -0.062 0.000 2.262 145 L HA 0.467 4.807 4.340 -0.000 0.000 0.288 145 L C -0.511 176.328 176.870 -0.051 0.000 1.035 145 L CA -0.236 54.557 54.840 -0.077 0.000 0.820 145 L CB 1.299 43.271 42.059 -0.145 0.000 1.204 145 L HN 0.328 nan 8.230 nan 0.000 0.424 146 V N 6.265 126.175 119.914 -0.007 0.000 2.498 146 V HA 0.331 4.451 4.120 -0.000 0.000 0.279 146 V C -0.268 175.841 176.094 0.024 0.000 1.048 146 V CA -0.351 61.961 62.300 0.019 0.000 0.967 146 V CB 1.780 33.630 31.823 0.045 0.000 0.988 146 V HN 0.524 nan 8.190 nan 0.000 0.473 147 V N 6.094 126.022 119.914 0.022 0.000 2.334 147 V HA 0.437 4.557 4.120 -0.000 0.000 0.281 147 V C 0.169 176.313 176.094 0.083 0.000 1.016 147 V CA -0.395 61.931 62.300 0.044 0.000 0.832 147 V CB 1.593 33.445 31.823 0.049 0.000 0.999 147 V HN 0.974 nan 8.190 nan 0.000 0.439 148 S N 3.466 119.231 115.700 0.108 0.000 2.549 148 S HA 0.897 5.367 4.470 -0.000 0.000 0.297 148 S C 0.316 174.971 174.600 0.092 0.000 1.115 148 S CA -0.056 58.196 58.200 0.087 0.000 1.059 148 S CB 2.210 65.457 63.200 0.078 0.000 1.046 148 S HN 0.803 nan 8.310 nan 0.000 0.506 149 G N 0.498 109.335 108.800 0.061 0.000 3.310 149 G HA2 0.448 4.408 3.960 -0.000 0.000 0.176 149 G HA3 0.448 4.408 3.960 -0.000 0.000 0.176 149 G C 0.476 175.396 174.900 0.034 0.000 1.307 149 G CA -0.794 44.336 45.100 0.051 0.000 0.935 149 G HN 0.567 nan 8.290 nan 0.000 0.628 150 L N 0.311 121.548 121.223 0.023 0.000 2.017 150 L HA 0.061 4.401 4.340 -0.000 0.000 0.208 150 L C 1.127 178.001 176.870 0.008 0.000 1.073 150 L CA 0.931 55.779 54.840 0.014 0.000 0.745 150 L CB -0.221 41.844 42.059 0.010 0.000 0.894 150 L HN 0.241 nan 8.230 nan 0.000 0.432 151 D N 0.409 120.812 120.400 0.006 0.000 2.357 151 D HA -0.040 4.600 4.640 -0.000 0.000 0.265 151 D C 0.940 177.234 176.300 -0.010 0.000 1.334 151 D CA 0.153 54.152 54.000 -0.002 0.000 0.984 151 D CB 0.612 41.412 40.800 -0.000 0.000 1.077 151 D HN 0.001 nan 8.370 nan 0.000 0.514 152 K N 2.615 123.005 120.400 -0.017 0.000 2.155 152 K HA -0.049 4.271 4.320 -0.000 0.000 0.203 152 K C 1.675 178.248 176.600 -0.045 0.000 1.052 152 K CA 0.687 56.953 56.287 -0.035 0.000 0.948 152 K CB -0.310 32.170 32.500 -0.032 0.000 0.728 152 K HN 0.407 nan 8.250 nan 0.000 0.448 153 A N 1.669 124.470 122.820 -0.031 0.000 1.898 153 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 153 A C 2.227 179.792 177.584 -0.031 0.000 1.181 153 A CA 1.835 53.853 52.037 -0.031 0.000 0.620 153 A CB -0.290 18.698 19.000 -0.021 0.000 0.819 153 A HN 0.217 nan 8.150 nan 0.000 0.442 154 K N 0.108 120.494 120.400 -0.024 0.000 2.057 154 K HA -0.029 4.291 4.320 -0.000 0.000 0.207 154 K C 1.805 178.388 176.600 -0.029 0.000 1.049 154 K CA 1.332 57.608 56.287 -0.019 0.000 0.931 154 K CB -0.534 31.961 32.500 -0.008 0.000 0.714 154 K HN 0.444 nan 8.250 nan 0.000 0.440 155 L N 0.421 121.619 121.223 -0.042 0.000 1.970 155 L HA -0.291 4.049 4.340 -0.000 0.000 0.212 155 L C 2.478 179.287 176.870 -0.101 0.000 1.071 155 L CA 2.102 56.899 54.840 -0.073 0.000 0.751 155 L CB -0.449 41.546 42.059 -0.108 0.000 0.889 155 L HN 0.382 nan 8.230 nan 0.000 0.432 156 Q N -0.373 119.364 119.800 -0.104 0.000 2.124 156 Q HA -0.289 4.051 4.340 -0.000 0.000 0.202 156 Q C 2.054 178.017 176.000 -0.062 0.000 0.977 156 Q CA 1.927 57.670 55.803 -0.100 0.000 0.850 156 Q CB -0.161 28.526 28.738 -0.086 0.000 0.901 156 Q HN 0.450 nan 8.270 nan 0.000 0.429 157 Q N -0.417 119.356 119.800 -0.044 0.000 2.084 157 Q HA -0.051 4.289 4.340 -0.000 0.000 0.202 157 Q C 1.868 177.854 176.000 -0.023 0.000 0.978 157 Q CA 2.028 57.815 55.803 -0.028 0.000 0.844 157 Q CB -0.674 28.052 28.738 -0.020 0.000 0.898 157 Q HN 0.468 nan 8.270 nan 0.000 0.426 158 A N -0.729 122.077 122.820 -0.024 0.000 1.902 158 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 158 A C 2.257 179.834 177.584 -0.011 0.000 1.181 158 A CA 1.742 53.771 52.037 -0.013 0.000 0.623 158 A CB -0.855 18.141 19.000 -0.007 0.000 0.818 158 A HN 0.274 nan 8.150 nan 0.000 0.443 159 V N -0.262 119.637 119.914 -0.024 0.000 2.307 159 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 159 V C 2.713 178.800 176.094 -0.011 0.000 1.045 159 V CA 2.415 64.706 62.300 -0.015 0.000 1.024 159 V CB -1.304 30.492 31.823 -0.045 0.000 0.651 159 V HN 0.611 nan 8.190 nan 0.000 0.449 160 T N -0.720 113.822 114.554 -0.021 0.000 2.867 160 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 160 T C 1.756 176.451 174.700 -0.008 0.000 1.057 160 T CA 1.459 63.550 62.100 -0.014 0.000 1.136 160 T CB -0.184 68.673 68.868 -0.019 0.000 0.874 160 T HN 0.518 nan 8.240 nan 0.000 0.466 161 E N -0.163 120.032 120.200 -0.008 0.000 2.481 161 E HA 0.173 4.522 4.350 -0.000 0.000 0.195 161 E C 1.433 178.032 176.600 -0.001 0.000 1.047 161 E CA 0.328 56.726 56.400 -0.004 0.000 0.867 161 E CB 0.150 29.848 29.700 -0.004 0.000 0.858 161 E HN 0.562 nan 8.360 nan 0.000 0.513 162 G N -0.214 108.586 108.800 0.000 0.000 2.559 162 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.202 162 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.202 162 G C 0.191 175.094 174.900 0.006 0.000 0.992 162 G CA -0.295 44.807 45.100 0.003 0.000 0.764 162 G HN 0.354 nan 8.290 nan 0.000 0.525 163 A N 0.669 123.494 122.820 0.008 0.000 2.565 163 A HA 0.432 4.752 4.320 -0.000 0.000 0.237 163 A C 1.179 178.776 177.584 0.022 0.000 1.053 163 A CA 1.124 53.170 52.037 0.014 0.000 0.755 163 A CB 0.217 19.231 19.000 0.024 0.000 0.980 163 A HN 0.251 nan 8.150 nan 0.000 0.506 164 D N 0.177 120.584 120.400 0.012 0.000 2.213 164 D HA 0.004 4.644 4.640 -0.000 0.000 0.205 164 D C 0.010 176.321 176.300 0.019 0.000 0.961 164 D CA 1.196 55.202 54.000 0.009 0.000 0.853 164 D CB 0.385 41.181 40.800 -0.007 0.000 0.967 164 D HN 0.672 nan 8.370 nan 0.000 0.496 165 D N -1.703 118.710 120.400 0.021 0.000 2.665 165 D HA 0.184 4.824 4.640 -0.000 0.000 0.287 165 D C -1.466 174.882 176.300 0.081 0.000 1.266 165 D CA -0.652 53.366 54.000 0.029 0.000 0.830 165 D CB 1.556 42.313 40.800 -0.072 0.000 1.356 165 D HN -0.058 nan 8.370 nan 0.000 0.437 166 Y N -0.302 119.961 120.300 -0.062 0.000 2.576 166 Y HA 0.789 5.339 4.550 -0.000 0.000 0.346 166 Y C -1.881 173.966 175.900 -0.088 0.000 1.018 166 Y CA -1.232 56.829 58.100 -0.065 0.000 1.050 166 Y CB 1.430 39.867 38.460 -0.038 0.000 1.280 166 Y HN 0.225 nan 8.280 nan 0.000 0.474 167 L N 2.455 123.655 121.223 -0.040 0.000 2.476 167 L HA 0.457 4.797 4.340 -0.000 0.000 0.269 167 L C -1.342 175.567 176.870 0.064 0.000 0.965 167 L CA -0.552 54.192 54.840 -0.160 0.000 0.845 167 L CB 2.139 43.968 42.059 -0.382 0.000 1.259 167 L HN 0.837 nan 8.230 nan 0.000 0.403 168 E N 4.099 124.391 120.200 0.152 0.000 2.289 168 E HA 0.197 4.547 4.350 -0.000 0.000 0.278 168 E C -0.810 175.956 176.600 0.275 0.000 1.032 168 E CA -0.471 56.058 56.400 0.215 0.000 0.854 168 E CB 1.412 31.237 29.700 0.209 0.000 1.046 168 E HN 0.365 nan 8.360 nan 0.000 0.409 169 K N 4.022 124.574 120.400 0.253 0.000 2.234 169 K HA 0.255 4.575 4.320 -0.000 0.000 0.282 169 K C -2.270 174.380 176.600 0.084 0.000 1.039 169 K CA -1.679 54.736 56.287 0.213 0.000 0.928 169 K CB 0.588 33.182 32.500 0.157 0.000 1.039 169 K HN 0.209 nan 8.250 nan 0.000 0.470 170 P HA 0.214 nan 4.420 nan 0.000 0.278 170 P C -1.216 176.079 177.300 -0.008 0.000 1.238 170 P CA -0.306 62.729 63.100 -0.109 0.000 0.794 170 P CB 0.364 31.996 31.700 -0.113 0.000 0.955 171 F N -0.867 119.080 119.950 -0.004 0.000 2.603 171 F HA 0.586 5.113 4.527 -0.000 0.000 0.317 171 F C -0.118 175.675 175.800 -0.013 0.000 1.066 171 F CA -1.302 56.691 58.000 -0.012 0.000 0.941 171 F CB 1.178 40.164 39.000 -0.023 0.000 1.291 171 F HN 0.243 nan 8.300 nan 0.000 0.472 172 D N 0.539 121.068 120.400 0.215 0.000 2.432 172 D HA 0.146 4.786 4.640 -0.000 0.000 0.258 172 D C -0.026 176.407 176.300 0.220 0.000 1.146 172 D CA -0.434 53.647 54.000 0.135 0.000 1.015 172 D CB 0.758 41.604 40.800 0.077 0.000 1.107 172 D HN 0.537 nan 8.370 nan 0.000 0.529 173 N N 0.455 119.235 118.700 0.134 0.000 2.104 173 N HA -0.144 4.596 4.740 -0.000 0.000 0.190 173 N C 0.951 176.513 175.510 0.087 0.000 1.024 173 N CA 1.173 54.297 53.050 0.122 0.000 0.853 173 N CB -0.328 38.206 38.487 0.078 0.000 1.008 173 N HN 0.475 nan 8.380 nan 0.000 0.424 174 D N 0.441 120.885 120.400 0.074 0.000 2.224 174 D HA 0.055 4.695 4.640 -0.000 0.000 0.205 174 D C 1.748 178.067 176.300 0.032 0.000 0.965 174 D CA 0.612 54.647 54.000 0.058 0.000 0.852 174 D CB -0.197 40.638 40.800 0.059 0.000 0.947 174 D HN 0.232 nan 8.370 nan 0.000 0.494 175 A N 0.741 123.583 122.820 0.037 0.000 1.898 175 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 175 A C 2.094 179.609 177.584 -0.114 0.000 1.181 175 A CA 0.783 52.811 52.037 -0.014 0.000 0.620 175 A CB -0.607 18.412 19.000 0.031 0.000 0.819 175 A HN 0.244 nan 8.150 nan 0.000 0.442 176 L N -0.030 121.118 121.223 -0.125 0.000 2.012 176 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 176 L C 2.242 178.967 176.870 -0.242 0.000 1.073 176 L CA 1.799 56.471 54.840 -0.281 0.000 0.748 176 L CB -0.520 41.406 42.059 -0.221 0.000 0.891 176 L HN 0.396 nan 8.230 nan 0.000 0.431 177 L N -0.701 120.432 121.223 -0.150 0.000 2.083 177 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 177 L C 2.284 179.046 176.870 -0.180 0.000 1.083 177 L CA 1.204 55.921 54.840 -0.205 0.000 0.752 177 L CB -0.917 41.134 42.059 -0.013 0.000 0.899 177 L HN 0.308 nan 8.230 nan 0.000 0.433 178 D N -0.027 120.352 120.400 -0.034 0.000 2.123 178 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 178 D C 2.323 178.593 176.300 -0.050 0.000 0.992 178 D CA 1.086 55.100 54.000 0.022 0.000 0.833 178 D CB -0.094 40.708 40.800 0.003 0.000 0.954 178 D HN 0.056 nan 8.370 nan 0.000 0.455 179 R N 0.468 120.879 120.500 -0.147 0.000 2.073 179 R HA -0.026 4.314 4.340 -0.000 0.000 0.234 179 R C 2.303 178.486 176.300 -0.196 0.000 1.134 179 R CA 0.418 56.407 56.100 -0.186 0.000 0.952 179 R CB -0.804 29.340 30.300 -0.260 0.000 0.850 179 R HN 0.222 nan 8.270 nan 0.000 0.433 180 I N 0.085 120.476 120.570 -0.299 0.000 2.163 180 I HA -0.269 3.901 4.170 -0.000 0.000 0.243 180 I C 1.885 177.870 176.117 -0.221 0.000 1.085 180 I CA 1.736 62.791 61.300 -0.408 0.000 1.347 180 I CB -1.178 36.404 38.000 -0.697 0.000 1.044 180 I HN 0.330 nan 8.210 nan 0.000 0.408 181 H N -0.296 118.772 119.070 -0.002 0.000 2.423 181 H HA -0.144 4.412 4.556 -0.000 0.000 0.297 181 H C 1.961 177.318 175.328 0.049 0.000 1.075 181 H CA 1.102 57.212 56.048 0.104 0.000 1.342 181 H CB 0.114 29.946 29.762 0.117 0.000 1.395 181 H HN 0.251 nan 8.280 nan 0.000 0.530 182 D N 0.590 121.052 120.400 0.103 0.000 2.144 182 D HA -0.103 4.537 4.640 -0.000 0.000 0.200 182 D C 2.045 178.361 176.300 0.026 0.000 0.978 182 D CA 0.588 54.617 54.000 0.047 0.000 0.833 182 D CB 0.045 40.845 40.800 -0.001 0.000 0.961 182 D HN 0.328 nan 8.370 nan 0.000 0.470 183 L N 0.271 121.492 121.223 -0.004 0.000 2.131 183 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 183 L C 2.295 179.183 176.870 0.031 0.000 1.092 183 L CA 0.814 55.647 54.840 -0.011 0.000 0.759 183 L CB -0.186 41.836 42.059 -0.062 0.000 0.903 183 L HN 0.044 nan 8.230 nan 0.000 0.435 184 V N -4.746 115.219 119.914 0.084 0.000 3.647 184 V HA 0.240 4.360 4.120 -0.000 0.000 0.279 184 V C 0.684 176.841 176.094 0.105 0.000 1.314 184 V CA -0.090 62.286 62.300 0.128 0.000 1.125 184 V CB -0.542 31.436 31.823 0.257 0.000 0.907 184 V HN 0.258 nan 8.190 nan 0.000 0.434 185 N N 0.000 118.751 118.700 0.086 0.000 1.763 185 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 185 N CA 0.000 53.087 53.050 0.061 0.000 0.885 185 N CB 0.000 38.525 38.487 0.064 0.000 1.341 185 N HN 0.000 nan 8.380 nan 0.000 0.667