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 1hl6_1_A DATA FIRST_RESID 10 DATA SEQUENCE AEEFEVDEDG DQGIVRLKEK AKHRKGRGFG XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXPGPQRS VEGWILFVTS IHEEAQEDEI QEKFCDYGEI KNIHLNLDRR DATA SEQUENCE TGFSKGYALV EYETHKQALA AKEALNGAEI MGQTIQVDWC FVK 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.545 177.584 -0.065 0.000 1.274 10 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 10 A CB 0.000 18.979 19.000 -0.036 0.000 0.831 11 E N 1.174 121.344 120.200 -0.049 0.000 2.259 11 E HA 0.351 4.701 4.350 0.000 0.000 0.281 11 E C -0.097 176.455 176.600 -0.081 0.000 1.037 11 E CA -0.146 56.230 56.400 -0.041 0.000 0.854 11 E CB 0.534 30.233 29.700 -0.000 0.000 1.051 11 E HN 0.464 nan 8.360 nan 0.000 0.409 12 E N 4.188 124.333 120.200 -0.092 0.000 2.413 12 E HA -0.018 4.332 4.350 0.000 0.000 0.263 12 E C -0.793 175.805 176.600 -0.003 0.000 1.015 12 E CA -0.178 56.138 56.400 -0.140 0.000 0.916 12 E CB 0.479 30.131 29.700 -0.082 0.000 0.947 12 E HN 0.423 nan 8.360 nan 0.000 0.440 13 F N 3.086 123.030 119.950 -0.010 0.000 2.572 13 F HA -0.014 4.513 4.527 0.000 0.000 0.370 13 F C 1.208 177.003 175.800 -0.009 0.000 1.103 13 F CA -0.454 57.540 58.000 -0.010 0.000 1.286 13 F CB 0.413 39.408 39.000 -0.008 0.000 1.105 13 F HN 0.411 nan 8.300 nan 0.000 0.583 14 E N 1.768 122.083 120.200 0.191 0.000 2.415 14 E HA 0.075 4.425 4.350 0.000 0.000 0.262 14 E C -0.453 176.197 176.600 0.082 0.000 1.038 14 E CA -0.505 55.952 56.400 0.094 0.000 0.921 14 E CB 0.827 30.558 29.700 0.052 0.000 0.950 14 E HN 0.263 nan 8.360 nan 0.000 0.438 15 V N 2.326 122.273 119.914 0.055 0.000 2.740 15 V HA -0.022 4.098 4.120 0.000 0.000 0.303 15 V C 0.173 176.283 176.094 0.026 0.000 1.054 15 V CA 0.444 62.770 62.300 0.043 0.000 1.106 15 V CB 0.848 32.688 31.823 0.030 0.000 0.957 15 V HN 0.696 nan 8.190 nan 0.000 0.486 16 D N 2.234 122.645 120.400 0.019 0.000 2.429 16 D HA 0.240 4.880 4.640 0.000 0.000 0.255 16 D C 0.676 176.978 176.300 0.002 0.000 1.257 16 D CA -0.425 53.577 54.000 0.003 0.000 0.890 16 D CB 1.183 41.976 40.800 -0.012 0.000 1.267 16 D HN 0.531 nan 8.370 nan 0.000 0.521 17 E N 1.472 121.675 120.200 0.004 0.000 2.051 17 E HA -0.170 4.180 4.350 0.000 0.000 0.192 17 E C 0.977 177.578 176.600 0.000 0.000 0.991 17 E CA 1.630 58.033 56.400 0.004 0.000 0.799 17 E CB 0.237 29.940 29.700 0.005 0.000 0.748 17 E HN 0.451 nan 8.360 nan 0.000 0.449 18 D N -0.635 119.764 120.400 -0.002 0.000 2.087 18 D HA -0.149 4.491 4.640 0.000 0.000 0.192 18 D C 1.937 178.233 176.300 -0.007 0.000 0.993 18 D CA 1.593 55.591 54.000 -0.004 0.000 0.828 18 D CB -0.903 39.894 40.800 -0.005 0.000 0.968 18 D HN 0.391 nan 8.370 nan 0.000 0.448 19 G N 1.143 109.936 108.800 -0.012 0.000 2.440 19 G HA2 -0.275 3.685 3.960 0.000 0.000 0.218 19 G HA3 -0.275 3.685 3.960 0.000 0.000 0.218 19 G C 1.332 176.223 174.900 -0.015 0.000 1.154 19 G CA 1.053 46.141 45.100 -0.019 0.000 0.767 19 G HN 0.133 nan 8.290 nan 0.000 0.552 20 D N 0.292 120.686 120.400 -0.010 0.000 2.123 20 D HA -0.077 4.563 4.640 0.000 0.000 0.196 20 D C 2.660 178.959 176.300 -0.001 0.000 0.992 20 D CA 0.875 54.873 54.000 -0.004 0.000 0.833 20 D CB -0.183 40.619 40.800 0.003 0.000 0.954 20 D HN 0.403 nan 8.370 nan 0.000 0.455 21 Q N -0.309 119.492 119.800 0.000 0.000 2.311 21 Q HA 0.045 4.385 4.340 0.000 0.000 0.203 21 Q C 2.141 178.142 176.000 0.002 0.000 0.954 21 Q CA 0.794 56.599 55.803 0.003 0.000 0.885 21 Q CB 0.124 28.864 28.738 0.004 0.000 0.963 21 Q HN 0.249 nan 8.270 nan 0.000 0.471 22 G N 1.290 110.089 108.800 -0.002 0.000 2.402 22 G HA2 -0.199 3.761 3.960 0.000 0.000 0.216 22 G HA3 -0.199 3.761 3.960 0.000 0.000 0.216 22 G C 1.429 176.329 174.900 -0.000 0.000 1.162 22 G CA 0.323 45.422 45.100 -0.002 0.000 0.777 22 G HN 0.202 nan 8.290 nan 0.000 0.539 23 I N 0.348 120.916 120.570 -0.003 0.000 2.226 23 I HA -0.158 4.012 4.170 0.000 0.000 0.245 23 I C 2.761 178.884 176.117 0.010 0.000 1.100 23 I CA 0.398 61.699 61.300 0.000 0.000 1.374 23 I CB -0.230 37.767 38.000 -0.006 0.000 1.057 23 I HN 0.021 nan 8.210 nan 0.000 0.413 24 V N 0.944 120.864 119.914 0.011 0.000 2.255 24 V HA -0.307 3.813 4.120 0.000 0.000 0.247 24 V C 2.596 178.702 176.094 0.020 0.000 1.051 24 V CA 1.967 64.278 62.300 0.018 0.000 1.018 24 V CB -0.708 31.124 31.823 0.015 0.000 0.641 24 V HN 0.373 nan 8.190 nan 0.000 0.445 25 R N -0.523 119.985 120.500 0.015 0.000 2.097 25 R HA -0.235 4.105 4.340 0.000 0.000 0.236 25 R C 2.261 178.572 176.300 0.019 0.000 1.135 25 R CA 2.025 58.133 56.100 0.014 0.000 0.934 25 R CB -0.935 29.371 30.300 0.010 0.000 0.846 25 R HN 0.388 nan 8.270 nan 0.000 0.431 26 L N 1.758 122.992 121.223 0.017 0.000 2.021 26 L HA -0.248 4.092 4.340 0.000 0.000 0.215 26 L C 1.761 178.652 176.870 0.034 0.000 1.074 26 L CA 1.929 56.782 54.840 0.022 0.000 0.760 26 L CB -0.291 41.778 42.059 0.016 0.000 0.889 26 L HN 0.060 nan 8.230 nan 0.000 0.433 27 K N -0.738 119.686 120.400 0.040 0.000 2.155 27 K HA -0.111 4.209 4.320 0.000 0.000 0.203 27 K C 1.879 178.516 176.600 0.062 0.000 1.052 27 K CA 1.489 57.814 56.287 0.063 0.000 0.948 27 K CB -0.108 32.435 32.500 0.071 0.000 0.728 27 K HN 0.481 nan 8.250 nan 0.000 0.448 28 E N 0.533 120.758 120.200 0.042 0.000 2.481 28 E HA -0.080 4.270 4.350 0.000 0.000 0.195 28 E C 1.559 178.172 176.600 0.021 0.000 1.047 28 E CA 0.365 56.783 56.400 0.030 0.000 0.867 28 E CB 0.286 30.000 29.700 0.023 0.000 0.858 28 E HN 0.148 nan 8.360 nan 0.000 0.513 29 K N 1.009 121.425 120.400 0.026 0.000 2.400 29 K HA 0.124 4.444 4.320 0.000 0.000 0.194 29 K C 0.323 176.941 176.600 0.031 0.000 1.033 29 K CA 0.007 56.308 56.287 0.023 0.000 1.021 29 K CB 0.323 32.837 32.500 0.023 0.000 0.808 29 K HN -0.039 nan 8.250 nan 0.000 0.505 30 A N 1.663 124.508 122.820 0.042 0.000 2.488 30 A HA 0.082 4.402 4.320 0.000 0.000 0.249 30 A C 0.060 177.660 177.584 0.027 0.000 1.083 30 A CA 0.055 52.127 52.037 0.059 0.000 0.768 30 A CB 0.311 19.361 19.000 0.083 0.000 1.017 30 A HN 0.327 nan 8.150 nan 0.000 0.496 31 K N 1.170 121.597 120.400 0.045 0.000 2.374 31 K HA 0.127 4.447 4.320 0.000 0.000 0.202 31 K C -0.574 175.854 176.600 -0.287 0.000 1.040 31 K CA 0.183 56.416 56.287 -0.091 0.000 1.085 31 K CB 0.316 32.761 32.500 -0.092 0.000 0.873 31 K HN 0.799 nan 8.250 nan 0.000 0.539 32 H N 0.994 120.048 119.070 -0.026 0.000 2.924 32 H HA 0.355 4.911 4.556 0.000 0.000 0.333 32 H C -0.666 174.644 175.328 -0.031 0.000 0.979 32 H CA -0.627 55.404 56.048 -0.029 0.000 1.326 32 H CB 1.359 31.118 29.762 -0.005 0.000 1.600 32 H HN -0.060 nan 8.280 nan 0.000 0.520 33 R N 2.345 122.827 120.500 -0.031 0.000 2.744 33 R HA 0.584 4.924 4.340 0.000 0.000 0.279 33 R C -0.763 175.494 176.300 -0.072 0.000 0.977 33 R CA -1.018 55.004 56.100 -0.130 0.000 0.906 33 R CB 2.957 32.838 30.300 -0.699 0.000 1.197 33 R HN 0.657 nan 8.270 nan 0.000 0.463 34 K N -0.043 120.487 120.400 0.218 0.000 2.622 34 K HA 0.633 4.953 4.320 0.000 0.000 0.273 34 K C -1.144 175.698 176.600 0.404 0.000 0.957 34 K CA -0.941 55.492 56.287 0.243 0.000 0.861 34 K CB 1.976 34.552 32.500 0.126 0.000 1.405 34 K HN 0.831 nan 8.250 nan 0.000 0.406 35 G N 1.370 110.353 108.800 0.304 0.000 2.453 35 G HA2 -0.022 3.938 3.960 0.000 0.000 0.665 35 G HA3 -0.022 3.938 3.960 0.000 0.000 0.665 35 G C -0.495 174.503 174.900 0.164 0.000 1.411 35 G CA -0.844 44.362 45.100 0.177 0.000 0.889 35 G HN 0.533 nan 8.290 nan 0.000 0.651 36 R N 0.617 121.160 120.500 0.071 0.000 2.341 36 R HA 0.058 4.398 4.340 0.000 0.000 0.213 36 R C 2.676 178.980 176.300 0.007 0.000 1.082 36 R CA 1.853 57.985 56.100 0.054 0.000 1.017 36 R CB -0.248 30.068 30.300 0.027 0.000 0.860 36 R HN 0.832 nan 8.270 nan 0.000 0.473 37 G N -0.588 108.159 108.800 -0.087 0.000 2.432 37 G HA2 -0.242 3.718 3.960 0.000 0.000 0.219 37 G HA3 -0.242 3.718 3.960 0.000 0.000 0.219 37 G C 1.026 175.788 174.900 -0.229 0.000 1.135 37 G CA 0.414 45.385 45.100 -0.214 0.000 0.767 37 G HN 0.303 nan 8.290 nan 0.000 0.550 38 F N 1.662 121.617 119.950 0.008 0.000 2.407 38 F HA 0.182 4.709 4.527 -0.000 0.000 0.299 38 F C 2.334 178.138 175.800 0.006 0.000 1.097 38 F CA -0.185 57.819 58.000 0.007 0.000 1.422 38 F CB -0.264 38.740 39.000 0.007 0.000 1.067 38 F HN 0.179 nan 8.300 nan 0.000 0.539 65 G N 2.236 111.037 108.800 0.001 0.000 3.421 65 G HA2 0.269 4.229 3.960 0.000 0.000 0.686 65 G HA3 0.269 4.229 3.960 0.000 0.000 0.686 65 G C -2.724 172.099 174.900 -0.128 0.000 1.056 65 G CA -0.105 44.960 45.100 -0.059 0.000 0.891 65 G HN 0.747 nan 8.290 nan 0.000 0.514 66 P HA 0.401 nan 4.420 nan 0.000 0.275 66 P C -0.260 176.977 177.300 -0.104 0.000 1.227 66 P CA -0.091 62.739 63.100 -0.450 0.000 0.781 66 P CB 1.253 32.217 31.700 -1.226 0.000 0.906 67 Q N 2.214 121.981 119.800 -0.055 0.000 2.331 67 Q HA 0.331 4.671 4.340 0.000 0.000 0.267 67 Q C -0.601 175.184 176.000 -0.358 0.000 1.006 67 Q CA -0.726 54.999 55.803 -0.129 0.000 0.818 67 Q CB 1.112 29.822 28.738 -0.048 0.000 1.276 67 Q HN 0.225 nan 8.270 nan 0.000 0.450 68 R N 2.342 122.391 120.500 -0.753 0.000 2.539 68 R HA 0.462 4.802 4.340 0.000 0.000 0.275 68 R C -0.558 175.343 176.300 -0.665 0.000 1.077 68 R CA -0.001 55.364 56.100 -1.226 0.000 1.097 68 R CB 0.641 30.067 30.300 -1.456 0.000 1.018 68 R HN 0.831 nan 8.270 nan 0.000 0.483 69 S N 1.271 116.619 115.700 -0.586 0.000 2.713 69 S HA 0.091 4.561 4.470 0.000 0.000 0.277 69 S C 1.559 175.966 174.600 -0.321 0.000 1.168 69 S CA -0.451 57.497 58.200 -0.419 0.000 0.994 69 S CB 1.487 64.503 63.200 -0.307 0.000 1.054 69 S HN 0.600 nan 8.310 nan 0.000 0.555 70 V N -0.602 119.171 119.914 -0.236 0.000 2.343 70 V HA -0.047 4.073 4.120 0.000 0.000 0.247 70 V C 1.326 177.352 176.094 -0.113 0.000 1.051 70 V CA 2.134 64.339 62.300 -0.159 0.000 1.036 70 V CB -0.679 31.072 31.823 -0.120 0.000 0.654 70 V HN 0.784 nan 8.190 nan 0.000 0.451 71 E N 0.426 120.571 120.200 -0.091 0.000 2.651 71 E HA 0.496 4.846 4.350 0.000 0.000 0.208 71 E C 0.295 176.896 176.600 0.001 0.000 0.997 71 E CA 0.510 56.890 56.400 -0.033 0.000 1.020 71 E CB 0.346 30.039 29.700 -0.012 0.000 1.052 71 E HN 0.919 nan 8.360 nan 0.000 0.465 72 G N -0.499 108.267 108.800 -0.056 0.000 2.339 72 G HA2 0.046 4.006 3.960 0.000 0.000 0.275 72 G HA3 0.046 4.006 3.960 0.000 0.000 0.275 72 G C -1.837 173.008 174.900 -0.091 0.000 1.323 72 G CA -0.813 44.315 45.100 0.046 0.000 0.927 72 G HN 0.037 nan 8.290 nan 0.000 0.486 73 W N 0.335 121.770 121.300 0.226 0.000 2.429 73 W HA 0.758 5.418 4.660 0.000 0.000 0.314 73 W C 0.248 176.985 176.519 0.363 0.000 1.062 73 W CA -0.641 56.898 57.345 0.324 0.000 1.211 73 W CB 1.317 31.039 29.460 0.436 0.000 1.305 73 W HN 0.363 nan 8.180 nan 0.000 0.476 74 I N 4.553 125.439 120.570 0.526 0.000 2.377 74 I HA 0.392 4.562 4.170 0.000 0.000 0.293 74 I C -0.152 176.269 176.117 0.506 0.000 0.987 74 I CA -0.936 60.628 61.300 0.440 0.000 1.185 74 I CB 0.933 39.167 38.000 0.389 0.000 1.341 74 I HN 0.149 nan 8.210 nan 0.000 0.455 75 L N 5.109 126.544 121.223 0.353 0.000 2.334 75 L HA 0.503 4.843 4.340 0.000 0.000 0.270 75 L C -0.956 176.064 176.870 0.249 0.000 1.018 75 L CA -0.710 54.285 54.840 0.257 0.000 0.811 75 L CB 1.926 44.082 42.059 0.162 0.000 1.271 75 L HN 0.414 nan 8.230 nan 0.000 0.443 76 F N 1.953 121.930 119.950 0.045 0.000 2.427 76 F HA 0.549 5.076 4.527 0.000 0.000 0.348 76 F C -0.577 175.237 175.800 0.023 0.000 1.125 76 F CA -0.691 57.319 58.000 0.018 0.000 0.989 76 F CB 1.320 40.305 39.000 -0.025 0.000 1.165 76 F HN -0.041 nan 8.300 nan 0.000 0.442 77 V N 5.255 124.927 119.914 -0.404 0.000 2.398 77 V HA 0.565 4.685 4.120 0.000 0.000 0.286 77 V C 0.051 175.909 176.094 -0.394 0.000 1.026 77 V CA -0.387 61.746 62.300 -0.278 0.000 0.868 77 V CB 1.427 33.129 31.823 -0.201 0.000 0.982 77 V HN 0.878 nan 8.190 nan 0.000 0.443 78 T N 0.048 114.485 114.554 -0.196 0.000 2.910 78 T HA 0.585 4.935 4.350 0.000 0.000 0.287 78 T C 0.280 174.959 174.700 -0.034 0.000 1.050 78 T CA -0.228 61.802 62.100 -0.116 0.000 1.011 78 T CB 1.619 70.474 68.868 -0.021 0.000 1.195 78 T HN 0.754 nan 8.240 nan 0.000 0.540 79 S N -0.326 115.371 115.700 -0.004 0.000 3.698 79 S HA -0.124 4.346 4.470 0.000 0.000 0.338 79 S C 0.173 174.775 174.600 0.004 0.000 1.089 79 S CA 0.157 58.362 58.200 0.008 0.000 0.991 79 S CB -2.061 61.148 63.200 0.016 0.000 0.909 79 S HN 0.688 nan 8.310 nan 0.000 0.485 80 I N 1.536 122.095 120.570 -0.019 0.000 2.474 80 I HA 0.206 4.377 4.170 0.000 0.000 0.287 80 I C 1.024 177.135 176.117 -0.010 0.000 1.048 80 I CA -0.558 60.734 61.300 -0.015 0.000 1.383 80 I CB 0.546 38.508 38.000 -0.063 0.000 1.412 80 I HN 0.253 nan 8.210 nan 0.000 0.531 81 H N 5.277 124.299 119.070 -0.081 0.000 2.972 81 H HA -0.083 4.473 4.556 0.000 0.000 0.343 81 H C 1.265 176.494 175.328 -0.166 0.000 1.054 81 H CA 0.506 56.486 56.048 -0.113 0.000 1.412 81 H CB 0.795 30.492 29.762 -0.108 0.000 1.385 81 H HN 0.655 nan 8.280 nan 0.000 0.600 82 E N 2.768 122.588 120.200 -0.633 0.000 2.204 82 E HA -0.195 4.155 4.350 0.000 0.000 0.195 82 E C 0.642 176.844 176.600 -0.664 0.000 0.990 82 E CA 1.481 57.536 56.400 -0.574 0.000 0.821 82 E CB 0.012 29.308 29.700 -0.672 0.000 0.750 82 E HN 0.785 nan 8.360 nan 0.000 0.477 83 E N 0.753 120.628 120.200 -0.542 0.000 2.489 83 E HA 0.183 4.533 4.350 0.000 0.000 0.193 83 E C 0.061 176.633 176.600 -0.048 0.000 1.057 83 E CA -0.064 56.168 56.400 -0.280 0.000 0.866 83 E CB 0.579 30.229 29.700 -0.084 0.000 0.916 83 E HN 0.316 nan 8.360 nan 0.000 0.500 84 A N 1.414 124.219 122.820 -0.024 0.000 2.371 84 A HA 0.243 4.563 4.320 0.000 0.000 0.257 84 A C 0.031 177.601 177.584 -0.023 0.000 1.089 84 A CA -0.097 51.937 52.037 -0.004 0.000 0.794 84 A CB 0.549 19.554 19.000 0.007 0.000 1.029 84 A HN 0.046 nan 8.150 nan 0.000 0.488 85 Q N -0.119 119.673 119.800 -0.013 0.000 2.458 85 Q HA 0.230 4.570 4.340 0.000 0.000 0.282 85 Q C 0.454 176.441 176.000 -0.021 0.000 1.106 85 Q CA -0.737 55.057 55.803 -0.016 0.000 0.814 85 Q CB 1.916 30.653 28.738 -0.001 0.000 1.425 85 Q HN 0.952 nan 8.270 nan 0.000 0.437 86 E N 1.180 121.363 120.200 -0.029 0.000 2.108 86 E HA -0.365 3.985 4.350 0.000 0.000 0.203 86 E C 1.211 177.805 176.600 -0.011 0.000 1.022 86 E CA 2.007 58.388 56.400 -0.031 0.000 0.823 86 E CB 0.118 29.800 29.700 -0.030 0.000 0.744 86 E HN 0.688 nan 8.360 nan 0.000 0.456 87 D N 0.080 120.479 120.400 -0.001 0.000 2.133 87 D HA -0.224 4.416 4.640 0.000 0.000 0.192 87 D C 1.685 177.999 176.300 0.024 0.000 1.001 87 D CA 1.697 55.704 54.000 0.011 0.000 0.844 87 D CB 0.006 40.811 40.800 0.009 0.000 0.944 87 D HN 0.231 nan 8.370 nan 0.000 0.447 88 E N -0.107 120.106 120.200 0.021 0.000 2.150 88 E HA -0.097 4.253 4.350 0.000 0.000 0.193 88 E C 2.112 178.756 176.600 0.074 0.000 0.985 88 E CA 0.399 56.821 56.400 0.037 0.000 0.814 88 E CB -0.009 29.705 29.700 0.023 0.000 0.752 88 E HN 0.406 nan 8.360 nan 0.000 0.466 89 I N 0.423 121.025 120.570 0.053 0.000 2.193 89 I HA -0.188 3.982 4.170 0.000 0.000 0.240 89 I C 2.414 178.613 176.117 0.138 0.000 1.084 89 I CA 1.077 62.421 61.300 0.074 0.000 1.365 89 I CB -1.337 36.612 38.000 -0.085 0.000 1.064 89 I HN 0.152 nan 8.210 nan 0.000 0.410 90 Q N 1.425 121.260 119.800 0.059 0.000 2.096 90 Q HA -0.265 4.075 4.340 0.000 0.000 0.208 90 Q C 2.213 178.291 176.000 0.131 0.000 0.993 90 Q CA 2.092 57.938 55.803 0.072 0.000 0.862 90 Q CB -0.275 28.483 28.738 0.034 0.000 0.915 90 Q HN 0.367 nan 8.270 nan 0.000 0.416 91 E N 0.402 120.669 120.200 0.111 0.000 2.023 91 E HA -0.215 4.135 4.350 0.000 0.000 0.196 91 E C 1.808 178.489 176.600 0.136 0.000 1.003 91 E CA 1.524 57.984 56.400 0.099 0.000 0.809 91 E CB -0.180 29.560 29.700 0.066 0.000 0.755 91 E HN 0.403 nan 8.360 nan 0.000 0.449 92 K N -1.081 119.431 120.400 0.187 0.000 2.283 92 K HA -0.089 4.232 4.320 0.000 0.000 0.202 92 K C 1.724 178.418 176.600 0.157 0.000 1.048 92 K CA 0.710 57.092 56.287 0.159 0.000 0.948 92 K CB 0.000 32.584 32.500 0.140 0.000 0.742 92 K HN 0.036 nan 8.250 nan 0.000 0.458 93 F N -0.658 119.393 119.950 0.169 0.000 2.717 93 F HA -0.007 4.520 4.527 0.000 0.000 0.295 93 F C 2.237 178.241 175.800 0.340 0.000 1.117 93 F CA -0.114 58.063 58.000 0.295 0.000 1.361 93 F CB -0.353 38.754 39.000 0.178 0.000 1.112 93 F HN 0.185 nan 8.300 nan 0.000 0.594 94 C N -0.606 118.889 119.300 0.325 0.000 2.411 94 C HA -0.159 4.301 4.460 0.000 0.000 0.279 94 C C 2.106 177.183 174.990 0.145 0.000 1.288 94 C CA 0.729 59.877 59.018 0.216 0.000 1.764 94 C CB -0.977 26.835 27.740 0.120 0.000 1.974 94 C HN 0.281 nan 8.230 nan 0.000 0.498 95 D N -0.233 120.176 120.400 0.014 0.000 2.350 95 D HA -0.013 4.627 4.640 0.000 0.000 0.216 95 D C 1.289 177.346 176.300 -0.405 0.000 0.968 95 D CA 1.066 54.925 54.000 -0.236 0.000 0.894 95 D CB -0.369 40.172 40.800 -0.431 0.000 0.909 95 D HN 0.743 nan 8.370 nan 0.000 0.520 96 Y N -0.361 119.985 120.300 0.076 0.000 2.457 96 Y HA 0.398 4.948 4.550 0.000 0.000 0.263 96 Y C 1.505 177.381 175.900 -0.040 0.000 1.164 96 Y CA 0.061 58.140 58.100 -0.034 0.000 1.274 96 Y CB 0.981 39.344 38.460 -0.163 0.000 1.097 96 Y HN -0.099 nan 8.280 nan 0.000 0.523 97 G N 0.418 109.378 108.800 0.266 0.000 2.343 97 G HA2 0.068 4.029 3.960 0.000 0.000 0.289 97 G HA3 0.068 4.029 3.960 0.000 0.000 0.289 97 G C -1.649 173.486 174.900 0.391 0.000 1.295 97 G CA -1.092 44.178 45.100 0.283 0.000 0.869 97 G HN 0.041 nan 8.290 nan 0.000 0.522 98 E N 0.515 120.911 120.200 0.327 0.000 2.105 98 E HA 0.383 4.733 4.350 0.000 0.000 0.285 98 E C 0.512 177.220 176.600 0.180 0.000 1.055 98 E CA -0.855 55.675 56.400 0.217 0.000 0.843 98 E CB 0.649 30.439 29.700 0.151 0.000 1.067 98 E HN 0.708 nan 8.360 nan 0.000 0.398 99 I N 2.604 123.204 120.570 0.051 0.000 2.421 99 I HA 0.089 4.259 4.170 0.000 0.000 0.291 99 I C 0.443 176.540 176.117 -0.033 0.000 1.089 99 I CA -0.312 60.916 61.300 -0.119 0.000 1.354 99 I CB 0.792 38.698 38.000 -0.158 0.000 1.413 99 I HN 0.537 nan 8.210 nan 0.000 0.513 100 K N 4.803 125.192 120.400 -0.019 0.000 2.228 100 K HA 0.166 4.486 4.320 0.000 0.000 0.202 100 K C 0.137 176.740 176.600 0.005 0.000 1.051 100 K CA 0.629 56.927 56.287 0.017 0.000 0.960 100 K CB 0.050 32.577 32.500 0.045 0.000 0.743 100 K HN 0.707 nan 8.250 nan 0.000 0.458 101 N N -0.554 118.131 118.700 -0.024 0.000 2.745 101 N HA 0.318 5.058 4.740 0.000 0.000 0.256 101 N C -1.337 174.156 175.510 -0.027 0.000 1.268 101 N CA -0.485 52.566 53.050 0.001 0.000 0.887 101 N CB 2.254 40.736 38.487 -0.008 0.000 1.575 101 N HN -0.163 nan 8.380 nan 0.000 0.496 102 I N 1.271 121.871 120.570 0.050 0.000 2.534 102 I HA 0.188 4.358 4.170 0.000 0.000 0.286 102 I C -0.961 175.267 176.117 0.185 0.000 1.094 102 I CA -0.391 60.921 61.300 0.019 0.000 1.055 102 I CB 1.912 39.880 38.000 -0.054 0.000 1.225 102 I HN 0.339 nan 8.210 nan 0.000 0.435 103 H N 6.692 125.736 119.070 -0.044 0.000 2.673 103 H HA 0.317 4.873 4.556 0.000 0.000 0.293 103 H C -0.893 174.388 175.328 -0.077 0.000 1.065 103 H CA -0.814 55.222 56.048 -0.020 0.000 1.236 103 H CB 2.150 31.946 29.762 0.056 0.000 1.389 103 H HN 0.290 nan 8.280 nan 0.000 0.481 104 L N 5.226 126.422 121.223 -0.046 0.000 2.360 104 L HA 0.232 4.572 4.340 0.000 0.000 0.265 104 L C -0.431 176.322 176.870 -0.195 0.000 1.066 104 L CA -0.686 54.059 54.840 -0.157 0.000 0.929 104 L CB -0.118 41.862 42.059 -0.132 0.000 1.306 104 L HN 0.494 nan 8.230 nan 0.000 0.434 105 N N 4.183 122.712 118.700 -0.284 0.000 2.492 105 N HA 0.272 5.012 4.740 0.000 0.000 0.260 105 N C -0.605 174.773 175.510 -0.220 0.000 1.215 105 N CA 0.085 53.001 53.050 -0.223 0.000 0.923 105 N CB 1.043 39.446 38.487 -0.140 0.000 1.092 105 N HN 0.490 nan 8.380 nan 0.000 0.448 106 L N 0.470 121.628 121.223 -0.109 0.000 2.343 106 L HA 0.271 4.611 4.340 0.000 0.000 0.275 106 L C 0.885 177.738 176.870 -0.028 0.000 1.056 106 L CA -0.961 53.841 54.840 -0.062 0.000 0.804 106 L CB 0.861 42.901 42.059 -0.032 0.000 1.203 106 L HN 0.389 nan 8.230 nan 0.000 0.440 107 D N 1.909 122.308 120.400 -0.002 0.000 2.487 107 D HA -0.060 4.580 4.640 0.000 0.000 0.243 107 D C 0.863 177.163 176.300 0.000 0.000 1.154 107 D CA -0.092 53.917 54.000 0.016 0.000 0.876 107 D CB 1.008 41.829 40.800 0.036 0.000 1.161 107 D HN 0.378 nan 8.370 nan 0.000 0.478 108 R N 3.489 123.994 120.500 0.007 0.000 2.237 108 R HA -0.086 4.254 4.340 0.000 0.000 0.219 108 R C 1.892 178.181 176.300 -0.018 0.000 1.080 108 R CA 0.618 56.716 56.100 -0.003 0.000 0.995 108 R CB -0.359 29.946 30.300 0.008 0.000 0.875 108 R HN 0.567 nan 8.270 nan 0.000 0.462 109 R N -0.005 120.482 120.500 -0.023 0.000 2.103 109 R HA -0.028 4.312 4.340 0.000 0.000 0.212 109 R C 1.772 178.026 176.300 -0.077 0.000 1.107 109 R CA 1.475 57.551 56.100 -0.039 0.000 1.025 109 R CB 0.051 30.334 30.300 -0.028 0.000 0.929 109 R HN 0.239 nan 8.270 nan 0.000 0.456 110 T N -3.354 111.143 114.554 -0.095 0.000 3.054 110 T HA 0.178 4.528 4.350 0.000 0.000 0.259 110 T C 1.456 175.998 174.700 -0.263 0.000 1.092 110 T CA 0.960 62.938 62.100 -0.203 0.000 1.121 110 T CB 0.447 69.182 68.868 -0.221 0.000 0.912 110 T HN 0.462 nan 8.240 nan 0.000 0.489 111 G N 0.720 109.443 108.800 -0.129 0.000 2.253 111 G HA2 -0.214 3.746 3.960 0.000 0.000 0.251 111 G HA3 -0.214 3.746 3.960 0.000 0.000 0.251 111 G C 0.009 174.917 174.900 0.012 0.000 0.998 111 G CA 0.077 45.124 45.100 -0.088 0.000 0.621 111 G HN 0.488 nan 8.290 nan 0.000 0.524 112 F N 2.366 122.287 119.950 -0.048 0.000 2.426 112 F HA 0.549 5.076 4.527 0.000 0.000 0.309 112 F C 1.613 177.365 175.800 -0.079 0.000 1.246 112 F CA -0.785 57.178 58.000 -0.062 0.000 1.229 112 F CB 0.556 39.513 39.000 -0.071 0.000 1.255 112 F HN 0.352 nan 8.300 nan 0.000 0.558 113 S N 1.401 117.170 115.700 0.115 0.000 2.565 113 S HA 0.176 4.646 4.470 0.000 0.000 0.274 113 S C 1.041 175.602 174.600 -0.065 0.000 1.309 113 S CA -0.827 57.351 58.200 -0.037 0.000 1.043 113 S CB 1.267 64.406 63.200 -0.101 0.000 0.939 113 S HN 0.479 nan 8.310 nan 0.000 0.504 114 K N 2.483 122.800 120.400 -0.138 0.000 2.077 114 K HA -0.147 4.173 4.320 0.000 0.000 0.213 114 K C 1.585 178.150 176.600 -0.057 0.000 1.051 114 K CA 1.991 58.216 56.287 -0.104 0.000 0.929 114 K CB -1.011 31.426 32.500 -0.106 0.000 0.715 114 K HN 1.199 nan 8.250 nan 0.000 0.451 115 G N -1.055 107.662 108.800 -0.139 0.000 2.370 115 G HA2 -0.153 3.807 3.960 0.000 0.000 0.174 115 G HA3 -0.153 3.807 3.960 0.000 0.000 0.174 115 G C -0.137 174.737 174.900 -0.043 0.000 1.002 115 G CA 0.119 45.189 45.100 -0.049 0.000 0.730 115 G HN 0.323 nan 8.290 nan 0.000 0.497 116 Y N -0.850 119.372 120.300 -0.130 0.000 2.638 116 Y HA 0.903 5.453 4.550 0.000 0.000 0.339 116 Y C -0.320 175.423 175.900 -0.263 0.000 1.084 116 Y CA -1.558 56.370 58.100 -0.286 0.000 1.068 116 Y CB 1.271 39.507 38.460 -0.373 0.000 1.294 116 Y HN 1.104 nan 8.280 nan 0.000 0.480 117 A N 1.592 124.298 122.820 -0.189 0.000 2.594 117 A HA 0.661 4.981 4.320 0.000 0.000 0.296 117 A C -2.292 175.244 177.584 -0.080 0.000 1.061 117 A CA -0.898 51.061 52.037 -0.131 0.000 0.689 117 A CB 1.253 20.117 19.000 -0.226 0.000 1.280 117 A HN 0.817 nan 8.150 nan 0.000 0.406 118 L N 1.949 123.209 121.223 0.061 0.000 2.287 118 L HA 0.583 4.923 4.340 0.000 0.000 0.287 118 L C -0.888 175.955 176.870 -0.044 0.000 1.022 118 L CA -0.933 53.959 54.840 0.087 0.000 0.814 118 L CB 1.553 43.700 42.059 0.146 0.000 1.217 118 L HN 0.454 nan 8.230 nan 0.000 0.420 119 V N 2.858 122.716 119.914 -0.093 0.000 2.378 119 V HA 0.300 4.420 4.120 0.000 0.000 0.288 119 V C -0.106 175.936 176.094 -0.088 0.000 1.016 119 V CA -0.627 61.551 62.300 -0.205 0.000 0.840 119 V CB 1.775 33.344 31.823 -0.423 0.000 0.994 119 V HN 0.740 nan 8.190 nan 0.000 0.431 120 E N 4.002 124.134 120.200 -0.113 0.000 2.133 120 E HA 0.494 4.844 4.350 0.000 0.000 0.274 120 E C -1.534 175.038 176.600 -0.046 0.000 0.930 120 E CA -0.486 55.923 56.400 0.014 0.000 0.770 120 E CB 1.066 30.786 29.700 0.033 0.000 1.104 120 E HN 0.619 nan 8.360 nan 0.000 0.403 121 Y N 2.085 122.524 120.300 0.232 0.000 2.458 121 Y HA 0.123 4.673 4.550 0.000 0.000 0.322 121 Y C 1.401 177.457 175.900 0.260 0.000 1.259 121 Y CA -0.474 57.764 58.100 0.229 0.000 1.302 121 Y CB 1.140 39.740 38.460 0.233 0.000 1.314 121 Y HN 0.658 nan 8.280 nan 0.000 0.509 122 E N 0.236 120.686 120.200 0.416 0.000 2.076 122 E HA -0.042 4.308 4.350 0.000 0.000 0.190 122 E C 0.235 177.073 176.600 0.396 0.000 0.979 122 E CA 1.189 57.780 56.400 0.318 0.000 0.807 122 E CB 0.040 29.877 29.700 0.229 0.000 0.761 122 E HN 0.653 nan 8.360 nan 0.000 0.454 123 T N -3.117 111.653 114.554 0.361 0.000 2.930 123 T HA 0.265 4.615 4.350 0.000 0.000 0.290 123 T C 0.672 175.343 174.700 -0.049 0.000 1.052 123 T CA -0.188 62.063 62.100 0.251 0.000 1.017 123 T CB 1.107 70.042 68.868 0.111 0.000 1.137 123 T HN 0.208 nan 8.240 nan 0.000 0.511 124 H N 0.735 119.403 119.070 -0.670 0.000 2.389 124 H HA 0.111 4.667 4.556 0.000 0.000 0.299 124 H C 2.121 177.211 175.328 -0.397 0.000 1.081 124 H CA 2.083 57.443 56.048 -1.147 0.000 1.345 124 H CB 0.083 28.988 29.762 -1.430 0.000 1.393 124 H HN 0.694 nan 8.280 nan 0.000 0.520 125 K N 0.173 120.403 120.400 -0.282 0.000 2.009 125 K HA -0.237 4.083 4.320 0.000 0.000 0.210 125 K C 2.258 178.705 176.600 -0.256 0.000 1.049 125 K CA 2.059 58.217 56.287 -0.215 0.000 0.929 125 K CB -0.037 32.419 32.500 -0.073 0.000 0.714 125 K HN 0.494 nan 8.250 nan 0.000 0.440 126 Q N -0.147 119.521 119.800 -0.220 0.000 2.030 126 Q HA -0.174 4.167 4.340 0.000 0.000 0.204 126 Q C 2.174 177.785 176.000 -0.647 0.000 0.986 126 Q CA 1.820 57.420 55.803 -0.339 0.000 0.843 126 Q CB -0.281 28.309 28.738 -0.246 0.000 0.904 126 Q HN 0.440 nan 8.270 nan 0.000 0.420 127 A N 0.796 123.302 122.820 -0.525 0.000 1.940 127 A HA -0.192 4.128 4.320 0.000 0.000 0.219 127 A C 2.065 179.368 177.584 -0.468 0.000 1.176 127 A CA 1.375 53.174 52.037 -0.396 0.000 0.631 127 A CB -0.619 18.492 19.000 0.186 0.000 0.814 127 A HN 0.354 nan 8.150 nan 0.000 0.446 128 L N -0.468 120.494 121.223 -0.436 0.000 2.056 128 L HA 0.023 4.363 4.340 0.000 0.000 0.207 128 L C 2.650 179.313 176.870 -0.344 0.000 1.078 128 L CA 2.045 56.650 54.840 -0.391 0.000 0.749 128 L CB -0.817 41.040 42.059 -0.336 0.000 0.901 128 L HN 0.332 nan 8.230 nan 0.000 0.433 129 A N -0.299 122.334 122.820 -0.313 0.000 1.858 129 A HA -0.120 4.200 4.320 0.000 0.000 0.216 129 A C 2.473 179.769 177.584 -0.479 0.000 1.190 129 A CA 1.962 53.853 52.037 -0.242 0.000 0.617 129 A CB -1.289 17.670 19.000 -0.069 0.000 0.827 129 A HN 0.561 nan 8.150 nan 0.000 0.443 130 A N -0.114 122.315 122.820 -0.651 0.000 1.883 130 A HA -0.222 4.098 4.320 0.000 0.000 0.217 130 A C 2.158 179.330 177.584 -0.688 0.000 1.186 130 A CA 2.211 53.642 52.037 -1.010 0.000 0.624 130 A CB -0.545 18.166 19.000 -0.482 0.000 0.822 130 A HN 0.594 nan 8.150 nan 0.000 0.444 131 K N -0.340 119.782 120.400 -0.465 0.000 2.063 131 K HA -0.198 4.122 4.320 0.000 0.000 0.208 131 K C 1.803 178.206 176.600 -0.328 0.000 1.048 131 K CA 1.709 57.767 56.287 -0.381 0.000 0.928 131 K CB -0.170 32.010 32.500 -0.533 0.000 0.713 131 K HN 0.552 nan 8.250 nan 0.000 0.442 132 E N -0.193 119.817 120.200 -0.318 0.000 2.152 132 E HA -0.129 4.221 4.350 0.000 0.000 0.192 132 E C 1.888 178.351 176.600 -0.227 0.000 0.983 132 E CA 1.047 57.314 56.400 -0.221 0.000 0.818 132 E CB 0.044 29.643 29.700 -0.167 0.000 0.758 132 E HN 0.458 nan 8.360 nan 0.000 0.467 133 A N 0.895 123.509 122.820 -0.344 0.000 1.943 133 A HA 0.055 4.375 4.320 0.000 0.000 0.213 133 A C 2.162 179.557 177.584 -0.315 0.000 1.181 133 A CA 0.395 52.246 52.037 -0.310 0.000 0.653 133 A CB -0.191 18.584 19.000 -0.375 0.000 0.833 133 A HN 0.091 nan 8.150 nan 0.000 0.451 134 L N -0.519 120.441 121.223 -0.438 0.000 2.416 134 L HA 0.073 4.413 4.340 0.000 0.000 0.216 134 L C 0.745 177.497 176.870 -0.195 0.000 1.098 134 L CA -0.064 54.556 54.840 -0.366 0.000 0.840 134 L CB -0.462 41.211 42.059 -0.642 0.000 0.981 134 L HN 0.351 nan 8.230 nan 0.000 0.462 135 N N 1.057 119.656 118.700 -0.168 0.000 2.427 135 N HA 0.217 4.957 4.740 0.000 0.000 0.269 135 N C 0.881 176.347 175.510 -0.074 0.000 1.235 135 N CA 1.239 54.233 53.050 -0.093 0.000 0.934 135 N CB 0.636 39.068 38.487 -0.092 0.000 1.121 135 N HN 0.322 nan 8.380 nan 0.000 0.480 136 G N 1.472 110.244 108.800 -0.048 0.000 2.218 136 G HA2 -0.162 3.798 3.960 0.000 0.000 0.216 136 G HA3 -0.162 3.798 3.960 0.000 0.000 0.216 136 G C 0.431 175.307 174.900 -0.039 0.000 0.994 136 G CA 0.121 45.198 45.100 -0.038 0.000 0.637 136 G HN 0.931 nan 8.290 nan 0.000 0.505 137 A N 0.252 123.039 122.820 -0.054 0.000 2.267 137 A HA 0.724 5.044 4.320 0.000 0.000 0.276 137 A C 0.524 178.091 177.584 -0.029 0.000 1.336 137 A CA 0.887 52.894 52.037 -0.051 0.000 0.815 137 A CB 0.155 19.108 19.000 -0.080 0.000 1.256 137 A HN 1.365 nan 8.150 nan 0.000 0.512 138 E N -1.352 118.833 120.200 -0.025 0.000 2.356 138 E HA 0.682 5.032 4.350 0.000 0.000 0.275 138 E C -1.723 174.870 176.600 -0.011 0.000 0.904 138 E CA -0.621 55.770 56.400 -0.016 0.000 0.757 138 E CB 1.572 31.257 29.700 -0.025 0.000 1.232 138 E HN 0.413 nan 8.360 nan 0.000 0.442 139 I N 2.795 123.361 120.570 -0.007 0.000 2.466 139 I HA 0.226 4.396 4.170 0.000 0.000 0.289 139 I C 0.269 176.345 176.117 -0.068 0.000 1.026 139 I CA -1.027 60.268 61.300 -0.009 0.000 1.078 139 I CB 1.410 39.431 38.000 0.035 0.000 1.249 139 I HN 0.763 nan 8.210 nan 0.000 0.429 140 M N 5.218 124.755 119.600 -0.104 0.000 2.302 140 M HA -0.247 4.233 4.480 0.000 0.000 0.200 140 M C 1.045 177.187 176.300 -0.264 0.000 0.366 140 M CA 1.083 56.254 55.300 -0.215 0.000 0.440 140 M CB -1.520 30.890 32.600 -0.318 0.000 1.475 140 M HN 1.132 nan 8.290 nan 0.000 0.905 141 G N 0.144 108.858 108.800 -0.144 0.000 2.184 141 G HA2 -0.302 3.658 3.960 0.000 0.000 0.264 141 G HA3 -0.302 3.658 3.960 0.000 0.000 0.264 141 G C -0.211 174.641 174.900 -0.080 0.000 0.975 141 G CA 0.882 45.916 45.100 -0.111 0.000 0.642 141 G HN 0.649 nan 8.290 nan 0.000 0.536 142 Q N 0.474 120.234 119.800 -0.068 0.000 2.312 142 Q HA 0.582 4.922 4.340 0.000 0.000 0.263 142 Q C -0.211 175.790 176.000 0.002 0.000 0.995 142 Q CA -0.429 55.370 55.803 -0.005 0.000 0.853 142 Q CB 1.120 29.899 28.738 0.067 0.000 1.300 142 Q HN 0.168 nan 8.270 nan 0.000 0.448 143 T N 4.766 119.323 114.554 0.006 0.000 2.870 143 T HA 0.296 4.646 4.350 0.000 0.000 0.300 143 T C 0.321 175.028 174.700 0.012 0.000 0.989 143 T CA -0.074 62.028 62.100 0.003 0.000 1.139 143 T CB -0.129 68.740 68.868 0.001 0.000 0.920 143 T HN 0.522 nan 8.240 nan 0.000 0.537 144 I N 0.300 120.877 120.570 0.011 0.000 3.100 144 I HA 0.715 4.885 4.170 0.000 0.000 0.312 144 I C -0.573 175.551 176.117 0.012 0.000 1.063 144 I CA -1.237 60.075 61.300 0.020 0.000 1.031 144 I CB 1.621 39.648 38.000 0.045 0.000 1.243 144 I HN 0.250 nan 8.210 nan 0.000 0.483 145 Q N 1.962 121.771 119.800 0.015 0.000 2.394 145 Q HA 0.670 5.010 4.340 0.000 0.000 0.273 145 Q C -1.393 174.620 176.000 0.021 0.000 1.089 145 Q CA -0.808 55.003 55.803 0.013 0.000 0.812 145 Q CB 3.162 31.914 28.738 0.023 0.000 1.353 145 Q HN 0.635 nan 8.270 nan 0.000 0.438 146 V N 1.945 121.864 119.914 0.008 0.000 2.623 146 V HA 0.530 4.650 4.120 0.000 0.000 0.304 146 V C -0.716 175.355 176.094 -0.038 0.000 1.054 146 V CA -0.651 61.657 62.300 0.014 0.000 0.882 146 V CB 2.233 34.072 31.823 0.027 0.000 1.002 146 V HN 0.706 nan 8.190 nan 0.000 0.424 147 D N 1.381 121.781 120.400 0.000 0.000 2.636 147 D HA 0.371 5.011 4.640 0.000 0.000 0.275 147 D C -1.029 175.264 176.300 -0.013 0.000 1.130 147 D CA -0.474 53.508 54.000 -0.031 0.000 1.031 147 D CB 1.973 42.835 40.800 0.103 0.000 1.451 147 D HN 0.407 nan 8.370 nan 0.000 0.505 148 W N 0.218 121.608 121.300 0.149 0.000 2.150 148 W HA 0.187 4.847 4.660 0.000 0.000 0.341 148 W C 1.595 178.186 176.519 0.120 0.000 1.276 148 W CA -0.579 56.874 57.345 0.179 0.000 1.238 148 W CB 0.679 30.249 29.460 0.182 0.000 1.128 148 W HN 0.361 nan 8.180 nan 0.000 0.581 149 C N 1.809 121.352 119.300 0.404 0.000 2.524 149 C HA 0.289 4.749 4.460 0.000 0.000 0.284 149 C C 0.419 175.207 174.990 -0.337 0.000 1.346 149 C CA 0.084 59.098 59.018 -0.007 0.000 1.739 149 C CB -0.950 26.816 27.740 0.044 0.000 2.119 149 C HN 0.420 nan 8.230 nan 0.000 0.501 150 F N 0.633 120.667 119.950 0.139 0.000 2.532 150 F HA 0.608 5.135 4.527 0.000 0.000 0.321 150 F C 0.224 176.045 175.800 0.035 0.000 1.089 150 F CA -0.638 57.385 58.000 0.039 0.000 0.926 150 F CB 1.445 40.437 39.000 -0.013 0.000 1.168 150 F HN 0.116 nan 8.300 nan 0.000 0.459 151 V N -1.022 118.990 119.914 0.163 0.000 3.164 151 V HA 0.683 4.803 4.120 0.000 0.000 0.313 151 V C -0.686 175.432 176.094 0.040 0.000 1.188 151 V CA -1.269 61.075 62.300 0.072 0.000 1.058 151 V CB 1.914 33.769 31.823 0.052 0.000 1.110 151 V HN 0.700 nan 8.190 nan 0.000 0.453 152 K N 0.000 120.404 120.400 0.006 0.000 2.780 152 K HA 0.000 4.320 4.320 0.000 0.000 0.191 152 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 152 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 152 K HN 0.000 nan 8.250 nan 0.000 0.543