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 1ckl_1_E DATA FIRST_RESID 1 DATA SEQUENCE cEEPPTFEAM ELIGKPKPYY EIGERVDYKc KKGYFYIPPL ATHTIcDRNH DATA SEQUENCE TWLPVSDDAc YRETcPYIRD PLNGQAVPAN GTYEFGYQMH FIcNEGYYLI DATA SEQUENCE GEEILYcELK GSVAIWSGKP PIcEKV 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 1 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.207 174.090 0.195 0.000 1.270 1 c CA 0.000 56.329 56.329 0.000 0.000 1.963 1 c CB 0.000 42.207 42.510 -0.504 0.000 2.134 2 E N 0.260 120.658 120.200 0.330 0.000 4.111 2 E HA 0.324 4.674 4.350 0.000 0.000 0.312 2 E C -0.690 176.286 176.600 0.628 0.000 1.208 2 E CA -0.487 56.149 56.400 0.394 0.000 1.785 2 E CB 0.284 30.138 29.700 0.257 0.000 1.660 2 E HN 0.578 nan 8.360 nan 0.000 0.734 3 E N 2.436 122.877 120.200 0.401 0.000 2.344 3 E HA 0.092 4.442 4.350 0.000 0.000 0.270 3 E C -2.167 174.505 176.600 0.120 0.000 1.021 3 E CA -1.250 55.339 56.400 0.315 0.000 0.887 3 E CB 0.205 29.997 29.700 0.155 0.000 0.997 3 E HN 0.135 nan 8.360 nan 0.000 0.429 4 P HA 0.060 nan 4.420 nan 0.000 0.270 4 P C -2.382 174.717 177.300 -0.334 0.000 1.223 4 P CA -1.038 61.562 63.100 -0.835 0.000 0.785 4 P CB -0.152 30.852 31.700 -1.160 0.000 0.923 5 P HA 0.042 nan 4.420 nan 0.000 0.271 5 P C -0.233 176.842 177.300 -0.376 0.000 1.233 5 P CA 0.430 63.330 63.100 -0.333 0.000 0.795 5 P CB -0.013 31.410 31.700 -0.462 0.000 0.936 6 T N -1.656 112.552 114.554 -0.577 0.000 2.863 6 T HA 0.744 5.094 4.350 0.000 0.000 0.285 6 T C -0.741 173.490 174.700 -0.782 0.000 1.009 6 T CA -0.537 61.314 62.100 -0.415 0.000 0.989 6 T CB 0.644 69.397 68.868 -0.192 0.000 1.004 6 T HN 0.068 nan 8.240 nan 0.000 0.455 7 F N 0.026 119.940 119.950 -0.060 0.000 2.611 7 F HA 0.528 5.055 4.527 0.000 0.000 0.324 7 F C 1.522 177.263 175.800 -0.098 0.000 1.061 7 F CA -1.310 56.621 58.000 -0.115 0.000 0.954 7 F CB 2.047 40.918 39.000 -0.216 0.000 1.301 7 F HN 0.709 nan 8.300 nan 0.000 0.482 8 E N 0.338 120.595 120.200 0.095 0.000 2.318 8 E HA 0.065 4.415 4.350 0.000 0.000 0.193 8 E C 1.411 177.919 176.600 -0.153 0.000 0.998 8 E CA 0.873 57.279 56.400 0.011 0.000 0.859 8 E CB 0.273 30.002 29.700 0.048 0.000 0.812 8 E HN 0.713 nan 8.360 nan 0.000 0.492 9 A N 0.046 122.710 122.820 -0.260 0.000 2.085 9 A HA 0.266 4.586 4.320 0.000 0.000 0.208 9 A C 0.930 178.249 177.584 -0.442 0.000 1.191 9 A CA -0.062 51.539 52.037 -0.727 0.000 0.799 9 A CB 0.275 18.907 19.000 -0.614 0.000 0.877 9 A HN 0.111 nan 8.150 nan 0.000 0.473 10 M N 0.462 119.962 119.600 -0.167 0.000 2.404 10 M HA 0.396 4.876 4.480 0.000 0.000 0.338 10 M C -1.020 175.379 176.300 0.166 0.000 1.150 10 M CA 0.009 55.285 55.300 -0.040 0.000 1.016 10 M CB 2.090 34.564 32.600 -0.210 0.000 1.672 10 M HN 0.178 nan 8.290 nan 0.000 0.448 11 E N 1.997 122.317 120.200 0.199 0.000 2.210 11 E HA 0.381 4.731 4.350 0.000 0.000 0.266 11 E C -1.408 175.289 176.600 0.162 0.000 0.883 11 E CA -0.962 55.540 56.400 0.170 0.000 0.761 11 E CB 2.470 32.205 29.700 0.058 0.000 1.156 11 E HN 0.473 nan 8.360 nan 0.000 0.412 12 L N 3.598 124.803 121.223 -0.030 0.000 2.483 12 L HA 0.185 4.525 4.340 0.000 0.000 0.276 12 L C -0.755 175.974 176.870 -0.235 0.000 1.213 12 L CA 0.531 55.084 54.840 -0.478 0.000 0.843 12 L CB 0.356 42.110 42.059 -0.510 0.000 1.107 12 L HN 0.486 nan 8.230 nan 0.000 0.487 13 I N 4.315 124.736 120.570 -0.249 0.000 2.385 13 I HA 0.578 4.748 4.170 0.000 0.000 0.294 13 I C 0.821 176.870 176.117 -0.113 0.000 0.988 13 I CA 0.030 61.253 61.300 -0.128 0.000 1.265 13 I CB 0.846 38.787 38.000 -0.098 0.000 1.388 13 I HN 0.924 nan 8.210 nan 0.000 0.480 14 G N 5.069 113.830 108.800 -0.066 0.000 2.787 14 G HA2 -0.178 3.782 3.960 0.000 0.000 0.685 14 G HA3 -0.178 3.782 3.960 0.000 0.000 0.685 14 G C -0.767 174.111 174.900 -0.037 0.000 1.437 14 G CA -0.880 44.196 45.100 -0.040 0.000 0.872 14 G HN 0.634 nan 8.290 nan 0.000 0.566 15 K N 1.165 121.557 120.400 -0.013 0.000 2.218 15 K HA 0.435 4.755 4.320 0.000 0.000 0.276 15 K C -2.184 174.428 176.600 0.019 0.000 1.022 15 K CA -1.269 55.014 56.287 -0.006 0.000 0.946 15 K CB 0.704 33.202 32.500 -0.005 0.000 1.000 15 K HN 0.317 nan 8.250 nan 0.000 0.468 16 P HA -0.017 nan 4.420 nan 0.000 0.264 16 P C -0.771 176.556 177.300 0.045 0.000 1.183 16 P CA 0.305 63.453 63.100 0.081 0.000 0.763 16 P CB 0.477 32.207 31.700 0.050 0.000 0.807 17 K N 4.470 124.871 120.400 0.001 0.000 2.139 17 K HA 0.289 4.609 4.320 0.000 0.000 0.243 17 K C -1.558 174.943 176.600 -0.165 0.000 0.983 17 K CA -1.620 54.524 56.287 -0.238 0.000 0.890 17 K CB 0.883 32.970 32.500 -0.689 0.000 1.090 17 K HN 0.290 nan 8.250 nan 0.000 0.445 18 P HA -0.104 nan 4.420 nan 0.000 0.220 18 P C -0.478 176.864 177.300 0.070 0.000 1.154 18 P CA 1.141 64.248 63.100 0.010 0.000 0.830 18 P CB 0.350 32.061 31.700 0.018 0.000 0.803 19 Y N -0.443 119.756 120.300 -0.168 0.000 2.442 19 Y HA 0.557 5.107 4.550 0.000 0.000 0.344 19 Y C -1.494 174.261 175.900 -0.241 0.000 0.976 19 Y CA -1.523 56.514 58.100 -0.104 0.000 1.040 19 Y CB 1.295 39.710 38.460 -0.075 0.000 1.228 19 Y HN -0.276 nan 8.280 nan 0.000 0.451 20 Y N 3.752 123.643 120.300 -0.681 0.000 2.391 20 Y HA 0.370 4.920 4.550 0.000 0.000 0.341 20 Y C -0.116 175.293 175.900 -0.817 0.000 0.965 20 Y CA -1.100 56.711 58.100 -0.482 0.000 1.067 20 Y CB 1.504 39.940 38.460 -0.041 0.000 1.199 20 Y HN 0.527 nan 8.280 nan 0.000 0.450 21 E N 2.735 122.742 120.200 -0.321 0.000 2.404 21 E HA 0.153 4.503 4.350 0.000 0.000 0.261 21 E C -0.044 176.476 176.600 -0.134 0.000 1.074 21 E CA -0.149 56.168 56.400 -0.138 0.000 0.917 21 E CB 1.087 30.800 29.700 0.021 0.000 0.965 21 E HN 0.581 nan 8.360 nan 0.000 0.433 22 I N 0.985 121.465 120.570 -0.151 0.000 2.618 22 I HA 0.001 4.171 4.170 0.000 0.000 0.284 22 I C 1.419 177.453 176.117 -0.139 0.000 1.146 22 I CA 1.155 62.295 61.300 -0.267 0.000 1.425 22 I CB 0.130 37.933 38.000 -0.328 0.000 1.383 22 I HN 0.798 nan 8.210 nan 0.000 0.562 23 G N 4.326 113.045 108.800 -0.135 0.000 2.175 23 G HA2 -0.202 3.758 3.960 0.000 0.000 0.244 23 G HA3 -0.202 3.758 3.960 0.000 0.000 0.244 23 G C 0.162 175.058 174.900 -0.007 0.000 0.982 23 G CA -0.492 44.575 45.100 -0.056 0.000 0.641 23 G HN 0.630 nan 8.290 nan 0.000 0.527 24 E N 0.429 120.623 120.200 -0.011 0.000 2.354 24 E HA 0.394 4.744 4.350 0.000 0.000 0.269 24 E C 0.345 177.038 176.600 0.154 0.000 1.036 24 E CA -0.440 56.012 56.400 0.087 0.000 0.876 24 E CB 0.888 30.685 29.700 0.162 0.000 1.009 24 E HN 0.338 nan 8.360 nan 0.000 0.416 25 R N 2.580 123.181 120.500 0.167 0.000 2.437 25 R HA 0.335 4.675 4.340 0.000 0.000 0.310 25 R C -0.904 175.467 176.300 0.120 0.000 0.955 25 R CA -0.568 55.648 56.100 0.193 0.000 0.851 25 R CB 1.168 31.564 30.300 0.161 0.000 1.161 25 R HN 0.358 nan 8.270 nan 0.000 0.446 26 V N 0.331 120.277 119.914 0.054 0.000 2.581 26 V HA 0.605 4.726 4.120 0.000 0.000 0.303 26 V C -0.886 175.175 176.094 -0.054 0.000 1.041 26 V CA -0.798 61.411 62.300 -0.152 0.000 0.907 26 V CB 1.924 33.419 31.823 -0.545 0.000 0.994 26 V HN 0.705 nan 8.190 nan 0.000 0.442 27 D N 2.345 122.678 120.400 -0.112 0.000 2.481 27 D HA 0.692 5.332 4.640 0.000 0.000 0.244 27 D C -1.101 175.129 176.300 -0.117 0.000 1.057 27 D CA 0.003 53.999 54.000 -0.007 0.000 0.848 27 D CB 1.873 42.661 40.800 -0.020 0.000 1.388 27 D HN 0.649 nan 8.370 nan 0.000 0.475 28 Y N 0.334 120.589 120.300 -0.075 0.000 2.675 28 Y HA 0.568 5.118 4.550 0.000 0.000 0.328 28 Y C 0.383 176.218 175.900 -0.109 0.000 1.092 28 Y CA -0.839 57.209 58.100 -0.086 0.000 1.190 28 Y CB 1.424 39.829 38.460 -0.092 0.000 1.350 28 Y HN 0.226 nan 8.280 nan 0.000 0.525 29 K N -0.923 119.536 120.400 0.098 0.000 2.533 29 K HA 0.696 5.016 4.320 0.000 0.000 0.272 29 K C -1.951 174.641 176.600 -0.012 0.000 0.985 29 K CA -0.794 55.488 56.287 -0.008 0.000 0.876 29 K CB 1.339 33.825 32.500 -0.023 0.000 1.452 29 K HN 0.562 nan 8.250 nan 0.000 0.439 30 c N 2.118 120.701 118.600 -0.029 0.000 2.482 30 c HA 0.268 4.838 4.570 0.000 0.000 0.378 30 c C 0.129 174.220 174.090 0.001 0.000 1.284 30 c CA -0.544 55.772 56.329 -0.021 0.000 1.826 30 c CB -0.649 41.890 42.510 0.048 0.000 2.473 30 c HN 0.683 nan 8.230 nan 0.000 0.562 31 K N 2.416 122.801 120.400 -0.025 0.000 2.511 31 K HA -0.036 4.284 4.320 0.000 0.000 0.280 31 K C 0.399 177.107 176.600 0.180 0.000 1.008 31 K CA 0.425 56.748 56.287 0.060 0.000 1.050 31 K CB 0.397 32.912 32.500 0.025 0.000 0.889 31 K HN 0.584 nan 8.250 nan 0.000 0.484 32 K N 1.179 121.630 120.400 0.086 0.000 2.579 32 K HA -0.219 4.101 4.320 0.000 0.000 0.277 32 K C 0.840 177.476 176.600 0.060 0.000 0.985 32 K CA 1.601 57.907 56.287 0.031 0.000 1.088 32 K CB -0.102 32.407 32.500 0.014 0.000 0.836 32 K HN 0.803 nan 8.250 nan 0.000 0.487 33 G N 2.111 110.863 108.800 -0.080 0.000 2.141 33 G HA2 -0.272 3.688 3.960 0.000 0.000 0.242 33 G HA3 -0.272 3.688 3.960 0.000 0.000 0.242 33 G C -0.803 173.957 174.900 -0.234 0.000 0.982 33 G CA 0.270 45.302 45.100 -0.114 0.000 0.662 33 G HN 0.533 nan 8.290 nan 0.000 0.527 34 Y N -1.259 118.944 120.300 -0.163 0.000 2.545 34 Y HA 0.760 5.310 4.550 0.000 0.000 0.348 34 Y C -0.135 175.617 175.900 -0.247 0.000 1.002 34 Y CA -1.236 56.822 58.100 -0.071 0.000 1.039 34 Y CB 1.607 40.050 38.460 -0.027 0.000 1.271 34 Y HN 0.032 nan 8.280 nan 0.000 0.467 35 F N 0.740 120.560 119.950 -0.215 0.000 2.577 35 F HA 0.370 4.897 4.527 0.000 0.000 0.318 35 F C -0.764 175.050 175.800 0.023 0.000 1.065 35 F CA -1.540 56.337 58.000 -0.206 0.000 0.929 35 F CB 0.872 39.583 39.000 -0.482 0.000 1.237 35 F HN 0.302 nan 8.300 nan 0.000 0.468 36 Y N 2.383 122.799 120.300 0.195 0.000 2.299 36 Y HA 0.632 5.182 4.550 0.000 0.000 0.326 36 Y C -1.005 175.046 175.900 0.251 0.000 1.164 36 Y CA -1.239 56.966 58.100 0.175 0.000 1.234 36 Y CB 0.789 39.308 38.460 0.097 0.000 1.219 36 Y HN 0.407 nan 8.280 nan 0.000 0.497 37 I N 8.473 128.728 120.570 -0.525 0.000 2.531 37 I HA 0.368 4.538 4.170 0.000 0.000 0.283 37 I C -2.337 173.335 176.117 -0.742 0.000 1.083 37 I CA -2.975 58.078 61.300 -0.412 0.000 1.071 37 I CB 1.452 39.416 38.000 -0.059 0.000 1.210 37 I HN 0.541 nan 8.210 nan 0.000 0.450 38 P HA 0.187 nan 4.420 nan 0.000 0.272 38 P C -1.809 175.370 177.300 -0.201 0.000 1.248 38 P CA -0.491 62.373 63.100 -0.392 0.000 0.799 38 P CB 0.101 31.695 31.700 -0.176 0.000 0.997 39 P HA 0.045 nan 4.420 nan 0.000 0.217 39 P C 0.165 177.511 177.300 0.076 0.000 1.153 39 P CA 0.498 63.594 63.100 -0.006 0.000 0.843 39 P CB 0.050 31.747 31.700 -0.005 0.000 0.794 40 L N 0.591 121.847 121.223 0.054 0.000 2.781 40 L HA -0.088 4.252 4.340 0.000 0.000 0.308 40 L C 1.007 177.981 176.870 0.173 0.000 1.240 40 L CA -0.141 54.750 54.840 0.085 0.000 0.873 40 L CB -0.602 41.480 42.059 0.038 0.000 1.144 40 L HN 0.061 nan 8.230 nan 0.000 0.505 41 A N 2.593 125.479 122.820 0.109 0.000 2.388 41 A HA 0.476 4.796 4.320 0.000 0.000 0.257 41 A C 0.626 178.233 177.584 0.039 0.000 1.095 41 A CA 0.015 52.136 52.037 0.139 0.000 0.791 41 A CB 0.198 19.297 19.000 0.165 0.000 1.029 41 A HN 0.783 nan 8.150 nan 0.000 0.489 42 T N 0.570 115.164 114.554 0.066 0.000 3.438 42 T HA 0.554 4.904 4.350 0.000 0.000 0.244 42 T C -0.234 174.546 174.700 0.133 0.000 1.269 42 T CA -0.209 61.856 62.100 -0.058 0.000 1.371 42 T CB -0.775 67.985 68.868 -0.180 0.000 1.002 42 T HN 1.078 nan 8.240 nan 0.000 0.637 43 H N -1.501 117.560 119.070 -0.015 0.000 2.887 43 H HA 0.749 5.305 4.556 0.000 0.000 0.290 43 H C -1.880 173.500 175.328 0.086 0.000 1.429 43 H CA -0.628 55.476 56.048 0.094 0.000 1.137 43 H CB 1.352 31.138 29.762 0.040 0.000 1.824 43 H HN 0.254 nan 8.280 nan 0.000 0.520 44 T N -0.074 114.432 114.554 -0.078 0.000 2.749 44 T HA 0.621 4.971 4.350 0.000 0.000 0.310 44 T C -1.600 173.250 174.700 0.250 0.000 1.496 44 T CA -0.440 61.644 62.100 -0.028 0.000 1.006 44 T CB 1.402 70.334 68.868 0.106 0.000 1.457 44 T HN 0.536 nan 8.240 nan 0.000 0.497 45 I N 0.827 121.594 120.570 0.329 0.000 2.969 45 I HA 0.530 4.700 4.170 0.000 0.000 0.307 45 I C -0.373 175.766 176.117 0.036 0.000 1.149 45 I CA -0.940 60.525 61.300 0.275 0.000 1.008 45 I CB 2.135 40.205 38.000 0.117 0.000 1.232 45 I HN 0.707 nan 8.210 nan 0.000 0.435 46 c N 4.572 122.967 118.600 -0.342 0.000 2.200 46 c HA 0.464 5.034 4.570 0.000 0.000 0.328 46 c C 0.010 173.868 174.090 -0.387 0.000 1.148 46 c CA -0.465 55.437 56.329 -0.712 0.000 1.624 46 c CB -1.927 40.031 42.510 -0.920 0.000 2.167 46 c HN 0.814 nan 8.230 nan 0.000 0.484 47 D N 3.780 124.002 120.400 -0.298 0.000 2.539 47 D HA 0.261 4.901 4.640 0.000 0.000 0.276 47 D C 1.171 177.318 176.300 -0.254 0.000 1.206 47 D CA -0.790 53.080 54.000 -0.216 0.000 1.081 47 D CB 0.319 41.047 40.800 -0.121 0.000 1.142 47 D HN 0.428 nan 8.370 nan 0.000 0.595 48 R N -0.626 119.768 120.500 -0.176 0.000 2.178 48 R HA -0.241 4.099 4.340 0.000 0.000 0.257 48 R C 1.510 177.731 176.300 -0.133 0.000 1.163 48 R CA 2.576 58.584 56.100 -0.154 0.000 0.981 48 R CB -0.887 29.363 30.300 -0.084 0.000 0.878 48 R HN 0.579 nan 8.270 nan 0.000 0.454 49 N N -1.424 117.220 118.700 -0.094 0.000 2.463 49 N HA -0.073 4.667 4.740 0.000 0.000 0.181 49 N C -0.229 175.304 175.510 0.038 0.000 1.078 49 N CA 0.543 53.578 53.050 -0.025 0.000 0.902 49 N CB 0.131 38.615 38.487 -0.006 0.000 0.970 49 N HN 0.225 nan 8.380 nan 0.000 0.451 50 H N -0.996 118.007 119.070 -0.111 0.000 3.011 50 H HA -0.111 4.445 4.556 0.000 0.000 0.279 50 H C -0.667 174.533 175.328 -0.213 0.000 1.286 50 H CA 0.996 56.948 56.048 -0.160 0.000 1.135 50 H CB -1.835 27.888 29.762 -0.064 0.000 1.309 50 H HN 0.551 nan 8.280 nan 0.000 0.393 51 T N -3.392 111.073 114.554 -0.149 0.000 2.930 51 T HA 0.568 4.918 4.350 0.000 0.000 0.290 51 T C 0.278 174.814 174.700 -0.274 0.000 1.052 51 T CA -0.877 61.141 62.100 -0.136 0.000 1.017 51 T CB 2.191 71.055 68.868 -0.007 0.000 1.137 51 T HN 0.225 nan 8.240 nan 0.000 0.511 52 W N 0.558 121.867 121.300 0.014 0.000 2.381 52 W HA 0.600 5.260 4.660 0.000 0.000 0.329 52 W C 0.059 176.572 176.519 -0.011 0.000 1.157 52 W CA -1.168 56.172 57.345 -0.008 0.000 1.240 52 W CB 0.740 30.200 29.460 -0.001 0.000 1.199 52 W HN 0.540 nan 8.180 nan 0.000 0.579 53 L N 4.226 125.579 121.223 0.216 0.000 2.439 53 L HA 0.196 4.536 4.340 0.000 0.000 0.269 53 L C -1.754 175.176 176.870 0.101 0.000 1.179 53 L CA -1.765 53.134 54.840 0.099 0.000 0.828 53 L CB -0.087 41.998 42.059 0.043 0.000 1.106 53 L HN 0.051 nan 8.230 nan 0.000 0.467 54 P HA 0.113 nan 4.420 nan 0.000 0.267 54 P C -0.897 176.400 177.300 -0.005 0.000 1.200 54 P CA 0.041 63.170 63.100 0.048 0.000 0.772 54 P CB 0.972 32.689 31.700 0.028 0.000 0.855 55 V N 1.246 121.149 119.914 -0.018 0.000 3.225 55 V HA 0.638 4.758 4.120 0.000 0.000 0.293 55 V C -1.323 174.628 176.094 -0.238 0.000 1.405 55 V CA -0.271 61.940 62.300 -0.149 0.000 1.038 55 V CB 2.352 34.043 31.823 -0.221 0.000 1.123 55 V HN 0.569 nan 8.190 nan 0.000 0.447 56 S N 1.125 116.593 115.700 -0.386 0.000 2.588 56 S HA 0.462 4.932 4.470 0.000 0.000 0.275 56 S C -0.067 174.158 174.600 -0.625 0.000 1.130 56 S CA 0.093 58.010 58.200 -0.472 0.000 0.855 56 S CB 1.837 64.928 63.200 -0.181 0.000 1.116 56 S HN 1.077 nan 8.310 nan 0.000 0.472 57 D N 1.025 121.052 120.400 -0.623 0.000 2.347 57 D HA -0.071 4.569 4.640 0.000 0.000 0.215 57 D C 0.630 176.826 176.300 -0.174 0.000 0.976 57 D CA 0.459 54.195 54.000 -0.440 0.000 0.884 57 D CB -0.192 40.435 40.800 -0.288 0.000 0.915 57 D HN 0.527 nan 8.370 nan 0.000 0.526 58 D N 1.037 121.368 120.400 -0.116 0.000 2.315 58 D HA -0.123 4.517 4.640 0.000 0.000 0.211 58 D C 1.642 177.952 176.300 0.017 0.000 0.977 58 D CA 1.133 55.114 54.000 -0.032 0.000 0.894 58 D CB 0.053 40.828 40.800 -0.042 0.000 0.910 58 D HN 0.428 nan 8.370 nan 0.000 0.490 59 A N -0.222 122.615 122.820 0.027 0.000 2.238 59 A HA 0.049 4.369 4.320 0.000 0.000 0.208 59 A C 0.948 178.675 177.584 0.239 0.000 1.177 59 A CA 0.023 52.130 52.037 0.118 0.000 0.804 59 A CB 0.171 19.312 19.000 0.235 0.000 0.823 59 A HN 0.207 nan 8.150 nan 0.000 0.482 60 c N -0.438 118.281 118.600 0.198 0.000 2.417 60 c HA 0.726 5.296 4.570 0.000 0.000 0.324 60 c C -0.682 173.640 174.090 0.388 0.000 1.240 60 c CA -0.792 55.697 56.329 0.266 0.000 1.632 60 c CB 0.095 42.651 42.510 0.076 0.000 2.241 60 c HN 0.575 nan 8.230 nan 0.000 0.499 61 Y N 1.298 121.817 120.300 0.365 0.000 2.504 61 Y HA 0.761 5.311 4.550 0.000 0.000 0.344 61 Y C -0.265 175.808 175.900 0.289 0.000 1.023 61 Y CA -1.229 57.048 58.100 0.294 0.000 1.020 61 Y CB 0.946 39.464 38.460 0.097 0.000 1.282 61 Y HN 0.766 nan 8.280 nan 0.000 0.454 62 R N 0.971 121.467 120.500 -0.007 0.000 2.553 62 R HA 0.409 4.750 4.340 0.000 0.000 0.263 62 R C -0.639 175.620 176.300 -0.069 0.000 1.066 62 R CA -0.946 54.939 56.100 -0.357 0.000 1.135 62 R CB 0.713 30.557 30.300 -0.760 0.000 1.148 62 R HN 0.796 nan 8.270 nan 0.000 0.558 63 E N 1.116 121.361 120.200 0.075 0.000 2.892 63 E HA -0.113 4.237 4.350 0.000 0.000 0.273 63 E C -0.780 175.941 176.600 0.200 0.000 0.921 63 E CA 1.165 57.679 56.400 0.189 0.000 0.968 63 E CB 0.450 30.346 29.700 0.325 0.000 0.941 63 E HN 0.652 nan 8.360 nan 0.000 0.492 64 T N 1.050 115.690 114.554 0.143 0.000 2.887 64 T HA 0.559 4.909 4.350 0.000 0.000 0.288 64 T C -0.047 174.693 174.700 0.068 0.000 1.021 64 T CA -1.039 61.136 62.100 0.124 0.000 1.000 64 T CB 0.857 69.800 68.868 0.125 0.000 1.034 64 T HN 0.444 nan 8.240 nan 0.000 0.467 65 c N 2.820 121.423 118.600 0.005 0.000 2.500 65 c HA 0.537 5.107 4.570 0.000 0.000 0.367 65 c C -1.804 172.438 174.090 0.254 0.000 1.283 65 c CA -0.786 55.473 56.329 -0.117 0.000 2.456 65 c CB -0.190 41.774 42.510 -0.911 0.000 2.457 65 c HN 0.727 nan 8.230 nan 0.000 0.632 66 P HA 0.078 nan 4.420 nan 0.000 0.272 66 P C -0.686 177.027 177.300 0.689 0.000 1.230 66 P CA -0.185 63.164 63.100 0.415 0.000 0.788 66 P CB 0.210 32.109 31.700 0.332 0.000 0.949 67 Y N 2.379 122.850 120.300 0.285 0.000 2.683 67 Y HA 0.163 4.714 4.550 0.000 0.000 0.340 67 Y C -0.073 176.044 175.900 0.362 0.000 1.245 67 Y CA 0.105 58.354 58.100 0.248 0.000 1.485 67 Y CB -0.043 38.411 38.460 -0.009 0.000 1.328 67 Y HN 0.172 nan 8.280 nan 0.000 0.603 68 I N 7.444 127.805 120.570 -0.349 0.000 2.448 68 I HA 0.310 4.480 4.170 0.000 0.000 0.281 68 I C -0.089 175.618 176.117 -0.684 0.000 1.027 68 I CA -0.727 60.340 61.300 -0.389 0.000 1.111 68 I CB 0.998 38.888 38.000 -0.183 0.000 1.236 68 I HN 0.533 nan 8.210 nan 0.000 0.452 69 R N 3.758 123.886 120.500 -0.620 0.000 2.698 69 R HA 0.023 4.363 4.340 0.000 0.000 0.266 69 R C -0.318 175.899 176.300 -0.139 0.000 1.026 69 R CA -0.138 55.750 56.100 -0.354 0.000 1.102 69 R CB 0.413 30.627 30.300 -0.143 0.000 0.978 69 R HN 0.482 nan 8.270 nan 0.000 0.436 70 D N 5.141 125.530 120.400 -0.018 0.000 2.520 70 D HA -0.011 4.629 4.640 0.000 0.000 0.243 70 D C -1.920 174.361 176.300 -0.033 0.000 1.160 70 D CA -0.388 53.631 54.000 0.032 0.000 0.877 70 D CB 0.464 41.297 40.800 0.055 0.000 1.150 70 D HN 0.246 nan 8.370 nan 0.000 0.494 71 P HA -0.108 nan 4.420 nan 0.000 0.266 71 P C 0.253 177.507 177.300 -0.076 0.000 1.180 71 P CA 0.045 63.044 63.100 -0.167 0.000 0.765 71 P CB 0.469 32.004 31.700 -0.276 0.000 0.806 72 L N 2.267 123.441 121.223 -0.082 0.000 2.827 72 L HA -0.030 4.310 4.340 0.000 0.000 0.293 72 L C 0.216 177.097 176.870 0.017 0.000 1.156 72 L CA 0.568 55.387 54.840 -0.036 0.000 1.145 72 L CB -1.765 40.265 42.059 -0.048 0.000 1.474 72 L HN 0.467 nan 8.230 nan 0.000 0.442 73 N N 2.030 120.744 118.700 0.023 0.000 3.383 73 N HA -0.017 4.723 4.740 0.000 0.000 0.251 73 N C -0.183 175.390 175.510 0.104 0.000 1.104 73 N CA 0.895 53.977 53.050 0.054 0.000 0.677 73 N CB -0.993 37.600 38.487 0.176 0.000 1.140 73 N HN 0.999 nan 8.380 nan 0.000 0.579 74 G N -0.901 107.927 108.800 0.047 0.000 2.336 74 G HA2 0.279 4.239 3.960 0.000 0.000 0.300 74 G HA3 0.279 4.239 3.960 0.000 0.000 0.300 74 G C -1.998 172.939 174.900 0.060 0.000 1.375 74 G CA -0.930 44.209 45.100 0.066 0.000 0.885 74 G HN 0.048 nan 8.290 nan 0.000 0.599 75 Q N -0.327 119.526 119.800 0.088 0.000 2.241 75 Q HA 0.589 4.929 4.340 0.000 0.000 0.254 75 Q C 0.001 176.123 176.000 0.204 0.000 0.917 75 Q CA -0.407 55.462 55.803 0.110 0.000 0.919 75 Q CB 2.046 30.834 28.738 0.083 0.000 1.237 75 Q HN 0.994 nan 8.270 nan 0.000 0.434 76 A N 3.035 125.990 122.820 0.225 0.000 2.650 76 A HA 0.275 4.595 4.320 0.000 0.000 0.320 76 A C -0.298 177.315 177.584 0.048 0.000 1.466 76 A CA -0.410 51.827 52.037 0.334 0.000 1.099 76 A CB 0.097 19.289 19.000 0.320 0.000 1.136 76 A HN 0.455 nan 8.150 nan 0.000 0.532 77 V N 5.528 125.406 119.914 -0.060 0.000 2.406 77 V HA 0.473 4.594 4.120 0.000 0.000 0.272 77 V C -2.328 173.662 176.094 -0.173 0.000 1.043 77 V CA -2.009 60.239 62.300 -0.086 0.000 0.915 77 V CB 1.593 33.382 31.823 -0.056 0.000 0.988 77 V HN 0.688 nan 8.190 nan 0.000 0.466 78 P HA 0.404 nan 4.420 nan 0.000 0.297 78 P C -0.557 176.663 177.300 -0.134 0.000 1.342 78 P CA -0.245 62.772 63.100 -0.138 0.000 0.801 78 P CB 1.533 33.185 31.700 -0.081 0.000 0.920 79 A N 4.090 126.798 122.820 -0.186 0.000 2.313 79 A HA 0.297 4.617 4.320 0.000 0.000 0.261 79 A C 0.799 178.326 177.584 -0.095 0.000 1.090 79 A CA -0.137 51.773 52.037 -0.210 0.000 0.807 79 A CB -0.839 17.948 19.000 -0.356 0.000 1.055 79 A HN 0.688 nan 8.150 nan 0.000 0.492 80 N N -0.879 117.772 118.700 -0.083 0.000 2.828 80 N HA -0.194 4.546 4.740 0.000 0.000 0.248 80 N C 0.783 176.173 175.510 -0.200 0.000 1.044 80 N CA 1.202 54.184 53.050 -0.115 0.000 0.851 80 N CB -1.724 36.724 38.487 -0.065 0.000 1.136 80 N HN 1.938 nan 8.380 nan 0.000 0.572 81 G N 0.031 108.757 108.800 -0.124 0.000 2.473 81 G HA2 -0.295 3.665 3.960 0.000 0.000 0.307 81 G HA3 -0.295 3.665 3.960 0.000 0.000 0.307 81 G C 0.069 174.914 174.900 -0.092 0.000 0.937 81 G CA 1.601 46.647 45.100 -0.090 0.000 0.947 81 G HN 0.777 nan 8.290 nan 0.000 0.513 82 T N -2.412 112.080 114.554 -0.104 0.000 2.889 82 T HA 0.513 4.863 4.350 0.000 0.000 0.315 82 T C -0.330 174.427 174.700 0.094 0.000 1.291 82 T CA -0.614 61.452 62.100 -0.056 0.000 1.028 82 T CB 1.066 69.760 68.868 -0.289 0.000 1.235 82 T HN 0.147 nan 8.240 nan 0.000 0.491 83 Y N 1.375 121.680 120.300 0.008 0.000 2.658 83 Y HA 0.415 4.965 4.550 0.000 0.000 0.276 83 Y C 1.031 176.945 175.900 0.024 0.000 1.167 83 Y CA -0.521 57.630 58.100 0.085 0.000 1.230 83 Y CB 0.394 38.921 38.460 0.112 0.000 1.144 83 Y HN 0.538 nan 8.280 nan 0.000 0.529 84 E N 0.421 120.728 120.200 0.178 0.000 2.349 84 E HA 0.203 4.553 4.350 0.000 0.000 0.262 84 E C -0.432 176.285 176.600 0.195 0.000 1.088 84 E CA -0.913 55.583 56.400 0.159 0.000 0.899 84 E CB 0.795 30.583 29.700 0.147 0.000 1.044 84 E HN 0.170 nan 8.360 nan 0.000 0.420 85 F N -0.136 119.850 119.950 0.060 0.000 2.471 85 F HA 0.452 4.979 4.527 0.000 0.000 0.353 85 F C 1.153 176.867 175.800 -0.144 0.000 1.113 85 F CA 0.053 58.014 58.000 -0.065 0.000 1.262 85 F CB 0.424 39.368 39.000 -0.094 0.000 1.146 85 F HN 0.563 nan 8.300 nan 0.000 0.578 86 G N 1.450 110.251 108.800 0.003 0.000 2.201 86 G HA2 -0.205 3.755 3.960 0.000 0.000 0.212 86 G HA3 -0.205 3.755 3.960 0.000 0.000 0.212 86 G C -0.535 173.913 174.900 -0.753 0.000 0.994 86 G CA -0.064 44.817 45.100 -0.366 0.000 0.644 86 G HN 0.837 nan 8.290 nan 0.000 0.508 87 Y N 0.475 120.820 120.300 0.076 0.000 2.686 87 Y HA 0.768 5.318 4.550 0.000 0.000 0.330 87 Y C 0.391 176.323 175.900 0.054 0.000 1.082 87 Y CA -0.598 57.532 58.100 0.051 0.000 1.158 87 Y CB 1.110 39.575 38.460 0.009 0.000 1.333 87 Y HN 0.375 nan 8.280 nan 0.000 0.519 88 Q N 0.487 120.400 119.800 0.188 0.000 2.495 88 Q HA 0.691 5.031 4.340 0.000 0.000 0.287 88 Q C -1.723 174.303 176.000 0.043 0.000 1.078 88 Q CA -1.269 54.570 55.803 0.061 0.000 0.793 88 Q CB 2.960 31.524 28.738 -0.289 0.000 1.459 88 Q HN 0.692 nan 8.270 nan 0.000 0.422 89 M N 1.544 121.083 119.600 -0.102 0.000 2.404 89 M HA 0.412 4.892 4.480 0.000 0.000 0.338 89 M C -1.352 174.651 176.300 -0.495 0.000 1.150 89 M CA -0.109 54.939 55.300 -0.420 0.000 1.016 89 M CB 1.456 33.491 32.600 -0.943 0.000 1.672 89 M HN 0.761 nan 8.290 nan 0.000 0.448 90 H N 2.160 120.822 119.070 -0.680 0.000 2.915 90 H HA 0.690 5.246 4.556 0.000 0.000 0.298 90 H C -1.423 173.384 175.328 -0.867 0.000 1.516 90 H CA -0.623 55.093 56.048 -0.554 0.000 1.480 90 H CB 1.495 31.096 29.762 -0.267 0.000 1.847 90 H HN 0.571 nan 8.280 nan 0.000 0.806 91 F N 0.935 120.899 119.950 0.023 0.000 2.639 91 F HA 0.235 4.762 4.527 0.000 0.000 0.326 91 F C -0.980 174.823 175.800 0.004 0.000 1.150 91 F CA -0.675 57.310 58.000 -0.026 0.000 1.057 91 F CB 1.139 40.088 39.000 -0.084 0.000 1.300 91 F HN 0.161 nan 8.300 nan 0.000 0.486 92 I N 2.158 122.850 120.570 0.203 0.000 2.474 92 I HA 0.310 4.480 4.170 0.000 0.000 0.294 92 I C -0.379 175.811 176.117 0.120 0.000 1.005 92 I CA -0.701 60.678 61.300 0.133 0.000 1.113 92 I CB 1.690 39.749 38.000 0.099 0.000 1.289 92 I HN 0.560 nan 8.210 nan 0.000 0.436 93 c N 5.914 124.575 118.600 0.102 0.000 2.347 93 c HA 0.306 4.876 4.570 0.000 0.000 0.353 93 c C 0.771 174.946 174.090 0.143 0.000 1.273 93 c CA -0.560 55.840 56.329 0.118 0.000 1.861 93 c CB -0.313 42.239 42.510 0.070 0.000 2.420 93 c HN 0.669 nan 8.230 nan 0.000 0.542 94 N N 3.281 122.076 118.700 0.159 0.000 2.225 94 N HA -0.053 4.687 4.740 0.000 0.000 0.257 94 N C 0.281 175.863 175.510 0.121 0.000 1.252 94 N CA 0.624 53.736 53.050 0.103 0.000 0.833 94 N CB 0.476 38.980 38.487 0.029 0.000 1.068 94 N HN 0.649 nan 8.380 nan 0.000 0.468 95 E N 0.516 120.761 120.200 0.074 0.000 2.452 95 E HA 0.086 4.436 4.350 0.000 0.000 0.261 95 E C 1.044 177.694 176.600 0.084 0.000 0.987 95 E CA 0.767 57.213 56.400 0.077 0.000 0.926 95 E CB 0.305 30.034 29.700 0.048 0.000 0.934 95 E HN 0.770 nan 8.360 nan 0.000 0.452 96 G N 2.479 111.346 108.800 0.111 0.000 2.175 96 G HA2 -0.277 3.683 3.960 0.000 0.000 0.244 96 G HA3 -0.277 3.683 3.960 0.000 0.000 0.244 96 G C -0.371 174.668 174.900 0.230 0.000 0.982 96 G CA 0.277 45.449 45.100 0.119 0.000 0.641 96 G HN 0.420 nan 8.290 nan 0.000 0.527 97 Y N 0.022 120.353 120.300 0.051 0.000 2.545 97 Y HA 0.664 5.214 4.550 0.000 0.000 0.348 97 Y C 0.183 176.146 175.900 0.103 0.000 1.002 97 Y CA -2.243 55.886 58.100 0.048 0.000 1.039 97 Y CB 1.270 39.729 38.460 -0.001 0.000 1.271 97 Y HN 0.398 nan 8.280 nan 0.000 0.467 98 Y N 2.519 122.758 120.300 -0.101 0.000 2.732 98 Y HA 0.890 5.440 4.550 0.000 0.000 0.327 98 Y C -1.699 174.089 175.900 -0.186 0.000 1.162 98 Y CA -1.575 56.465 58.100 -0.099 0.000 1.238 98 Y CB 0.886 39.303 38.460 -0.071 0.000 1.443 98 Y HN 0.370 nan 8.280 nan 0.000 0.584 99 L N 0.375 121.500 121.223 -0.163 0.000 2.434 99 L HA 0.754 5.094 4.340 0.000 0.000 0.260 99 L C -1.470 175.267 176.870 -0.220 0.000 0.983 99 L CA -0.952 53.722 54.840 -0.275 0.000 0.820 99 L CB 2.500 44.504 42.059 -0.092 0.000 1.361 99 L HN 0.682 nan 8.230 nan 0.000 0.410 100 I N 1.398 121.810 120.570 -0.263 0.000 2.610 100 I HA 0.802 4.972 4.170 0.000 0.000 0.289 100 I C 0.329 176.358 176.117 -0.147 0.000 1.163 100 I CA -0.050 61.149 61.300 -0.167 0.000 1.044 100 I CB 1.885 39.772 38.000 -0.188 0.000 1.251 100 I HN 1.062 nan 8.210 nan 0.000 0.424 101 G N 5.615 114.363 108.800 -0.086 0.000 2.152 101 G HA2 0.039 3.999 3.960 0.000 0.000 0.058 101 G HA3 0.039 3.999 3.960 0.000 0.000 0.058 101 G C -1.418 173.467 174.900 -0.025 0.000 0.966 101 G CA -0.563 44.492 45.100 -0.074 0.000 1.149 101 G HN 0.406 nan 8.290 nan 0.000 0.402 102 E N 0.332 120.533 120.200 0.002 0.000 2.256 102 E HA 0.442 4.792 4.350 0.000 0.000 0.267 102 E C 0.385 177.033 176.600 0.080 0.000 0.892 102 E CA -0.734 55.692 56.400 0.045 0.000 0.775 102 E CB 2.563 32.305 29.700 0.069 0.000 1.207 102 E HN 0.582 nan 8.360 nan 0.000 0.420 103 E N 1.381 121.602 120.200 0.035 0.000 2.086 103 E HA 0.067 4.417 4.350 0.000 0.000 0.190 103 E C 0.253 176.778 176.600 -0.125 0.000 0.975 103 E CA 0.573 56.977 56.400 0.005 0.000 0.813 103 E CB 0.442 30.120 29.700 -0.037 0.000 0.768 103 E HN 0.438 nan 8.360 nan 0.000 0.457 104 I N 0.991 121.445 120.570 -0.192 0.000 2.797 104 I HA 0.345 4.515 4.170 0.000 0.000 0.307 104 I C -0.442 175.533 176.117 -0.237 0.000 1.033 104 I CA -0.736 60.331 61.300 -0.389 0.000 1.071 104 I CB 2.017 39.726 38.000 -0.484 0.000 1.255 104 I HN -0.049 nan 8.210 nan 0.000 0.445 105 L N 3.755 124.769 121.223 -0.347 0.000 2.434 105 L HA 0.480 4.820 4.340 0.000 0.000 0.260 105 L C -1.668 175.141 176.870 -0.101 0.000 0.983 105 L CA -0.746 54.043 54.840 -0.085 0.000 0.820 105 L CB 2.578 44.586 42.059 -0.084 0.000 1.361 105 L HN 0.399 nan 8.230 nan 0.000 0.410 106 Y N 0.956 121.434 120.300 0.295 0.000 2.341 106 Y HA 0.341 4.891 4.550 0.000 0.000 0.337 106 Y C 0.122 176.177 175.900 0.259 0.000 1.014 106 Y CA -0.603 57.656 58.100 0.265 0.000 1.111 106 Y CB 1.708 40.240 38.460 0.120 0.000 1.194 106 Y HN 0.412 nan 8.280 nan 0.000 0.462 107 c N 4.307 122.985 118.600 0.129 0.000 2.239 107 c HA 0.732 5.302 4.570 0.000 0.000 0.325 107 c C -0.324 173.751 174.090 -0.026 0.000 1.231 107 c CA 0.026 56.143 56.329 -0.355 0.000 1.652 107 c CB -1.205 40.847 42.510 -0.764 0.000 2.284 107 c HN 0.958 nan 8.230 nan 0.000 0.499 108 E N 3.452 123.643 120.200 -0.016 0.000 2.433 108 E HA 0.691 5.041 4.350 0.000 0.000 0.278 108 E C -1.128 175.377 176.600 -0.158 0.000 0.976 108 E CA -0.645 55.763 56.400 0.013 0.000 0.793 108 E CB 1.506 31.215 29.700 0.014 0.000 1.311 108 E HN 0.780 nan 8.360 nan 0.000 0.460 109 L N -0.457 120.510 121.223 -0.428 0.000 2.358 109 L HA 0.720 5.060 4.340 0.000 0.000 0.268 109 L C -0.450 176.243 176.870 -0.295 0.000 1.032 109 L CA -0.851 53.713 54.840 -0.460 0.000 0.805 109 L CB 1.454 42.992 42.059 -0.867 0.000 1.253 109 L HN 0.345 nan 8.230 nan 0.000 0.452 110 K N 1.181 121.454 120.400 -0.212 0.000 2.626 110 K HA 0.404 4.724 4.320 0.000 0.000 0.223 110 K C 0.241 176.769 176.600 -0.120 0.000 0.992 110 K CA 0.438 56.642 56.287 -0.139 0.000 1.024 110 K CB 0.997 33.446 32.500 -0.085 0.000 1.225 110 K HN 1.083 nan 8.250 nan 0.000 0.498 111 G N 1.986 110.708 108.800 -0.130 0.000 2.675 111 G HA2 -0.321 3.640 3.960 0.000 0.000 0.312 111 G HA3 -0.321 3.640 3.960 0.000 0.000 0.312 111 G C 0.334 175.180 174.900 -0.090 0.000 1.186 111 G CA 0.524 45.567 45.100 -0.094 0.000 0.965 111 G HN 0.481 nan 8.290 nan 0.000 0.548 112 S N 0.245 115.912 115.700 -0.056 0.000 2.552 112 S HA 0.626 5.096 4.470 0.000 0.000 0.246 112 S C -0.309 174.281 174.600 -0.017 0.000 1.019 112 S CA 0.594 58.775 58.200 -0.031 0.000 1.045 112 S CB 0.506 63.700 63.200 -0.011 0.000 0.784 112 S HN 1.221 nan 8.310 nan 0.000 0.453 113 V N 0.725 120.613 119.914 -0.042 0.000 3.108 113 V HA 0.590 4.710 4.120 0.000 0.000 0.287 113 V C -1.493 174.559 176.094 -0.069 0.000 1.436 113 V CA -0.957 61.328 62.300 -0.025 0.000 1.001 113 V CB 1.968 33.789 31.823 -0.003 0.000 1.141 113 V HN 0.282 nan 8.190 nan 0.000 0.443 114 A N 5.981 128.772 122.820 -0.048 0.000 2.301 114 A HA 0.891 5.212 4.320 0.000 0.000 0.298 114 A C -0.660 176.849 177.584 -0.125 0.000 1.185 114 A CA -0.268 51.715 52.037 -0.090 0.000 0.830 114 A CB 0.342 19.352 19.000 0.017 0.000 1.112 114 A HN 0.702 nan 8.150 nan 0.000 0.508 115 I N 0.308 120.792 120.570 -0.144 0.000 2.957 115 I HA 0.380 4.550 4.170 0.000 0.000 0.310 115 I C -0.754 175.290 176.117 -0.121 0.000 1.063 115 I CA -0.725 60.512 61.300 -0.105 0.000 1.033 115 I CB 1.922 39.919 38.000 -0.006 0.000 1.230 115 I HN 0.787 nan 8.210 nan 0.000 0.447 116 W N 1.820 123.166 121.300 0.078 0.000 2.381 116 W HA 0.227 4.887 4.660 0.000 0.000 0.329 116 W C 1.427 177.995 176.519 0.082 0.000 1.157 116 W CA -0.393 57.001 57.345 0.082 0.000 1.240 116 W CB 1.232 30.739 29.460 0.078 0.000 1.199 116 W HN 0.468 nan 8.180 nan 0.000 0.579 117 S N 1.247 117.198 115.700 0.420 0.000 2.419 117 S HA -0.007 4.463 4.470 0.000 0.000 0.235 117 S C 0.771 175.494 174.600 0.205 0.000 1.019 117 S CA 1.245 59.611 58.200 0.277 0.000 0.982 117 S CB -0.226 63.183 63.200 0.348 0.000 0.789 117 S HN 0.757 nan 8.310 nan 0.000 0.490 118 G N 0.283 109.215 108.800 0.220 0.000 2.696 118 G HA2 0.480 4.440 3.960 0.000 0.000 0.151 118 G HA3 0.480 4.440 3.960 0.000 0.000 0.151 118 G C -1.739 173.228 174.900 0.112 0.000 1.197 118 G CA -0.703 44.479 45.100 0.136 0.000 1.053 118 G HN -0.007 nan 8.290 nan 0.000 0.546 119 K N 0.970 121.396 120.400 0.044 0.000 2.350 119 K HA 0.555 4.875 4.320 0.000 0.000 0.241 119 K C -2.677 173.879 176.600 -0.074 0.000 0.994 119 K CA -1.849 54.429 56.287 -0.014 0.000 0.839 119 K CB 2.090 34.575 32.500 -0.026 0.000 1.244 119 K HN 0.352 nan 8.250 nan 0.000 0.443 120 P HA 0.159 nan 4.420 nan 0.000 0.276 120 P C -2.391 174.658 177.300 -0.418 0.000 1.243 120 P CA -1.053 61.804 63.100 -0.404 0.000 0.768 120 P CB -0.227 31.194 31.700 -0.465 0.000 0.856 121 P HA 0.161 nan 4.420 nan 0.000 0.267 121 P C 0.263 177.347 177.300 -0.360 0.000 1.209 121 P CA 0.235 63.136 63.100 -0.331 0.000 0.763 121 P CB 0.770 32.306 31.700 -0.273 0.000 0.816 122 I N 3.007 123.421 120.570 -0.261 0.000 2.638 122 I HA 0.072 4.242 4.170 0.000 0.000 0.286 122 I C 1.004 176.953 176.117 -0.279 0.000 1.088 122 I CA -0.137 61.021 61.300 -0.238 0.000 1.397 122 I CB 0.701 38.597 38.000 -0.173 0.000 1.414 122 I HN 0.355 nan 8.210 nan 0.000 0.566 123 c N 4.801 123.239 118.600 -0.271 0.000 2.364 123 c HA 0.495 5.065 4.570 0.000 0.000 0.356 123 c C 0.153 173.810 174.090 -0.723 0.000 1.201 123 c CA -0.071 55.989 56.329 -0.448 0.000 2.227 123 c CB 1.034 43.353 42.510 -0.319 0.000 2.387 123 c HN 0.709 nan 8.230 nan 0.000 0.546 124 E N 1.882 121.420 120.200 -1.105 0.000 2.293 124 E HA 0.568 4.918 4.350 0.000 0.000 0.270 124 E C -0.798 175.184 176.600 -1.031 0.000 0.879 124 E CA -0.495 55.296 56.400 -1.015 0.000 0.756 124 E CB 1.207 30.363 29.700 -0.906 0.000 1.208 124 E HN 0.532 nan 8.360 nan 0.000 0.428 125 K N 1.698 121.885 120.400 -0.355 0.000 2.526 125 K HA 0.816 5.136 4.320 0.000 0.000 0.256 125 K C -1.204 175.523 176.600 0.212 0.000 1.035 125 K CA -0.653 55.719 56.287 0.142 0.000 1.011 125 K CB 1.157 33.881 32.500 0.372 0.000 1.343 125 K HN 0.316 nan 8.250 nan 0.000 0.510 126 V N 0.000 120.051 119.914 0.229 0.000 2.409 126 V HA 0.000 4.120 4.120 0.000 0.000 0.244 126 V CA 0.000 62.408 62.300 0.180 0.000 1.235 126 V CB 0.000 31.937 31.823 0.190 0.000 1.184 126 V HN 0.000 nan 8.190 nan 0.000 0.556