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 1mx2_1_A DATA FIRST_RESID 5 DATA SEQUENCE WGNELASAAA RGDLEQLTSL LQNNVNVNAQ NGFGRTALQV MKLGNPEIAR DATA SEQUENCE RLLLRGANPD LKDRTGNAVI HDAARAGFLD TLQTLLEFQA DVNIEDNEGN DATA SEQUENCE LPLHLAAKEG HLRVVEFLVK HTASNVGHRN HKGDTACDLA RLYGRNEVVS DATA SEQUENCE LMQANG 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.498 176.519 -0.036 0.000 1.175 5 W CA 0.000 57.329 57.345 -0.027 0.000 1.226 5 W CB 0.000 29.445 29.460 -0.025 0.000 1.126 6 G N 1.327 110.199 108.800 0.120 0.000 2.476 6 G HA2 -0.371 3.590 3.960 0.001 0.000 0.218 6 G HA3 -0.371 3.590 3.960 0.001 0.000 0.218 6 G C 1.416 176.327 174.900 0.020 0.000 1.164 6 G CA 2.121 47.250 45.100 0.048 0.000 0.768 6 G HN 0.206 nan 8.290 nan 0.000 0.560 7 N N 0.867 119.574 118.700 0.010 0.000 2.058 7 N HA -0.044 4.696 4.740 0.001 0.000 0.191 7 N C 2.205 177.733 175.510 0.031 0.000 1.037 7 N CA 1.536 54.585 53.050 -0.002 0.000 0.848 7 N CB -0.360 38.125 38.487 -0.004 0.000 1.021 7 N HN 0.369 nan 8.380 nan 0.000 0.422 8 E N 0.299 120.548 120.200 0.082 0.000 2.085 8 E HA -0.135 4.215 4.350 0.001 0.000 0.194 8 E C 1.840 178.483 176.600 0.072 0.000 0.994 8 E CA 0.498 56.962 56.400 0.107 0.000 0.801 8 E CB -0.401 29.428 29.700 0.215 0.000 0.743 8 E HN 0.196 nan 8.360 nan 0.000 0.453 9 L N 0.483 121.751 121.223 0.075 0.000 2.017 9 L HA -0.134 4.206 4.340 0.001 0.000 0.208 9 L C 2.117 178.982 176.870 -0.008 0.000 1.073 9 L CA 2.125 56.979 54.840 0.023 0.000 0.745 9 L CB -0.885 41.187 42.059 0.022 0.000 0.894 9 L HN 0.145 nan 8.230 nan 0.000 0.432 10 A N -1.813 120.996 122.820 -0.019 0.000 1.908 10 A HA -0.249 4.071 4.320 0.001 0.000 0.218 10 A C 2.531 180.100 177.584 -0.025 0.000 1.181 10 A CA 2.042 54.050 52.037 -0.048 0.000 0.627 10 A CB -1.151 17.790 19.000 -0.099 0.000 0.818 10 A HN 0.533 nan 8.150 nan 0.000 0.445 11 S N -0.445 115.254 115.700 -0.002 0.000 2.356 11 S HA -0.064 4.407 4.470 0.001 0.000 0.223 11 S C 2.211 176.816 174.600 0.009 0.000 1.032 11 S CA 1.678 59.889 58.200 0.018 0.000 1.005 11 S CB -0.524 62.695 63.200 0.033 0.000 0.867 11 S HN 0.850 nan 8.310 nan 0.000 0.449 12 A N 1.415 124.237 122.820 0.002 0.000 1.908 12 A HA 0.145 4.465 4.320 0.001 0.000 0.218 12 A C 2.480 180.050 177.584 -0.023 0.000 1.181 12 A CA 2.015 54.046 52.037 -0.009 0.000 0.627 12 A CB -1.443 17.547 19.000 -0.016 0.000 0.818 12 A HN 0.775 nan 8.150 nan 0.000 0.445 13 A N -0.144 122.658 122.820 -0.030 0.000 1.877 13 A HA 0.155 4.476 4.320 0.001 0.000 0.216 13 A C 2.526 180.086 177.584 -0.040 0.000 1.186 13 A CA 2.169 54.180 52.037 -0.044 0.000 0.620 13 A CB -1.124 17.845 19.000 -0.052 0.000 0.822 13 A HN 1.146 nan 8.150 nan 0.000 0.443 14 A N -0.433 122.375 122.820 -0.022 0.000 1.978 14 A HA -0.173 4.147 4.320 0.001 0.000 0.220 14 A C 2.185 179.763 177.584 -0.011 0.000 1.170 14 A CA 1.582 53.615 52.037 -0.006 0.000 0.636 14 A CB -0.414 18.604 19.000 0.030 0.000 0.810 14 A HN 0.544 nan 8.150 nan 0.000 0.448 15 R N -1.605 118.889 120.500 -0.010 0.000 2.297 15 R HA 0.178 4.518 4.340 0.001 0.000 0.197 15 R C 1.196 177.481 176.300 -0.025 0.000 0.943 15 R CA 0.500 56.594 56.100 -0.011 0.000 1.038 15 R CB -0.098 30.201 30.300 -0.002 0.000 0.957 15 R HN 0.680 nan 8.270 nan 0.000 0.484 16 G N 1.915 110.692 108.800 -0.039 0.000 2.176 16 G HA2 -0.254 3.706 3.960 0.001 0.000 0.252 16 G HA3 -0.254 3.706 3.960 0.001 0.000 0.252 16 G C -0.389 174.487 174.900 -0.039 0.000 1.024 16 G CA 0.330 45.400 45.100 -0.050 0.000 0.755 16 G HN 0.356 nan 8.290 nan 0.000 0.507 17 D N 0.336 120.717 120.400 -0.032 0.000 2.494 17 D HA 0.317 4.957 4.640 0.001 0.000 0.217 17 D C 1.690 177.969 176.300 -0.035 0.000 1.153 17 D CA -0.606 53.377 54.000 -0.028 0.000 0.954 17 D CB 0.448 41.237 40.800 -0.019 0.000 1.034 17 D HN 0.137 nan 8.370 nan 0.000 0.518 18 L N 4.004 125.204 121.223 -0.038 0.000 2.012 18 L HA -0.128 4.212 4.340 0.001 0.000 0.210 18 L C 2.002 178.847 176.870 -0.042 0.000 1.073 18 L CA 1.975 56.789 54.840 -0.043 0.000 0.748 18 L CB -0.517 41.517 42.059 -0.041 0.000 0.891 18 L HN 0.447 nan 8.230 nan 0.000 0.431 19 E N -1.081 119.097 120.200 -0.036 0.000 2.070 19 E HA -0.347 4.003 4.350 0.001 0.000 0.197 19 E C 2.192 178.767 176.600 -0.042 0.000 1.004 19 E CA 1.597 57.976 56.400 -0.036 0.000 0.805 19 E CB -0.173 29.510 29.700 -0.028 0.000 0.744 19 E HN 0.602 nan 8.360 nan 0.000 0.451 20 Q N 0.606 120.384 119.800 -0.036 0.000 2.119 20 Q HA -0.145 4.195 4.340 0.001 0.000 0.201 20 Q C 2.132 178.100 176.000 -0.053 0.000 0.972 20 Q CA 1.317 57.097 55.803 -0.038 0.000 0.847 20 Q CB -0.419 28.306 28.738 -0.022 0.000 0.903 20 Q HN 0.403 nan 8.270 nan 0.000 0.433 21 L N 0.137 121.329 121.223 -0.052 0.000 1.994 21 L HA -0.174 4.166 4.340 0.001 0.000 0.208 21 L C 2.338 179.159 176.870 -0.082 0.000 1.071 21 L CA 2.515 57.317 54.840 -0.063 0.000 0.745 21 L CB -1.037 40.986 42.059 -0.060 0.000 0.892 21 L HN 0.543 nan 8.230 nan 0.000 0.431 22 T N -3.265 111.244 114.554 -0.074 0.000 2.759 22 T HA -0.201 4.149 4.350 0.001 0.000 0.269 22 T C 2.032 176.673 174.700 -0.098 0.000 1.042 22 T CA 1.593 63.645 62.100 -0.080 0.000 1.140 22 T CB -1.064 67.766 68.868 -0.063 0.000 0.864 22 T HN 0.575 nan 8.240 nan 0.000 0.455 23 S N 1.644 117.286 115.700 -0.098 0.000 2.368 23 S HA 0.014 4.484 4.470 0.001 0.000 0.224 23 S C 2.008 176.495 174.600 -0.189 0.000 1.029 23 S CA 0.697 58.825 58.200 -0.120 0.000 0.988 23 S CB -0.840 62.302 63.200 -0.096 0.000 0.838 23 S HN 0.288 nan 8.310 nan 0.000 0.462 24 L N 1.304 122.410 121.223 -0.195 0.000 2.201 24 L HA 0.257 4.597 4.340 0.001 0.000 0.212 24 L C 2.124 178.803 176.870 -0.317 0.000 1.105 24 L CA 1.213 55.873 54.840 -0.299 0.000 0.775 24 L CB -0.844 41.106 42.059 -0.181 0.000 0.913 24 L HN 0.377 nan 8.230 nan 0.000 0.440 25 L N -0.995 120.106 121.223 -0.203 0.000 2.622 25 L HA -0.094 4.247 4.340 0.001 0.000 0.233 25 L C 1.906 178.674 176.870 -0.171 0.000 1.156 25 L CA 0.096 54.835 54.840 -0.167 0.000 0.866 25 L CB -0.311 41.679 42.059 -0.116 0.000 0.980 25 L HN 0.312 nan 8.230 nan 0.000 0.448 26 Q N -0.488 119.189 119.800 -0.206 0.000 2.432 26 Q HA 0.100 4.441 4.340 0.001 0.000 0.205 26 Q C 0.388 176.265 176.000 -0.204 0.000 0.945 26 Q CA 0.318 56.018 55.803 -0.172 0.000 0.924 26 Q CB 0.111 28.756 28.738 -0.155 0.000 1.016 26 Q HN 0.514 nan 8.270 nan 0.000 0.503 27 N N 1.249 119.752 118.700 -0.329 0.000 2.434 27 N HA 0.002 4.742 4.740 0.001 0.000 0.266 27 N C -0.030 175.378 175.510 -0.171 0.000 1.223 27 N CA -0.230 52.615 53.050 -0.342 0.000 0.972 27 N CB 0.308 38.283 38.487 -0.854 0.000 1.207 27 N HN -0.055 nan 8.380 nan 0.000 0.525 28 N N 0.612 119.288 118.700 -0.040 0.000 2.807 28 N HA 0.136 4.877 4.740 0.001 0.000 0.259 28 N C -1.182 174.374 175.510 0.076 0.000 1.149 28 N CA -0.168 52.893 53.050 0.019 0.000 1.042 28 N CB -0.062 38.455 38.487 0.051 0.000 1.367 28 N HN 0.215 nan 8.380 nan 0.000 0.516 29 V N 2.583 122.515 119.914 0.030 0.000 2.850 29 V HA 0.491 4.612 4.120 0.001 0.000 0.315 29 V C -0.516 175.606 176.094 0.046 0.000 1.064 29 V CA -1.007 61.348 62.300 0.091 0.000 0.979 29 V CB 1.774 33.632 31.823 0.058 0.000 1.039 29 V HN 0.695 nan 8.190 nan 0.000 0.452 30 N N 3.350 122.084 118.700 0.057 0.000 2.485 30 N HA 0.199 4.940 4.740 0.001 0.000 0.243 30 N C 0.597 176.113 175.510 0.010 0.000 0.987 30 N CA 0.052 53.116 53.050 0.024 0.000 0.940 30 N CB 1.411 39.911 38.487 0.023 0.000 1.122 30 N HN 0.563 nan 8.380 nan 0.000 0.509 31 V N 0.698 120.605 119.914 -0.011 0.000 3.026 31 V HA -0.026 4.095 4.120 0.001 0.000 0.265 31 V C 0.661 176.737 176.094 -0.031 0.000 1.121 31 V CA 1.238 63.522 62.300 -0.028 0.000 1.142 31 V CB -0.607 31.187 31.823 -0.049 0.000 0.730 31 V HN 0.581 nan 8.190 nan 0.000 0.503 32 N N 1.262 119.948 118.700 -0.023 0.000 2.279 32 N HA 0.422 5.163 4.740 0.001 0.000 0.226 32 N C 0.469 175.965 175.510 -0.024 0.000 1.126 32 N CA 0.659 53.694 53.050 -0.025 0.000 0.846 32 N CB 0.919 39.395 38.487 -0.019 0.000 1.050 32 N HN 0.651 nan 8.380 nan 0.000 0.502 33 A N 0.780 123.588 122.820 -0.020 0.000 2.366 33 A HA 0.264 4.584 4.320 0.001 0.000 0.272 33 A C 0.487 178.043 177.584 -0.046 0.000 1.135 33 A CA -0.327 51.697 52.037 -0.021 0.000 0.804 33 A CB 0.673 19.672 19.000 -0.003 0.000 1.064 33 A HN 0.211 nan 8.150 nan 0.000 0.499 34 Q N 1.253 121.019 119.800 -0.055 0.000 2.354 34 Q HA 0.152 4.492 4.340 0.001 0.000 0.244 34 Q C 0.474 176.405 176.000 -0.116 0.000 0.969 34 Q CA -0.501 55.247 55.803 -0.092 0.000 0.885 34 Q CB 0.769 29.462 28.738 -0.076 0.000 1.241 34 Q HN 0.932 nan 8.270 nan 0.000 0.461 35 N N -0.158 118.419 118.700 -0.205 0.000 2.645 35 N HA 0.121 4.861 4.740 0.001 0.000 0.308 35 N C 1.056 176.453 175.510 -0.188 0.000 1.335 35 N CA 0.145 53.060 53.050 -0.224 0.000 0.909 35 N CB -0.634 37.639 38.487 -0.357 0.000 1.109 35 N HN 0.558 nan 8.380 nan 0.000 0.555 36 G N -0.932 107.787 108.800 -0.134 0.000 2.475 36 G HA2 -0.155 3.805 3.960 0.001 0.000 0.220 36 G HA3 -0.155 3.805 3.960 0.001 0.000 0.220 36 G C 0.438 175.437 174.900 0.165 0.000 1.125 36 G CA 1.008 46.146 45.100 0.063 0.000 0.755 36 G HN 0.615 nan 8.290 nan 0.000 0.565 37 F N -1.177 118.773 119.950 0.001 0.000 2.879 37 F HA 0.605 5.132 4.527 0.000 0.000 0.354 37 F C 1.042 176.844 175.800 0.003 0.000 1.291 37 F CA -2.067 55.934 58.000 0.002 0.000 1.238 37 F CB -0.225 38.776 39.000 0.002 0.000 1.005 37 F HN 0.106 nan 8.300 nan 0.000 0.508 38 G N 1.551 110.311 108.800 -0.066 0.000 2.323 38 G HA2 -0.306 3.654 3.960 0.001 0.000 0.292 38 G HA3 -0.306 3.654 3.960 0.001 0.000 0.292 38 G C 0.019 174.852 174.900 -0.112 0.000 1.040 38 G CA -0.023 45.038 45.100 -0.065 0.000 0.942 38 G HN 0.618 nan 8.290 nan 0.000 0.506 39 R N -0.282 120.060 120.500 -0.264 0.000 2.628 39 R HA 0.603 4.944 4.340 0.001 0.000 0.288 39 R C 0.693 176.865 176.300 -0.213 0.000 0.980 39 R CA -0.137 55.830 56.100 -0.223 0.000 0.891 39 R CB 1.461 31.594 30.300 -0.278 0.000 1.188 39 R HN 0.333 nan 8.270 nan 0.000 0.450 40 T N -0.801 113.679 114.554 -0.123 0.000 2.849 40 T HA 0.284 4.634 4.350 0.001 0.000 0.284 40 T C 1.420 176.061 174.700 -0.098 0.000 1.004 40 T CA -0.212 61.828 62.100 -0.099 0.000 1.021 40 T CB 1.559 70.389 68.868 -0.064 0.000 1.013 40 T HN 0.621 nan 8.240 nan 0.000 0.527 41 A N 0.831 123.602 122.820 -0.082 0.000 1.940 41 A HA -0.031 4.289 4.320 0.001 0.000 0.219 41 A C 2.139 179.683 177.584 -0.068 0.000 1.176 41 A CA 1.678 53.672 52.037 -0.072 0.000 0.631 41 A CB -1.039 17.925 19.000 -0.060 0.000 0.814 41 A HN 0.842 nan 8.150 nan 0.000 0.446 42 L N -0.364 120.819 121.223 -0.067 0.000 2.141 42 L HA -0.160 4.180 4.340 0.001 0.000 0.209 42 L C 2.415 179.255 176.870 -0.050 0.000 1.094 42 L CA 2.124 56.925 54.840 -0.065 0.000 0.763 42 L CB -0.539 41.480 42.059 -0.067 0.000 0.908 42 L HN 0.498 nan 8.230 nan 0.000 0.437 43 Q N -1.075 118.699 119.800 -0.043 0.000 2.123 43 Q HA -0.099 4.241 4.340 0.001 0.000 0.199 43 Q C 1.957 177.950 176.000 -0.011 0.000 0.966 43 Q CA 1.810 57.600 55.803 -0.021 0.000 0.845 43 Q CB -0.113 28.613 28.738 -0.019 0.000 0.907 43 Q HN 0.615 nan 8.270 nan 0.000 0.439 44 V N -2.183 117.715 119.914 -0.027 0.000 3.647 44 V HA 0.161 4.281 4.120 0.001 0.000 0.279 44 V C 0.861 176.945 176.094 -0.016 0.000 1.314 44 V CA -0.226 62.076 62.300 0.003 0.000 1.125 44 V CB -0.548 31.277 31.823 0.004 0.000 0.907 44 V HN 0.244 nan 8.190 nan 0.000 0.434 45 M N 2.229 121.802 119.600 -0.044 0.000 2.240 45 M HA 0.069 4.549 4.480 0.001 0.000 0.346 45 M C 0.305 176.552 176.300 -0.088 0.000 1.236 45 M CA 0.475 55.735 55.300 -0.067 0.000 0.986 45 M CB 0.270 32.820 32.600 -0.083 0.000 1.786 45 M HN 0.392 nan 8.290 nan 0.000 0.457 46 K N 6.022 126.362 120.400 -0.100 0.000 2.338 46 K HA 0.284 4.604 4.320 0.001 0.000 0.290 46 K C -0.841 175.609 176.600 -0.250 0.000 1.069 46 K CA -0.399 55.805 56.287 -0.137 0.000 0.941 46 K CB 0.247 32.687 32.500 -0.099 0.000 1.023 46 K HN 0.759 nan 8.250 nan 0.000 0.477 47 L N 2.963 123.946 121.223 -0.400 0.000 2.499 47 L HA 0.018 4.358 4.340 0.001 0.000 0.281 47 L C 1.355 177.682 176.870 -0.906 0.000 1.234 47 L CA 1.054 55.437 54.840 -0.762 0.000 0.839 47 L CB 0.235 41.563 42.059 -1.218 0.000 1.104 47 L HN 1.099 nan 8.230 nan 0.000 0.500 48 G N 1.186 109.529 108.800 -0.761 0.000 2.131 48 G HA2 -0.230 3.731 3.960 0.001 0.000 0.223 48 G HA3 -0.230 3.731 3.960 0.001 0.000 0.223 48 G C 0.081 174.891 174.900 -0.150 0.000 0.990 48 G CA -0.355 44.560 45.100 -0.309 0.000 0.671 48 G HN 0.670 nan 8.290 nan 0.000 0.521 49 N N 0.448 119.047 118.700 -0.167 0.000 2.733 49 N HA 0.234 4.975 4.740 0.001 0.000 0.271 49 N C -1.688 173.767 175.510 -0.092 0.000 1.720 49 N CA -0.611 52.376 53.050 -0.106 0.000 0.803 49 N CB 1.884 40.306 38.487 -0.109 0.000 1.208 49 N HN 0.186 nan 8.380 nan 0.000 0.498 50 P HA -0.157 nan 4.420 nan 0.000 0.221 50 P C 1.066 178.337 177.300 -0.048 0.000 1.145 50 P CA 1.225 64.294 63.100 -0.052 0.000 0.795 50 P CB 0.730 32.411 31.700 -0.031 0.000 0.775 51 E N 0.262 120.434 120.200 -0.047 0.000 2.158 51 E HA -0.057 4.294 4.350 0.001 0.000 0.191 51 E C 2.083 178.644 176.600 -0.067 0.000 0.982 51 E CA 0.610 56.983 56.400 -0.045 0.000 0.823 51 E CB -1.007 28.672 29.700 -0.037 0.000 0.766 51 E HN 0.207 nan 8.360 nan 0.000 0.468 52 I N 0.133 120.658 120.570 -0.075 0.000 2.252 52 I HA -0.220 3.950 4.170 0.001 0.000 0.245 52 I C 2.245 178.299 176.117 -0.105 0.000 1.102 52 I CA 0.997 62.246 61.300 -0.085 0.000 1.385 52 I CB -0.343 37.607 38.000 -0.083 0.000 1.064 52 I HN 0.182 nan 8.210 nan 0.000 0.414 53 A N 0.654 123.409 122.820 -0.109 0.000 1.898 53 A HA -0.224 4.096 4.320 0.001 0.000 0.216 53 A C 2.421 179.885 177.584 -0.200 0.000 1.181 53 A CA 1.500 53.458 52.037 -0.133 0.000 0.620 53 A CB -0.582 18.356 19.000 -0.103 0.000 0.819 53 A HN 0.303 nan 8.150 nan 0.000 0.442 54 R N -0.849 119.550 120.500 -0.168 0.000 2.073 54 R HA -0.139 4.201 4.340 0.001 0.000 0.234 54 R C 2.317 178.455 176.300 -0.271 0.000 1.134 54 R CA 1.379 57.341 56.100 -0.230 0.000 0.952 54 R CB -0.188 30.080 30.300 -0.053 0.000 0.850 54 R HN 0.288 nan 8.270 nan 0.000 0.433 55 R N 0.567 120.970 120.500 -0.161 0.000 2.096 55 R HA -0.110 4.230 4.340 0.001 0.000 0.235 55 R C 2.271 178.471 176.300 -0.167 0.000 1.127 55 R CA 1.102 57.119 56.100 -0.137 0.000 0.968 55 R CB -0.720 29.523 30.300 -0.095 0.000 0.861 55 R HN 0.358 nan 8.270 nan 0.000 0.440 56 L N 0.165 121.278 121.223 -0.183 0.000 2.072 56 L HA -0.087 4.253 4.340 0.001 0.000 0.205 56 L C 2.366 179.098 176.870 -0.229 0.000 1.079 56 L CA 0.866 55.604 54.840 -0.170 0.000 0.752 56 L CB -0.384 41.590 42.059 -0.142 0.000 0.906 56 L HN 0.087 nan 8.230 nan 0.000 0.436 57 L N -1.064 119.930 121.223 -0.381 0.000 2.093 57 L HA -0.212 4.128 4.340 0.001 0.000 0.208 57 L C 2.466 179.023 176.870 -0.521 0.000 1.085 57 L CA 0.456 54.965 54.840 -0.552 0.000 0.755 57 L CB -0.430 40.987 42.059 -1.070 0.000 0.904 57 L HN 0.215 nan 8.230 nan 0.000 0.435 58 L N -0.155 120.773 121.223 -0.492 0.000 2.079 58 L HA -0.162 4.178 4.340 0.001 0.000 0.210 58 L C 2.387 179.211 176.870 -0.078 0.000 1.081 58 L CA 1.662 56.395 54.840 -0.179 0.000 0.752 58 L CB -0.873 41.127 42.059 -0.098 0.000 0.896 58 L HN 0.186 nan 8.230 nan 0.000 0.433 59 R N -0.421 120.016 120.500 -0.106 0.000 2.320 59 R HA 0.206 4.547 4.340 0.001 0.000 0.211 59 R C 0.974 177.244 176.300 -0.049 0.000 0.931 59 R CA 0.690 56.753 56.100 -0.063 0.000 1.071 59 R CB -0.448 29.811 30.300 -0.068 0.000 1.025 59 R HN 0.452 nan 8.270 nan 0.000 0.495 60 G N 0.033 108.800 108.800 -0.056 0.000 2.131 60 G HA2 -0.267 3.693 3.960 0.001 0.000 0.223 60 G HA3 -0.267 3.693 3.960 0.001 0.000 0.223 60 G C 0.206 175.081 174.900 -0.040 0.000 0.990 60 G CA 0.039 45.122 45.100 -0.028 0.000 0.671 60 G HN 0.496 nan 8.290 nan 0.000 0.521 61 A N -0.003 122.771 122.820 -0.077 0.000 2.520 61 A HA 0.506 4.826 4.320 0.001 0.000 0.245 61 A C 0.575 178.130 177.584 -0.048 0.000 1.072 61 A CA 0.634 52.629 52.037 -0.070 0.000 0.761 61 A CB 0.077 19.016 19.000 -0.101 0.000 1.004 61 A HN 0.803 nan 8.150 nan 0.000 0.499 62 N N 3.806 122.489 118.700 -0.028 0.000 2.405 62 N HA 0.192 4.933 4.740 0.001 0.000 0.260 62 N C -1.337 174.165 175.510 -0.013 0.000 1.152 62 N CA -1.620 51.423 53.050 -0.011 0.000 0.948 62 N CB 0.961 39.445 38.487 -0.005 0.000 1.111 62 N HN 0.437 nan 8.380 nan 0.000 0.485 63 P HA -0.024 nan 4.420 nan 0.000 0.227 63 P C -0.147 177.151 177.300 -0.003 0.000 1.161 63 P CA 0.844 63.941 63.100 -0.005 0.000 0.788 63 P CB 0.397 32.105 31.700 0.013 0.000 0.822 64 D N -0.031 120.371 120.400 0.002 0.000 2.349 64 D HA 0.075 4.715 4.640 0.001 0.000 0.224 64 D C 0.994 177.301 176.300 0.012 0.000 1.029 64 D CA 0.112 54.113 54.000 0.001 0.000 0.879 64 D CB -0.247 40.556 40.800 0.005 0.000 0.906 64 D HN 0.250 nan 8.370 nan 0.000 0.528 65 L N 1.009 122.239 121.223 0.011 0.000 2.543 65 L HA -0.020 4.320 4.340 0.001 0.000 0.285 65 L C 0.872 177.762 176.870 0.034 0.000 1.236 65 L CA 0.773 55.623 54.840 0.017 0.000 0.871 65 L CB 0.342 42.404 42.059 0.005 0.000 1.121 65 L HN -0.281 nan 8.230 nan 0.000 0.501 66 K N 1.338 121.762 120.400 0.041 0.000 2.267 66 K HA 0.348 4.669 4.320 0.001 0.000 0.246 66 K C -0.897 175.733 176.600 0.049 0.000 0.954 66 K CA -0.932 55.391 56.287 0.060 0.000 0.824 66 K CB 1.755 34.296 32.500 0.068 0.000 1.167 66 K HN 0.550 nan 8.250 nan 0.000 0.431 67 D N -0.128 120.305 120.400 0.055 0.000 2.539 67 D HA 0.103 4.743 4.640 0.001 0.000 0.276 67 D C 0.923 177.249 176.300 0.044 0.000 1.206 67 D CA -0.598 53.432 54.000 0.051 0.000 1.081 67 D CB 0.532 41.369 40.800 0.061 0.000 1.142 67 D HN 0.445 nan 8.370 nan 0.000 0.595 68 R N -1.287 119.239 120.500 0.044 0.000 2.117 68 R HA -0.169 4.171 4.340 0.001 0.000 0.243 68 R C 1.610 177.927 176.300 0.027 0.000 1.143 68 R CA 1.783 57.904 56.100 0.036 0.000 0.968 68 R CB -0.542 29.780 30.300 0.036 0.000 0.863 68 R HN 0.565 nan 8.270 nan 0.000 0.444 69 T N -1.119 113.448 114.554 0.021 0.000 3.215 69 T HA 0.103 4.454 4.350 0.001 0.000 0.254 69 T C 0.805 175.499 174.700 -0.009 0.000 1.149 69 T CA 0.900 63.002 62.100 0.003 0.000 1.042 69 T CB -0.268 68.596 68.868 -0.007 0.000 0.966 69 T HN 0.638 nan 8.240 nan 0.000 0.534 70 G N 1.452 110.261 108.800 0.015 0.000 2.160 70 G HA2 -0.251 3.709 3.960 0.001 0.000 0.251 70 G HA3 -0.251 3.709 3.960 0.001 0.000 0.251 70 G C -0.072 174.849 174.900 0.034 0.000 1.008 70 G CA 0.098 45.214 45.100 0.026 0.000 0.724 70 G HN 0.640 nan 8.290 nan 0.000 0.514 71 N N 0.516 119.238 118.700 0.037 0.000 2.434 71 N HA 0.623 5.363 4.740 0.001 0.000 0.272 71 N C 0.414 176.057 175.510 0.222 0.000 1.040 71 N CA 0.179 53.287 53.050 0.097 0.000 0.956 71 N CB 0.715 39.215 38.487 0.021 0.000 1.108 71 N HN 0.504 nan 8.380 nan 0.000 0.481 72 A N 2.209 125.289 122.820 0.433 0.000 2.281 72 A HA 0.332 4.652 4.320 0.001 0.000 0.329 72 A C 1.346 179.002 177.584 0.120 0.000 1.122 72 A CA -0.638 51.498 52.037 0.165 0.000 0.850 72 A CB 0.784 19.801 19.000 0.028 0.000 1.207 72 A HN 0.506 nan 8.150 nan 0.000 0.495 73 V N 1.189 121.133 119.914 0.050 0.000 2.380 73 V HA -0.271 3.849 4.120 0.001 0.000 0.251 73 V C 2.221 178.340 176.094 0.040 0.000 1.063 73 V CA 2.425 64.748 62.300 0.039 0.000 1.055 73 V CB -1.044 30.782 31.823 0.004 0.000 0.657 73 V HN 0.831 nan 8.190 nan 0.000 0.455 74 I N -0.759 119.806 120.570 -0.008 0.000 2.454 74 I HA -0.290 3.880 4.170 0.001 0.000 0.254 74 I C 2.401 178.533 176.117 0.025 0.000 1.156 74 I CA 1.611 62.901 61.300 -0.017 0.000 1.433 74 I CB -0.150 37.805 38.000 -0.076 0.000 1.082 74 I HN 0.413 nan 8.210 nan 0.000 0.432 75 H N 0.310 119.411 119.070 0.051 0.000 2.321 75 H HA -0.184 4.373 4.556 0.000 0.000 0.300 75 H C 1.810 177.179 175.328 0.068 0.000 1.087 75 H CA 1.739 57.819 56.048 0.053 0.000 1.319 75 H CB 0.045 29.829 29.762 0.037 0.000 1.379 75 H HN 0.344 nan 8.280 nan 0.000 0.501 76 D N 0.348 120.869 120.400 0.202 0.000 2.117 76 D HA -0.134 4.507 4.640 0.001 0.000 0.197 76 D C 2.283 178.691 176.300 0.180 0.000 0.987 76 D CA 1.121 55.215 54.000 0.157 0.000 0.829 76 D CB -0.434 40.435 40.800 0.115 0.000 0.961 76 D HN 0.420 nan 8.370 nan 0.000 0.460 77 A N 1.301 124.216 122.820 0.159 0.000 1.858 77 A HA -0.091 4.229 4.320 0.001 0.000 0.216 77 A C 2.365 180.047 177.584 0.165 0.000 1.190 77 A CA 2.511 54.665 52.037 0.196 0.000 0.617 77 A CB -0.861 18.212 19.000 0.121 0.000 0.827 77 A HN 0.244 nan 8.150 nan 0.000 0.443 78 A N -0.405 122.497 122.820 0.138 0.000 1.902 78 A HA -0.181 4.139 4.320 0.001 0.000 0.217 78 A C 2.252 179.948 177.584 0.186 0.000 1.181 78 A CA 1.917 54.037 52.037 0.138 0.000 0.623 78 A CB -0.491 18.596 19.000 0.144 0.000 0.818 78 A HN 0.580 nan 8.150 nan 0.000 0.443 79 R N -0.447 120.162 120.500 0.182 0.000 2.092 79 R HA -0.009 4.331 4.340 0.001 0.000 0.231 79 R C 1.714 178.170 176.300 0.259 0.000 1.119 79 R CA 1.367 57.577 56.100 0.184 0.000 0.970 79 R CB -0.277 30.098 30.300 0.126 0.000 0.864 79 R HN 0.403 nan 8.270 nan 0.000 0.440 80 A N -0.580 122.336 122.820 0.159 0.000 2.345 80 A HA 0.303 4.623 4.320 0.001 0.000 0.225 80 A C 1.091 178.299 177.584 -0.626 0.000 1.243 80 A CA 0.375 52.417 52.037 0.008 0.000 0.875 80 A CB 0.077 19.205 19.000 0.213 0.000 0.929 80 A HN 0.526 nan 8.150 nan 0.000 0.502 81 G N -1.148 107.184 108.800 -0.780 0.000 2.176 81 G HA2 -0.268 3.693 3.960 0.001 0.000 0.252 81 G HA3 -0.268 3.693 3.960 0.001 0.000 0.252 81 G C -0.144 174.346 174.900 -0.683 0.000 1.024 81 G CA 0.212 44.645 45.100 -1.112 0.000 0.755 81 G HN 0.377 nan 8.290 nan 0.000 0.507 82 F N 0.234 120.065 119.950 -0.198 0.000 2.499 82 F HA 0.466 4.994 4.527 0.002 0.000 0.353 82 F C 1.575 177.304 175.800 -0.118 0.000 1.196 82 F CA -0.844 57.077 58.000 -0.132 0.000 1.244 82 F CB 0.763 39.710 39.000 -0.088 0.000 1.577 82 F HN 0.110 nan 8.300 nan 0.000 0.614 83 L N 1.629 122.831 121.223 -0.036 0.000 1.989 83 L HA -0.221 4.119 4.340 0.001 0.000 0.211 83 L C 1.977 178.776 176.870 -0.118 0.000 1.071 83 L CA 1.990 56.769 54.840 -0.102 0.000 0.749 83 L CB -0.533 41.431 42.059 -0.158 0.000 0.890 83 L HN 0.384 nan 8.230 nan 0.000 0.431 84 D N -1.059 119.296 120.400 -0.075 0.000 2.133 84 D HA -0.217 4.423 4.640 0.001 0.000 0.192 84 D C 1.989 178.260 176.300 -0.048 0.000 1.001 84 D CA 2.180 56.135 54.000 -0.076 0.000 0.844 84 D CB -0.367 40.413 40.800 -0.033 0.000 0.944 84 D HN 0.409 nan 8.370 nan 0.000 0.447 85 T N 1.391 115.942 114.554 -0.006 0.000 2.821 85 T HA -0.099 4.251 4.350 0.001 0.000 0.267 85 T C 2.101 176.801 174.700 -0.000 0.000 1.046 85 T CA 0.375 62.468 62.100 -0.012 0.000 1.139 85 T CB -0.318 68.532 68.868 -0.030 0.000 0.871 85 T HN 0.123 nan 8.240 nan 0.000 0.454 86 L N 0.717 121.943 121.223 0.004 0.000 2.046 86 L HA -0.185 4.155 4.340 0.001 0.000 0.208 86 L C 2.623 179.497 176.870 0.007 0.000 1.077 86 L CA 1.594 56.444 54.840 0.016 0.000 0.747 86 L CB -0.344 41.730 42.059 0.025 0.000 0.896 86 L HN 0.291 nan 8.230 nan 0.000 0.432 87 Q N -1.066 118.678 119.800 -0.094 0.000 2.079 87 Q HA -0.180 4.161 4.340 0.001 0.000 0.200 87 Q C 2.040 178.057 176.000 0.029 0.000 0.974 87 Q CA 2.085 57.825 55.803 -0.104 0.000 0.840 87 Q CB -0.273 28.273 28.738 -0.320 0.000 0.898 87 Q HN 0.526 nan 8.270 nan 0.000 0.430 88 T N 1.501 116.076 114.554 0.036 0.000 2.720 88 T HA -0.144 4.207 4.350 0.001 0.000 0.268 88 T C 1.722 176.548 174.700 0.210 0.000 1.037 88 T CA 0.878 63.057 62.100 0.132 0.000 1.144 88 T CB -0.170 68.745 68.868 0.077 0.000 0.864 88 T HN 0.040 nan 8.240 nan 0.000 0.444 89 L N 0.799 122.092 121.223 0.118 0.000 2.012 89 L HA -0.003 4.338 4.340 0.001 0.000 0.210 89 L C 2.350 179.313 176.870 0.155 0.000 1.073 89 L CA 1.495 56.405 54.840 0.117 0.000 0.748 89 L CB -1.140 40.953 42.059 0.058 0.000 0.891 89 L HN 0.312 nan 8.230 nan 0.000 0.431 90 L N -0.490 120.814 121.223 0.135 0.000 2.093 90 L HA -0.191 4.149 4.340 0.001 0.000 0.208 90 L C 2.395 179.322 176.870 0.096 0.000 1.085 90 L CA 1.306 56.222 54.840 0.127 0.000 0.755 90 L CB -0.692 41.474 42.059 0.177 0.000 0.904 90 L HN 0.468 nan 8.230 nan 0.000 0.435 91 E N -0.168 120.083 120.200 0.084 0.000 2.401 91 E HA -0.206 4.145 4.350 0.001 0.000 0.199 91 E C 0.875 177.308 176.600 -0.279 0.000 1.023 91 E CA 1.099 57.451 56.400 -0.081 0.000 0.859 91 E CB -0.197 29.432 29.700 -0.119 0.000 0.780 91 E HN 0.421 nan 8.360 nan 0.000 0.523 92 F N 1.371 121.330 119.950 0.015 0.000 2.837 92 F HA 0.221 4.748 4.527 0.000 0.000 0.298 92 F C 0.040 175.844 175.800 0.006 0.000 1.161 92 F CA -0.555 57.449 58.000 0.006 0.000 1.353 92 F CB 0.638 39.637 39.000 -0.001 0.000 0.951 92 F HN -0.202 nan 8.300 nan 0.000 0.508 93 Q N -1.358 118.493 119.800 0.085 0.000 2.481 93 Q HA -0.218 4.123 4.340 0.001 0.000 0.258 93 Q C 0.376 176.414 176.000 0.062 0.000 0.961 93 Q CA 0.815 56.653 55.803 0.059 0.000 1.121 93 Q CB -2.181 26.586 28.738 0.048 0.000 1.503 93 Q HN 0.465 nan 8.270 nan 0.000 0.544 94 A N 1.050 123.916 122.820 0.077 0.000 2.498 94 A HA 0.247 4.567 4.320 0.001 0.000 0.239 94 A C 0.326 177.924 177.584 0.022 0.000 1.068 94 A CA 0.309 52.374 52.037 0.047 0.000 0.766 94 A CB 0.314 19.343 19.000 0.047 0.000 1.003 94 A HN 0.166 nan 8.150 nan 0.000 0.497 95 D N 2.193 122.593 120.400 -0.001 0.000 2.346 95 D HA 0.210 4.850 4.640 0.001 0.000 0.260 95 D C 1.016 177.295 176.300 -0.035 0.000 1.252 95 D CA -0.082 53.910 54.000 -0.015 0.000 0.895 95 D CB 0.620 41.408 40.800 -0.020 0.000 1.097 95 D HN 0.110 nan 8.370 nan 0.000 0.489 96 V N 3.819 123.722 119.914 -0.018 0.000 2.809 96 V HA -0.090 4.030 4.120 0.001 0.000 0.256 96 V C 1.408 177.478 176.094 -0.041 0.000 1.080 96 V CA 0.906 63.195 62.300 -0.018 0.000 1.102 96 V CB -0.520 31.307 31.823 0.007 0.000 0.705 96 V HN 0.579 nan 8.190 nan 0.000 0.475 97 N N 0.234 118.905 118.700 -0.049 0.000 2.320 97 N HA 0.289 5.029 4.740 0.001 0.000 0.237 97 N C 0.158 175.618 175.510 -0.083 0.000 1.129 97 N CA -0.021 52.986 53.050 -0.072 0.000 0.854 97 N CB 0.716 39.160 38.487 -0.071 0.000 1.083 97 N HN 0.461 nan 8.380 nan 0.000 0.504 98 I N 1.242 121.760 120.570 -0.086 0.000 2.648 98 I HA -0.032 4.139 4.170 0.001 0.000 0.284 98 I C 0.014 176.155 176.117 0.041 0.000 1.153 98 I CA 0.098 61.362 61.300 -0.059 0.000 1.426 98 I CB 0.656 38.581 38.000 -0.125 0.000 1.381 98 I HN 0.006 nan 8.210 nan 0.000 0.571 99 E N 5.378 125.643 120.200 0.110 0.000 2.202 99 E HA 0.232 4.582 4.350 0.001 0.000 0.272 99 E C -1.106 175.585 176.600 0.151 0.000 0.951 99 E CA -0.843 55.643 56.400 0.143 0.000 0.813 99 E CB 1.244 30.969 29.700 0.042 0.000 1.151 99 E HN 0.593 nan 8.360 nan 0.000 0.398 100 D N 0.940 121.301 120.400 -0.065 0.000 2.506 100 D HA 0.056 4.696 4.640 0.001 0.000 0.272 100 D C 0.533 176.761 176.300 -0.119 0.000 1.214 100 D CA -0.545 53.341 54.000 -0.190 0.000 1.067 100 D CB 0.355 40.879 40.800 -0.460 0.000 1.117 100 D HN 0.157 nan 8.370 nan 0.000 0.578 101 N N -0.531 118.119 118.700 -0.084 0.000 2.519 101 N HA -0.121 4.619 4.740 0.001 0.000 0.186 101 N C 0.493 175.957 175.510 -0.077 0.000 1.062 101 N CA 0.589 53.630 53.050 -0.015 0.000 0.910 101 N CB -0.006 38.489 38.487 0.013 0.000 0.958 101 N HN 0.562 nan 8.380 nan 0.000 0.445 102 E N -0.832 119.219 120.200 -0.247 0.000 2.476 102 E HA 0.178 4.528 4.350 0.001 0.000 0.196 102 E C 0.569 176.679 176.600 -0.816 0.000 1.029 102 E CA -0.115 56.059 56.400 -0.376 0.000 0.896 102 E CB 0.334 29.920 29.700 -0.189 0.000 1.012 102 E HN 0.296 nan 8.360 nan 0.000 0.475 103 G N 1.908 110.203 108.800 -0.840 0.000 2.143 103 G HA2 -0.229 3.732 3.960 0.001 0.000 0.249 103 G HA3 -0.229 3.732 3.960 0.001 0.000 0.249 103 G C -0.096 174.652 174.900 -0.254 0.000 0.981 103 G CA -0.204 44.552 45.100 -0.573 0.000 0.665 103 G HN 0.171 nan 8.290 nan 0.000 0.528 104 N N 0.270 118.782 118.700 -0.314 0.000 2.499 104 N HA 0.549 5.290 4.740 0.001 0.000 0.281 104 N C 0.752 176.236 175.510 -0.043 0.000 1.098 104 N CA -0.107 52.726 53.050 -0.362 0.000 0.979 104 N CB 1.301 39.636 38.487 -0.253 0.000 1.121 104 N HN 0.324 nan 8.380 nan 0.000 0.466 105 L N 2.490 123.800 121.223 0.144 0.000 2.431 105 L HA 0.337 4.677 4.340 0.001 0.000 0.260 105 L C -1.170 175.887 176.870 0.312 0.000 1.098 105 L CA -1.840 53.147 54.840 0.245 0.000 0.800 105 L CB 0.578 42.766 42.059 0.215 0.000 1.210 105 L HN 0.236 nan 8.230 nan 0.000 0.465 106 P HA -0.168 nan 4.420 nan 0.000 0.219 106 P C 1.531 178.937 177.300 0.177 0.000 1.146 106 P CA 0.749 63.973 63.100 0.207 0.000 0.808 106 P CB 0.218 31.960 31.700 0.070 0.000 0.779 107 L N -0.971 120.343 121.223 0.152 0.000 2.042 107 L HA -0.207 4.133 4.340 0.001 0.000 0.210 107 L C 2.057 178.964 176.870 0.061 0.000 1.076 107 L CA 2.119 57.010 54.840 0.085 0.000 0.749 107 L CB -1.362 40.715 42.059 0.030 0.000 0.893 107 L HN 0.034 nan 8.230 nan 0.000 0.432 108 H N -0.780 118.332 119.070 0.071 0.000 2.319 108 H HA -0.129 4.427 4.556 0.001 0.000 0.299 108 H C 2.160 177.493 175.328 0.009 0.000 1.092 108 H CA 2.294 58.370 56.048 0.047 0.000 1.302 108 H CB -0.354 29.441 29.762 0.055 0.000 1.373 108 H HN 0.306 nan 8.280 nan 0.000 0.497 109 L N -0.393 120.928 121.223 0.163 0.000 2.046 109 L HA -0.156 4.184 4.340 0.001 0.000 0.208 109 L C 2.745 179.639 176.870 0.039 0.000 1.077 109 L CA 1.014 55.898 54.840 0.073 0.000 0.747 109 L CB -0.627 41.499 42.059 0.111 0.000 0.896 109 L HN 0.333 nan 8.230 nan 0.000 0.432 110 A N 0.158 123.032 122.820 0.090 0.000 1.898 110 A HA -0.117 4.203 4.320 0.001 0.000 0.216 110 A C 2.556 180.135 177.584 -0.007 0.000 1.181 110 A CA 1.677 53.778 52.037 0.107 0.000 0.620 110 A CB -0.666 18.417 19.000 0.139 0.000 0.819 110 A HN 0.390 nan 8.150 nan 0.000 0.442 111 A N 0.004 122.818 122.820 -0.010 0.000 1.877 111 A HA -0.172 4.148 4.320 0.001 0.000 0.216 111 A C 2.143 179.675 177.584 -0.086 0.000 1.186 111 A CA 2.019 54.032 52.037 -0.040 0.000 0.620 111 A CB -0.500 18.476 19.000 -0.040 0.000 0.822 111 A HN 0.567 nan 8.150 nan 0.000 0.443 112 K N -0.505 119.823 120.400 -0.120 0.000 2.103 112 K HA -0.176 4.144 4.320 0.001 0.000 0.207 112 K C 1.198 177.591 176.600 -0.344 0.000 1.048 112 K CA 1.637 57.763 56.287 -0.268 0.000 0.930 112 K CB -0.078 32.203 32.500 -0.364 0.000 0.716 112 K HN 0.327 nan 8.250 nan 0.000 0.444 113 E N -0.579 119.423 120.200 -0.330 0.000 2.489 113 E HA 0.028 4.379 4.350 0.001 0.000 0.193 113 E C 0.842 177.121 176.600 -0.535 0.000 1.057 113 E CA 0.767 56.897 56.400 -0.450 0.000 0.866 113 E CB 0.549 29.915 29.700 -0.557 0.000 0.916 113 E HN 0.606 nan 8.360 nan 0.000 0.500 114 G N 1.751 110.348 108.800 -0.339 0.000 2.147 114 G HA2 -0.302 3.659 3.960 0.001 0.000 0.244 114 G HA3 -0.302 3.659 3.960 0.001 0.000 0.244 114 G C -0.152 174.648 174.900 -0.166 0.000 1.005 114 G CA 0.202 45.177 45.100 -0.207 0.000 0.713 114 G HN 0.491 nan 8.290 nan 0.000 0.515 115 H N -0.093 118.960 119.070 -0.029 0.000 3.045 115 H HA 0.365 4.922 4.556 0.001 0.000 0.254 115 H C 1.791 177.113 175.328 -0.011 0.000 1.747 115 H CA -0.561 55.467 56.048 -0.033 0.000 1.444 115 H CB 0.636 30.370 29.762 -0.046 0.000 1.778 115 H HN 0.197 nan 8.280 nan 0.000 0.544 116 L N 1.980 123.257 121.223 0.091 0.000 2.021 116 L HA -0.283 4.057 4.340 0.001 0.000 0.215 116 L C 2.192 179.105 176.870 0.071 0.000 1.074 116 L CA 1.831 56.708 54.840 0.062 0.000 0.760 116 L CB -0.218 41.867 42.059 0.042 0.000 0.889 116 L HN 0.519 nan 8.230 nan 0.000 0.433 117 R N -1.560 118.977 120.500 0.063 0.000 2.096 117 R HA -0.123 4.217 4.340 0.001 0.000 0.235 117 R C 2.089 178.440 176.300 0.086 0.000 1.127 117 R CA 1.526 57.658 56.100 0.054 0.000 0.968 117 R CB -0.552 29.754 30.300 0.010 0.000 0.861 117 R HN 0.323 nan 8.270 nan 0.000 0.440 118 V N 0.484 120.449 119.914 0.085 0.000 2.307 118 V HA -0.197 3.923 4.120 0.001 0.000 0.245 118 V C 2.384 178.576 176.094 0.163 0.000 1.045 118 V CA 1.500 63.871 62.300 0.118 0.000 1.024 118 V CB -0.322 31.561 31.823 0.100 0.000 0.651 118 V HN 0.104 nan 8.190 nan 0.000 0.449 119 V N -0.088 119.900 119.914 0.124 0.000 2.343 119 V HA -0.261 3.859 4.120 0.001 0.000 0.247 119 V C 2.611 178.768 176.094 0.104 0.000 1.051 119 V CA 2.196 64.553 62.300 0.096 0.000 1.036 119 V CB -0.611 31.248 31.823 0.060 0.000 0.654 119 V HN 0.608 nan 8.190 nan 0.000 0.451 120 E N -0.050 120.219 120.200 0.115 0.000 2.038 120 E HA -0.280 4.071 4.350 0.001 0.000 0.195 120 E C 2.163 178.874 176.600 0.185 0.000 1.000 120 E CA 1.982 58.458 56.400 0.126 0.000 0.803 120 E CB -0.286 29.484 29.700 0.117 0.000 0.750 120 E HN 0.563 nan 8.360 nan 0.000 0.448 121 F N 1.262 121.248 119.950 0.060 0.000 2.134 121 F HA -0.160 4.367 4.527 -0.000 0.000 0.299 121 F C 2.247 178.119 175.800 0.121 0.000 1.097 121 F CA 1.180 59.217 58.000 0.062 0.000 1.264 121 F CB -0.244 38.736 39.000 -0.034 0.000 1.001 121 F HN -0.014 nan 8.300 nan 0.000 0.479 122 L N -0.839 120.453 121.223 0.114 0.000 2.056 122 L HA -0.203 4.137 4.340 0.001 0.000 0.207 122 L C 2.321 179.158 176.870 -0.055 0.000 1.078 122 L CA 1.033 55.879 54.840 0.009 0.000 0.749 122 L CB -0.801 41.313 42.059 0.092 0.000 0.901 122 L HN 0.002 nan 8.230 nan 0.000 0.433 123 V N -0.339 119.569 119.914 -0.011 0.000 2.453 123 V HA -0.205 3.915 4.120 0.001 0.000 0.247 123 V C 2.182 178.236 176.094 -0.068 0.000 1.048 123 V CA 1.621 63.904 62.300 -0.028 0.000 1.049 123 V CB -0.382 31.438 31.823 -0.004 0.000 0.672 123 V HN 0.416 nan 8.190 nan 0.000 0.457 124 K N -1.087 119.280 120.400 -0.055 0.000 2.334 124 K HA 0.113 4.433 4.320 0.001 0.000 0.195 124 K C 1.054 177.374 176.600 -0.467 0.000 1.045 124 K CA 0.497 56.674 56.287 -0.183 0.000 1.004 124 K CB 0.216 32.657 32.500 -0.100 0.000 0.837 124 K HN 0.547 nan 8.250 nan 0.000 0.510 125 H N -0.443 118.395 119.070 -0.386 0.000 2.767 125 H HA 0.112 4.668 4.556 0.000 0.000 0.260 125 H C -0.185 174.832 175.328 -0.520 0.000 1.172 125 H CA -0.184 55.563 56.048 -0.501 0.000 1.048 125 H CB 0.882 30.195 29.762 -0.748 0.000 1.697 125 H HN 0.065 nan 8.280 nan 0.000 0.606 126 T N -3.467 110.913 114.554 -0.290 0.000 2.838 126 T HA 0.643 4.994 4.350 0.001 0.000 0.292 126 T C 0.745 175.381 174.700 -0.106 0.000 1.113 126 T CA -0.480 61.511 62.100 -0.182 0.000 1.008 126 T CB 1.670 70.449 68.868 -0.147 0.000 1.259 126 T HN -0.007 nan 8.240 nan 0.000 0.520 127 A N 0.824 123.606 122.820 -0.063 0.000 2.302 127 A HA 0.482 4.802 4.320 0.001 0.000 0.219 127 A C 1.030 178.596 177.584 -0.030 0.000 1.243 127 A CA -0.430 51.581 52.037 -0.043 0.000 0.856 127 A CB -1.008 17.974 19.000 -0.029 0.000 0.893 127 A HN 0.796 nan 8.150 nan 0.000 0.491 128 S N 2.295 117.977 115.700 -0.030 0.000 2.702 128 S HA -0.030 4.440 4.470 0.001 0.000 0.314 128 S C 0.177 174.777 174.600 -0.001 0.000 1.244 128 S CA 0.038 58.231 58.200 -0.012 0.000 1.058 128 S CB -0.062 63.135 63.200 -0.005 0.000 0.783 128 S HN 0.564 nan 8.310 nan 0.000 0.503 129 N N 3.538 122.247 118.700 0.016 0.000 2.508 129 N HA 0.068 4.808 4.740 0.001 0.000 0.253 129 N C 1.141 176.695 175.510 0.074 0.000 1.145 129 N CA -0.114 52.965 53.050 0.049 0.000 0.973 129 N CB 0.845 39.378 38.487 0.078 0.000 1.305 129 N HN 0.315 nan 8.380 nan 0.000 0.506 130 V N 1.136 121.070 119.914 0.035 0.000 2.469 130 V HA -0.178 3.942 4.120 0.001 0.000 0.251 130 V C 2.071 178.184 176.094 0.032 0.000 1.064 130 V CA 2.121 64.429 62.300 0.014 0.000 1.066 130 V CB -0.556 31.265 31.823 -0.003 0.000 0.667 130 V HN 0.682 nan 8.190 nan 0.000 0.461 131 G N -1.749 107.088 108.800 0.061 0.000 3.233 131 G HA2 -0.038 3.922 3.960 0.001 0.000 0.227 131 G HA3 -0.038 3.922 3.960 0.001 0.000 0.227 131 G C 0.333 175.300 174.900 0.112 0.000 1.175 131 G CA -0.276 44.863 45.100 0.064 0.000 0.781 131 G HN 0.628 nan 8.290 nan 0.000 0.542 132 H N 1.125 120.245 119.070 0.083 0.000 2.975 132 H HA 0.368 4.925 4.556 0.000 0.000 0.303 132 H C 0.473 175.928 175.328 0.212 0.000 1.023 132 H CA -0.065 56.069 56.048 0.143 0.000 1.473 132 H CB 0.310 30.185 29.762 0.189 0.000 1.498 132 H HN 0.086 nan 8.280 nan 0.000 0.549 133 R N 4.018 124.321 120.500 -0.328 0.000 2.349 133 R HA 0.163 4.503 4.340 0.001 0.000 0.299 133 R C 0.354 176.432 176.300 -0.370 0.000 1.027 133 R CA -0.934 55.059 56.100 -0.177 0.000 0.958 133 R CB 0.587 30.826 30.300 -0.102 0.000 1.047 133 R HN 0.808 nan 8.270 nan 0.000 0.468 134 N N 0.852 119.459 118.700 -0.155 0.000 2.322 134 N HA -0.045 4.696 4.740 0.001 0.000 0.270 134 N C 0.528 176.025 175.510 -0.022 0.000 1.286 134 N CA 0.027 52.959 53.050 -0.196 0.000 0.948 134 N CB 0.157 38.484 38.487 -0.267 0.000 1.164 134 N HN 0.557 nan 8.380 nan 0.000 0.551 135 H N -1.492 117.538 119.070 -0.067 0.000 2.457 135 H HA 0.003 4.559 4.556 0.001 0.000 0.297 135 H C 0.537 175.847 175.328 -0.029 0.000 1.092 135 H CA 0.688 56.713 56.048 -0.039 0.000 1.309 135 H CB 0.313 30.063 29.762 -0.021 0.000 1.382 135 H HN 0.326 nan 8.280 nan 0.000 0.535 136 K N -0.170 120.284 120.400 0.090 0.000 2.404 136 K HA 0.091 4.411 4.320 0.001 0.000 0.194 136 K C 1.155 177.777 176.600 0.037 0.000 1.023 136 K CA 0.615 56.935 56.287 0.055 0.000 1.094 136 K CB 0.918 33.445 32.500 0.045 0.000 0.841 136 K HN 0.527 nan 8.250 nan 0.000 0.523 137 G N 1.677 110.494 108.800 0.028 0.000 2.157 137 G HA2 -0.177 3.783 3.960 0.001 0.000 0.239 137 G HA3 -0.177 3.783 3.960 0.001 0.000 0.239 137 G C -0.460 174.460 174.900 0.033 0.000 0.982 137 G CA -0.154 44.957 45.100 0.018 0.000 0.650 137 G HN 0.255 nan 8.290 nan 0.000 0.527 138 D N 1.360 121.795 120.400 0.059 0.000 2.193 138 D HA 0.544 5.184 4.640 0.001 0.000 0.244 138 D C 1.075 177.503 176.300 0.213 0.000 1.064 138 D CA 0.663 54.728 54.000 0.108 0.000 0.845 138 D CB 1.556 42.430 40.800 0.123 0.000 1.148 138 D HN 0.392 nan 8.370 nan 0.000 0.464 139 T N -1.958 112.685 114.554 0.148 0.000 2.847 139 T HA 0.488 4.839 4.350 0.001 0.000 0.279 139 T C 1.393 176.032 174.700 -0.102 0.000 0.984 139 T CA -0.500 61.661 62.100 0.102 0.000 0.988 139 T CB 1.464 70.340 68.868 0.015 0.000 1.040 139 T HN 0.244 nan 8.240 nan 0.000 0.528 140 A N -0.249 122.231 122.820 -0.567 0.000 1.908 140 A HA -0.077 4.244 4.320 0.001 0.000 0.218 140 A C 2.640 180.138 177.584 -0.144 0.000 1.181 140 A CA 1.784 53.520 52.037 -0.502 0.000 0.627 140 A CB -1.510 17.195 19.000 -0.491 0.000 0.818 140 A HN 1.023 nan 8.150 nan 0.000 0.445 141 C N -0.374 118.868 119.300 -0.096 0.000 2.425 141 C HA -0.106 4.354 4.460 0.001 0.000 0.277 141 C C 2.254 177.246 174.990 0.005 0.000 1.280 141 C CA 1.373 60.373 59.018 -0.031 0.000 1.744 141 C CB -1.382 26.345 27.740 -0.022 0.000 1.989 141 C HN 0.632 nan 8.230 nan 0.000 0.491 142 D N 0.637 121.047 120.400 0.016 0.000 2.104 142 D HA -0.104 4.537 4.640 0.001 0.000 0.194 142 D C 2.138 178.487 176.300 0.082 0.000 0.994 142 D CA 1.314 55.342 54.000 0.046 0.000 0.830 142 D CB -0.505 40.330 40.800 0.058 0.000 0.959 142 D HN 0.515 nan 8.370 nan 0.000 0.452 143 L N 0.591 121.881 121.223 0.111 0.000 2.141 143 L HA -0.106 4.234 4.340 0.001 0.000 0.209 143 L C 2.548 179.539 176.870 0.203 0.000 1.094 143 L CA 0.879 55.836 54.840 0.195 0.000 0.763 143 L CB -0.453 41.714 42.059 0.181 0.000 0.908 143 L HN -0.026 nan 8.230 nan 0.000 0.437 144 A N 0.286 123.162 122.820 0.093 0.000 1.877 144 A HA -0.250 4.071 4.320 0.001 0.000 0.216 144 A C 2.458 180.098 177.584 0.093 0.000 1.186 144 A CA 1.799 53.880 52.037 0.073 0.000 0.620 144 A CB -0.546 18.467 19.000 0.022 0.000 0.822 144 A HN 0.327 nan 8.150 nan 0.000 0.443 145 R N -0.899 119.641 120.500 0.067 0.000 2.075 145 R HA -0.102 4.239 4.340 0.001 0.000 0.232 145 R C 2.073 178.398 176.300 0.042 0.000 1.126 145 R CA 1.510 57.637 56.100 0.045 0.000 0.963 145 R CB -0.404 29.912 30.300 0.027 0.000 0.858 145 R HN 0.436 nan 8.270 nan 0.000 0.435 146 L N 0.123 121.382 121.223 0.059 0.000 2.042 146 L HA -0.186 4.154 4.340 0.001 0.000 0.210 146 L C 1.163 177.961 176.870 -0.119 0.000 1.076 146 L CA 1.824 56.648 54.840 -0.027 0.000 0.749 146 L CB -0.467 41.584 42.059 -0.013 0.000 0.893 146 L HN 0.207 nan 8.230 nan 0.000 0.432 147 Y N 0.209 120.505 120.300 -0.007 0.000 2.471 147 Y HA 0.350 4.900 4.550 0.000 0.000 0.286 147 Y C 1.759 177.649 175.900 -0.017 0.000 1.188 147 Y CA 0.330 58.422 58.100 -0.013 0.000 1.286 147 Y CB -0.366 38.082 38.460 -0.020 0.000 1.072 147 Y HN 0.328 nan 8.280 nan 0.000 0.517 148 G N 0.569 109.413 108.800 0.073 0.000 2.160 148 G HA2 -0.299 3.661 3.960 0.001 0.000 0.251 148 G HA3 -0.299 3.661 3.960 0.001 0.000 0.251 148 G C 0.405 175.332 174.900 0.044 0.000 1.008 148 G CA -0.311 44.814 45.100 0.041 0.000 0.724 148 G HN 0.177 nan 8.290 nan 0.000 0.514 149 R N 0.687 121.220 120.500 0.055 0.000 4.496 149 R HA 0.140 4.481 4.340 0.001 0.000 0.211 149 R C 1.634 177.946 176.300 0.019 0.000 1.738 149 R CA 0.237 56.353 56.100 0.027 0.000 1.528 149 R CB -0.930 29.378 30.300 0.014 0.000 1.414 149 R HN 0.799 nan 8.270 nan 0.000 0.812 150 N N 0.500 119.210 118.700 0.017 0.000 2.137 150 N HA -0.248 4.492 4.740 0.001 0.000 0.190 150 N C 1.040 176.556 175.510 0.011 0.000 1.017 150 N CA 1.530 54.588 53.050 0.013 0.000 0.859 150 N CB 0.030 38.523 38.487 0.010 0.000 1.002 150 N HN 0.421 nan 8.380 nan 0.000 0.428 151 E N -0.247 119.960 120.200 0.010 0.000 2.106 151 E HA -0.080 4.270 4.350 0.001 0.000 0.192 151 E C 1.922 178.529 176.600 0.012 0.000 0.984 151 E CA 1.072 57.478 56.400 0.011 0.000 0.806 151 E CB 0.019 29.726 29.700 0.012 0.000 0.750 151 E HN 0.259 nan 8.360 nan 0.000 0.458 152 V N 0.931 120.851 119.914 0.010 0.000 2.358 152 V HA -0.220 3.901 4.120 0.001 0.000 0.246 152 V C 2.361 178.460 176.094 0.009 0.000 1.047 152 V CA 1.166 63.472 62.300 0.010 0.000 1.035 152 V CB -0.306 31.518 31.823 0.002 0.000 0.658 152 V HN 0.116 nan 8.190 nan 0.000 0.452 153 V N 0.104 120.024 119.914 0.009 0.000 2.255 153 V HA -0.279 3.842 4.120 0.001 0.000 0.247 153 V C 2.589 178.687 176.094 0.007 0.000 1.051 153 V CA 2.494 64.798 62.300 0.008 0.000 1.018 153 V CB -0.813 31.017 31.823 0.011 0.000 0.641 153 V HN 0.586 nan 8.190 nan 0.000 0.445 154 S N 0.124 115.829 115.700 0.008 0.000 2.359 154 S HA -0.258 4.213 4.470 0.001 0.000 0.223 154 S C 1.900 176.505 174.600 0.008 0.000 1.039 154 S CA 2.077 60.282 58.200 0.008 0.000 1.042 154 S CB -0.581 62.624 63.200 0.009 0.000 0.915 154 S HN 0.467 nan 8.310 nan 0.000 0.439 155 L N 1.505 122.735 121.223 0.011 0.000 2.012 155 L HA -0.087 4.253 4.340 0.001 0.000 0.210 155 L C 2.252 179.128 176.870 0.010 0.000 1.073 155 L CA 1.812 56.660 54.840 0.015 0.000 0.748 155 L CB -0.503 41.569 42.059 0.022 0.000 0.891 155 L HN 0.304 nan 8.230 nan 0.000 0.431 156 M N -0.929 118.675 119.600 0.007 0.000 2.117 156 M HA -0.220 4.260 4.480 0.001 0.000 0.262 156 M C 2.219 178.518 176.300 -0.002 0.000 1.065 156 M CA 2.159 57.459 55.300 0.000 0.000 1.114 156 M CB -0.543 32.053 32.600 -0.007 0.000 1.361 156 M HN 0.504 nan 8.290 nan 0.000 0.408 157 Q N 0.189 119.989 119.800 -0.000 0.000 2.230 157 Q HA 0.022 4.363 4.340 0.001 0.000 0.202 157 Q C 2.003 178.003 176.000 -0.000 0.000 0.963 157 Q CA 1.161 56.964 55.803 -0.001 0.000 0.866 157 Q CB -0.477 28.262 28.738 0.001 0.000 0.931 157 Q HN 0.432 nan 8.270 nan 0.000 0.452 158 A N 3.554 126.375 122.820 0.002 0.000 1.851 158 A HA -0.194 4.126 4.320 0.001 0.000 0.216 158 A C 1.330 178.914 177.584 -0.001 0.000 1.195 158 A CA 1.584 53.622 52.037 0.002 0.000 0.622 158 A CB -0.612 18.391 19.000 0.006 0.000 0.831 158 A HN 0.680 nan 8.150 nan 0.000 0.444 159 N N -0.436 118.263 118.700 -0.003 0.000 3.012 159 N HA 0.468 5.208 4.740 0.001 0.000 0.270 159 N C -0.007 175.496 175.510 -0.012 0.000 1.469 159 N CA 0.591 53.636 53.050 -0.009 0.000 0.928 159 N CB 0.430 38.910 38.487 -0.012 0.000 1.219 159 N HN 0.811 nan 8.380 nan 0.000 0.492 160 G N 0.000 108.794 108.800 -0.010 0.000 5.446 160 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 160 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 160 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 160 G HN 0.000 nan 8.290 nan 0.000 0.925