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 2vn5_1_C DATA FIRST_RESID 2 DATA SEQUENCE TVLPKDXXXD SLKVTVGTAN GKPGDTVTVP VTFADVAKMK NVGTCNFYLG DATA SEQUENCE YDASLLEVVS VDAGPIVKNA AVNFSSSASN GTISFLFLDN TITDELITAD DATA SEQUENCE GVFANIKFKL KSVTAKTTTP VTFKDGGAFG DGTMSKIASV TKTNGSVTID DATA SEQUENCE P 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.627 174.700 -0.122 0.000 1.109 2 T CA 0.000 62.028 62.100 -0.120 0.000 1.349 2 T CB 0.000 68.829 68.868 -0.066 0.000 0.612 3 V N 1.858 121.712 119.914 -0.099 0.000 2.577 3 V HA 0.519 4.638 4.120 -0.000 0.000 0.303 3 V C 0.014 176.068 176.094 -0.066 0.000 1.042 3 V CA -0.997 61.246 62.300 -0.095 0.000 0.872 3 V CB 1.667 33.429 31.823 -0.102 0.000 0.998 3 V HN 0.945 nan 8.190 nan 0.000 0.423 4 L N 5.949 127.137 121.223 -0.059 0.000 2.452 4 L HA 0.241 4.581 4.340 -0.000 0.000 0.267 4 L C -1.117 175.729 176.870 -0.039 0.000 1.188 4 L CA -1.274 53.540 54.840 -0.043 0.000 0.821 4 L CB 0.878 42.915 42.059 -0.037 0.000 1.102 4 L HN 0.433 nan 8.230 nan 0.000 0.470 5 P HA -0.241 nan 4.420 nan 0.000 0.216 5 P C 1.083 178.365 177.300 -0.029 0.000 1.157 5 P CA 1.594 64.677 63.100 -0.028 0.000 0.880 5 P CB 0.017 31.704 31.700 -0.022 0.000 0.791 6 K N -1.608 118.775 120.400 -0.027 0.000 2.442 6 K HA -0.081 4.239 4.320 -0.000 0.000 0.199 6 K C 0.312 176.893 176.600 -0.033 0.000 1.044 6 K CA 1.149 57.420 56.287 -0.027 0.000 0.941 6 K CB -0.452 32.033 32.500 -0.024 0.000 0.759 6 K HN 0.184 nan 8.250 nan 0.000 0.472 12 S N -0.012 115.621 115.700 -0.112 0.000 2.537 12 S HA 0.555 5.025 4.470 -0.000 0.000 0.270 12 S C -0.864 173.618 174.600 -0.197 0.000 1.142 12 S CA -0.899 57.206 58.200 -0.158 0.000 0.870 12 S CB 2.411 65.509 63.200 -0.170 0.000 1.112 12 S HN 0.140 nan 8.310 nan 0.000 0.466 13 L N 2.264 123.321 121.223 -0.276 0.000 2.410 13 L HA 0.497 4.836 4.340 -0.000 0.000 0.273 13 L C -0.506 176.117 176.870 -0.411 0.000 1.152 13 L CA 0.415 55.036 54.840 -0.365 0.000 0.855 13 L CB 0.158 41.899 42.059 -0.531 0.000 1.129 13 L HN 0.632 nan 8.230 nan 0.000 0.463 14 K N 5.405 125.607 120.400 -0.331 0.000 2.240 14 K HA 0.506 4.825 4.320 -0.000 0.000 0.271 14 K C -1.191 175.217 176.600 -0.321 0.000 1.018 14 K CA -0.485 55.631 56.287 -0.286 0.000 0.874 14 K CB 1.670 34.077 32.500 -0.155 0.000 1.098 14 K HN 0.426 nan 8.250 nan 0.000 0.458 15 V N 2.587 122.278 119.914 -0.372 0.000 2.444 15 V HA 0.402 4.522 4.120 -0.000 0.000 0.294 15 V C -0.385 175.689 176.094 -0.033 0.000 1.022 15 V CA -0.711 61.448 62.300 -0.234 0.000 0.850 15 V CB 1.841 33.370 31.823 -0.489 0.000 0.992 15 V HN 0.730 nan 8.190 nan 0.000 0.426 16 T N 3.822 118.439 114.554 0.106 0.000 2.881 16 T HA 0.477 4.827 4.350 -0.000 0.000 0.291 16 T C -0.341 174.463 174.700 0.174 0.000 0.990 16 T CA -0.451 61.734 62.100 0.141 0.000 0.976 16 T CB 1.757 70.670 68.868 0.076 0.000 0.970 16 T HN 0.318 nan 8.240 nan 0.000 0.438 17 V N 3.326 123.361 119.914 0.202 0.000 2.530 17 V HA 0.569 4.689 4.120 -0.000 0.000 0.282 17 V C 1.179 177.349 176.094 0.127 0.000 1.048 17 V CA -0.191 62.198 62.300 0.148 0.000 0.997 17 V CB 1.127 33.017 31.823 0.113 0.000 0.987 17 V HN 1.032 nan 8.190 nan 0.000 0.477 18 G N 3.628 112.499 108.800 0.118 0.000 2.509 18 G HA2 0.643 4.603 3.960 -0.000 0.000 0.269 18 G HA3 0.643 4.603 3.960 -0.000 0.000 0.269 18 G C -0.069 174.887 174.900 0.092 0.000 1.416 18 G CA 0.171 45.327 45.100 0.094 0.000 1.052 18 G HN 0.826 nan 8.290 nan 0.000 0.542 19 T N -3.683 110.915 114.554 0.073 0.000 2.900 19 T HA 0.757 5.107 4.350 -0.000 0.000 0.295 19 T C -0.551 174.185 174.700 0.060 0.000 1.044 19 T CA -0.152 61.984 62.100 0.061 0.000 0.995 19 T CB 1.939 70.834 68.868 0.044 0.000 1.072 19 T HN 1.513 nan 8.240 nan 0.000 0.473 20 A N 2.330 125.183 122.820 0.056 0.000 2.556 20 A HA 0.904 5.224 4.320 -0.000 0.000 0.294 20 A C -1.170 176.435 177.584 0.034 0.000 1.091 20 A CA -1.188 50.880 52.037 0.053 0.000 0.704 20 A CB 1.427 20.476 19.000 0.081 0.000 1.300 20 A HN 1.039 nan 8.150 nan 0.000 0.406 21 N N -0.583 118.135 118.700 0.030 0.000 2.321 21 N HA 0.835 5.575 4.740 -0.000 0.000 0.290 21 N C -0.172 175.351 175.510 0.023 0.000 1.212 21 N CA -0.165 52.897 53.050 0.021 0.000 0.767 21 N CB 2.026 40.523 38.487 0.015 0.000 1.494 21 N HN 1.112 nan 8.380 nan 0.000 0.479 22 G N -0.610 108.201 108.800 0.018 0.000 2.606 22 G HA2 0.506 4.466 3.960 -0.000 0.000 0.300 22 G HA3 0.506 4.466 3.960 -0.000 0.000 0.300 22 G C -1.659 173.250 174.900 0.014 0.000 1.360 22 G CA -0.844 44.268 45.100 0.019 0.000 0.783 22 G HN 0.465 nan 8.290 nan 0.000 0.484 23 K N 0.352 120.761 120.400 0.015 0.000 2.139 23 K HA 0.519 4.838 4.320 -0.000 0.000 0.243 23 K C -2.539 174.069 176.600 0.014 0.000 0.983 23 K CA -1.703 54.592 56.287 0.012 0.000 0.890 23 K CB 1.879 34.385 32.500 0.011 0.000 1.090 23 K HN 0.134 nan 8.250 nan 0.000 0.445 24 P HA -0.131 nan 4.420 nan 0.000 0.261 24 P C 0.537 177.847 177.300 0.017 0.000 1.173 24 P CA 1.266 64.374 63.100 0.015 0.000 0.760 24 P CB 0.315 32.023 31.700 0.012 0.000 0.783 25 G N 2.038 110.850 108.800 0.021 0.000 2.258 25 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.233 25 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.233 25 G C 0.100 175.013 174.900 0.022 0.000 1.006 25 G CA -0.207 44.905 45.100 0.020 0.000 0.620 25 G HN 0.500 nan 8.290 nan 0.000 0.511 26 D N 1.233 121.647 120.400 0.024 0.000 2.368 26 D HA 0.529 5.168 4.640 -0.000 0.000 0.240 26 D C 0.458 176.780 176.300 0.036 0.000 1.169 26 D CA 0.799 54.815 54.000 0.026 0.000 0.906 26 D CB 0.871 41.686 40.800 0.025 0.000 1.187 26 D HN 0.130 nan 8.370 nan 0.000 0.435 27 T N 0.414 114.988 114.554 0.033 0.000 2.797 27 T HA 0.535 4.885 4.350 -0.000 0.000 0.279 27 T C -0.072 174.655 174.700 0.045 0.000 0.991 27 T CA -0.743 61.382 62.100 0.041 0.000 0.979 27 T CB 1.165 70.044 68.868 0.019 0.000 0.943 27 T HN 0.235 nan 8.240 nan 0.000 0.444 28 V N 0.777 120.736 119.914 0.076 0.000 3.074 28 V HA 0.897 5.016 4.120 -0.000 0.000 0.314 28 V C -0.443 175.702 176.094 0.085 0.000 1.117 28 V CA -0.806 61.542 62.300 0.081 0.000 1.014 28 V CB 2.146 34.030 31.823 0.102 0.000 1.057 28 V HN 0.763 nan 8.190 nan 0.000 0.438 29 T N 1.917 116.511 114.554 0.068 0.000 2.807 29 T HA 0.661 5.011 4.350 -0.000 0.000 0.279 29 T C -0.654 174.102 174.700 0.093 0.000 0.993 29 T CA -0.330 61.799 62.100 0.048 0.000 0.970 29 T CB 1.440 70.314 68.868 0.009 0.000 0.950 29 T HN 0.733 nan 8.240 nan 0.000 0.441 30 V N 6.987 126.976 119.914 0.124 0.000 2.350 30 V HA 0.410 4.530 4.120 -0.000 0.000 0.285 30 V C -2.095 174.073 176.094 0.123 0.000 1.014 30 V CA -1.985 60.417 62.300 0.171 0.000 0.831 30 V CB 1.481 33.513 31.823 0.347 0.000 1.000 30 V HN 0.695 nan 8.190 nan 0.000 0.433 31 P HA 0.363 nan 4.420 nan 0.000 0.281 31 P C -0.979 176.390 177.300 0.115 0.000 1.249 31 P CA -0.327 62.821 63.100 0.079 0.000 0.810 31 P CB 1.901 33.631 31.700 0.050 0.000 1.008 32 V N 2.235 122.223 119.914 0.123 0.000 2.378 32 V HA 0.359 4.479 4.120 -0.000 0.000 0.288 32 V C 0.256 176.434 176.094 0.140 0.000 1.016 32 V CA -0.163 62.233 62.300 0.160 0.000 0.840 32 V CB 1.460 33.412 31.823 0.214 0.000 0.994 32 V HN 0.554 nan 8.190 nan 0.000 0.431 33 T N 5.523 120.170 114.554 0.155 0.000 2.856 33 T HA 0.684 5.034 4.350 -0.000 0.000 0.283 33 T C -0.823 174.058 174.700 0.302 0.000 1.008 33 T CA -0.253 61.928 62.100 0.135 0.000 0.997 33 T CB 1.086 70.009 68.868 0.091 0.000 0.992 33 T HN 0.254 nan 8.240 nan 0.000 0.454 34 F N 1.742 121.689 119.950 -0.005 0.000 2.450 34 F HA 0.803 5.330 4.527 -0.001 0.000 0.332 34 F C 0.445 176.210 175.800 -0.058 0.000 1.093 34 F CA -1.852 56.106 58.000 -0.070 0.000 1.003 34 F CB 1.347 40.307 39.000 -0.068 0.000 1.151 34 F HN 0.680 nan 8.300 nan 0.000 0.474 35 A N 1.648 124.516 122.820 0.080 0.000 2.556 35 A HA 0.679 4.998 4.320 -0.000 0.000 0.294 35 A C -0.580 176.981 177.584 -0.039 0.000 1.091 35 A CA -0.647 51.404 52.037 0.023 0.000 0.704 35 A CB 1.098 20.100 19.000 0.003 0.000 1.300 35 A HN 0.739 nan 8.150 nan 0.000 0.406 36 D N 0.158 120.542 120.400 -0.026 0.000 2.981 36 D HA -0.159 4.480 4.640 -0.000 0.000 0.223 36 D C 1.168 177.439 176.300 -0.049 0.000 1.151 36 D CA 1.141 55.113 54.000 -0.046 0.000 0.827 36 D CB -1.653 39.102 40.800 -0.075 0.000 1.101 36 D HN 0.366 nan 8.370 nan 0.000 0.426 37 V N 0.387 120.295 119.914 -0.011 0.000 2.233 37 V HA -0.309 3.811 4.120 -0.000 0.000 0.247 37 V C 2.716 178.815 176.094 0.010 0.000 1.050 37 V CA 2.761 65.068 62.300 0.011 0.000 1.010 37 V CB -0.597 31.279 31.823 0.089 0.000 0.637 37 V HN 0.512 nan 8.190 nan 0.000 0.444 38 A N -0.089 122.742 122.820 0.018 0.000 1.933 38 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 38 A C 2.300 179.885 177.584 0.002 0.000 1.175 38 A CA 2.269 54.316 52.037 0.017 0.000 0.628 38 A CB -0.575 18.436 19.000 0.018 0.000 0.814 38 A HN 0.608 nan 8.150 nan 0.000 0.444 39 K N -1.091 119.302 120.400 -0.011 0.000 2.152 39 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 39 K C 1.097 177.681 176.600 -0.027 0.000 1.048 39 K CA 1.694 57.968 56.287 -0.021 0.000 0.933 39 K CB -0.158 32.323 32.500 -0.031 0.000 0.721 39 K HN 0.343 nan 8.250 nan 0.000 0.447 40 M N 0.889 120.468 119.600 -0.035 0.000 2.530 40 M HA 0.105 4.585 4.480 -0.000 0.000 0.231 40 M C -0.004 176.288 176.300 -0.013 0.000 1.180 40 M CA 0.442 55.718 55.300 -0.041 0.000 0.985 40 M CB -0.178 32.373 32.600 -0.081 0.000 1.623 40 M HN 0.223 nan 8.290 nan 0.000 0.475 41 K N 1.969 122.370 120.400 0.002 0.000 3.251 41 K HA -0.179 4.141 4.320 -0.000 0.000 0.282 41 K C -0.765 175.859 176.600 0.040 0.000 1.201 41 K CA 0.513 56.812 56.287 0.020 0.000 0.827 41 K CB -0.817 31.694 32.500 0.018 0.000 1.286 41 K HN 0.600 nan 8.250 nan 0.000 0.503 42 N N -2.319 116.407 118.700 0.044 0.000 6.320 42 N HA -0.175 4.565 4.740 -0.000 0.000 0.402 42 N C -0.874 174.698 175.510 0.104 0.000 1.032 42 N CA 0.911 54.007 53.050 0.077 0.000 2.000 42 N CB -0.237 38.304 38.487 0.090 0.000 0.715 42 N HN 0.043 nan 8.380 nan 0.000 0.530 43 V N 0.612 120.624 119.914 0.164 0.000 2.407 43 V HA 0.602 4.722 4.120 -0.000 0.000 0.291 43 V C 1.262 177.577 176.094 0.369 0.000 1.018 43 V CA 0.292 62.733 62.300 0.234 0.000 0.842 43 V CB 1.327 33.306 31.823 0.260 0.000 0.996 43 V HN 0.959 nan 8.190 nan 0.000 0.426 44 G N 2.661 111.662 108.800 0.335 0.000 2.762 44 G HA2 0.297 4.257 3.960 -0.000 0.000 0.209 44 G HA3 0.297 4.257 3.960 -0.000 0.000 0.209 44 G C 0.487 175.573 174.900 0.311 0.000 1.134 44 G CA 0.738 46.035 45.100 0.330 0.000 0.781 44 G HN 0.634 nan 8.290 nan 0.000 0.528 45 T N -0.875 113.877 114.554 0.330 0.000 2.885 45 T HA 0.473 4.823 4.350 -0.000 0.000 0.322 45 T C -1.631 173.212 174.700 0.239 0.000 1.387 45 T CA -0.022 62.219 62.100 0.235 0.000 1.041 45 T CB 1.015 69.909 68.868 0.044 0.000 1.287 45 T HN 0.768 nan 8.240 nan 0.000 0.491 46 C N 3.370 122.781 119.300 0.184 0.000 3.284 46 C HA 0.915 5.375 4.460 -0.000 0.000 0.338 46 C C -1.452 173.463 174.990 -0.126 0.000 1.237 46 C CA -1.100 57.829 59.018 -0.148 0.000 1.276 46 C CB 1.107 28.541 27.740 -0.511 0.000 1.601 46 C HN 1.060 nan 8.230 nan 0.000 0.494 47 N N 0.416 118.962 118.700 -0.257 0.000 2.242 47 N HA 0.875 5.614 4.740 -0.000 0.000 0.292 47 N C -1.014 174.375 175.510 -0.202 0.000 1.125 47 N CA -0.416 52.488 53.050 -0.243 0.000 0.783 47 N CB 2.353 40.732 38.487 -0.181 0.000 1.558 47 N HN 1.246 nan 8.380 nan 0.000 0.472 48 F N -1.945 117.757 119.950 -0.413 0.000 2.779 48 F HA 0.688 5.214 4.527 -0.000 0.000 0.316 48 F C -2.147 173.366 175.800 -0.479 0.000 1.164 48 F CA -1.226 56.615 58.000 -0.265 0.000 0.924 48 F CB 1.202 40.284 39.000 0.136 0.000 1.348 48 F HN 0.271 nan 8.300 nan 0.000 0.467 49 Y N 1.686 122.288 120.300 0.502 0.000 2.386 49 Y HA 0.695 5.245 4.550 -0.001 0.000 0.334 49 Y C -0.898 175.211 175.900 0.348 0.000 1.002 49 Y CA -0.971 57.327 58.100 0.331 0.000 1.068 49 Y CB 2.035 40.623 38.460 0.213 0.000 1.203 49 Y HN 0.535 nan 8.280 nan 0.000 0.443 50 L N 2.645 124.127 121.223 0.433 0.000 2.331 50 L HA 0.873 5.213 4.340 -0.000 0.000 0.275 50 L C 0.510 177.565 176.870 0.308 0.000 1.022 50 L CA -0.979 54.042 54.840 0.301 0.000 0.812 50 L CB 1.947 44.210 42.059 0.340 0.000 1.257 50 L HN 0.840 nan 8.230 nan 0.000 0.435 51 G N 0.902 109.840 108.800 0.230 0.000 2.400 51 G HA2 0.629 4.589 3.960 -0.000 0.000 0.333 51 G HA3 0.629 4.589 3.960 -0.000 0.000 0.333 51 G C -1.573 173.455 174.900 0.212 0.000 1.143 51 G CA -0.246 44.945 45.100 0.151 0.000 0.914 51 G HN 0.583 nan 8.290 nan 0.000 0.480 52 Y N -0.890 119.466 120.300 0.093 0.000 2.615 52 Y HA 0.652 5.202 4.550 -0.001 0.000 0.341 52 Y C -1.055 174.854 175.900 0.014 0.000 1.089 52 Y CA -1.810 56.309 58.100 0.032 0.000 1.049 52 Y CB 1.797 40.289 38.460 0.053 0.000 1.296 52 Y HN 0.381 nan 8.280 nan 0.000 0.470 53 D N 1.405 121.842 120.400 0.062 0.000 2.365 53 D HA 0.329 4.968 4.640 -0.000 0.000 0.237 53 D C 0.721 177.059 176.300 0.064 0.000 1.190 53 D CA 0.198 54.195 54.000 -0.006 0.000 0.867 53 D CB 1.626 42.430 40.800 0.007 0.000 1.050 53 D HN 0.857 nan 8.370 nan 0.000 0.491 54 A N 2.956 125.757 122.820 -0.032 0.000 2.172 54 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 54 A C 1.977 179.616 177.584 0.091 0.000 1.154 54 A CA 1.378 53.471 52.037 0.094 0.000 0.701 54 A CB -0.310 18.692 19.000 0.003 0.000 0.789 54 A HN 0.561 nan 8.150 nan 0.000 0.465 55 S N -1.747 113.980 115.700 0.044 0.000 2.561 55 S HA 0.118 4.587 4.470 -0.000 0.000 0.225 55 S C 1.231 175.855 174.600 0.040 0.000 0.977 55 S CA 0.895 59.116 58.200 0.036 0.000 0.926 55 S CB -0.031 63.179 63.200 0.016 0.000 0.769 55 S HN 0.217 nan 8.310 nan 0.000 0.533 56 L N -0.204 121.050 121.223 0.051 0.000 2.730 56 L HA 0.607 4.946 4.340 -0.000 0.000 0.236 56 L C 0.026 176.918 176.870 0.037 0.000 1.061 56 L CA 0.628 55.487 54.840 0.031 0.000 0.898 56 L CB -0.067 41.995 42.059 0.005 0.000 1.270 56 L HN 0.317 nan 8.230 nan 0.000 0.500 57 L N -0.252 121.023 121.223 0.086 0.000 2.388 57 L HA 0.480 4.820 4.340 -0.000 0.000 0.264 57 L C -0.508 176.495 176.870 0.223 0.000 0.998 57 L CA -0.477 54.415 54.840 0.086 0.000 0.817 57 L CB 2.637 44.598 42.059 -0.163 0.000 1.338 57 L HN 0.006 nan 8.230 nan 0.000 0.414 58 E N 2.033 122.352 120.200 0.199 0.000 2.234 58 E HA 0.437 4.787 4.350 -0.000 0.000 0.266 58 E C -1.427 175.228 176.600 0.092 0.000 0.877 58 E CA -0.735 55.767 56.400 0.170 0.000 0.758 58 E CB 2.869 32.639 29.700 0.116 0.000 1.170 58 E HN 0.403 nan 8.360 nan 0.000 0.415 59 V N 4.577 124.451 119.914 -0.066 0.000 2.488 59 V HA 0.134 4.253 4.120 -0.000 0.000 0.277 59 V C 0.337 176.342 176.094 -0.147 0.000 1.046 59 V CA -0.063 62.085 62.300 -0.253 0.000 0.986 59 V CB 1.200 32.718 31.823 -0.507 0.000 0.989 59 V HN 0.727 nan 8.190 nan 0.000 0.475 60 V N 4.882 124.698 119.914 -0.165 0.000 2.500 60 V HA 0.189 4.309 4.120 -0.000 0.000 0.243 60 V C 0.969 176.990 176.094 -0.121 0.000 1.039 60 V CA 1.423 63.660 62.300 -0.104 0.000 1.053 60 V CB -0.135 31.640 31.823 -0.080 0.000 0.695 60 V HN 1.184 nan 8.190 nan 0.000 0.463 61 S N -1.802 113.793 115.700 -0.175 0.000 2.595 61 S HA 0.655 5.125 4.470 -0.000 0.000 0.270 61 S C -1.417 173.075 174.600 -0.181 0.000 1.145 61 S CA -0.674 57.438 58.200 -0.146 0.000 0.825 61 S CB 2.242 65.379 63.200 -0.105 0.000 1.107 61 S HN -0.057 nan 8.310 nan 0.000 0.461 62 V N 1.848 121.687 119.914 -0.125 0.000 2.524 62 V HA 0.603 4.722 4.120 -0.000 0.000 0.297 62 V C -1.533 174.562 176.094 0.001 0.000 1.035 62 V CA -0.477 61.775 62.300 -0.080 0.000 0.867 62 V CB 1.649 33.395 31.823 -0.127 0.000 1.004 62 V HN 0.964 nan 8.190 nan 0.000 0.426 63 D N 2.970 123.318 120.400 -0.086 0.000 2.619 63 D HA 0.672 5.312 4.640 -0.000 0.000 0.241 63 D C 0.076 176.039 176.300 -0.562 0.000 1.087 63 D CA -0.218 53.645 54.000 -0.229 0.000 0.851 63 D CB 2.557 43.249 40.800 -0.181 0.000 1.474 63 D HN 0.681 nan 8.370 nan 0.000 0.478 64 A N 1.074 123.305 122.820 -0.982 0.000 2.445 64 A HA 0.566 4.886 4.320 -0.000 0.000 0.242 64 A C 0.786 177.965 177.584 -0.676 0.000 1.075 64 A CA 0.179 51.394 52.037 -1.370 0.000 0.777 64 A CB 0.299 18.525 19.000 -1.290 0.000 1.013 64 A HN 0.522 nan 8.150 nan 0.000 0.493 65 G N 0.198 108.638 108.800 -0.601 0.000 2.535 65 G HA2 0.517 4.477 3.960 -0.000 0.000 0.303 65 G HA3 0.517 4.477 3.960 -0.000 0.000 0.303 65 G C -1.466 173.273 174.900 -0.269 0.000 1.237 65 G CA -0.903 43.992 45.100 -0.340 0.000 0.986 65 G HN 0.479 nan 8.290 nan 0.000 0.494 66 P HA -0.086 nan 4.420 nan 0.000 0.225 66 P C 1.759 178.997 177.300 -0.105 0.000 1.148 66 P CA 0.817 63.844 63.100 -0.122 0.000 0.779 66 P CB -0.019 31.631 31.700 -0.083 0.000 0.780 67 I N -3.776 116.721 120.570 -0.122 0.000 3.111 67 I HA 0.056 4.226 4.170 -0.000 0.000 0.272 67 I C 0.228 176.287 176.117 -0.096 0.000 1.268 67 I CA 0.315 61.563 61.300 -0.086 0.000 1.467 67 I CB -0.346 37.611 38.000 -0.072 0.000 1.087 67 I HN -0.354 nan 8.210 nan 0.000 0.467 68 V N 3.680 123.502 119.914 -0.153 0.000 2.385 68 V HA 0.240 4.360 4.120 -0.000 0.000 0.269 68 V C 0.172 176.258 176.094 -0.014 0.000 1.043 68 V CA -0.522 61.707 62.300 -0.117 0.000 0.906 68 V CB 0.806 32.482 31.823 -0.245 0.000 0.995 68 V HN 0.270 nan 8.190 nan 0.000 0.467 69 K N 3.724 124.178 120.400 0.091 0.000 2.118 69 K HA 0.320 4.640 4.320 -0.000 0.000 0.264 69 K C 0.664 177.341 176.600 0.127 0.000 1.000 69 K CA -0.657 55.686 56.287 0.092 0.000 0.929 69 K CB 0.246 32.809 32.500 0.104 0.000 1.021 69 K HN 0.542 nan 8.250 nan 0.000 0.463 70 N N 0.856 119.600 118.700 0.074 0.000 2.705 70 N HA -0.253 4.486 4.740 -0.000 0.000 0.255 70 N C 0.368 175.932 175.510 0.089 0.000 1.008 70 N CA 0.684 53.775 53.050 0.067 0.000 0.742 70 N CB -0.860 37.668 38.487 0.069 0.000 0.906 70 N HN 0.782 nan 8.380 nan 0.000 0.541 71 A N 0.020 122.878 122.820 0.064 0.000 1.933 71 A HA 0.069 4.388 4.320 -0.000 0.000 0.218 71 A C 2.390 180.047 177.584 0.123 0.000 1.175 71 A CA 2.100 54.191 52.037 0.091 0.000 0.628 71 A CB -0.762 18.196 19.000 -0.071 0.000 0.814 71 A HN 0.773 nan 8.150 nan 0.000 0.444 72 A N -0.613 122.245 122.820 0.063 0.000 1.933 72 A HA 0.001 4.321 4.320 -0.000 0.000 0.218 72 A C 2.192 179.812 177.584 0.060 0.000 1.175 72 A CA 1.909 53.981 52.037 0.058 0.000 0.628 72 A CB -0.715 18.300 19.000 0.026 0.000 0.814 72 A HN 0.410 nan 8.150 nan 0.000 0.444 73 V N 0.288 120.236 119.914 0.055 0.000 2.446 73 V HA -0.114 4.006 4.120 -0.000 0.000 0.244 73 V C 1.847 177.966 176.094 0.041 0.000 1.039 73 V CA 1.850 64.172 62.300 0.037 0.000 1.045 73 V CB -0.715 31.123 31.823 0.024 0.000 0.681 73 V HN 0.521 nan 8.190 nan 0.000 0.459 74 N N -1.150 117.605 118.700 0.092 0.000 2.392 74 N HA 0.139 4.879 4.740 -0.000 0.000 0.177 74 N C -0.039 175.584 175.510 0.189 0.000 1.066 74 N CA 0.236 53.323 53.050 0.062 0.000 0.895 74 N CB 0.436 39.004 38.487 0.135 0.000 0.988 74 N HN 0.504 nan 8.380 nan 0.000 0.457 75 F N 0.541 120.553 119.950 0.105 0.000 2.495 75 F HA 0.551 5.076 4.527 -0.002 0.000 0.327 75 F C -0.553 175.263 175.800 0.027 0.000 1.103 75 F CA -0.528 57.549 58.000 0.127 0.000 0.949 75 F CB 1.465 40.503 39.000 0.063 0.000 1.142 75 F HN -0.331 nan 8.300 nan 0.000 0.457 76 S N 2.515 117.907 115.700 -0.514 0.000 2.546 76 S HA 0.767 5.236 4.470 -0.000 0.000 0.274 76 S C -1.312 172.897 174.600 -0.651 0.000 1.121 76 S CA -0.729 57.238 58.200 -0.388 0.000 0.887 76 S CB 1.914 64.986 63.200 -0.215 0.000 1.094 76 S HN 0.837 nan 8.310 nan 0.000 0.474 77 S N 0.482 115.926 115.700 -0.425 0.000 2.625 77 S HA 0.896 5.365 4.470 -0.000 0.000 0.271 77 S C -1.104 173.318 174.600 -0.297 0.000 1.161 77 S CA -0.763 57.147 58.200 -0.484 0.000 0.820 77 S CB 1.840 64.703 63.200 -0.562 0.000 1.137 77 S HN 0.677 nan 8.310 nan 0.000 0.470 78 S N -0.523 114.994 115.700 -0.305 0.000 2.533 78 S HA 0.769 5.238 4.470 -0.000 0.000 0.271 78 S C -1.529 172.982 174.600 -0.149 0.000 1.143 78 S CA -0.168 57.930 58.200 -0.170 0.000 0.891 78 S CB 1.306 64.444 63.200 -0.103 0.000 1.105 78 S HN 1.784 nan 8.310 nan 0.000 0.468 79 A N 2.361 125.135 122.820 -0.076 0.000 2.359 79 A HA 0.868 5.187 4.320 -0.000 0.000 0.303 79 A C -0.518 177.117 177.584 0.085 0.000 1.066 79 A CA -0.538 51.510 52.037 0.018 0.000 0.730 79 A CB 1.547 20.531 19.000 -0.026 0.000 1.211 79 A HN 1.225 nan 8.150 nan 0.000 0.439 80 S N 2.549 118.333 115.700 0.140 0.000 2.603 80 S HA 0.415 4.885 4.470 -0.000 0.000 0.274 80 S C -0.184 174.465 174.600 0.082 0.000 1.168 80 S CA -0.231 58.030 58.200 0.102 0.000 0.963 80 S CB 0.467 63.694 63.200 0.043 0.000 1.078 80 S HN 1.192 nan 8.310 nan 0.000 0.477 81 N N 2.804 121.549 118.700 0.075 0.000 2.686 81 N HA -0.237 4.503 4.740 -0.000 0.000 0.261 81 N C 0.887 176.282 175.510 -0.192 0.000 1.001 81 N CA 1.050 54.087 53.050 -0.022 0.000 0.764 81 N CB -1.123 37.351 38.487 -0.020 0.000 0.898 81 N HN 1.742 nan 8.380 nan 0.000 0.544 82 G N -1.142 107.338 108.800 -0.534 0.000 2.175 82 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.244 82 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.244 82 G C 0.022 174.530 174.900 -0.654 0.000 0.982 82 G CA 0.483 44.930 45.100 -1.089 0.000 0.641 82 G HN 0.490 nan 8.290 nan 0.000 0.527 83 T N 1.028 115.487 114.554 -0.158 0.000 2.841 83 T HA 0.654 5.004 4.350 -0.000 0.000 0.285 83 T C -0.036 174.825 174.700 0.269 0.000 0.991 83 T CA -0.357 61.810 62.100 0.113 0.000 0.966 83 T CB 1.773 70.686 68.868 0.075 0.000 0.962 83 T HN 0.349 nan 8.240 nan 0.000 0.438 84 I N 2.473 123.222 120.570 0.297 0.000 2.362 84 I HA 0.393 4.563 4.170 -0.000 0.000 0.289 84 I C 0.165 176.263 176.117 -0.031 0.000 0.994 84 I CA -0.644 60.706 61.300 0.082 0.000 1.158 84 I CB 1.654 39.680 38.000 0.044 0.000 1.315 84 I HN 0.479 nan 8.210 nan 0.000 0.451 85 S N 5.860 121.438 115.700 -0.203 0.000 2.462 85 S HA 0.644 5.113 4.470 -0.000 0.000 0.294 85 S C -0.691 173.505 174.600 -0.673 0.000 1.144 85 S CA -0.438 57.603 58.200 -0.265 0.000 1.088 85 S CB 0.817 64.035 63.200 0.031 0.000 1.009 85 S HN 0.275 nan 8.310 nan 0.000 0.484 86 F N 2.284 121.806 119.950 -0.713 0.000 2.507 86 F HA 0.670 5.197 4.527 -0.001 0.000 0.325 86 F C -0.390 175.065 175.800 -0.575 0.000 1.116 86 F CA -0.915 56.652 58.000 -0.722 0.000 0.930 86 F CB 1.520 39.857 39.000 -1.105 0.000 1.146 86 F HN 0.309 nan 8.300 nan 0.000 0.447 87 L N 5.063 126.113 121.223 -0.288 0.000 2.438 87 L HA 0.603 4.942 4.340 -0.000 0.000 0.270 87 L C -2.008 174.849 176.870 -0.021 0.000 0.972 87 L CA -0.646 54.111 54.840 -0.138 0.000 0.831 87 L CB 1.525 43.493 42.059 -0.150 0.000 1.273 87 L HN 0.491 nan 8.230 nan 0.000 0.405 88 F N 6.515 126.492 119.950 0.046 0.000 2.540 88 F HA 0.818 5.346 4.527 0.002 0.000 0.317 88 F C -1.993 173.882 175.800 0.126 0.000 1.104 88 F CA -0.840 57.270 58.000 0.182 0.000 0.913 88 F CB 1.791 41.103 39.000 0.519 0.000 1.170 88 F HN 0.481 nan 8.300 nan 0.000 0.450 89 L N 5.824 126.446 121.223 -1.002 0.000 2.505 89 L HA 0.397 4.737 4.340 -0.000 0.000 0.266 89 L C -1.464 174.840 176.870 -0.942 0.000 0.954 89 L CA -0.450 53.893 54.840 -0.829 0.000 0.852 89 L CB 1.531 43.393 42.059 -0.328 0.000 1.282 89 L HN 0.660 nan 8.230 nan 0.000 0.403 90 D N 3.355 123.332 120.400 -0.706 0.000 2.346 90 D HA 0.039 4.679 4.640 -0.000 0.000 0.267 90 D C 0.579 176.793 176.300 -0.143 0.000 1.320 90 D CA 0.581 54.437 54.000 -0.239 0.000 0.951 90 D CB 0.458 41.275 40.800 0.029 0.000 1.079 90 D HN 0.609 nan 8.370 nan 0.000 0.509 91 N N 1.856 120.487 118.700 -0.115 0.000 2.512 91 N HA -0.117 4.623 4.740 -0.000 0.000 0.183 91 N C 1.347 176.840 175.510 -0.028 0.000 1.073 91 N CA 1.000 54.010 53.050 -0.068 0.000 0.911 91 N CB 0.239 38.694 38.487 -0.054 0.000 0.964 91 N HN 0.555 nan 8.380 nan 0.000 0.447 92 T N -1.352 113.197 114.554 -0.009 0.000 3.113 92 T HA 0.070 4.419 4.350 -0.000 0.000 0.256 92 T C 1.366 176.072 174.700 0.011 0.000 1.131 92 T CA -0.019 62.085 62.100 0.007 0.000 1.074 92 T CB 0.178 69.060 68.868 0.023 0.000 0.944 92 T HN 0.052 nan 8.240 nan 0.000 0.516 93 I N 1.026 121.599 120.570 0.005 0.000 4.205 93 I HA -0.318 3.852 4.170 -0.000 0.000 0.094 93 I C 1.660 177.799 176.117 0.036 0.000 0.521 93 I CA 2.349 63.657 61.300 0.013 0.000 1.179 93 I CB -2.522 35.484 38.000 0.009 0.000 1.046 93 I HN 0.669 nan 8.210 nan 0.000 0.179 94 T N -4.093 110.485 114.554 0.039 0.000 2.958 94 T HA 0.238 4.587 4.350 -0.000 0.000 0.256 94 T C 0.952 175.686 174.700 0.057 0.000 0.983 94 T CA 0.613 62.741 62.100 0.048 0.000 0.924 94 T CB 0.574 69.464 68.868 0.036 0.000 1.136 94 T HN 0.186 nan 8.240 nan 0.000 0.506 95 D N 1.696 122.130 120.400 0.056 0.000 2.389 95 D HA 0.174 4.813 4.640 -0.000 0.000 0.206 95 D C 0.667 177.012 176.300 0.075 0.000 1.055 95 D CA 0.360 54.394 54.000 0.057 0.000 0.856 95 D CB 0.486 41.312 40.800 0.043 0.000 0.957 95 D HN 0.576 nan 8.370 nan 0.000 0.509 96 E N 0.481 120.743 120.200 0.102 0.000 3.575 96 E HA 0.224 4.574 4.350 -0.000 0.000 0.201 96 E C -0.228 176.513 176.600 0.235 0.000 0.999 96 E CA -0.139 56.347 56.400 0.144 0.000 1.315 96 E CB 1.014 30.795 29.700 0.136 0.000 1.146 96 E HN 0.068 nan 8.360 nan 0.000 0.453 97 L N 1.050 122.396 121.223 0.205 0.000 2.452 97 L HA 0.281 4.621 4.340 -0.000 0.000 0.267 97 L C 0.513 177.524 176.870 0.234 0.000 1.188 97 L CA -0.328 54.670 54.840 0.263 0.000 0.821 97 L CB 0.611 42.778 42.059 0.179 0.000 1.102 97 L HN 0.177 nan 8.230 nan 0.000 0.470 98 I N 1.476 122.187 120.570 0.236 0.000 2.452 98 I HA 0.007 4.176 4.170 -0.000 0.000 0.287 98 I C 0.988 177.179 176.117 0.124 0.000 1.079 98 I CA 0.296 61.664 61.300 0.112 0.000 1.387 98 I CB 0.961 38.980 38.000 0.033 0.000 1.404 98 I HN 0.786 nan 8.210 nan 0.000 0.522 99 T N 1.465 116.074 114.554 0.091 0.000 2.975 99 T HA 0.409 4.759 4.350 -0.000 0.000 0.261 99 T C 0.398 175.135 174.700 0.062 0.000 0.984 99 T CA -0.176 61.970 62.100 0.077 0.000 0.911 99 T CB 0.474 69.381 68.868 0.064 0.000 1.127 99 T HN 0.505 nan 8.240 nan 0.000 0.514 100 A N 1.347 124.202 122.820 0.058 0.000 2.325 100 A HA 0.689 5.009 4.320 -0.000 0.000 0.333 100 A C -0.880 176.740 177.584 0.060 0.000 1.155 100 A CA -0.676 51.388 52.037 0.044 0.000 0.814 100 A CB 0.676 19.691 19.000 0.025 0.000 1.206 100 A HN 0.248 nan 8.150 nan 0.000 0.482 101 D N -0.033 120.397 120.400 0.051 0.000 2.362 101 D HA 0.575 5.215 4.640 -0.000 0.000 0.242 101 D C 0.744 177.069 176.300 0.041 0.000 1.132 101 D CA 1.660 55.698 54.000 0.064 0.000 0.907 101 D CB 1.287 42.113 40.800 0.043 0.000 1.195 101 D HN 1.055 nan 8.370 nan 0.000 0.429 102 G N -0.828 107.999 108.800 0.045 0.000 2.339 102 G HA2 0.093 4.052 3.960 -0.000 0.000 0.275 102 G HA3 0.093 4.052 3.960 -0.000 0.000 0.275 102 G C -1.439 173.451 174.900 -0.016 0.000 1.323 102 G CA -0.781 44.323 45.100 0.008 0.000 0.927 102 G HN 0.397 nan 8.290 nan 0.000 0.486 103 V N 1.527 121.413 119.914 -0.048 0.000 2.432 103 V HA 0.393 4.513 4.120 -0.000 0.000 0.271 103 V C 1.184 177.190 176.094 -0.146 0.000 1.046 103 V CA 0.305 62.564 62.300 -0.069 0.000 0.945 103 V CB 0.982 32.767 31.823 -0.062 0.000 0.992 103 V HN 0.731 nan 8.190 nan 0.000 0.471 104 F N 4.609 124.322 119.950 -0.395 0.000 2.219 104 F HA 0.528 5.054 4.527 -0.001 0.000 0.294 104 F C 0.930 176.557 175.800 -0.289 0.000 1.086 104 F CA 0.695 58.365 58.000 -0.551 0.000 1.330 104 F CB 0.259 38.617 39.000 -1.070 0.000 1.047 104 F HN 0.517 nan 8.300 nan 0.000 0.495 105 A N 0.126 122.828 122.820 -0.197 0.000 2.594 105 A HA 0.546 4.866 4.320 -0.000 0.000 0.295 105 A C -1.549 176.019 177.584 -0.027 0.000 1.071 105 A CA -0.848 51.078 52.037 -0.185 0.000 0.685 105 A CB 0.806 19.932 19.000 0.211 0.000 1.285 105 A HN 0.170 nan 8.150 nan 0.000 0.405 106 N N 1.069 119.729 118.700 -0.065 0.000 2.407 106 N HA 0.516 5.256 4.740 -0.000 0.000 0.277 106 N C -1.241 174.243 175.510 -0.043 0.000 0.995 106 N CA -0.130 52.898 53.050 -0.037 0.000 0.903 106 N CB 1.587 40.025 38.487 -0.082 0.000 1.218 106 N HN 0.589 nan 8.380 nan 0.000 0.487 107 I N 1.822 122.359 120.570 -0.056 0.000 2.336 107 I HA 0.250 4.420 4.170 -0.000 0.000 0.292 107 I C 0.443 176.347 176.117 -0.356 0.000 0.991 107 I CA -0.534 60.609 61.300 -0.262 0.000 1.227 107 I CB 1.043 38.794 38.000 -0.415 0.000 1.366 107 I HN 0.040 nan 8.210 nan 0.000 0.466 108 K N 6.432 126.609 120.400 -0.372 0.000 2.211 108 K HA 0.526 4.846 4.320 -0.000 0.000 0.275 108 K C -1.266 175.109 176.600 -0.374 0.000 1.024 108 K CA -0.453 55.678 56.287 -0.260 0.000 0.887 108 K CB 1.354 33.768 32.500 -0.144 0.000 1.084 108 K HN 0.282 nan 8.250 nan 0.000 0.463 109 F N 1.728 121.638 119.950 -0.067 0.000 2.495 109 F HA 0.340 4.867 4.527 0.000 0.000 0.327 109 F C 0.468 176.239 175.800 -0.049 0.000 1.103 109 F CA -0.844 57.103 58.000 -0.088 0.000 0.949 109 F CB 1.694 40.642 39.000 -0.087 0.000 1.142 109 F HN 0.243 nan 8.300 nan 0.000 0.457 110 K N 3.861 124.354 120.400 0.153 0.000 2.172 110 K HA 0.567 4.887 4.320 -0.000 0.000 0.276 110 K C -1.075 175.582 176.600 0.095 0.000 1.013 110 K CA -0.462 55.882 56.287 0.095 0.000 0.913 110 K CB 0.769 33.304 32.500 0.057 0.000 1.055 110 K HN 0.624 nan 8.250 nan 0.000 0.461 111 L N 4.499 125.760 121.223 0.064 0.000 2.312 111 L HA 0.359 4.699 4.340 -0.000 0.000 0.281 111 L C 0.401 177.292 176.870 0.035 0.000 1.070 111 L CA -0.669 54.196 54.840 0.041 0.000 0.805 111 L CB 1.221 43.296 42.059 0.026 0.000 1.174 111 L HN 0.607 nan 8.230 nan 0.000 0.434 112 K N 0.964 121.383 120.400 0.031 0.000 2.399 112 K HA 0.322 4.642 4.320 -0.000 0.000 0.247 112 K C 0.009 176.621 176.600 0.019 0.000 1.036 112 K CA -0.664 55.640 56.287 0.029 0.000 0.977 112 K CB 1.091 33.612 32.500 0.035 0.000 1.272 112 K HN 0.482 nan 8.250 nan 0.000 0.501 113 S N 0.535 116.246 115.700 0.018 0.000 2.576 113 S HA 0.296 4.766 4.470 -0.000 0.000 0.276 113 S C -0.634 173.972 174.600 0.011 0.000 1.339 113 S CA -0.803 57.405 58.200 0.013 0.000 1.039 113 S CB 0.213 63.420 63.200 0.012 0.000 0.902 113 S HN 0.367 nan 8.310 nan 0.000 0.516 114 V N 2.052 121.971 119.914 0.008 0.000 2.971 114 V HA 0.617 4.736 4.120 -0.000 0.000 0.309 114 V C 0.831 176.928 176.094 0.006 0.000 1.130 114 V CA -0.225 62.079 62.300 0.006 0.000 0.964 114 V CB 1.022 32.848 31.823 0.004 0.000 1.029 114 V HN 0.903 nan 8.190 nan 0.000 0.427 115 T N -0.817 113.740 114.554 0.005 0.000 3.067 115 T HA 0.638 4.988 4.350 -0.000 0.000 0.261 115 T C 0.611 175.313 174.700 0.004 0.000 1.110 115 T CA 0.854 62.956 62.100 0.005 0.000 1.113 115 T CB 0.062 68.933 68.868 0.005 0.000 0.917 115 T HN 1.992 nan 8.240 nan 0.000 0.499 116 A N 0.310 123.132 122.820 0.004 0.000 2.599 116 A HA 0.607 4.927 4.320 -0.000 0.000 0.290 116 A C -0.853 176.733 177.584 0.003 0.000 1.101 116 A CA -1.102 50.937 52.037 0.004 0.000 0.674 116 A CB 0.799 19.801 19.000 0.004 0.000 1.277 116 A HN 0.241 nan 8.150 nan 0.000 0.419 117 K N 0.832 121.234 120.400 0.003 0.000 2.473 117 K HA 0.206 4.526 4.320 -0.000 0.000 0.277 117 K C -0.907 175.694 176.600 0.002 0.000 1.052 117 K CA 1.115 57.403 56.287 0.003 0.000 1.114 117 K CB -0.087 32.415 32.500 0.003 0.000 0.869 117 K HN 0.578 nan 8.250 nan 0.000 0.481 118 T N 3.525 118.079 114.554 -0.000 0.000 2.879 118 T HA 0.164 4.514 4.350 -0.000 0.000 0.290 118 T C -0.989 173.708 174.700 -0.006 0.000 0.993 118 T CA -0.611 61.487 62.100 -0.003 0.000 0.975 118 T CB 1.683 70.549 68.868 -0.004 0.000 0.981 118 T HN 0.445 nan 8.240 nan 0.000 0.439 119 T N 2.937 117.488 114.554 -0.005 0.000 2.738 119 T HA 0.436 4.786 4.350 -0.000 0.000 0.298 119 T C 0.192 174.885 174.700 -0.011 0.000 0.962 119 T CA -0.235 61.861 62.100 -0.007 0.000 0.972 119 T CB 0.906 69.774 68.868 0.001 0.000 0.928 119 T HN 0.553 nan 8.240 nan 0.000 0.474 120 T N 6.233 120.770 114.554 -0.027 0.000 2.771 120 T HA 0.503 4.852 4.350 -0.000 0.000 0.281 120 T C -2.551 172.127 174.700 -0.035 0.000 0.982 120 T CA -2.257 59.824 62.100 -0.032 0.000 0.978 120 T CB 0.777 69.617 68.868 -0.048 0.000 0.930 120 T HN 0.254 nan 8.240 nan 0.000 0.447 121 P HA 0.388 nan 4.420 nan 0.000 0.281 121 P C -1.175 176.140 177.300 0.025 0.000 1.249 121 P CA -0.498 62.611 63.100 0.015 0.000 0.810 121 P CB 1.190 32.911 31.700 0.035 0.000 1.008 122 V N 2.688 122.632 119.914 0.049 0.000 2.349 122 V HA 0.384 4.504 4.120 -0.000 0.000 0.284 122 V C 0.610 176.765 176.094 0.101 0.000 1.014 122 V CA -0.211 62.148 62.300 0.097 0.000 0.826 122 V CB 1.047 32.942 31.823 0.121 0.000 1.009 122 V HN 0.805 nan 8.190 nan 0.000 0.431 123 T N 1.074 115.693 114.554 0.109 0.000 2.930 123 T HA 0.740 5.090 4.350 -0.000 0.000 0.290 123 T C -0.546 174.219 174.700 0.108 0.000 1.052 123 T CA -0.650 61.528 62.100 0.131 0.000 1.017 123 T CB 1.560 70.519 68.868 0.151 0.000 1.137 123 T HN 0.086 nan 8.240 nan 0.000 0.511 124 F N 1.457 121.511 119.950 0.173 0.000 2.456 124 F HA 0.436 4.963 4.527 -0.001 0.000 0.358 124 F C 1.219 177.137 175.800 0.197 0.000 1.095 124 F CA -0.268 57.859 58.000 0.211 0.000 1.216 124 F CB 0.844 39.937 39.000 0.154 0.000 1.125 124 F HN 0.404 nan 8.300 nan 0.000 0.549 125 K N 1.930 122.562 120.400 0.386 0.000 2.139 125 K HA 0.255 4.575 4.320 -0.000 0.000 0.243 125 K C -0.881 175.912 176.600 0.322 0.000 0.983 125 K CA -1.092 55.369 56.287 0.290 0.000 0.890 125 K CB 0.736 33.382 32.500 0.242 0.000 1.090 125 K HN 0.438 nan 8.250 nan 0.000 0.445 126 D N 0.703 121.227 120.400 0.206 0.000 2.414 126 D HA 0.332 4.972 4.640 -0.000 0.000 0.242 126 D C 0.403 176.825 176.300 0.204 0.000 1.129 126 D CA 0.800 54.909 54.000 0.182 0.000 0.885 126 D CB 1.037 41.897 40.800 0.099 0.000 1.198 126 D HN 0.685 nan 8.370 nan 0.000 0.437 127 G N -0.518 108.435 108.800 0.256 0.000 2.348 127 G HA2 0.532 4.492 3.960 -0.000 0.000 0.606 127 G HA3 0.532 4.492 3.960 -0.000 0.000 0.606 127 G C -0.119 175.047 174.900 0.444 0.000 1.466 127 G CA 0.121 45.392 45.100 0.285 0.000 0.950 127 G HN 1.010 nan 8.290 nan 0.000 0.657 128 G N -0.961 108.056 108.800 0.362 0.000 2.710 128 G HA2 0.571 4.531 3.960 -0.000 0.000 0.668 128 G HA3 0.571 4.531 3.960 -0.000 0.000 0.668 128 G C 0.074 175.084 174.900 0.184 0.000 1.320 128 G CA 0.886 46.155 45.100 0.282 0.000 0.860 128 G HN 2.918 nan 8.290 nan 0.000 0.538 129 A N -0.859 122.009 122.820 0.080 0.000 2.609 129 A HA 0.899 5.219 4.320 -0.000 0.000 0.291 129 A C -1.206 176.361 177.584 -0.028 0.000 1.096 129 A CA -0.565 51.542 52.037 0.116 0.000 0.684 129 A CB 1.171 20.232 19.000 0.101 0.000 1.282 129 A HN 1.545 nan 8.150 nan 0.000 0.412 130 F N 0.242 120.199 119.950 0.013 0.000 2.495 130 F HA 0.639 5.167 4.527 0.001 0.000 0.327 130 F C 0.912 176.714 175.800 0.003 0.000 1.103 130 F CA -0.210 57.784 58.000 -0.010 0.000 0.949 130 F CB 2.750 41.671 39.000 -0.131 0.000 1.142 130 F HN 0.780 nan 8.300 nan 0.000 0.457 131 G N 1.521 110.426 108.800 0.176 0.000 2.452 131 G HA2 0.493 4.453 3.960 -0.000 0.000 0.324 131 G HA3 0.493 4.453 3.960 -0.000 0.000 0.324 131 G C -1.341 173.640 174.900 0.136 0.000 1.214 131 G CA -0.693 44.484 45.100 0.128 0.000 0.947 131 G HN 0.583 nan 8.290 nan 0.000 0.478 132 D N 0.069 120.527 120.400 0.097 0.000 2.425 132 D HA 0.321 4.961 4.640 -0.000 0.000 0.274 132 D C 1.648 178.010 176.300 0.103 0.000 1.242 132 D CA 0.101 54.154 54.000 0.088 0.000 1.060 132 D CB 0.098 40.929 40.800 0.052 0.000 1.112 132 D HN 0.438 nan 8.370 nan 0.000 0.561 133 G N -2.156 106.699 108.800 0.091 0.000 2.679 133 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.212 133 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.212 133 G C 1.036 175.981 174.900 0.074 0.000 1.137 133 G CA 1.041 46.199 45.100 0.097 0.000 0.787 133 G HN 0.681 nan 8.290 nan 0.000 0.534 134 T N -2.951 111.639 114.554 0.060 0.000 3.176 134 T HA 0.327 4.676 4.350 -0.000 0.000 0.263 134 T C 1.281 176.008 174.700 0.045 0.000 1.021 134 T CA -0.171 61.957 62.100 0.046 0.000 0.905 134 T CB -0.000 68.889 68.868 0.035 0.000 1.057 134 T HN 0.094 nan 8.240 nan 0.000 0.558 135 M N -0.012 119.623 119.600 0.058 0.000 2.899 135 M HA -0.152 4.327 4.480 -0.000 0.000 0.195 135 M C -0.168 176.160 176.300 0.048 0.000 0.603 135 M CA 0.380 55.712 55.300 0.054 0.000 0.712 135 M CB -3.220 29.401 32.600 0.037 0.000 2.569 135 M HN 0.409 nan 8.290 nan 0.000 0.406 136 S N 0.330 116.059 115.700 0.047 0.000 2.565 136 S HA 0.472 4.942 4.470 -0.000 0.000 0.290 136 S C 0.432 175.060 174.600 0.046 0.000 1.150 136 S CA -0.891 57.332 58.200 0.040 0.000 1.058 136 S CB 2.686 65.904 63.200 0.030 0.000 1.032 136 S HN 0.321 nan 8.310 nan 0.000 0.510 137 K N 2.135 122.561 120.400 0.043 0.000 2.484 137 K HA 0.075 4.394 4.320 -0.000 0.000 0.280 137 K C -0.782 175.841 176.600 0.038 0.000 1.013 137 K CA 0.244 56.562 56.287 0.051 0.000 1.029 137 K CB 0.059 32.586 32.500 0.044 0.000 0.902 137 K HN 0.499 nan 8.250 nan 0.000 0.481 138 I N 5.075 125.673 120.570 0.047 0.000 2.322 138 I HA 0.038 4.208 4.170 -0.000 0.000 0.292 138 I C 1.098 177.204 176.117 -0.020 0.000 1.060 138 I CA -0.183 61.117 61.300 -0.000 0.000 1.309 138 I CB 1.445 39.428 38.000 -0.028 0.000 1.415 138 I HN 0.813 nan 8.210 nan 0.000 0.492 139 A N 4.287 127.089 122.820 -0.031 0.000 1.968 139 A HA 0.019 4.338 4.320 -0.000 0.000 0.217 139 A C 1.106 178.652 177.584 -0.064 0.000 1.169 139 A CA 0.928 52.947 52.037 -0.031 0.000 0.638 139 A CB 0.013 18.997 19.000 -0.026 0.000 0.812 139 A HN 0.590 nan 8.150 nan 0.000 0.446 140 S N -0.385 115.256 115.700 -0.099 0.000 2.530 140 S HA 0.565 5.035 4.470 -0.000 0.000 0.322 140 S C -0.943 173.524 174.600 -0.221 0.000 1.085 140 S CA -0.420 57.698 58.200 -0.137 0.000 1.096 140 S CB 1.611 64.743 63.200 -0.113 0.000 0.988 140 S HN 0.143 nan 8.310 nan 0.000 0.466 141 V N 3.316 123.061 119.914 -0.280 0.000 2.525 141 V HA 0.393 4.513 4.120 -0.000 0.000 0.299 141 V C -0.107 175.748 176.094 -0.398 0.000 1.034 141 V CA -0.766 61.264 62.300 -0.450 0.000 0.863 141 V CB 2.019 33.439 31.823 -0.673 0.000 0.999 141 V HN 0.808 nan 8.190 nan 0.000 0.423 142 T N 5.351 119.680 114.554 -0.375 0.000 2.729 142 T HA 0.348 4.698 4.350 -0.000 0.000 0.296 142 T C -0.122 174.330 174.700 -0.412 0.000 0.928 142 T CA -0.294 61.616 62.100 -0.317 0.000 1.045 142 T CB 0.197 68.930 68.868 -0.225 0.000 0.902 142 T HN 0.521 nan 8.240 nan 0.000 0.500 143 K N 2.968 123.079 120.400 -0.482 0.000 2.339 143 K HA 0.456 4.776 4.320 -0.000 0.000 0.264 143 K C -0.397 175.955 176.600 -0.412 0.000 0.986 143 K CA -0.581 55.236 56.287 -0.783 0.000 0.866 143 K CB 1.399 33.075 32.500 -1.373 0.000 1.103 143 K HN 0.406 nan 8.250 nan 0.000 0.441 144 T N 2.536 117.021 114.554 -0.115 0.000 2.792 144 T HA 0.287 4.636 4.350 -0.000 0.000 0.280 144 T C -0.177 174.691 174.700 0.281 0.000 0.990 144 T CA -0.930 61.213 62.100 0.072 0.000 0.960 144 T CB 0.754 69.640 68.868 0.030 0.000 0.939 144 T HN 0.399 nan 8.240 nan 0.000 0.439 145 N N 1.263 120.111 118.700 0.246 0.000 2.424 145 N HA 0.599 5.339 4.740 -0.000 0.000 0.257 145 N C 0.565 176.167 175.510 0.153 0.000 1.250 145 N CA -0.166 53.031 53.050 0.245 0.000 0.946 145 N CB 1.097 39.695 38.487 0.185 0.000 1.175 145 N HN 0.803 nan 8.380 nan 0.000 0.477 146 G N -1.351 107.524 108.800 0.124 0.000 3.262 146 G HA2 0.704 4.664 3.960 -0.000 0.000 0.229 146 G HA3 0.704 4.664 3.960 -0.000 0.000 0.229 146 G C -1.191 173.750 174.900 0.068 0.000 1.280 146 G CA -0.372 44.785 45.100 0.095 0.000 0.951 146 G HN 0.706 nan 8.290 nan 0.000 0.589 147 S N -2.650 113.080 115.700 0.050 0.000 2.627 147 S HA 0.600 5.069 4.470 -0.000 0.000 0.268 147 S C -1.797 172.796 174.600 -0.011 0.000 1.130 147 S CA -0.661 57.543 58.200 0.008 0.000 0.819 147 S CB 1.487 64.693 63.200 0.011 0.000 1.100 147 S HN 1.042 nan 8.310 nan 0.000 0.465 148 V N 1.262 121.139 119.914 -0.062 0.000 2.540 148 V HA 0.639 4.758 4.120 -0.000 0.000 0.302 148 V C -0.367 175.705 176.094 -0.038 0.000 1.035 148 V CA -0.455 61.811 62.300 -0.056 0.000 0.873 148 V CB 1.965 33.707 31.823 -0.134 0.000 0.992 148 V HN 1.014 nan 8.190 nan 0.000 0.428 149 T N 6.255 120.801 114.554 -0.013 0.000 2.733 149 T HA 0.573 4.922 4.350 -0.000 0.000 0.294 149 T C -0.110 174.587 174.700 -0.006 0.000 0.956 149 T CA 0.009 62.105 62.100 -0.007 0.000 0.987 149 T CB 0.169 69.039 68.868 0.002 0.000 0.920 149 T HN 0.395 nan 8.240 nan 0.000 0.470 150 I N 3.495 124.060 120.570 -0.009 0.000 2.312 150 I HA 0.347 4.517 4.170 -0.000 0.000 0.290 150 I C -0.130 175.988 176.117 0.001 0.000 1.008 150 I CA -0.620 60.678 61.300 -0.003 0.000 1.226 150 I CB 1.039 39.035 38.000 -0.007 0.000 1.371 150 I HN 0.438 nan 8.210 nan 0.000 0.468 151 D N 9.420 129.823 120.400 0.004 0.000 2.505 151 D HA 0.408 5.048 4.640 -0.000 0.000 0.250 151 D C -2.503 173.800 176.300 0.006 0.000 1.164 151 D CA -1.836 52.167 54.000 0.005 0.000 0.870 151 D CB 2.302 43.105 40.800 0.006 0.000 1.160 151 D HN 0.146 nan 8.370 nan 0.000 0.549 152 P HA 0.000 nan 4.420 nan 0.000 0.216 152 P CA 0.000 63.104 63.100 0.006 0.000 0.800 152 P CB 0.000 31.703 31.700 0.006 0.000 0.726