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 3dtd_1_I DATA FIRST_RESID 42 DATA SEQUENCE SLTETYGLWS INcGIQEGKK VcFMHRQEVN DQNRVVVAMS VVLNADGVVS DATA SEQUENCE GNLTVPFGIL VSKPVRLQVD EGKAVIETGI RTcVPAGcIV PIVFDKNYVA DATA SEQUENCE ALRAGKHLKL AMTIAAPGEP PLNDLFVQLN GFSNALNRLI ALQKE 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 42 S HA 0.000 nan 4.470 nan 0.000 0.327 42 S C 0.000 174.601 174.600 0.002 0.000 1.055 42 S CA 0.000 58.206 58.200 0.011 0.000 1.107 42 S CB 0.000 63.216 63.200 0.026 0.000 0.593 43 L N 3.480 124.701 121.223 -0.004 0.000 2.380 43 L HA 0.525 4.865 4.340 0.000 0.000 0.273 43 L C 0.586 177.447 176.870 -0.016 0.000 1.138 43 L CA 0.818 55.654 54.840 -0.008 0.000 0.832 43 L CB 1.212 43.266 42.059 -0.009 0.000 1.124 43 L HN 0.580 nan 8.230 nan 0.000 0.454 44 T N 4.517 119.063 114.554 -0.014 0.000 2.761 44 T HA 0.245 4.595 4.350 0.000 0.000 0.296 44 T C -0.113 174.561 174.700 -0.044 0.000 0.934 44 T CA -0.454 61.635 62.100 -0.019 0.000 1.091 44 T CB 0.033 68.903 68.868 0.003 0.000 0.896 44 T HN 0.505 nan 8.240 nan 0.000 0.515 45 E N 2.090 122.263 120.200 -0.045 0.000 2.277 45 E HA 0.421 4.771 4.350 0.000 0.000 0.274 45 E C -0.382 176.134 176.600 -0.139 0.000 1.022 45 E CA -0.691 55.656 56.400 -0.089 0.000 0.853 45 E CB 1.045 30.765 29.700 0.033 0.000 1.086 45 E HN 0.420 nan 8.360 nan 0.000 0.397 46 T N 2.147 116.506 114.554 -0.326 0.000 2.841 46 T HA 0.372 4.722 4.350 0.000 0.000 0.285 46 T C -1.234 173.158 174.700 -0.514 0.000 0.991 46 T CA -0.620 61.322 62.100 -0.264 0.000 0.966 46 T CB 0.283 69.049 68.868 -0.170 0.000 0.962 46 T HN 0.294 nan 8.240 nan 0.000 0.438 47 Y N 1.980 122.300 120.300 0.034 0.000 2.488 47 Y HA 0.508 5.058 4.550 0.000 0.000 0.330 47 Y C 1.168 177.132 175.900 0.107 0.000 1.013 47 Y CA -0.180 57.950 58.100 0.050 0.000 1.304 47 Y CB 1.220 39.694 38.460 0.024 0.000 1.098 47 Y HN 1.031 nan 8.280 nan 0.000 0.498 48 G N 1.669 110.566 108.800 0.161 0.000 2.620 48 G HA2 -0.354 3.606 3.960 0.000 0.000 0.315 48 G HA3 -0.354 3.606 3.960 0.000 0.000 0.315 48 G C 0.776 175.757 174.900 0.135 0.000 1.179 48 G CA 0.767 45.959 45.100 0.153 0.000 0.971 48 G HN 0.567 nan 8.290 nan 0.000 0.544 49 L N -0.442 120.900 121.223 0.198 0.000 2.567 49 L HA 0.332 4.672 4.340 0.000 0.000 0.225 49 L C 0.768 177.625 176.870 -0.021 0.000 1.119 49 L CA -0.237 54.650 54.840 0.080 0.000 0.871 49 L CB 0.053 42.148 42.059 0.059 0.000 1.036 49 L HN 0.331 nan 8.230 nan 0.000 0.459 50 W N -0.155 121.166 121.300 0.034 0.000 2.449 50 W HA 0.379 5.039 4.660 0.000 0.000 0.331 50 W C 0.327 176.804 176.519 -0.069 0.000 1.119 50 W CA -0.101 57.240 57.345 -0.007 0.000 1.240 50 W CB 1.374 30.844 29.460 0.016 0.000 1.251 50 W HN -0.254 nan 8.180 nan 0.000 0.576 51 S N 2.706 118.378 115.700 -0.048 0.000 2.568 51 S HA 0.705 5.175 4.470 0.000 0.000 0.302 51 S C -0.871 173.588 174.600 -0.235 0.000 1.082 51 S CA -0.739 57.313 58.200 -0.247 0.000 1.009 51 S CB 1.197 64.057 63.200 -0.567 0.000 1.069 51 S HN 0.249 nan 8.310 nan 0.000 0.500 52 I N 2.443 122.952 120.570 -0.101 0.000 2.466 52 I HA 0.402 4.572 4.170 0.000 0.000 0.289 52 I C -1.011 175.024 176.117 -0.136 0.000 1.026 52 I CA -0.541 60.716 61.300 -0.072 0.000 1.078 52 I CB 1.934 39.956 38.000 0.036 0.000 1.249 52 I HN 0.545 nan 8.210 nan 0.000 0.429 53 N N 4.489 122.963 118.700 -0.377 0.000 2.238 53 N HA 0.604 5.344 4.740 0.000 0.000 0.302 53 N C -1.517 173.679 175.510 -0.524 0.000 1.072 53 N CA -0.394 52.378 53.050 -0.463 0.000 0.792 53 N CB 2.098 40.271 38.487 -0.524 0.000 1.425 53 N HN 0.419 nan 8.380 nan 0.000 0.478 54 c N 1.035 119.520 118.600 -0.192 0.000 2.456 54 c HA 0.941 5.511 4.570 0.000 0.000 0.325 54 c C 0.873 174.990 174.090 0.045 0.000 1.217 54 c CA -0.542 55.759 56.329 -0.047 0.000 1.687 54 c CB 0.582 43.082 42.510 -0.015 0.000 2.270 54 c HN 0.820 nan 8.230 nan 0.000 0.499 55 G N 0.915 109.788 108.800 0.121 0.000 2.818 55 G HA2 0.796 4.756 3.960 0.000 0.000 0.286 55 G HA3 0.796 4.756 3.960 0.000 0.000 0.286 55 G C -1.545 173.405 174.900 0.083 0.000 1.364 55 G CA -0.539 44.630 45.100 0.115 0.000 0.938 55 G HN 0.577 nan 8.290 nan 0.000 0.490 56 I N 0.624 121.232 120.570 0.063 0.000 2.405 56 I HA 0.288 4.458 4.170 0.000 0.000 0.280 56 I C -0.107 176.034 176.117 0.041 0.000 1.027 56 I CA -0.074 61.254 61.300 0.046 0.000 1.161 56 I CB 1.620 39.640 38.000 0.033 0.000 1.300 56 I HN 0.255 nan 8.210 nan 0.000 0.463 57 Q N 4.580 124.405 119.800 0.041 0.000 2.347 57 Q HA 0.380 4.720 4.340 0.000 0.000 0.262 57 Q C -0.200 175.813 176.000 0.021 0.000 0.980 57 Q CA -0.651 55.169 55.803 0.028 0.000 0.867 57 Q CB 1.220 29.973 28.738 0.026 0.000 1.242 57 Q HN 0.391 nan 8.270 nan 0.000 0.453 58 E N 1.780 121.989 120.200 0.015 0.000 2.320 58 E HA -0.205 4.145 4.350 0.000 0.000 0.234 58 E C 0.249 176.857 176.600 0.013 0.000 1.183 58 E CA 1.033 57.440 56.400 0.011 0.000 0.713 58 E CB -1.442 28.262 29.700 0.008 0.000 1.226 58 E HN 1.060 nan 8.360 nan 0.000 0.382 59 G N 0.144 108.953 108.800 0.015 0.000 2.295 59 G HA2 -0.368 3.592 3.960 0.000 0.000 0.287 59 G HA3 -0.368 3.592 3.960 0.000 0.000 0.287 59 G C 0.078 174.988 174.900 0.016 0.000 1.055 59 G CA 0.879 45.988 45.100 0.014 0.000 0.922 59 G HN 0.419 nan 8.290 nan 0.000 0.503 60 K N -0.792 119.620 120.400 0.021 0.000 2.523 60 K HA 0.426 4.746 4.320 0.000 0.000 0.257 60 K C -0.228 176.391 176.600 0.031 0.000 0.932 60 K CA -0.973 55.327 56.287 0.023 0.000 0.812 60 K CB 1.339 33.852 32.500 0.022 0.000 1.326 60 K HN 0.078 nan 8.250 nan 0.000 0.433 61 K N 3.668 124.087 120.400 0.030 0.000 2.278 61 K HA 0.154 4.474 4.320 0.000 0.000 0.289 61 K C -0.654 175.976 176.600 0.049 0.000 1.080 61 K CA -0.426 55.884 56.287 0.037 0.000 0.934 61 K CB 0.196 32.712 32.500 0.027 0.000 1.093 61 K HN 0.381 nan 8.250 nan 0.000 0.459 62 V N 2.032 121.989 119.914 0.072 0.000 2.384 62 V HA 0.465 4.585 4.120 0.000 0.000 0.287 62 V C -0.383 175.800 176.094 0.148 0.000 1.020 62 V CA -1.034 61.328 62.300 0.104 0.000 0.850 62 V CB 0.928 32.818 31.823 0.110 0.000 0.987 62 V HN 0.675 nan 8.190 nan 0.000 0.436 63 c N 6.715 125.394 118.600 0.130 0.000 2.379 63 c HA 0.867 5.437 4.570 0.000 0.000 0.323 63 c C -0.121 174.075 174.090 0.178 0.000 1.262 63 c CA -0.715 55.669 56.329 0.091 0.000 1.581 63 c CB 0.325 42.846 42.510 0.018 0.000 2.221 63 c HN 0.963 nan 8.230 nan 0.000 0.497 64 F N 1.077 121.083 119.950 0.094 0.000 2.561 64 F HA 0.807 5.334 4.527 0.000 0.000 0.321 64 F C -0.537 175.395 175.800 0.220 0.000 1.065 64 F CA -1.456 56.623 58.000 0.132 0.000 0.934 64 F CB 1.176 40.246 39.000 0.117 0.000 1.215 64 F HN 0.433 nan 8.300 nan 0.000 0.471 65 M N 4.107 123.939 119.600 0.387 0.000 2.167 65 M HA 0.421 4.901 4.480 0.000 0.000 0.333 65 M C -1.576 175.091 176.300 0.612 0.000 1.030 65 M CA -0.359 55.136 55.300 0.325 0.000 0.963 65 M CB 0.967 33.634 32.600 0.111 0.000 1.589 65 M HN 1.052 nan 8.290 nan 0.000 0.431 66 H N 1.772 121.115 119.070 0.455 0.000 2.980 66 H HA 0.884 5.440 4.556 0.000 0.000 0.367 66 H C -1.477 173.779 175.328 -0.119 0.000 1.206 66 H CA -1.214 55.005 56.048 0.285 0.000 1.126 66 H CB 1.519 31.455 29.762 0.290 0.000 1.838 66 H HN 0.636 nan 8.280 nan 0.000 0.552 67 R N 1.278 121.604 120.500 -0.290 0.000 2.522 67 R HA 0.313 4.653 4.340 0.000 0.000 0.273 67 R C -1.812 174.330 176.300 -0.263 0.000 1.133 67 R CA -0.398 55.350 56.100 -0.587 0.000 0.969 67 R CB 1.875 31.286 30.300 -1.481 0.000 1.235 67 R HN 0.847 nan 8.270 nan 0.000 0.433 68 Q N 2.275 121.971 119.800 -0.173 0.000 2.309 68 Q HA 0.404 4.744 4.340 0.000 0.000 0.264 68 Q C -0.800 175.118 176.000 -0.136 0.000 1.008 68 Q CA -1.104 54.631 55.803 -0.113 0.000 0.853 68 Q CB 2.307 31.012 28.738 -0.054 0.000 1.314 68 Q HN 0.473 nan 8.270 nan 0.000 0.448 69 E N 1.687 121.806 120.200 -0.135 0.000 2.183 69 E HA 0.408 4.758 4.350 0.000 0.000 0.271 69 E C -0.699 175.824 176.600 -0.128 0.000 0.919 69 E CA -0.543 55.769 56.400 -0.146 0.000 0.781 69 E CB 2.060 31.628 29.700 -0.221 0.000 1.140 69 E HN 0.440 nan 8.360 nan 0.000 0.402 70 V N -0.081 119.771 119.914 -0.103 0.000 2.919 70 V HA 0.573 4.693 4.120 0.000 0.000 0.316 70 V C 0.050 176.097 176.094 -0.077 0.000 1.077 70 V CA -1.081 61.172 62.300 -0.079 0.000 0.977 70 V CB 1.708 33.501 31.823 -0.050 0.000 1.039 70 V HN 0.684 nan 8.190 nan 0.000 0.441 71 N N 1.041 119.705 118.700 -0.061 0.000 2.431 71 N HA 0.218 4.958 4.740 0.000 0.000 0.289 71 N C 0.490 175.986 175.510 -0.022 0.000 1.277 71 N CA 0.109 53.132 53.050 -0.045 0.000 0.972 71 N CB -0.150 38.313 38.487 -0.041 0.000 1.143 71 N HN 0.798 nan 8.380 nan 0.000 0.578 72 D N -1.964 118.430 120.400 -0.010 0.000 2.310 72 D HA -0.140 4.500 4.640 0.000 0.000 0.212 72 D C 0.781 177.079 176.300 -0.003 0.000 0.965 72 D CA 1.084 55.083 54.000 -0.001 0.000 0.879 72 D CB -0.280 40.523 40.800 0.005 0.000 0.921 72 D HN 0.415 nan 8.370 nan 0.000 0.510 73 Q N -0.135 119.661 119.800 -0.007 0.000 2.365 73 Q HA 0.085 4.425 4.340 0.000 0.000 0.203 73 Q C 0.075 176.070 176.000 -0.008 0.000 0.929 73 Q CA 0.006 55.806 55.803 -0.005 0.000 0.948 73 Q CB -0.318 28.417 28.738 -0.004 0.000 1.043 73 Q HN 0.343 nan 8.270 nan 0.000 0.505 74 N N 1.148 119.840 118.700 -0.012 0.000 2.741 74 N HA -0.199 4.541 4.740 0.000 0.000 0.250 74 N C -0.768 174.730 175.510 -0.019 0.000 1.115 74 N CA 0.802 53.843 53.050 -0.015 0.000 0.724 74 N CB -0.483 37.998 38.487 -0.010 0.000 1.090 74 N HN 0.445 nan 8.380 nan 0.000 0.558 75 R N -1.656 118.831 120.500 -0.023 0.000 2.540 75 R HA 0.655 4.995 4.340 0.000 0.000 0.287 75 R C -0.457 175.818 176.300 -0.042 0.000 0.980 75 R CA -0.900 55.184 56.100 -0.025 0.000 0.966 75 R CB 1.157 31.447 30.300 -0.016 0.000 1.106 75 R HN -0.078 nan 8.270 nan 0.000 0.480 76 V N 3.923 123.809 119.914 -0.046 0.000 2.479 76 V HA -0.015 4.105 4.120 0.000 0.000 0.281 76 V C 0.911 176.955 176.094 -0.082 0.000 1.031 76 V CA -0.071 62.189 62.300 -0.065 0.000 1.038 76 V CB 1.105 32.892 31.823 -0.060 0.000 0.981 76 V HN 0.793 nan 8.190 nan 0.000 0.478 77 V N 5.046 124.899 119.914 -0.102 0.000 3.048 77 V HA 0.201 4.321 4.120 0.000 0.000 0.241 77 V C 0.399 176.416 176.094 -0.129 0.000 1.129 77 V CA 0.571 62.802 62.300 -0.115 0.000 1.128 77 V CB 0.995 32.742 31.823 -0.126 0.000 0.849 77 V HN 0.562 nan 8.190 nan 0.000 0.475 78 V N 0.007 119.840 119.914 -0.134 0.000 2.760 78 V HA 0.873 4.993 4.120 0.000 0.000 0.309 78 V C -0.785 175.251 176.094 -0.098 0.000 1.077 78 V CA -0.148 62.081 62.300 -0.119 0.000 0.910 78 V CB 1.777 33.519 31.823 -0.135 0.000 1.008 78 V HN 0.342 nan 8.190 nan 0.000 0.424 79 A N 5.371 128.151 122.820 -0.067 0.000 2.454 79 A HA 1.008 5.328 4.320 0.000 0.000 0.302 79 A C -1.002 176.589 177.584 0.012 0.000 1.079 79 A CA -0.658 51.355 52.037 -0.041 0.000 0.731 79 A CB 2.073 21.051 19.000 -0.037 0.000 1.299 79 A HN 0.973 nan 8.150 nan 0.000 0.413 80 M N 1.618 121.247 119.600 0.048 0.000 2.326 80 M HA 0.618 5.098 4.480 0.000 0.000 0.292 80 M C -1.210 175.241 176.300 0.252 0.000 1.081 80 M CA -0.095 55.306 55.300 0.170 0.000 0.919 80 M CB 1.985 34.755 32.600 0.283 0.000 1.634 80 M HN 0.702 nan 8.290 nan 0.000 0.451 81 S N 3.285 119.142 115.700 0.262 0.000 2.538 81 S HA 0.883 5.353 4.470 0.000 0.000 0.288 81 S C -1.848 172.932 174.600 0.300 0.000 1.108 81 S CA -0.537 57.852 58.200 0.314 0.000 0.971 81 S CB 1.871 65.156 63.200 0.142 0.000 1.041 81 S HN 0.629 nan 8.310 nan 0.000 0.483 82 V N 4.705 124.839 119.914 0.368 0.000 2.808 82 V HA 0.672 4.792 4.120 0.000 0.000 0.308 82 V C -0.627 175.610 176.094 0.239 0.000 1.099 82 V CA -0.554 61.921 62.300 0.291 0.000 0.920 82 V CB 2.175 34.210 31.823 0.353 0.000 1.014 82 V HN 0.855 nan 8.190 nan 0.000 0.425 83 V N 3.408 123.422 119.914 0.166 0.000 2.815 83 V HA 0.675 4.795 4.120 0.000 0.000 0.314 83 V C -0.608 175.540 176.094 0.089 0.000 1.064 83 V CA -0.932 61.447 62.300 0.132 0.000 0.952 83 V CB 2.082 33.974 31.823 0.113 0.000 1.020 83 V HN 0.724 nan 8.190 nan 0.000 0.439 84 L N 3.685 124.944 121.223 0.061 0.000 2.257 84 L HA 0.491 4.831 4.340 0.000 0.000 0.290 84 L C -0.000 176.893 176.870 0.038 0.000 1.044 84 L CA -0.200 54.664 54.840 0.041 0.000 0.810 84 L CB 0.954 43.019 42.059 0.010 0.000 1.193 84 L HN 0.865 nan 8.230 nan 0.000 0.425 85 N N 2.845 121.568 118.700 0.039 0.000 2.379 85 N HA 0.157 4.897 4.740 0.000 0.000 0.260 85 N C 0.831 176.355 175.510 0.023 0.000 1.254 85 N CA 0.250 53.318 53.050 0.029 0.000 0.958 85 N CB 1.081 39.583 38.487 0.025 0.000 1.208 85 N HN 0.710 nan 8.380 nan 0.000 0.532 86 A N 0.478 123.309 122.820 0.018 0.000 1.902 86 A HA -0.172 4.148 4.320 0.000 0.000 0.217 86 A C 1.140 178.732 177.584 0.015 0.000 1.181 86 A CA 1.714 53.760 52.037 0.014 0.000 0.623 86 A CB -0.476 18.531 19.000 0.011 0.000 0.818 86 A HN 0.796 nan 8.150 nan 0.000 0.443 87 D N -1.503 118.907 120.400 0.017 0.000 2.323 87 D HA 0.222 4.862 4.640 0.000 0.000 0.239 87 D C 1.117 177.432 176.300 0.024 0.000 1.129 87 D CA 0.828 54.839 54.000 0.018 0.000 0.865 87 D CB -0.651 40.159 40.800 0.017 0.000 0.913 87 D HN 0.744 nan 8.370 nan 0.000 0.517 88 G N -0.025 108.790 108.800 0.026 0.000 2.168 88 G HA2 -0.288 3.672 3.960 0.000 0.000 0.263 88 G HA3 -0.288 3.672 3.960 0.000 0.000 0.263 88 G C 0.217 175.149 174.900 0.053 0.000 0.977 88 G CA 0.281 45.400 45.100 0.033 0.000 0.659 88 G HN 0.400 nan 8.290 nan 0.000 0.533 89 V N 0.703 120.651 119.914 0.056 0.000 2.546 89 V HA 0.498 4.618 4.120 0.000 0.000 0.284 89 V C 0.769 176.922 176.094 0.099 0.000 1.050 89 V CA -0.538 61.810 62.300 0.080 0.000 0.981 89 V CB 1.821 33.677 31.823 0.055 0.000 0.990 89 V HN 0.184 nan 8.190 nan 0.000 0.474 90 V N 5.936 125.954 119.914 0.173 0.000 2.383 90 V HA 0.551 4.671 4.120 0.000 0.000 0.275 90 V C 0.271 176.474 176.094 0.181 0.000 1.036 90 V CA 0.093 62.529 62.300 0.228 0.000 0.889 90 V CB 1.494 33.532 31.823 0.357 0.000 0.985 90 V HN 1.049 nan 8.190 nan 0.000 0.459 91 S N 3.723 119.474 115.700 0.086 0.000 2.627 91 S HA 1.030 5.500 4.470 0.000 0.000 0.283 91 S C -0.226 174.383 174.600 0.016 0.000 1.127 91 S CA 0.058 58.236 58.200 -0.037 0.000 0.863 91 S CB 2.559 65.725 63.200 -0.057 0.000 1.121 91 S HN 1.354 nan 8.310 nan 0.000 0.479 92 G N 1.053 109.830 108.800 -0.040 0.000 2.512 92 G HA2 0.303 4.263 3.960 0.000 0.000 0.181 92 G HA3 0.303 4.263 3.960 0.000 0.000 0.181 92 G C -2.207 172.681 174.900 -0.019 0.000 1.173 92 G CA -0.714 44.392 45.100 0.011 0.000 0.988 92 G HN 0.779 nan 8.290 nan 0.000 0.485 93 N N -0.175 118.538 118.700 0.023 0.000 2.249 93 N HA 0.588 5.328 4.740 0.000 0.000 0.296 93 N C -1.622 173.917 175.510 0.047 0.000 1.051 93 N CA -0.404 52.649 53.050 0.005 0.000 0.815 93 N CB 2.623 41.096 38.487 -0.024 0.000 1.487 93 N HN 0.579 nan 8.380 nan 0.000 0.475 94 L N 1.325 122.566 121.223 0.030 0.000 2.307 94 L HA 0.530 4.870 4.340 0.000 0.000 0.284 94 L C -0.363 176.503 176.870 -0.006 0.000 1.023 94 L CA 0.024 54.890 54.840 0.043 0.000 0.810 94 L CB 1.301 43.397 42.059 0.062 0.000 1.231 94 L HN 0.441 nan 8.230 nan 0.000 0.423 95 T N 5.369 119.909 114.554 -0.023 0.000 2.743 95 T HA 0.579 4.929 4.350 0.000 0.000 0.292 95 T C -0.192 174.454 174.700 -0.090 0.000 0.972 95 T CA -0.379 61.679 62.100 -0.070 0.000 0.967 95 T CB 0.943 69.759 68.868 -0.087 0.000 0.926 95 T HN 0.572 nan 8.240 nan 0.000 0.459 96 V N 2.059 121.908 119.914 -0.108 0.000 3.096 96 V HA 0.800 4.920 4.120 0.000 0.000 0.319 96 V C -2.815 173.170 176.094 -0.182 0.000 1.103 96 V CA -3.189 59.045 62.300 -0.110 0.000 1.016 96 V CB 1.123 32.909 31.823 -0.062 0.000 1.090 96 V HN 0.457 nan 8.190 nan 0.000 0.449 97 P HA 0.274 nan 4.420 nan 0.000 0.271 97 P C -0.678 176.523 177.300 -0.165 0.000 1.244 97 P CA -0.142 62.844 63.100 -0.189 0.000 0.793 97 P CB 0.127 31.781 31.700 -0.077 0.000 0.984 98 F N -0.220 119.721 119.950 -0.015 0.000 2.485 98 F HA 0.372 4.899 4.527 0.000 0.000 0.327 98 F C 1.996 177.790 175.800 -0.010 0.000 1.203 98 F CA 1.240 59.233 58.000 -0.012 0.000 1.295 98 F CB -0.847 38.146 39.000 -0.012 0.000 1.191 98 F HN 0.637 nan 8.300 nan 0.000 0.588 99 G N 1.193 110.125 108.800 0.221 0.000 2.143 99 G HA2 -0.220 3.740 3.960 0.000 0.000 0.249 99 G HA3 -0.220 3.740 3.960 0.000 0.000 0.249 99 G C -0.229 174.714 174.900 0.072 0.000 0.981 99 G CA -0.416 44.750 45.100 0.109 0.000 0.665 99 G HN 0.348 nan 8.290 nan 0.000 0.528 100 I N 0.795 121.408 120.570 0.071 0.000 2.365 100 I HA 0.362 4.532 4.170 0.000 0.000 0.291 100 I C 0.789 176.929 176.117 0.038 0.000 1.004 100 I CA -1.631 59.694 61.300 0.042 0.000 1.311 100 I CB 1.203 39.219 38.000 0.027 0.000 1.401 100 I HN 0.087 nan 8.210 nan 0.000 0.491 101 L N 7.684 128.923 121.223 0.028 0.000 2.565 101 L HA 0.044 4.384 4.340 0.000 0.000 0.275 101 L C 0.976 177.859 176.870 0.020 0.000 1.137 101 L CA 0.771 55.625 54.840 0.023 0.000 0.915 101 L CB 0.662 42.732 42.059 0.019 0.000 1.232 101 L HN 0.482 nan 8.230 nan 0.000 0.473 102 V N 3.400 123.327 119.914 0.021 0.000 2.667 102 V HA -0.172 3.948 4.120 0.000 0.000 0.252 102 V C 2.075 178.176 176.094 0.012 0.000 1.065 102 V CA 1.823 64.133 62.300 0.018 0.000 1.083 102 V CB -0.077 31.759 31.823 0.021 0.000 0.692 102 V HN 1.068 nan 8.190 nan 0.000 0.468 103 S N -1.338 114.369 115.700 0.011 0.000 2.461 103 S HA 0.027 4.497 4.470 0.000 0.000 0.228 103 S C 0.899 175.504 174.600 0.008 0.000 1.005 103 S CA 0.369 58.574 58.200 0.008 0.000 0.942 103 S CB -0.082 63.123 63.200 0.008 0.000 0.776 103 S HN 0.542 nan 8.310 nan 0.000 0.514 104 K N 2.272 122.678 120.400 0.010 0.000 2.110 104 K HA 0.490 4.810 4.320 0.000 0.000 0.263 104 K C -2.881 173.726 176.600 0.011 0.000 0.975 104 K CA -2.330 53.964 56.287 0.011 0.000 0.895 104 K CB 0.891 33.399 32.500 0.013 0.000 1.060 104 K HN 0.100 nan 8.250 nan 0.000 0.448 105 P HA 0.105 nan 4.420 nan 0.000 0.274 105 P C -0.863 176.447 177.300 0.015 0.000 1.246 105 P CA -0.577 62.529 63.100 0.011 0.000 0.795 105 P CB 0.571 32.278 31.700 0.011 0.000 1.006 106 V N 1.980 121.902 119.914 0.014 0.000 2.347 106 V HA 0.341 4.461 4.120 0.000 0.000 0.280 106 V C 0.611 176.725 176.094 0.032 0.000 1.021 106 V CA -0.505 61.809 62.300 0.022 0.000 0.847 106 V CB 0.642 32.475 31.823 0.016 0.000 0.990 106 V HN 0.437 nan 8.190 nan 0.000 0.444 107 R N 4.279 124.807 120.500 0.047 0.000 2.265 107 R HA 0.630 4.970 4.340 0.000 0.000 0.319 107 R C -1.463 174.893 176.300 0.093 0.000 1.006 107 R CA -0.618 55.520 56.100 0.064 0.000 0.880 107 R CB 0.881 31.218 30.300 0.061 0.000 1.077 107 R HN 0.574 nan 8.270 nan 0.000 0.454 108 L N 3.653 124.948 121.223 0.121 0.000 2.313 108 L HA 0.413 4.753 4.340 0.000 0.000 0.283 108 L C -0.503 176.519 176.870 0.254 0.000 1.013 108 L CA 0.011 54.964 54.840 0.188 0.000 0.816 108 L CB 1.776 43.962 42.059 0.211 0.000 1.236 108 L HN 0.609 nan 8.230 nan 0.000 0.419 109 Q N 2.447 122.377 119.800 0.217 0.000 2.271 109 Q HA 0.500 4.840 4.340 0.000 0.000 0.268 109 Q C -1.614 174.438 176.000 0.086 0.000 1.021 109 Q CA -0.716 55.183 55.803 0.160 0.000 0.802 109 Q CB 2.439 31.237 28.738 0.100 0.000 1.282 109 Q HN 0.406 nan 8.270 nan 0.000 0.431 110 V N 5.442 125.333 119.914 -0.038 0.000 2.415 110 V HA 0.080 4.200 4.120 0.000 0.000 0.267 110 V C 0.459 176.505 176.094 -0.080 0.000 1.042 110 V CA 0.214 62.444 62.300 -0.116 0.000 1.000 110 V CB 0.234 31.872 31.823 -0.309 0.000 1.015 110 V HN 0.978 nan 8.190 nan 0.000 0.478 111 D N 4.361 124.739 120.400 -0.035 0.000 3.608 111 D HA -0.266 4.374 4.640 0.000 0.000 0.152 111 D C 0.827 177.106 176.300 -0.035 0.000 0.971 111 D CA 1.799 55.770 54.000 -0.049 0.000 1.072 111 D CB -0.142 40.604 40.800 -0.090 0.000 0.507 111 D HN 0.783 nan 8.370 nan 0.000 0.520 112 E N 0.949 121.119 120.200 -0.050 0.000 2.499 112 E HA 0.408 4.758 4.350 0.000 0.000 0.199 112 E C 0.705 177.281 176.600 -0.039 0.000 1.016 112 E CA 0.342 56.722 56.400 -0.034 0.000 0.933 112 E CB 0.674 30.352 29.700 -0.036 0.000 1.050 112 E HN 0.394 nan 8.360 nan 0.000 0.462 113 G N 0.515 109.281 108.800 -0.057 0.000 2.588 113 G HA2 0.016 3.976 3.960 0.000 0.000 0.278 113 G HA3 0.016 3.976 3.960 0.000 0.000 0.278 113 G C 0.424 175.292 174.900 -0.052 0.000 1.307 113 G CA -0.477 44.582 45.100 -0.068 0.000 1.016 113 G HN 0.079 nan 8.290 nan 0.000 0.503 114 K N -0.154 120.212 120.400 -0.056 0.000 2.374 114 K HA 0.262 4.582 4.320 0.000 0.000 0.196 114 K C 0.910 177.497 176.600 -0.022 0.000 1.023 114 K CA 0.048 56.319 56.287 -0.027 0.000 1.103 114 K CB 0.780 33.268 32.500 -0.020 0.000 0.848 114 K HN 0.362 nan 8.250 nan 0.000 0.528 115 A N 1.987 124.754 122.820 -0.088 0.000 2.539 115 A HA 0.274 4.594 4.320 0.000 0.000 0.306 115 A C -0.236 177.406 177.584 0.097 0.000 1.392 115 A CA -0.163 51.799 52.037 -0.124 0.000 1.060 115 A CB -0.090 18.573 19.000 -0.562 0.000 1.134 115 A HN -0.016 nan 8.150 nan 0.000 0.542 116 V N 4.871 124.933 119.914 0.247 0.000 2.444 116 V HA 0.392 4.513 4.120 0.000 0.000 0.294 116 V C -0.103 176.151 176.094 0.265 0.000 1.022 116 V CA -0.283 62.173 62.300 0.260 0.000 0.850 116 V CB 1.480 33.381 31.823 0.129 0.000 0.992 116 V HN 0.757 nan 8.190 nan 0.000 0.426 117 I N 3.731 124.434 120.570 0.222 0.000 2.441 117 I HA 0.489 4.659 4.170 0.000 0.000 0.295 117 I C -0.096 176.045 176.117 0.041 0.000 0.994 117 I CA -0.404 60.923 61.300 0.044 0.000 1.144 117 I CB 2.094 39.996 38.000 -0.163 0.000 1.314 117 I HN 0.622 nan 8.210 nan 0.000 0.445 118 E N 3.925 124.134 120.200 0.015 0.000 2.191 118 E HA 0.466 4.816 4.350 0.000 0.000 0.263 118 E C -1.005 175.588 176.600 -0.013 0.000 0.881 118 E CA -0.243 56.164 56.400 0.012 0.000 0.757 118 E CB 2.034 31.746 29.700 0.020 0.000 1.147 118 E HN 0.594 nan 8.360 nan 0.000 0.414 119 T N 1.373 115.918 114.554 -0.016 0.000 2.654 119 T HA 0.852 5.202 4.350 0.000 0.000 0.289 119 T C -0.725 173.965 174.700 -0.017 0.000 1.062 119 T CA -0.239 61.843 62.100 -0.031 0.000 1.041 119 T CB 1.624 70.455 68.868 -0.062 0.000 1.417 119 T HN 0.499 nan 8.240 nan 0.000 0.510 120 G N 0.198 108.985 108.800 -0.022 0.000 2.708 120 G HA2 0.642 4.602 3.960 0.000 0.000 0.289 120 G HA3 0.642 4.602 3.960 0.000 0.000 0.289 120 G C -1.172 173.719 174.900 -0.016 0.000 1.416 120 G CA -0.906 44.187 45.100 -0.013 0.000 0.829 120 G HN 0.868 nan 8.290 nan 0.000 0.480 121 I N 0.659 121.224 120.570 -0.009 0.000 2.556 121 I HA 0.150 4.320 4.170 0.000 0.000 0.284 121 I C 1.729 177.840 176.117 -0.009 0.000 1.114 121 I CA -0.058 61.237 61.300 -0.008 0.000 1.418 121 I CB 1.501 39.502 38.000 0.001 0.000 1.394 121 I HN 0.708 nan 8.210 nan 0.000 0.552 122 R N 3.411 123.903 120.500 -0.013 0.000 2.105 122 R HA 0.119 4.459 4.340 0.000 0.000 0.214 122 R C 0.517 176.814 176.300 -0.005 0.000 1.091 122 R CA 0.796 56.888 56.100 -0.014 0.000 1.007 122 R CB 0.536 30.823 30.300 -0.022 0.000 0.912 122 R HN 0.755 nan 8.270 nan 0.000 0.450 123 T N -1.604 112.949 114.554 -0.002 0.000 2.700 123 T HA 0.439 4.789 4.350 0.000 0.000 0.307 123 T C -1.861 172.852 174.700 0.022 0.000 1.580 123 T CA -0.786 61.320 62.100 0.011 0.000 0.992 123 T CB 1.187 70.058 68.868 0.006 0.000 1.577 123 T HN 0.213 nan 8.240 nan 0.000 0.496 124 c N 2.302 120.934 118.600 0.052 0.000 2.634 124 c HA 0.948 5.518 4.570 0.000 0.000 0.313 124 c C 0.119 174.276 174.090 0.112 0.000 1.198 124 c CA -0.713 55.672 56.329 0.093 0.000 1.605 124 c CB 0.629 43.259 42.510 0.201 0.000 2.196 124 c HN 0.854 nan 8.230 nan 0.000 0.486 125 V N -0.245 119.736 119.914 0.111 0.000 3.155 125 V HA 0.643 4.763 4.120 0.000 0.000 0.313 125 V C -2.438 173.777 176.094 0.202 0.000 1.162 125 V CA -1.928 60.434 62.300 0.104 0.000 1.048 125 V CB 0.856 32.698 31.823 0.031 0.000 1.092 125 V HN 0.535 nan 8.190 nan 0.000 0.447 126 P HA -0.092 nan 4.420 nan 0.000 0.218 126 P C 1.355 178.773 177.300 0.196 0.000 1.146 126 P CA 2.240 65.484 63.100 0.239 0.000 0.813 126 P CB 0.029 31.796 31.700 0.112 0.000 0.778 127 A N -1.534 121.308 122.820 0.037 0.000 2.119 127 A HA 0.419 4.739 4.320 0.000 0.000 0.216 127 A C 1.242 178.672 177.584 -0.256 0.000 1.152 127 A CA 1.384 53.380 52.037 -0.069 0.000 0.708 127 A CB -0.705 18.256 19.000 -0.064 0.000 0.805 127 A HN 0.360 nan 8.150 nan 0.000 0.460 128 G N -2.680 105.879 108.800 -0.402 0.000 2.340 128 G HA2 0.201 4.161 3.960 0.000 0.000 0.282 128 G HA3 0.201 4.161 3.960 0.000 0.000 0.282 128 G C -0.954 173.719 174.900 -0.380 0.000 1.312 128 G CA -0.321 44.320 45.100 -0.766 0.000 0.942 128 G HN 0.490 nan 8.290 nan 0.000 0.495 129 c N 1.060 119.479 118.600 -0.301 0.000 2.330 129 c HA 0.665 5.235 4.570 0.000 0.000 0.344 129 c C 0.470 174.511 174.090 -0.082 0.000 1.273 129 c CA -0.685 55.579 56.329 -0.109 0.000 1.879 129 c CB -0.277 42.202 42.510 -0.052 0.000 2.376 129 c HN 0.492 nan 8.230 nan 0.000 0.534 130 I N 4.390 124.931 120.570 -0.048 0.000 2.315 130 I HA 0.303 4.473 4.170 0.000 0.000 0.291 130 I C -0.021 176.076 176.117 -0.033 0.000 1.006 130 I CA -0.123 61.151 61.300 -0.043 0.000 1.265 130 I CB 0.897 38.874 38.000 -0.039 0.000 1.387 130 I HN 0.307 nan 8.210 nan 0.000 0.475 131 V N 8.949 128.844 119.914 -0.032 0.000 2.350 131 V HA 0.311 4.431 4.120 0.000 0.000 0.285 131 V C -2.265 173.803 176.094 -0.044 0.000 1.014 131 V CA -1.766 60.516 62.300 -0.031 0.000 0.831 131 V CB 1.592 33.403 31.823 -0.020 0.000 1.000 131 V HN 0.567 nan 8.190 nan 0.000 0.433 132 P HA 0.398 nan 4.420 nan 0.000 0.271 132 P C -0.682 176.536 177.300 -0.136 0.000 1.216 132 P CA 0.029 63.079 63.100 -0.084 0.000 0.771 132 P CB 0.543 32.198 31.700 -0.076 0.000 0.864 133 I N -0.237 120.209 120.570 -0.207 0.000 2.582 133 I HA 0.688 4.858 4.170 0.000 0.000 0.292 133 I C -1.061 174.730 176.117 -0.544 0.000 1.066 133 I CA -1.238 59.815 61.300 -0.411 0.000 1.053 133 I CB 2.520 40.224 38.000 -0.494 0.000 1.241 133 I HN -0.075 nan 8.210 nan 0.000 0.421 134 V N 5.532 125.075 119.914 -0.619 0.000 2.577 134 V HA 0.491 4.611 4.120 0.000 0.000 0.303 134 V C -0.857 174.921 176.094 -0.528 0.000 1.042 134 V CA -0.337 61.682 62.300 -0.469 0.000 0.872 134 V CB 1.767 33.461 31.823 -0.216 0.000 0.998 134 V HN 0.547 nan 8.190 nan 0.000 0.423 135 F N 3.088 123.009 119.950 -0.049 0.000 2.444 135 F HA 0.510 5.037 4.527 0.000 0.000 0.342 135 F C 0.571 176.388 175.800 0.029 0.000 1.121 135 F CA -0.947 57.026 58.000 -0.045 0.000 0.997 135 F CB 1.445 40.475 39.000 0.050 0.000 1.130 135 F HN 0.668 nan 8.300 nan 0.000 0.454 136 D N 1.952 122.488 120.400 0.227 0.000 2.411 136 D HA 0.142 4.782 4.640 0.000 0.000 0.251 136 D C 0.873 177.280 176.300 0.179 0.000 1.201 136 D CA -0.634 53.464 54.000 0.163 0.000 0.996 136 D CB 0.791 41.662 40.800 0.119 0.000 1.101 136 D HN 0.223 nan 8.370 nan 0.000 0.504 137 K N 0.254 120.724 120.400 0.116 0.000 2.113 137 K HA -0.217 4.103 4.320 0.000 0.000 0.208 137 K C 1.538 178.185 176.600 0.079 0.000 1.047 137 K CA 1.325 57.666 56.287 0.088 0.000 0.928 137 K CB -0.598 31.936 32.500 0.057 0.000 0.716 137 K HN 0.480 nan 8.250 nan 0.000 0.446 138 N N -0.013 118.740 118.700 0.088 0.000 2.216 138 N HA -0.134 4.606 4.740 0.000 0.000 0.183 138 N C 1.697 177.236 175.510 0.049 0.000 1.017 138 N CA 0.711 53.795 53.050 0.057 0.000 0.861 138 N CB -0.112 38.412 38.487 0.061 0.000 0.986 138 N HN 0.174 nan 8.380 nan 0.000 0.428 139 Y N 0.005 120.311 120.300 0.010 0.000 2.263 139 Y HA -0.024 4.526 4.550 0.000 0.000 0.292 139 Y C 2.053 177.868 175.900 -0.141 0.000 1.130 139 Y CA 0.837 58.919 58.100 -0.030 0.000 1.179 139 Y CB -0.194 38.317 38.460 0.084 0.000 0.998 139 Y HN -0.119 nan 8.280 nan 0.000 0.532 140 V N -0.087 119.896 119.914 0.115 0.000 2.332 140 V HA -0.371 3.749 4.120 0.000 0.000 0.248 140 V C 2.539 178.596 176.094 -0.062 0.000 1.055 140 V CA 1.868 64.183 62.300 0.025 0.000 1.038 140 V CB -1.397 30.501 31.823 0.124 0.000 0.651 140 V HN 0.523 nan 8.190 nan 0.000 0.450 141 A N -0.316 122.475 122.820 -0.049 0.000 1.972 141 A HA -0.066 4.254 4.320 0.000 0.000 0.219 141 A C 2.376 179.872 177.584 -0.146 0.000 1.169 141 A CA 1.941 53.934 52.037 -0.073 0.000 0.635 141 A CB -0.603 18.369 19.000 -0.046 0.000 0.810 141 A HN 0.574 nan 8.150 nan 0.000 0.446 142 A N -0.801 121.884 122.820 -0.227 0.000 1.929 142 A HA 0.094 4.414 4.320 0.000 0.000 0.216 142 A C 1.937 179.300 177.584 -0.369 0.000 1.176 142 A CA 1.391 53.242 52.037 -0.311 0.000 0.628 142 A CB -0.427 18.302 19.000 -0.452 0.000 0.816 142 A HN 0.367 nan 8.150 nan 0.000 0.444 143 L N -0.003 120.932 121.223 -0.480 0.000 2.083 143 L HA -0.090 4.250 4.340 0.000 0.000 0.209 143 L C 2.523 179.060 176.870 -0.554 0.000 1.083 143 L CA 1.613 56.032 54.840 -0.702 0.000 0.752 143 L CB -0.986 40.366 42.059 -1.179 0.000 0.899 143 L HN 0.369 nan 8.230 nan 0.000 0.433 144 R N -1.190 119.138 120.500 -0.287 0.000 2.092 144 R HA -0.051 4.289 4.340 0.000 0.000 0.231 144 R C 1.900 178.147 176.300 -0.089 0.000 1.119 144 R CA 1.233 57.282 56.100 -0.086 0.000 0.970 144 R CB -0.260 30.026 30.300 -0.024 0.000 0.864 144 R HN 0.348 nan 8.270 nan 0.000 0.440 145 A N 0.439 123.184 122.820 -0.124 0.000 2.267 145 A HA 0.226 4.546 4.320 0.000 0.000 0.213 145 A C 0.996 178.519 177.584 -0.103 0.000 1.192 145 A CA 0.286 52.265 52.037 -0.096 0.000 0.851 145 A CB 0.240 19.183 19.000 -0.094 0.000 0.881 145 A HN 0.311 nan 8.150 nan 0.000 0.494 146 G N -1.046 107.670 108.800 -0.140 0.000 2.528 146 G HA2 0.438 4.398 3.960 0.000 0.000 0.289 146 G HA3 0.438 4.398 3.960 0.000 0.000 0.289 146 G C 0.423 175.288 174.900 -0.057 0.000 1.192 146 G CA -0.306 44.721 45.100 -0.122 0.000 0.921 146 G HN 0.235 nan 8.290 nan 0.000 0.512 147 K N -1.493 118.886 120.400 -0.036 0.000 2.286 147 K HA 0.165 4.485 4.320 0.000 0.000 0.203 147 K C 0.304 177.055 176.600 0.252 0.000 1.078 147 K CA 0.358 56.664 56.287 0.032 0.000 0.957 147 K CB 0.395 32.827 32.500 -0.114 0.000 1.018 147 K HN 0.612 nan 8.250 nan 0.000 0.484 148 H N -0.347 118.688 119.070 -0.058 0.000 2.637 148 H HA 0.269 4.825 4.556 0.000 0.000 0.363 148 H C -1.586 173.748 175.328 0.010 0.000 1.131 148 H CA -1.159 54.873 56.048 -0.026 0.000 1.183 148 H CB 2.321 31.997 29.762 -0.143 0.000 1.637 148 H HN -0.124 nan 8.280 nan 0.000 0.531 149 L N 3.891 125.231 121.223 0.194 0.000 2.272 149 L HA 0.251 4.591 4.340 0.000 0.000 0.284 149 L C -0.413 176.586 176.870 0.215 0.000 1.045 149 L CA -0.326 54.612 54.840 0.163 0.000 0.842 149 L CB 0.040 42.196 42.059 0.161 0.000 1.224 149 L HN 0.426 nan 8.230 nan 0.000 0.430 150 K N 4.857 125.373 120.400 0.192 0.000 2.298 150 K HA 0.436 4.756 4.320 0.000 0.000 0.280 150 K C -1.029 175.673 176.600 0.171 0.000 1.032 150 K CA -0.658 55.752 56.287 0.205 0.000 0.958 150 K CB 0.969 33.564 32.500 0.158 0.000 0.978 150 K HN 0.351 nan 8.250 nan 0.000 0.472 151 L N 1.845 123.161 121.223 0.156 0.000 2.334 151 L HA 0.577 4.917 4.340 0.000 0.000 0.276 151 L C -0.208 176.715 176.870 0.089 0.000 1.014 151 L CA -0.693 54.213 54.840 0.111 0.000 0.815 151 L CB 1.290 43.397 42.059 0.080 0.000 1.268 151 L HN 0.754 nan 8.230 nan 0.000 0.428 152 A N 5.317 128.181 122.820 0.073 0.000 2.359 152 A HA 0.939 5.259 4.320 0.000 0.000 0.303 152 A C -0.520 177.090 177.584 0.043 0.000 1.066 152 A CA -0.470 51.601 52.037 0.058 0.000 0.730 152 A CB 1.679 20.714 19.000 0.059 0.000 1.211 152 A HN 0.774 nan 8.150 nan 0.000 0.439 153 M N 0.030 119.651 119.600 0.034 0.000 2.843 153 M HA 0.706 5.186 4.480 0.000 0.000 0.273 153 M C -1.261 175.053 176.300 0.024 0.000 1.286 153 M CA -0.534 54.781 55.300 0.026 0.000 0.807 153 M CB 1.757 34.368 32.600 0.020 0.000 1.684 153 M HN 0.330 nan 8.290 nan 0.000 0.458 154 T N 1.856 116.423 114.554 0.021 0.000 2.797 154 T HA 0.638 4.988 4.350 0.000 0.000 0.279 154 T C -0.136 174.577 174.700 0.021 0.000 0.991 154 T CA -0.516 61.596 62.100 0.020 0.000 0.979 154 T CB 1.087 69.967 68.868 0.019 0.000 0.943 154 T HN 0.493 nan 8.240 nan 0.000 0.444 155 I N 2.364 122.947 120.570 0.021 0.000 2.496 155 I HA 0.331 4.501 4.170 0.000 0.000 0.285 155 I C 0.937 177.067 176.117 0.021 0.000 1.080 155 I CA -0.628 60.685 61.300 0.023 0.000 1.404 155 I CB 0.775 38.788 38.000 0.021 0.000 1.403 155 I HN 0.682 nan 8.210 nan 0.000 0.539 156 A N 6.363 129.198 122.820 0.025 0.000 2.906 156 A HA 0.640 4.960 4.320 0.000 0.000 0.289 156 A C 0.232 177.827 177.584 0.018 0.000 1.675 156 A CA -0.002 52.048 52.037 0.021 0.000 1.372 156 A CB -0.640 18.374 19.000 0.023 0.000 1.091 156 A HN 0.832 nan 8.150 nan 0.000 0.579 157 A N 3.031 125.860 122.820 0.015 0.000 2.609 157 A HA 0.816 5.136 4.320 0.000 0.000 0.291 157 A C -3.164 174.426 177.584 0.010 0.000 1.096 157 A CA -1.605 50.440 52.037 0.012 0.000 0.684 157 A CB 0.720 19.728 19.000 0.014 0.000 1.282 157 A HN 0.369 nan 8.150 nan 0.000 0.412 158 P HA 0.335 nan 4.420 nan 0.000 0.260 158 P C 1.004 178.309 177.300 0.008 0.000 1.185 158 P CA 2.132 65.236 63.100 0.007 0.000 0.763 158 P CB 0.512 32.215 31.700 0.006 0.000 0.776 159 G N 2.683 111.488 108.800 0.008 0.000 2.232 159 G HA2 -0.267 3.693 3.960 0.000 0.000 0.226 159 G HA3 -0.267 3.693 3.960 0.000 0.000 0.226 159 G C 0.067 174.974 174.900 0.011 0.000 0.996 159 G CA 0.020 45.126 45.100 0.009 0.000 0.626 159 G HN 0.557 nan 8.290 nan 0.000 0.509 160 E N 0.113 120.320 120.200 0.011 0.000 2.291 160 E HA -0.147 4.203 4.350 0.000 0.000 0.181 160 E C -2.274 174.335 176.600 0.015 0.000 1.480 160 E CA 0.572 56.980 56.400 0.013 0.000 0.674 160 E CB -0.998 28.709 29.700 0.013 0.000 1.108 160 E HN 0.572 nan 8.360 nan 0.000 0.357 161 P HA 0.179 nan 4.420 nan 0.000 0.274 161 P C -2.380 174.931 177.300 0.019 0.000 1.231 161 P CA -1.225 61.885 63.100 0.017 0.000 0.790 161 P CB 0.328 32.038 31.700 0.016 0.000 0.951 162 P HA 0.215 nan 4.420 nan 0.000 0.277 162 P C -1.145 176.170 177.300 0.025 0.000 1.240 162 P CA -0.258 62.856 63.100 0.023 0.000 0.798 162 P CB 0.631 32.346 31.700 0.026 0.000 0.979 163 L N 3.235 124.474 121.223 0.026 0.000 2.345 163 L HA 0.430 4.770 4.340 0.000 0.000 0.274 163 L C 0.285 177.176 176.870 0.034 0.000 0.999 163 L CA 0.165 55.020 54.840 0.025 0.000 0.849 163 L CB 0.342 42.411 42.059 0.016 0.000 1.220 163 L HN 0.166 nan 8.230 nan 0.000 0.422 164 N N 1.509 120.236 118.700 0.045 0.000 2.159 164 N HA 0.051 4.791 4.740 0.000 0.000 0.217 164 N C 0.228 175.795 175.510 0.095 0.000 1.223 164 N CA 0.400 53.488 53.050 0.065 0.000 0.896 164 N CB 0.537 39.060 38.487 0.060 0.000 1.064 164 N HN 0.713 nan 8.380 nan 0.000 0.518 165 D N -0.214 120.237 120.400 0.085 0.000 2.340 165 D HA 0.031 4.671 4.640 0.000 0.000 0.220 165 D C 0.243 176.615 176.300 0.121 0.000 1.039 165 D CA -0.086 53.993 54.000 0.131 0.000 0.866 165 D CB 0.119 40.977 40.800 0.098 0.000 0.913 165 D HN -0.054 nan 8.370 nan 0.000 0.523 166 L N 0.996 122.241 121.223 0.036 0.000 2.334 166 L HA 0.506 4.846 4.340 0.000 0.000 0.277 166 L C -0.253 176.623 176.870 0.010 0.000 1.075 166 L CA -0.722 54.042 54.840 -0.126 0.000 0.804 166 L CB 0.638 42.632 42.059 -0.108 0.000 1.174 166 L HN 0.084 nan 8.230 nan 0.000 0.438 167 F N 0.459 120.394 119.950 -0.025 0.000 2.686 167 F HA 0.789 5.316 4.527 0.000 0.000 0.311 167 F C -1.158 174.601 175.800 -0.069 0.000 1.128 167 F CA -1.358 56.617 58.000 -0.043 0.000 0.946 167 F CB 1.075 40.013 39.000 -0.102 0.000 1.336 167 F HN 0.010 nan 8.300 nan 0.000 0.457 168 V N 1.768 121.817 119.914 0.226 0.000 2.495 168 V HA 0.395 4.515 4.120 0.000 0.000 0.298 168 V C -0.519 175.702 176.094 0.212 0.000 1.031 168 V CA -0.739 61.661 62.300 0.167 0.000 0.871 168 V CB 1.515 33.459 31.823 0.202 0.000 0.988 168 V HN 0.791 nan 8.190 nan 0.000 0.432 169 Q N 3.484 123.379 119.800 0.158 0.000 2.288 169 Q HA 0.409 4.749 4.340 0.000 0.000 0.254 169 Q C 0.253 176.489 176.000 0.393 0.000 0.932 169 Q CA -0.207 55.694 55.803 0.164 0.000 0.902 169 Q CB 1.436 30.242 28.738 0.113 0.000 1.203 169 Q HN 0.645 nan 8.270 nan 0.000 0.415 170 L N 1.379 122.842 121.223 0.399 0.000 2.640 170 L HA 0.125 4.465 4.340 0.000 0.000 0.230 170 L C 0.711 177.831 176.870 0.417 0.000 1.123 170 L CA -0.200 54.924 54.840 0.474 0.000 0.900 170 L CB 0.036 42.185 42.059 0.150 0.000 1.146 170 L HN 0.659 nan 8.230 nan 0.000 0.484 171 N N 1.568 120.489 118.700 0.368 0.000 2.429 171 N HA -0.003 4.737 4.740 0.000 0.000 0.271 171 N C 1.003 176.737 175.510 0.373 0.000 1.272 171 N CA 1.267 54.486 53.050 0.282 0.000 0.921 171 N CB 0.735 39.344 38.487 0.203 0.000 1.128 171 N HN 0.396 nan 8.380 nan 0.000 0.481 172 G N 3.904 112.859 108.800 0.260 0.000 2.176 172 G HA2 -0.309 3.651 3.960 0.000 0.000 0.232 172 G HA3 -0.309 3.651 3.960 0.000 0.000 0.232 172 G C 0.518 175.451 174.900 0.056 0.000 0.986 172 G CA 0.182 45.422 45.100 0.233 0.000 0.643 172 G HN 0.610 nan 8.290 nan 0.000 0.522 173 F N 2.018 121.805 119.950 -0.272 0.000 2.095 173 F HA 0.002 4.529 4.527 0.000 0.000 0.298 173 F C 2.662 178.217 175.800 -0.407 0.000 1.104 173 F CA 2.712 60.297 58.000 -0.693 0.000 1.232 173 F CB -0.286 38.326 39.000 -0.646 0.000 0.987 173 F HN 0.242 nan 8.300 nan 0.000 0.475 174 S N 0.309 116.022 115.700 0.021 0.000 2.353 174 S HA -0.230 4.240 4.470 0.000 0.000 0.222 174 S C 1.941 176.448 174.600 -0.155 0.000 1.035 174 S CA 1.844 60.029 58.200 -0.024 0.000 1.025 174 S CB -0.514 62.694 63.200 0.013 0.000 0.902 174 S HN 0.479 nan 8.310 nan 0.000 0.440 175 N N 1.482 120.099 118.700 -0.138 0.000 2.188 175 N HA 0.042 4.782 4.740 0.000 0.000 0.184 175 N C 1.815 177.009 175.510 -0.527 0.000 1.018 175 N CA 1.240 54.164 53.050 -0.210 0.000 0.858 175 N CB -0.773 37.702 38.487 -0.020 0.000 0.989 175 N HN 0.491 nan 8.380 nan 0.000 0.426 176 A N 0.737 123.261 122.820 -0.494 0.000 1.930 176 A HA -0.062 4.258 4.320 0.000 0.000 0.217 176 A C 2.181 179.444 177.584 -0.535 0.000 1.175 176 A CA 0.827 52.504 52.037 -0.599 0.000 0.627 176 A CB -0.545 18.278 19.000 -0.295 0.000 0.815 176 A HN 0.208 nan 8.150 nan 0.000 0.443 177 L N 0.389 121.288 121.223 -0.540 0.000 2.093 177 L HA -0.100 4.240 4.340 0.000 0.000 0.208 177 L C 1.757 178.460 176.870 -0.279 0.000 1.085 177 L CA 1.937 56.520 54.840 -0.428 0.000 0.755 177 L CB -0.862 40.937 42.059 -0.434 0.000 0.904 177 L HN 0.309 nan 8.230 nan 0.000 0.435 178 N N -0.086 118.455 118.700 -0.266 0.000 2.149 178 N HA -0.228 4.512 4.740 0.000 0.000 0.188 178 N C 1.988 177.370 175.510 -0.214 0.000 1.019 178 N CA 1.233 54.163 53.050 -0.200 0.000 0.857 178 N CB -0.372 38.011 38.487 -0.174 0.000 0.997 178 N HN 0.231 nan 8.380 nan 0.000 0.426 179 R N 0.692 120.990 120.500 -0.335 0.000 2.092 179 R HA 0.070 4.410 4.340 0.000 0.000 0.231 179 R C 1.820 178.014 176.300 -0.177 0.000 1.119 179 R CA 0.735 56.661 56.100 -0.291 0.000 0.970 179 R CB -0.767 29.218 30.300 -0.525 0.000 0.864 179 R HN 0.106 nan 8.270 nan 0.000 0.440 180 L N 0.097 121.206 121.223 -0.190 0.000 2.093 180 L HA 0.022 4.362 4.340 0.000 0.000 0.208 180 L C 2.048 178.870 176.870 -0.080 0.000 1.085 180 L CA 1.470 56.239 54.840 -0.117 0.000 0.755 180 L CB -0.359 41.623 42.059 -0.129 0.000 0.904 180 L HN 0.216 nan 8.230 nan 0.000 0.435 181 I N -1.085 119.430 120.570 -0.091 0.000 2.179 181 I HA -0.301 3.869 4.170 0.000 0.000 0.242 181 I C 2.513 178.602 176.117 -0.048 0.000 1.088 181 I CA 1.235 62.499 61.300 -0.060 0.000 1.357 181 I CB -0.548 37.415 38.000 -0.062 0.000 1.051 181 I HN 0.229 nan 8.210 nan 0.000 0.409 182 A N 0.558 123.342 122.820 -0.060 0.000 1.969 182 A HA -0.112 4.208 4.320 0.000 0.000 0.218 182 A C 2.261 179.828 177.584 -0.028 0.000 1.169 182 A CA 1.306 53.318 52.037 -0.042 0.000 0.635 182 A CB -0.715 18.256 19.000 -0.047 0.000 0.810 182 A HN 0.401 nan 8.150 nan 0.000 0.445 183 L N -1.050 120.154 121.223 -0.031 0.000 2.313 183 L HA -0.132 4.208 4.340 0.000 0.000 0.214 183 L C 2.754 179.619 176.870 -0.008 0.000 1.119 183 L CA 0.759 55.589 54.840 -0.016 0.000 0.809 183 L CB -0.298 41.752 42.059 -0.016 0.000 0.933 183 L HN 0.469 nan 8.230 nan 0.000 0.449 184 Q N 0.083 119.876 119.800 -0.012 0.000 2.119 184 Q HA -0.199 4.141 4.340 0.000 0.000 0.201 184 Q C 2.064 178.062 176.000 -0.003 0.000 0.972 184 Q CA 1.311 57.111 55.803 -0.004 0.000 0.847 184 Q CB 0.118 28.853 28.738 -0.006 0.000 0.903 184 Q HN 0.466 nan 8.270 nan 0.000 0.433 185 K N 0.399 120.795 120.400 -0.007 0.000 2.211 185 K HA -0.053 4.267 4.320 0.000 0.000 0.203 185 K C 0.697 177.296 176.600 -0.002 0.000 1.050 185 K CA 0.545 56.830 56.287 -0.005 0.000 0.945 185 K CB 0.117 32.612 32.500 -0.008 0.000 0.732 185 K HN 0.238 nan 8.250 nan 0.000 0.451 186 E N 0.000 120.199 120.200 -0.002 0.000 2.725 186 E HA 0.000 4.350 4.350 0.000 0.000 0.291 186 E CA 0.000 56.401 56.400 0.001 0.000 0.976 186 E CB 0.000 29.701 29.700 0.001 0.000 0.812 186 E HN 0.000 nan 8.360 nan 0.000 0.440