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_B DATA FIRST_RESID 42 DATA SEQUENCE SLTETYGLWS INcGIQEGKK VcFMHRQEVN DQNRVVVAMS VVLNADGVVS DATA SEQUENCE GNLTVPFGIL VSKPVRLQVD EGKAVIETGI RTcVPAGcIV PIVFDKNYVA DATA SEQUENCE ALRAGKHLKL AMTIAAPGEP PLNDLFVQLN GFSNALNRLI ALQKEG 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 0.000 174.599 174.600 -0.001 0.000 1.055 42 S CA 0.000 58.204 58.200 0.007 0.000 1.107 42 S CB 0.000 63.212 63.200 0.021 0.000 0.593 43 L N 3.422 124.641 121.223 -0.006 0.000 2.380 43 L HA 0.504 4.844 4.340 0.000 0.000 0.273 43 L C 0.615 177.475 176.870 -0.017 0.000 1.138 43 L CA 0.878 55.713 54.840 -0.009 0.000 0.832 43 L CB 1.152 43.205 42.059 -0.010 0.000 1.124 43 L HN 0.558 nan 8.230 nan 0.000 0.454 44 T N 4.516 119.061 114.554 -0.014 0.000 2.761 44 T HA 0.250 4.600 4.350 0.000 0.000 0.296 44 T C -0.091 174.582 174.700 -0.044 0.000 0.934 44 T CA -0.451 61.639 62.100 -0.017 0.000 1.091 44 T CB 0.113 68.984 68.868 0.004 0.000 0.896 44 T HN 0.501 nan 8.240 nan 0.000 0.515 45 E N 1.934 122.107 120.200 -0.045 0.000 2.242 45 E HA 0.435 4.785 4.350 0.000 0.000 0.275 45 E C -0.440 176.072 176.600 -0.146 0.000 1.002 45 E CA -0.741 55.602 56.400 -0.094 0.000 0.841 45 E CB 1.170 30.883 29.700 0.022 0.000 1.109 45 E HN 0.430 nan 8.360 nan 0.000 0.394 46 T N 2.185 116.541 114.554 -0.331 0.000 2.812 46 T HA 0.373 4.723 4.350 0.000 0.000 0.282 46 T C -1.224 173.172 174.700 -0.507 0.000 0.990 46 T CA -0.611 61.328 62.100 -0.267 0.000 0.960 46 T CB 0.261 69.027 68.868 -0.169 0.000 0.948 46 T HN 0.291 nan 8.240 nan 0.000 0.438 47 Y N 1.993 122.312 120.300 0.031 0.000 2.526 47 Y HA 0.510 5.060 4.550 -0.000 0.000 0.328 47 Y C 1.187 177.150 175.900 0.104 0.000 0.995 47 Y CA -0.196 57.933 58.100 0.048 0.000 1.304 47 Y CB 1.227 39.701 38.460 0.023 0.000 1.096 47 Y HN 1.020 nan 8.280 nan 0.000 0.499 48 G N 1.730 110.629 108.800 0.165 0.000 2.620 48 G HA2 -0.352 3.608 3.960 0.000 0.000 0.315 48 G HA3 -0.352 3.608 3.960 0.000 0.000 0.315 48 G C 0.743 175.720 174.900 0.129 0.000 1.179 48 G CA 0.806 45.997 45.100 0.151 0.000 0.971 48 G HN 0.566 nan 8.290 nan 0.000 0.544 49 L N -0.491 120.845 121.223 0.188 0.000 2.585 49 L HA 0.352 4.692 4.340 0.000 0.000 0.226 49 L C 0.683 177.527 176.870 -0.044 0.000 1.113 49 L CA -0.304 54.574 54.840 0.063 0.000 0.876 49 L CB 0.120 42.203 42.059 0.040 0.000 1.072 49 L HN 0.331 nan 8.230 nan 0.000 0.468 50 W N -0.044 121.271 121.300 0.025 0.000 2.438 50 W HA 0.379 5.039 4.660 0.000 0.000 0.324 50 W C 0.346 176.817 176.519 -0.079 0.000 1.119 50 W CA -0.079 57.257 57.345 -0.016 0.000 1.221 50 W CB 1.370 30.838 29.460 0.012 0.000 1.253 50 W HN -0.248 nan 8.180 nan 0.000 0.555 51 S N 2.792 118.447 115.700 -0.075 0.000 2.578 51 S HA 0.698 5.168 4.470 0.000 0.000 0.301 51 S C -0.832 173.622 174.600 -0.243 0.000 1.091 51 S CA -0.723 57.317 58.200 -0.267 0.000 1.032 51 S CB 1.111 63.959 63.200 -0.586 0.000 1.064 51 S HN 0.244 nan 8.310 nan 0.000 0.508 52 I N 2.533 123.051 120.570 -0.087 0.000 2.466 52 I HA 0.404 4.574 4.170 0.000 0.000 0.289 52 I C -0.972 175.075 176.117 -0.117 0.000 1.026 52 I CA -0.545 60.723 61.300 -0.053 0.000 1.078 52 I CB 1.913 39.940 38.000 0.046 0.000 1.249 52 I HN 0.543 nan 8.210 nan 0.000 0.429 53 N N 4.483 122.965 118.700 -0.362 0.000 2.238 53 N HA 0.564 5.304 4.740 0.000 0.000 0.302 53 N C -1.521 173.675 175.510 -0.524 0.000 1.072 53 N CA -0.408 52.373 53.050 -0.447 0.000 0.792 53 N CB 2.092 40.281 38.487 -0.498 0.000 1.425 53 N HN 0.419 nan 8.380 nan 0.000 0.478 54 c N 1.355 119.837 118.600 -0.197 0.000 2.351 54 c HA 0.940 5.510 4.570 0.000 0.000 0.326 54 c C 0.734 174.843 174.090 0.032 0.000 1.272 54 c CA -0.568 55.726 56.329 -0.058 0.000 1.650 54 c CB 0.186 42.684 42.510 -0.019 0.000 2.257 54 c HN 0.806 nan 8.230 nan 0.000 0.505 55 G N 1.739 110.614 108.800 0.125 0.000 2.690 55 G HA2 0.720 4.680 3.960 0.000 0.000 0.293 55 G HA3 0.720 4.680 3.960 0.000 0.000 0.293 55 G C -1.365 173.598 174.900 0.106 0.000 1.399 55 G CA -0.531 44.651 45.100 0.136 0.000 0.890 55 G HN 0.673 nan 8.290 nan 0.000 0.485 56 I N 1.124 121.738 120.570 0.074 0.000 2.307 56 I HA 0.230 4.400 4.170 0.000 0.000 0.287 56 I C 0.005 176.148 176.117 0.044 0.000 1.054 56 I CA -0.144 61.187 61.300 0.052 0.000 1.218 56 I CB 1.269 39.291 38.000 0.036 0.000 1.398 56 I HN 0.270 nan 8.210 nan 0.000 0.475 57 Q N 6.559 126.382 119.800 0.039 0.000 2.563 57 Q HA 0.259 4.599 4.340 0.000 0.000 0.232 57 Q C -0.683 175.323 176.000 0.009 0.000 1.106 57 Q CA -0.376 55.438 55.803 0.018 0.000 0.913 57 Q CB 0.631 29.370 28.738 0.002 0.000 1.175 57 Q HN 0.481 nan 8.270 nan 0.000 0.540 58 E N 0.905 121.110 120.200 0.008 0.000 2.393 58 E HA -0.252 4.099 4.350 0.000 0.000 0.169 58 E C 0.373 176.978 176.600 0.007 0.000 1.591 58 E CA 0.397 56.800 56.400 0.005 0.000 0.661 58 E CB -1.098 28.602 29.700 -0.001 0.000 1.097 58 E HN 1.101 nan 8.360 nan 0.000 0.356 59 G N 1.194 110.000 108.800 0.011 0.000 2.160 59 G HA2 -0.346 3.614 3.960 0.000 0.000 0.251 59 G HA3 -0.346 3.614 3.960 0.000 0.000 0.251 59 G C -0.071 174.837 174.900 0.013 0.000 1.008 59 G CA 0.782 45.889 45.100 0.011 0.000 0.724 59 G HN 0.291 nan 8.290 nan 0.000 0.514 60 K N -0.455 119.956 120.400 0.018 0.000 2.565 60 K HA 0.432 4.752 4.320 0.000 0.000 0.249 60 K C -0.363 176.258 176.600 0.036 0.000 0.958 60 K CA -0.789 55.512 56.287 0.023 0.000 0.806 60 K CB 1.845 34.357 32.500 0.019 0.000 1.194 60 K HN 0.111 nan 8.250 nan 0.000 0.434 61 K N 3.011 123.433 120.400 0.037 0.000 2.263 61 K HA 0.355 4.675 4.320 0.000 0.000 0.282 61 K C -1.313 175.324 176.600 0.061 0.000 1.089 61 K CA -0.488 55.828 56.287 0.048 0.000 0.907 61 K CB 1.016 33.538 32.500 0.036 0.000 1.148 61 K HN 0.305 nan 8.250 nan 0.000 0.470 62 V N 5.685 125.656 119.914 0.095 0.000 2.588 62 V HA 0.384 4.504 4.120 0.000 0.000 0.304 62 V C -1.118 175.087 176.094 0.185 0.000 1.042 62 V CA -0.743 61.633 62.300 0.128 0.000 0.877 62 V CB 1.470 33.369 31.823 0.126 0.000 0.996 62 V HN 0.913 nan 8.190 nan 0.000 0.425 63 c N 7.775 126.458 118.600 0.138 0.000 2.295 63 c HA 0.733 5.303 4.570 0.000 0.000 0.331 63 c C -0.191 174.005 174.090 0.177 0.000 1.280 63 c CA -0.866 55.516 56.329 0.088 0.000 1.746 63 c CB -0.463 42.058 42.510 0.018 0.000 2.328 63 c HN 0.766 nan 8.230 nan 0.000 0.521 64 F N 1.236 121.242 119.950 0.094 0.000 2.561 64 F HA 0.796 5.323 4.527 0.001 0.000 0.321 64 F C -0.554 175.380 175.800 0.223 0.000 1.065 64 F CA -1.535 56.543 58.000 0.130 0.000 0.934 64 F CB 1.180 40.247 39.000 0.112 0.000 1.215 64 F HN 0.403 nan 8.300 nan 0.000 0.471 65 M N 3.668 123.511 119.600 0.405 0.000 2.167 65 M HA 0.431 4.911 4.480 0.000 0.000 0.333 65 M C -1.574 175.117 176.300 0.651 0.000 1.030 65 M CA -0.370 55.141 55.300 0.351 0.000 0.963 65 M CB 1.085 33.757 32.600 0.119 0.000 1.589 65 M HN 1.044 nan 8.290 nan 0.000 0.431 66 H N 1.692 121.058 119.070 0.494 0.000 2.980 66 H HA 0.869 5.426 4.556 0.000 0.000 0.367 66 H C -1.509 173.736 175.328 -0.138 0.000 1.206 66 H CA -1.211 55.017 56.048 0.300 0.000 1.126 66 H CB 1.508 31.452 29.762 0.303 0.000 1.838 66 H HN 0.636 nan 8.280 nan 0.000 0.552 67 R N 1.413 121.708 120.500 -0.340 0.000 2.535 67 R HA 0.336 4.676 4.340 0.000 0.000 0.274 67 R C -1.780 174.348 176.300 -0.287 0.000 1.090 67 R CA -0.421 55.292 56.100 -0.645 0.000 0.930 67 R CB 1.988 31.339 30.300 -1.582 0.000 1.223 67 R HN 0.846 nan 8.270 nan 0.000 0.441 68 Q N 2.194 121.875 119.800 -0.197 0.000 2.309 68 Q HA 0.401 4.741 4.340 0.000 0.000 0.264 68 Q C -0.848 175.065 176.000 -0.145 0.000 1.008 68 Q CA -1.101 54.627 55.803 -0.125 0.000 0.853 68 Q CB 2.339 31.040 28.738 -0.061 0.000 1.314 68 Q HN 0.472 nan 8.270 nan 0.000 0.448 69 E N 1.791 121.907 120.200 -0.139 0.000 2.171 69 E HA 0.388 4.738 4.350 0.000 0.000 0.271 69 E C -0.687 175.836 176.600 -0.128 0.000 0.916 69 E CA -0.516 55.794 56.400 -0.150 0.000 0.774 69 E CB 2.029 31.595 29.700 -0.224 0.000 1.128 69 E HN 0.444 nan 8.360 nan 0.000 0.403 70 V N 0.081 119.934 119.914 -0.101 0.000 3.019 70 V HA 0.573 4.693 4.120 0.000 0.000 0.317 70 V C 0.091 176.142 176.094 -0.072 0.000 1.094 70 V CA -1.063 61.191 62.300 -0.076 0.000 1.000 70 V CB 1.692 33.486 31.823 -0.048 0.000 1.060 70 V HN 0.673 nan 8.190 nan 0.000 0.443 71 N N 0.976 119.643 118.700 -0.055 0.000 2.514 71 N HA 0.221 4.961 4.740 0.000 0.000 0.299 71 N C 0.476 175.975 175.510 -0.018 0.000 1.292 71 N CA 0.090 53.117 53.050 -0.038 0.000 0.963 71 N CB -0.177 38.289 38.487 -0.034 0.000 1.124 71 N HN 0.793 nan 8.380 nan 0.000 0.580 72 D N -2.003 118.393 120.400 -0.007 0.000 2.310 72 D HA -0.134 4.506 4.640 0.000 0.000 0.212 72 D C 0.745 177.045 176.300 -0.001 0.000 0.965 72 D CA 1.071 55.072 54.000 0.001 0.000 0.879 72 D CB -0.263 40.541 40.800 0.007 0.000 0.921 72 D HN 0.402 nan 8.370 nan 0.000 0.510 73 Q N -0.138 119.659 119.800 -0.005 0.000 2.320 73 Q HA 0.093 4.433 4.340 0.000 0.000 0.201 73 Q C 0.075 176.071 176.000 -0.007 0.000 0.910 73 Q CA -0.034 55.766 55.803 -0.004 0.000 0.946 73 Q CB -0.203 28.534 28.738 -0.002 0.000 1.062 73 Q HN 0.302 nan 8.270 nan 0.000 0.503 74 N N 1.331 120.025 118.700 -0.011 0.000 2.741 74 N HA -0.202 4.538 4.740 0.000 0.000 0.250 74 N C -0.785 174.715 175.510 -0.017 0.000 1.115 74 N CA 0.859 53.901 53.050 -0.014 0.000 0.724 74 N CB -0.529 37.952 38.487 -0.009 0.000 1.090 74 N HN 0.454 nan 8.380 nan 0.000 0.558 75 R N -1.709 118.779 120.500 -0.020 0.000 2.532 75 R HA 0.661 5.001 4.340 0.000 0.000 0.295 75 R C -0.453 175.825 176.300 -0.038 0.000 0.968 75 R CA -0.903 55.183 56.100 -0.022 0.000 0.916 75 R CB 1.165 31.458 30.300 -0.013 0.000 1.124 75 R HN -0.077 nan 8.270 nan 0.000 0.463 76 V N 4.045 123.934 119.914 -0.042 0.000 2.485 76 V HA -0.024 4.096 4.120 0.000 0.000 0.287 76 V C 0.949 176.998 176.094 -0.076 0.000 1.022 76 V CA -0.036 62.227 62.300 -0.061 0.000 1.067 76 V CB 1.076 32.865 31.823 -0.057 0.000 0.967 76 V HN 0.793 nan 8.190 nan 0.000 0.479 77 V N 4.983 124.839 119.914 -0.096 0.000 2.788 77 V HA 0.208 4.328 4.120 0.000 0.000 0.241 77 V C 0.471 176.491 176.094 -0.123 0.000 1.083 77 V CA 0.727 62.962 62.300 -0.108 0.000 1.103 77 V CB 1.116 32.868 31.823 -0.118 0.000 0.800 77 V HN 0.566 nan 8.190 nan 0.000 0.476 78 V N -0.254 119.581 119.914 -0.130 0.000 2.841 78 V HA 0.901 5.021 4.120 0.000 0.000 0.310 78 V C -1.280 174.756 176.094 -0.097 0.000 1.090 78 V CA 0.024 62.255 62.300 -0.115 0.000 0.930 78 V CB 1.754 33.504 31.823 -0.121 0.000 1.014 78 V HN 0.347 nan 8.190 nan 0.000 0.425 79 A N 6.661 129.441 122.820 -0.066 0.000 2.454 79 A HA 0.970 5.290 4.320 0.000 0.000 0.302 79 A C -0.975 176.616 177.584 0.013 0.000 1.079 79 A CA -0.699 51.313 52.037 -0.042 0.000 0.731 79 A CB 2.027 21.005 19.000 -0.037 0.000 1.299 79 A HN 1.317 nan 8.150 nan 0.000 0.413 80 M N 1.603 121.232 119.600 0.049 0.000 2.326 80 M HA 0.612 5.092 4.480 0.000 0.000 0.292 80 M C -1.198 175.259 176.300 0.261 0.000 1.081 80 M CA -0.080 55.327 55.300 0.178 0.000 0.919 80 M CB 1.968 34.751 32.600 0.305 0.000 1.634 80 M HN 0.676 nan 8.290 nan 0.000 0.451 81 S N 3.301 119.159 115.700 0.264 0.000 2.557 81 S HA 0.879 5.349 4.470 0.000 0.000 0.291 81 S C -1.797 172.980 174.600 0.294 0.000 1.116 81 S CA -0.539 57.847 58.200 0.310 0.000 0.992 81 S CB 1.821 65.097 63.200 0.127 0.000 1.028 81 S HN 0.622 nan 8.310 nan 0.000 0.484 82 V N 4.749 124.882 119.914 0.365 0.000 2.808 82 V HA 0.691 4.811 4.120 0.000 0.000 0.308 82 V C -0.644 175.591 176.094 0.236 0.000 1.099 82 V CA -0.556 61.917 62.300 0.289 0.000 0.920 82 V CB 2.188 34.224 31.823 0.356 0.000 1.014 82 V HN 0.837 nan 8.190 nan 0.000 0.425 83 V N 3.374 123.386 119.914 0.163 0.000 2.864 83 V HA 0.678 4.798 4.120 0.000 0.000 0.314 83 V C -0.699 175.447 176.094 0.087 0.000 1.073 83 V CA -0.926 61.452 62.300 0.129 0.000 0.956 83 V CB 2.103 33.993 31.823 0.112 0.000 1.023 83 V HN 0.731 nan 8.190 nan 0.000 0.435 84 L N 3.640 124.898 121.223 0.059 0.000 2.257 84 L HA 0.493 4.833 4.340 0.000 0.000 0.290 84 L C -0.114 176.778 176.870 0.037 0.000 1.044 84 L CA -0.224 54.640 54.840 0.039 0.000 0.810 84 L CB 0.944 43.008 42.059 0.008 0.000 1.193 84 L HN 0.850 nan 8.230 nan 0.000 0.425 85 N N 3.267 121.989 118.700 0.036 0.000 2.503 85 N HA 0.097 4.837 4.740 0.000 0.000 0.267 85 N C 0.838 176.360 175.510 0.021 0.000 1.214 85 N CA 0.254 53.320 53.050 0.027 0.000 0.959 85 N CB 1.669 40.170 38.487 0.023 0.000 1.142 85 N HN 0.725 nan 8.380 nan 0.000 0.455 86 A N 1.213 124.043 122.820 0.017 0.000 2.024 86 A HA -0.210 4.110 4.320 0.000 0.000 0.220 86 A C 1.097 178.689 177.584 0.012 0.000 1.164 86 A CA 1.845 53.889 52.037 0.013 0.000 0.643 86 A CB -0.505 18.501 19.000 0.011 0.000 0.806 86 A HN 0.820 nan 8.150 nan 0.000 0.451 87 D N -3.211 117.198 120.400 0.015 0.000 2.328 87 D HA 0.363 5.003 4.640 0.000 0.000 0.226 87 D C 1.105 177.417 176.300 0.021 0.000 1.066 87 D CA 0.789 54.798 54.000 0.015 0.000 0.861 87 D CB -0.049 40.760 40.800 0.014 0.000 0.912 87 D HN 0.562 nan 8.370 nan 0.000 0.521 88 G N -0.511 108.303 108.800 0.023 0.000 2.217 88 G HA2 -0.286 3.674 3.960 0.000 0.000 0.246 88 G HA3 -0.286 3.674 3.960 0.000 0.000 0.246 88 G C 0.287 175.216 174.900 0.049 0.000 0.990 88 G CA 0.064 45.182 45.100 0.030 0.000 0.627 88 G HN 0.366 nan 8.290 nan 0.000 0.522 89 V N 1.402 121.346 119.914 0.050 0.000 2.637 89 V HA 0.406 4.526 4.120 0.000 0.000 0.296 89 V C 0.921 177.068 176.094 0.088 0.000 1.046 89 V CA -0.110 62.232 62.300 0.069 0.000 1.066 89 V CB 1.681 33.530 31.823 0.044 0.000 0.968 89 V HN 0.271 nan 8.190 nan 0.000 0.483 90 V N 6.145 126.151 119.914 0.154 0.000 2.364 90 V HA 0.555 4.675 4.120 0.000 0.000 0.272 90 V C 0.247 176.437 176.094 0.160 0.000 1.036 90 V CA 0.046 62.472 62.300 0.211 0.000 0.880 90 V CB 1.386 33.420 31.823 0.352 0.000 0.991 90 V HN 1.063 nan 8.190 nan 0.000 0.460 91 S N 3.523 119.269 115.700 0.075 0.000 2.627 91 S HA 1.034 5.504 4.470 0.000 0.000 0.283 91 S C -0.219 174.383 174.600 0.004 0.000 1.127 91 S CA 0.016 58.187 58.200 -0.049 0.000 0.863 91 S CB 2.580 65.742 63.200 -0.064 0.000 1.121 91 S HN 1.353 nan 8.310 nan 0.000 0.479 92 G N 0.921 109.689 108.800 -0.053 0.000 2.512 92 G HA2 0.316 4.276 3.960 0.000 0.000 0.181 92 G HA3 0.316 4.276 3.960 0.000 0.000 0.181 92 G C -2.230 172.654 174.900 -0.026 0.000 1.173 92 G CA -0.723 44.379 45.100 0.003 0.000 0.988 92 G HN 0.777 nan 8.290 nan 0.000 0.485 93 N N -0.218 118.494 118.700 0.019 0.000 2.249 93 N HA 0.586 5.326 4.740 0.000 0.000 0.296 93 N C -1.641 173.897 175.510 0.047 0.000 1.051 93 N CA -0.409 52.642 53.050 0.002 0.000 0.815 93 N CB 2.672 41.143 38.487 -0.027 0.000 1.487 93 N HN 0.569 nan 8.380 nan 0.000 0.475 94 L N 1.280 122.521 121.223 0.031 0.000 2.307 94 L HA 0.521 4.862 4.340 0.000 0.000 0.284 94 L C -0.378 176.489 176.870 -0.004 0.000 1.023 94 L CA 0.012 54.880 54.840 0.046 0.000 0.810 94 L CB 1.317 43.415 42.059 0.065 0.000 1.231 94 L HN 0.442 nan 8.230 nan 0.000 0.423 95 T N 5.360 119.902 114.554 -0.021 0.000 2.743 95 T HA 0.578 4.928 4.350 0.000 0.000 0.292 95 T C -0.198 174.450 174.700 -0.088 0.000 0.972 95 T CA -0.379 61.679 62.100 -0.070 0.000 0.967 95 T CB 0.930 69.746 68.868 -0.086 0.000 0.926 95 T HN 0.569 nan 8.240 nan 0.000 0.459 96 V N 2.053 121.902 119.914 -0.108 0.000 2.994 96 V HA 0.798 4.918 4.120 0.000 0.000 0.318 96 V C -2.814 173.169 176.094 -0.185 0.000 1.085 96 V CA -3.190 59.044 62.300 -0.110 0.000 0.998 96 V CB 1.141 32.927 31.823 -0.061 0.000 1.063 96 V HN 0.457 nan 8.190 nan 0.000 0.447 97 P HA 0.265 nan 4.420 nan 0.000 0.271 97 P C -0.677 176.518 177.300 -0.175 0.000 1.244 97 P CA -0.120 62.865 63.100 -0.192 0.000 0.793 97 P CB 0.124 31.779 31.700 -0.074 0.000 0.984 98 F N -0.276 119.667 119.950 -0.012 0.000 2.440 98 F HA 0.377 4.904 4.527 0.000 0.000 0.323 98 F C 1.989 177.785 175.800 -0.008 0.000 1.192 98 F CA 1.216 59.210 58.000 -0.010 0.000 1.252 98 F CB -0.823 38.172 39.000 -0.010 0.000 1.214 98 F HN 0.633 nan 8.300 nan 0.000 0.578 99 G N 1.213 110.146 108.800 0.223 0.000 2.143 99 G HA2 -0.221 3.739 3.960 0.000 0.000 0.249 99 G HA3 -0.221 3.739 3.960 0.000 0.000 0.249 99 G C -0.243 174.701 174.900 0.073 0.000 0.981 99 G CA -0.422 44.745 45.100 0.112 0.000 0.665 99 G HN 0.346 nan 8.290 nan 0.000 0.528 100 I N 0.786 121.399 120.570 0.071 0.000 2.365 100 I HA 0.362 4.533 4.170 0.000 0.000 0.291 100 I C 0.783 176.924 176.117 0.039 0.000 1.004 100 I CA -1.667 59.658 61.300 0.043 0.000 1.311 100 I CB 1.198 39.214 38.000 0.027 0.000 1.401 100 I HN 0.082 nan 8.210 nan 0.000 0.491 101 L N 7.686 128.926 121.223 0.029 0.000 2.597 101 L HA 0.036 4.376 4.340 0.000 0.000 0.271 101 L C 0.982 177.864 176.870 0.021 0.000 1.157 101 L CA 0.791 55.646 54.840 0.024 0.000 0.928 101 L CB 0.676 42.746 42.059 0.020 0.000 1.216 101 L HN 0.482 nan 8.230 nan 0.000 0.481 102 V N 3.446 123.373 119.914 0.022 0.000 2.667 102 V HA -0.161 3.959 4.120 0.000 0.000 0.252 102 V C 2.065 178.166 176.094 0.012 0.000 1.065 102 V CA 1.787 64.098 62.300 0.018 0.000 1.083 102 V CB -0.048 31.788 31.823 0.021 0.000 0.692 102 V HN 1.068 nan 8.190 nan 0.000 0.468 103 S N -1.417 114.290 115.700 0.012 0.000 2.489 103 S HA 0.057 4.527 4.470 0.000 0.000 0.228 103 S C 0.856 175.461 174.600 0.009 0.000 0.995 103 S CA 0.247 58.452 58.200 0.009 0.000 0.934 103 S CB -0.073 63.132 63.200 0.008 0.000 0.771 103 S HN 0.538 nan 8.310 nan 0.000 0.522 104 K N 2.210 122.616 120.400 0.011 0.000 2.123 104 K HA 0.505 4.825 4.320 0.000 0.000 0.259 104 K C -2.918 173.689 176.600 0.012 0.000 0.960 104 K CA -2.336 53.958 56.287 0.012 0.000 0.872 104 K CB 0.949 33.457 32.500 0.014 0.000 1.079 104 K HN 0.100 nan 8.250 nan 0.000 0.440 105 P HA 0.115 nan 4.420 nan 0.000 0.276 105 P C -0.870 176.440 177.300 0.017 0.000 1.252 105 P CA -0.593 62.515 63.100 0.012 0.000 0.802 105 P CB 0.595 32.302 31.700 0.012 0.000 1.035 106 V N 2.188 122.112 119.914 0.016 0.000 2.350 106 V HA 0.341 4.461 4.120 0.000 0.000 0.276 106 V C 0.637 176.751 176.094 0.034 0.000 1.028 106 V CA -0.482 61.833 62.300 0.024 0.000 0.860 106 V CB 0.578 32.413 31.823 0.018 0.000 0.990 106 V HN 0.451 nan 8.190 nan 0.000 0.453 107 R N 4.375 124.904 120.500 0.049 0.000 2.312 107 R HA 0.644 4.984 4.340 0.000 0.000 0.311 107 R C -1.531 174.826 176.300 0.095 0.000 1.004 107 R CA -0.655 55.484 56.100 0.065 0.000 0.902 107 R CB 0.974 31.311 30.300 0.062 0.000 1.073 107 R HN 0.573 nan 8.270 nan 0.000 0.457 108 L N 3.570 124.867 121.223 0.123 0.000 2.313 108 L HA 0.422 4.762 4.340 0.000 0.000 0.283 108 L C -0.505 176.514 176.870 0.250 0.000 1.013 108 L CA -0.027 54.926 54.840 0.189 0.000 0.816 108 L CB 1.800 43.988 42.059 0.215 0.000 1.236 108 L HN 0.621 nan 8.230 nan 0.000 0.419 109 Q N 2.321 122.248 119.800 0.211 0.000 2.289 109 Q HA 0.513 4.853 4.340 0.000 0.000 0.270 109 Q C -1.663 174.384 176.000 0.079 0.000 1.038 109 Q CA -0.704 55.189 55.803 0.150 0.000 0.812 109 Q CB 2.487 31.282 28.738 0.094 0.000 1.300 109 Q HN 0.406 nan 8.270 nan 0.000 0.427 110 V N 5.465 125.352 119.914 -0.045 0.000 2.405 110 V HA 0.092 4.212 4.120 0.000 0.000 0.264 110 V C 0.476 176.521 176.094 -0.082 0.000 1.048 110 V CA 0.185 62.415 62.300 -0.117 0.000 0.966 110 V CB 0.348 31.986 31.823 -0.308 0.000 1.015 110 V HN 0.982 nan 8.190 nan 0.000 0.477 111 D N 4.350 124.728 120.400 -0.036 0.000 3.927 111 D HA -0.277 4.363 4.640 0.000 0.000 0.142 111 D C 0.773 177.048 176.300 -0.043 0.000 0.830 111 D CA 2.039 56.007 54.000 -0.054 0.000 1.091 111 D CB -0.129 40.619 40.800 -0.088 0.000 0.495 111 D HN 0.834 nan 8.370 nan 0.000 0.489 112 E N 0.657 120.824 120.200 -0.055 0.000 2.995 112 E HA 0.449 4.799 4.350 0.000 0.000 0.203 112 E C 0.538 177.113 176.600 -0.041 0.000 0.980 112 E CA 0.109 56.486 56.400 -0.039 0.000 1.172 112 E CB 0.983 30.658 29.700 -0.041 0.000 1.088 112 E HN 0.345 nan 8.360 nan 0.000 0.463 113 G N 0.430 109.196 108.800 -0.056 0.000 2.531 113 G HA2 0.101 4.061 3.960 0.000 0.000 0.281 113 G HA3 0.101 4.061 3.960 0.000 0.000 0.281 113 G C 0.537 175.407 174.900 -0.049 0.000 1.382 113 G CA -0.425 44.638 45.100 -0.063 0.000 1.045 113 G HN 0.002 nan 8.290 nan 0.000 0.533 114 K N -0.321 120.047 120.400 -0.054 0.000 2.365 114 K HA 0.186 4.506 4.320 0.000 0.000 0.197 114 K C 1.285 177.872 176.600 -0.021 0.000 1.042 114 K CA 0.379 56.649 56.287 -0.028 0.000 0.987 114 K CB 0.271 32.757 32.500 -0.023 0.000 0.779 114 K HN 0.367 nan 8.250 nan 0.000 0.484 115 A N 2.155 124.920 122.820 -0.091 0.000 2.639 115 A HA 0.205 4.525 4.320 0.000 0.000 0.295 115 A C -0.304 177.328 177.584 0.080 0.000 1.443 115 A CA 0.063 52.016 52.037 -0.141 0.000 1.117 115 A CB -0.230 18.420 19.000 -0.583 0.000 1.098 115 A HN -0.038 nan 8.150 nan 0.000 0.552 116 V N 4.865 124.928 119.914 0.248 0.000 2.444 116 V HA 0.405 4.525 4.120 0.000 0.000 0.294 116 V C -0.109 176.146 176.094 0.268 0.000 1.022 116 V CA -0.302 62.155 62.300 0.262 0.000 0.850 116 V CB 1.572 33.472 31.823 0.129 0.000 0.992 116 V HN 0.742 nan 8.190 nan 0.000 0.426 117 I N 3.643 124.344 120.570 0.218 0.000 2.474 117 I HA 0.491 4.661 4.170 0.000 0.000 0.294 117 I C -0.151 175.990 176.117 0.040 0.000 1.005 117 I CA -0.416 60.910 61.300 0.043 0.000 1.113 117 I CB 2.167 40.069 38.000 -0.162 0.000 1.289 117 I HN 0.625 nan 8.210 nan 0.000 0.436 118 E N 3.988 124.197 120.200 0.015 0.000 2.165 118 E HA 0.458 4.808 4.350 0.000 0.000 0.266 118 E C -1.002 175.591 176.600 -0.012 0.000 0.889 118 E CA -0.234 56.174 56.400 0.013 0.000 0.756 118 E CB 2.008 31.720 29.700 0.021 0.000 1.131 118 E HN 0.583 nan 8.360 nan 0.000 0.411 119 T N 1.385 115.930 114.554 -0.014 0.000 2.669 119 T HA 0.845 5.195 4.350 0.000 0.000 0.283 119 T C -0.688 174.002 174.700 -0.016 0.000 1.019 119 T CA -0.288 61.795 62.100 -0.029 0.000 1.039 119 T CB 1.623 70.455 68.868 -0.060 0.000 1.374 119 T HN 0.488 nan 8.240 nan 0.000 0.523 120 G N 0.256 109.043 108.800 -0.021 0.000 2.694 120 G HA2 0.647 4.607 3.960 0.000 0.000 0.290 120 G HA3 0.647 4.607 3.960 0.000 0.000 0.290 120 G C -1.104 173.787 174.900 -0.016 0.000 1.386 120 G CA -0.912 44.181 45.100 -0.012 0.000 0.872 120 G HN 0.871 nan 8.290 nan 0.000 0.475 121 I N 0.874 121.439 120.570 -0.008 0.000 2.598 121 I HA 0.118 4.288 4.170 0.000 0.000 0.284 121 I C 1.766 177.877 176.117 -0.009 0.000 1.140 121 I CA -0.052 61.242 61.300 -0.009 0.000 1.420 121 I CB 1.385 39.386 38.000 0.001 0.000 1.387 121 I HN 0.656 nan 8.210 nan 0.000 0.553 122 R N 3.329 123.820 120.500 -0.014 0.000 2.090 122 R HA 0.078 4.418 4.340 0.000 0.000 0.219 122 R C 0.572 176.868 176.300 -0.006 0.000 1.100 122 R CA 0.903 56.995 56.100 -0.014 0.000 0.991 122 R CB 0.487 30.773 30.300 -0.022 0.000 0.893 122 R HN 0.759 nan 8.270 nan 0.000 0.443 123 T N -1.699 112.853 114.554 -0.002 0.000 2.749 123 T HA 0.423 4.774 4.350 0.000 0.000 0.310 123 T C -1.819 172.893 174.700 0.021 0.000 1.496 123 T CA -0.802 61.305 62.100 0.010 0.000 1.006 123 T CB 1.236 70.107 68.868 0.006 0.000 1.457 123 T HN 0.208 nan 8.240 nan 0.000 0.497 124 c N 2.304 120.935 118.600 0.052 0.000 2.634 124 c HA 0.951 5.521 4.570 0.000 0.000 0.313 124 c C 0.146 174.303 174.090 0.112 0.000 1.198 124 c CA -0.705 55.679 56.329 0.091 0.000 1.605 124 c CB 0.624 43.252 42.510 0.196 0.000 2.196 124 c HN 0.857 nan 8.230 nan 0.000 0.486 125 V N -0.282 119.699 119.914 0.112 0.000 3.155 125 V HA 0.647 4.767 4.120 0.000 0.000 0.313 125 V C -2.445 173.774 176.094 0.208 0.000 1.162 125 V CA -1.911 60.453 62.300 0.106 0.000 1.048 125 V CB 0.826 32.669 31.823 0.033 0.000 1.092 125 V HN 0.533 nan 8.190 nan 0.000 0.447 126 P HA -0.094 nan 4.420 nan 0.000 0.218 126 P C 1.363 178.789 177.300 0.211 0.000 1.146 126 P CA 2.287 65.531 63.100 0.239 0.000 0.813 126 P CB 0.016 31.782 31.700 0.110 0.000 0.778 127 A N -1.547 121.302 122.820 0.050 0.000 2.119 127 A HA 0.418 4.738 4.320 0.000 0.000 0.216 127 A C 1.242 178.680 177.584 -0.244 0.000 1.152 127 A CA 1.385 53.387 52.037 -0.058 0.000 0.708 127 A CB -0.717 18.247 19.000 -0.058 0.000 0.805 127 A HN 0.362 nan 8.150 nan 0.000 0.460 128 G N -2.666 105.900 108.800 -0.390 0.000 2.325 128 G HA2 0.188 4.148 3.960 0.000 0.000 0.285 128 G HA3 0.188 4.148 3.960 0.000 0.000 0.285 128 G C -0.901 173.761 174.900 -0.396 0.000 1.303 128 G CA -0.337 44.284 45.100 -0.797 0.000 0.970 128 G HN 0.491 nan 8.290 nan 0.000 0.490 129 c N 1.021 119.427 118.600 -0.324 0.000 2.369 129 c HA 0.666 5.236 4.570 0.000 0.000 0.358 129 c C 0.484 174.521 174.090 -0.088 0.000 1.274 129 c CA -0.652 55.605 56.329 -0.120 0.000 1.935 129 c CB -0.293 42.180 42.510 -0.062 0.000 2.431 129 c HN 0.489 nan 8.230 nan 0.000 0.545 130 I N 4.343 124.882 120.570 -0.051 0.000 2.315 130 I HA 0.317 4.487 4.170 0.000 0.000 0.291 130 I C -0.044 176.052 176.117 -0.035 0.000 1.006 130 I CA -0.169 61.104 61.300 -0.045 0.000 1.265 130 I CB 0.975 38.951 38.000 -0.040 0.000 1.387 130 I HN 0.302 nan 8.210 nan 0.000 0.475 131 V N 8.918 128.812 119.914 -0.033 0.000 2.326 131 V HA 0.310 4.430 4.120 0.000 0.000 0.281 131 V C -2.276 173.791 176.094 -0.044 0.000 1.015 131 V CA -1.737 60.544 62.300 -0.031 0.000 0.823 131 V CB 1.620 33.431 31.823 -0.019 0.000 1.009 131 V HN 0.566 nan 8.190 nan 0.000 0.436 132 P HA 0.402 nan 4.420 nan 0.000 0.271 132 P C -0.685 176.533 177.300 -0.137 0.000 1.216 132 P CA 0.017 63.065 63.100 -0.086 0.000 0.771 132 P CB 0.559 32.213 31.700 -0.076 0.000 0.864 133 I N -0.189 120.255 120.570 -0.210 0.000 2.582 133 I HA 0.664 4.834 4.170 0.000 0.000 0.292 133 I C -1.039 174.749 176.117 -0.548 0.000 1.066 133 I CA -1.247 59.806 61.300 -0.413 0.000 1.053 133 I CB 2.491 40.189 38.000 -0.504 0.000 1.241 133 I HN -0.080 nan 8.210 nan 0.000 0.421 134 V N 5.681 125.235 119.914 -0.599 0.000 2.483 134 V HA 0.488 4.608 4.120 0.000 0.000 0.297 134 V C -0.785 174.997 176.094 -0.520 0.000 1.027 134 V CA -0.335 61.688 62.300 -0.462 0.000 0.855 134 V CB 1.680 33.375 31.823 -0.213 0.000 0.995 134 V HN 0.539 nan 8.190 nan 0.000 0.424 135 F N 3.172 123.091 119.950 -0.051 0.000 2.427 135 F HA 0.493 5.021 4.527 0.000 0.000 0.346 135 F C 0.605 176.422 175.800 0.028 0.000 1.120 135 F CA -0.972 57.002 58.000 -0.044 0.000 1.033 135 F CB 1.378 40.408 39.000 0.050 0.000 1.126 135 F HN 0.665 nan 8.300 nan 0.000 0.462 136 D N 2.029 122.563 120.400 0.223 0.000 2.398 136 D HA 0.130 4.770 4.640 0.000 0.000 0.247 136 D C 0.894 177.300 176.300 0.177 0.000 1.227 136 D CA -0.621 53.476 54.000 0.161 0.000 0.980 136 D CB 0.788 41.657 40.800 0.116 0.000 1.106 136 D HN 0.227 nan 8.370 nan 0.000 0.493 137 K N 0.247 120.716 120.400 0.116 0.000 2.113 137 K HA -0.232 4.088 4.320 0.000 0.000 0.208 137 K C 1.594 178.241 176.600 0.079 0.000 1.047 137 K CA 1.500 57.840 56.287 0.088 0.000 0.928 137 K CB -0.655 31.879 32.500 0.057 0.000 0.716 137 K HN 0.545 nan 8.250 nan 0.000 0.446 138 N N 0.206 118.958 118.700 0.087 0.000 2.142 138 N HA -0.169 4.571 4.740 0.000 0.000 0.186 138 N C 1.777 177.315 175.510 0.048 0.000 1.023 138 N CA 0.896 53.980 53.050 0.057 0.000 0.852 138 N CB -0.176 38.348 38.487 0.061 0.000 0.998 138 N HN 0.185 nan 8.380 nan 0.000 0.424 139 Y N 0.052 120.357 120.300 0.008 0.000 2.263 139 Y HA -0.026 4.524 4.550 0.000 0.000 0.292 139 Y C 2.125 177.941 175.900 -0.141 0.000 1.130 139 Y CA 0.947 59.027 58.100 -0.034 0.000 1.179 139 Y CB -0.237 38.268 38.460 0.076 0.000 0.998 139 Y HN -0.084 nan 8.280 nan 0.000 0.532 140 V N -0.051 119.933 119.914 0.117 0.000 2.287 140 V HA -0.384 3.736 4.120 0.000 0.000 0.248 140 V C 2.564 178.622 176.094 -0.060 0.000 1.053 140 V CA 1.901 64.218 62.300 0.029 0.000 1.027 140 V CB -1.458 30.440 31.823 0.126 0.000 0.646 140 V HN 0.527 nan 8.190 nan 0.000 0.447 141 A N -0.248 122.544 122.820 -0.046 0.000 1.933 141 A HA -0.113 4.207 4.320 0.000 0.000 0.218 141 A C 2.392 179.890 177.584 -0.144 0.000 1.175 141 A CA 2.079 54.074 52.037 -0.071 0.000 0.628 141 A CB -0.681 18.292 19.000 -0.045 0.000 0.814 141 A HN 0.589 nan 8.150 nan 0.000 0.444 142 A N -0.813 121.873 122.820 -0.223 0.000 1.930 142 A HA 0.060 4.380 4.320 0.000 0.000 0.217 142 A C 1.956 179.321 177.584 -0.366 0.000 1.175 142 A CA 1.485 53.337 52.037 -0.308 0.000 0.627 142 A CB -0.441 18.290 19.000 -0.448 0.000 0.815 142 A HN 0.375 nan 8.150 nan 0.000 0.443 143 L N 0.079 121.014 121.223 -0.479 0.000 2.083 143 L HA -0.108 4.232 4.340 0.000 0.000 0.209 143 L C 2.546 179.085 176.870 -0.551 0.000 1.083 143 L CA 1.666 56.084 54.840 -0.703 0.000 0.752 143 L CB -1.021 40.325 42.059 -1.189 0.000 0.899 143 L HN 0.392 nan 8.230 nan 0.000 0.433 144 R N -1.042 119.291 120.500 -0.278 0.000 2.115 144 R HA -0.037 4.303 4.340 0.000 0.000 0.230 144 R C 1.911 178.161 176.300 -0.083 0.000 1.111 144 R CA 1.209 57.263 56.100 -0.077 0.000 0.976 144 R CB -0.334 29.958 30.300 -0.013 0.000 0.870 144 R HN 0.333 nan 8.270 nan 0.000 0.445 145 A N 0.775 123.523 122.820 -0.120 0.000 2.267 145 A HA 0.231 4.551 4.320 0.000 0.000 0.213 145 A C 1.038 178.564 177.584 -0.096 0.000 1.192 145 A CA 0.271 52.254 52.037 -0.091 0.000 0.851 145 A CB 0.205 19.151 19.000 -0.090 0.000 0.881 145 A HN 0.306 nan 8.150 nan 0.000 0.494 146 G N -1.079 107.640 108.800 -0.135 0.000 2.528 146 G HA2 0.441 4.401 3.960 0.000 0.000 0.289 146 G HA3 0.441 4.401 3.960 0.000 0.000 0.289 146 G C 0.409 175.285 174.900 -0.040 0.000 1.192 146 G CA -0.324 44.709 45.100 -0.112 0.000 0.921 146 G HN 0.228 nan 8.290 nan 0.000 0.512 147 K N -1.520 118.883 120.400 0.005 0.000 2.329 147 K HA 0.166 4.486 4.320 0.000 0.000 0.198 147 K C 0.270 177.062 176.600 0.320 0.000 1.085 147 K CA 0.352 56.708 56.287 0.114 0.000 0.961 147 K CB 0.415 32.934 32.500 0.031 0.000 0.971 147 K HN 0.591 nan 8.250 nan 0.000 0.502 148 H N -0.336 118.700 119.070 -0.056 0.000 2.717 148 H HA 0.250 4.806 4.556 -0.000 0.000 0.366 148 H C -1.649 173.684 175.328 0.009 0.000 1.132 148 H CA -1.141 54.892 56.048 -0.025 0.000 1.180 148 H CB 2.368 32.048 29.762 -0.138 0.000 1.678 148 H HN -0.135 nan 8.280 nan 0.000 0.537 149 L N 3.867 125.199 121.223 0.181 0.000 2.272 149 L HA 0.263 4.603 4.340 0.000 0.000 0.284 149 L C -0.384 176.621 176.870 0.224 0.000 1.045 149 L CA -0.349 54.587 54.840 0.160 0.000 0.842 149 L CB 0.164 42.315 42.059 0.153 0.000 1.224 149 L HN 0.418 nan 8.230 nan 0.000 0.430 150 K N 4.920 125.440 120.400 0.201 0.000 2.249 150 K HA 0.443 4.763 4.320 0.000 0.000 0.280 150 K C -1.042 175.665 176.600 0.178 0.000 1.033 150 K CA -0.654 55.763 56.287 0.216 0.000 0.946 150 K CB 0.970 33.566 32.500 0.160 0.000 1.005 150 K HN 0.350 nan 8.250 nan 0.000 0.469 151 L N 1.897 123.220 121.223 0.167 0.000 2.334 151 L HA 0.566 4.906 4.340 0.000 0.000 0.276 151 L C -0.208 176.719 176.870 0.095 0.000 1.014 151 L CA -0.697 54.214 54.840 0.119 0.000 0.815 151 L CB 1.291 43.404 42.059 0.089 0.000 1.268 151 L HN 0.746 nan 8.230 nan 0.000 0.428 152 A N 5.462 128.328 122.820 0.077 0.000 2.359 152 A HA 0.922 5.243 4.320 0.000 0.000 0.303 152 A C -0.501 177.111 177.584 0.046 0.000 1.066 152 A CA -0.475 51.598 52.037 0.061 0.000 0.730 152 A CB 1.523 20.559 19.000 0.060 0.000 1.211 152 A HN 0.769 nan 8.150 nan 0.000 0.439 153 M N 0.123 119.745 119.600 0.037 0.000 2.755 153 M HA 0.709 5.189 4.480 0.000 0.000 0.273 153 M C -1.215 175.101 176.300 0.026 0.000 1.278 153 M CA -0.523 54.794 55.300 0.028 0.000 0.819 153 M CB 1.803 34.417 32.600 0.022 0.000 1.694 153 M HN 0.313 nan 8.290 nan 0.000 0.460 154 T N 1.920 116.488 114.554 0.023 0.000 2.797 154 T HA 0.633 4.983 4.350 0.000 0.000 0.279 154 T C -0.111 174.603 174.700 0.022 0.000 0.991 154 T CA -0.512 61.601 62.100 0.022 0.000 0.979 154 T CB 1.017 69.897 68.868 0.020 0.000 0.943 154 T HN 0.492 nan 8.240 nan 0.000 0.444 155 I N 2.353 122.936 120.570 0.022 0.000 2.441 155 I HA 0.338 4.508 4.170 0.000 0.000 0.287 155 I C 0.924 177.054 176.117 0.023 0.000 1.049 155 I CA -0.658 60.656 61.300 0.024 0.000 1.381 155 I CB 0.802 38.816 38.000 0.023 0.000 1.409 155 I HN 0.677 nan 8.210 nan 0.000 0.523 156 A N 6.329 129.165 122.820 0.026 0.000 2.906 156 A HA 0.644 4.964 4.320 0.000 0.000 0.289 156 A C 0.230 177.825 177.584 0.019 0.000 1.675 156 A CA -0.011 52.040 52.037 0.022 0.000 1.372 156 A CB -0.642 18.373 19.000 0.025 0.000 1.091 156 A HN 0.830 nan 8.150 nan 0.000 0.579 157 A N 2.975 125.805 122.820 0.016 0.000 2.594 157 A HA 0.823 5.143 4.320 0.000 0.000 0.291 157 A C -3.161 174.430 177.584 0.011 0.000 1.105 157 A CA -1.618 50.427 52.037 0.013 0.000 0.694 157 A CB 0.713 19.722 19.000 0.015 0.000 1.291 157 A HN 0.371 nan 8.150 nan 0.000 0.410 158 P HA 0.338 nan 4.420 nan 0.000 0.262 158 P C 1.006 178.311 177.300 0.009 0.000 1.199 158 P CA 2.120 65.225 63.100 0.008 0.000 0.763 158 P CB 0.557 32.261 31.700 0.007 0.000 0.790 159 G N 2.600 111.406 108.800 0.009 0.000 2.234 159 G HA2 -0.274 3.686 3.960 0.000 0.000 0.235 159 G HA3 -0.274 3.686 3.960 0.000 0.000 0.235 159 G C 0.078 174.984 174.900 0.011 0.000 0.997 159 G CA 0.042 45.148 45.100 0.010 0.000 0.623 159 G HN 0.565 nan 8.290 nan 0.000 0.514 160 E N 0.111 120.319 120.200 0.012 0.000 2.273 160 E HA -0.150 4.200 4.350 0.000 0.000 0.177 160 E C -2.272 174.338 176.600 0.016 0.000 1.511 160 E CA 0.582 56.990 56.400 0.014 0.000 0.675 160 E CB -0.980 28.728 29.700 0.013 0.000 1.094 160 E HN 0.572 nan 8.360 nan 0.000 0.348 161 P HA 0.179 nan 4.420 nan 0.000 0.275 161 P C -2.385 174.927 177.300 0.020 0.000 1.228 161 P CA -1.261 61.849 63.100 0.018 0.000 0.786 161 P CB 0.334 32.044 31.700 0.017 0.000 0.927 162 P HA 0.199 nan 4.420 nan 0.000 0.277 162 P C -1.120 176.196 177.300 0.027 0.000 1.240 162 P CA -0.242 62.873 63.100 0.025 0.000 0.798 162 P CB 0.627 32.343 31.700 0.027 0.000 0.979 163 L N 3.414 124.654 121.223 0.028 0.000 2.318 163 L HA 0.427 4.767 4.340 0.000 0.000 0.277 163 L C 0.313 177.206 176.870 0.039 0.000 1.008 163 L CA 0.174 55.032 54.840 0.029 0.000 0.846 163 L CB 0.325 42.396 42.059 0.020 0.000 1.220 163 L HN 0.168 nan 8.230 nan 0.000 0.423 164 N N 1.503 120.232 118.700 0.050 0.000 2.159 164 N HA 0.051 4.791 4.740 0.000 0.000 0.217 164 N C 0.230 175.801 175.510 0.101 0.000 1.223 164 N CA 0.402 53.494 53.050 0.069 0.000 0.896 164 N CB 0.532 39.056 38.487 0.062 0.000 1.064 164 N HN 0.712 nan 8.380 nan 0.000 0.518 165 D N -0.284 120.173 120.400 0.094 0.000 2.339 165 D HA 0.030 4.670 4.640 0.000 0.000 0.217 165 D C 0.254 176.643 176.300 0.148 0.000 1.050 165 D CA -0.085 54.001 54.000 0.145 0.000 0.856 165 D CB 0.124 40.989 40.800 0.108 0.000 0.922 165 D HN -0.058 nan 8.370 nan 0.000 0.518 166 L N 1.061 122.320 121.223 0.060 0.000 2.350 166 L HA 0.479 4.820 4.340 0.000 0.000 0.275 166 L C -0.216 176.686 176.870 0.054 0.000 1.099 166 L CA -0.666 54.120 54.840 -0.090 0.000 0.808 166 L CB 0.517 42.524 42.059 -0.086 0.000 1.149 166 L HN 0.083 nan 8.230 nan 0.000 0.442 167 F N 0.576 120.537 119.950 0.018 0.000 2.711 167 F HA 0.804 5.331 4.527 0.000 0.000 0.313 167 F C -1.107 174.674 175.800 -0.032 0.000 1.141 167 F CA -1.358 56.648 58.000 0.011 0.000 0.941 167 F CB 1.144 40.156 39.000 0.020 0.000 1.349 167 F HN -0.003 nan 8.300 nan 0.000 0.464 168 V N 1.774 121.836 119.914 0.247 0.000 2.448 168 V HA 0.376 4.497 4.120 0.000 0.000 0.295 168 V C -0.532 175.674 176.094 0.187 0.000 1.025 168 V CA -0.754 61.648 62.300 0.170 0.000 0.859 168 V CB 1.490 33.436 31.823 0.205 0.000 0.988 168 V HN 0.786 nan 8.190 nan 0.000 0.431 169 Q N 3.688 123.557 119.800 0.115 0.000 2.314 169 Q HA 0.382 4.722 4.340 0.000 0.000 0.258 169 Q C 0.239 176.438 176.000 0.331 0.000 0.954 169 Q CA -0.122 55.714 55.803 0.055 0.000 0.890 169 Q CB 1.315 30.065 28.738 0.021 0.000 1.210 169 Q HN 0.644 nan 8.270 nan 0.000 0.410 170 L N 1.413 122.830 121.223 0.323 0.000 2.728 170 L HA 0.132 4.472 4.340 0.000 0.000 0.238 170 L C 0.633 177.725 176.870 0.370 0.000 1.143 170 L CA -0.242 54.850 54.840 0.419 0.000 0.937 170 L CB 0.070 42.195 42.059 0.111 0.000 1.225 170 L HN 0.658 nan 8.230 nan 0.000 0.507 171 N N 1.613 120.515 118.700 0.337 0.000 2.429 171 N HA -0.006 4.734 4.740 0.000 0.000 0.271 171 N C 1.032 176.761 175.510 0.365 0.000 1.272 171 N CA 1.343 54.556 53.050 0.271 0.000 0.921 171 N CB 0.814 39.417 38.487 0.193 0.000 1.128 171 N HN 0.409 nan 8.380 nan 0.000 0.481 172 G N 3.915 112.865 108.800 0.251 0.000 2.176 172 G HA2 -0.312 3.648 3.960 0.000 0.000 0.232 172 G HA3 -0.312 3.648 3.960 0.000 0.000 0.232 172 G C 0.560 175.496 174.900 0.059 0.000 0.986 172 G CA 0.199 45.434 45.100 0.226 0.000 0.643 172 G HN 0.606 nan 8.290 nan 0.000 0.522 173 F N 1.977 121.768 119.950 -0.265 0.000 2.095 173 F HA -0.002 4.525 4.527 0.000 0.000 0.298 173 F C 2.648 178.215 175.800 -0.389 0.000 1.104 173 F CA 2.717 60.322 58.000 -0.658 0.000 1.232 173 F CB -0.280 38.341 39.000 -0.632 0.000 0.987 173 F HN 0.237 nan 8.300 nan 0.000 0.475 174 S N 0.228 115.941 115.700 0.022 0.000 2.356 174 S HA -0.212 4.258 4.470 0.000 0.000 0.223 174 S C 1.919 176.426 174.600 -0.155 0.000 1.032 174 S CA 1.723 59.909 58.200 -0.023 0.000 1.005 174 S CB -0.487 62.724 63.200 0.018 0.000 0.867 174 S HN 0.467 nan 8.310 nan 0.000 0.449 175 N N 1.493 120.109 118.700 -0.141 0.000 2.188 175 N HA 0.042 4.782 4.740 0.000 0.000 0.184 175 N C 1.781 176.968 175.510 -0.538 0.000 1.018 175 N CA 1.229 54.148 53.050 -0.220 0.000 0.858 175 N CB -0.702 37.763 38.487 -0.036 0.000 0.989 175 N HN 0.483 nan 8.380 nan 0.000 0.426 176 A N 0.669 123.185 122.820 -0.506 0.000 1.930 176 A HA -0.040 4.280 4.320 0.000 0.000 0.217 176 A C 2.168 179.436 177.584 -0.528 0.000 1.175 176 A CA 0.746 52.421 52.037 -0.604 0.000 0.627 176 A CB -0.508 18.320 19.000 -0.286 0.000 0.815 176 A HN 0.206 nan 8.150 nan 0.000 0.443 177 L N 0.377 121.278 121.223 -0.536 0.000 2.093 177 L HA -0.092 4.248 4.340 0.000 0.000 0.208 177 L C 1.720 178.424 176.870 -0.276 0.000 1.085 177 L CA 1.865 56.449 54.840 -0.426 0.000 0.755 177 L CB -0.821 40.967 42.059 -0.451 0.000 0.904 177 L HN 0.300 nan 8.230 nan 0.000 0.435 178 N N -0.082 118.458 118.700 -0.268 0.000 2.149 178 N HA -0.221 4.519 4.740 0.000 0.000 0.188 178 N C 1.986 177.370 175.510 -0.211 0.000 1.019 178 N CA 1.195 54.125 53.050 -0.200 0.000 0.857 178 N CB -0.345 38.036 38.487 -0.176 0.000 0.997 178 N HN 0.238 nan 8.380 nan 0.000 0.426 179 R N 0.729 121.032 120.500 -0.328 0.000 2.092 179 R HA 0.074 4.414 4.340 0.000 0.000 0.231 179 R C 1.808 178.007 176.300 -0.168 0.000 1.119 179 R CA 0.716 56.650 56.100 -0.278 0.000 0.970 179 R CB -0.769 29.235 30.300 -0.492 0.000 0.864 179 R HN 0.079 nan 8.270 nan 0.000 0.440 180 L N 0.205 121.319 121.223 -0.182 0.000 2.083 180 L HA -0.024 4.316 4.340 0.000 0.000 0.209 180 L C 2.085 178.909 176.870 -0.077 0.000 1.083 180 L CA 1.533 56.306 54.840 -0.111 0.000 0.752 180 L CB -0.441 41.545 42.059 -0.121 0.000 0.899 180 L HN 0.219 nan 8.230 nan 0.000 0.433 181 I N -1.123 119.393 120.570 -0.089 0.000 2.179 181 I HA -0.301 3.869 4.170 0.000 0.000 0.242 181 I C 2.534 178.623 176.117 -0.047 0.000 1.088 181 I CA 1.226 62.491 61.300 -0.059 0.000 1.357 181 I CB -0.555 37.408 38.000 -0.061 0.000 1.051 181 I HN 0.220 nan 8.210 nan 0.000 0.409 182 A N 0.639 123.424 122.820 -0.058 0.000 1.933 182 A HA -0.132 4.188 4.320 0.000 0.000 0.218 182 A C 2.269 179.837 177.584 -0.026 0.000 1.175 182 A CA 1.390 53.403 52.037 -0.040 0.000 0.628 182 A CB -0.778 18.195 19.000 -0.045 0.000 0.814 182 A HN 0.405 nan 8.150 nan 0.000 0.444 183 L N -1.017 120.188 121.223 -0.030 0.000 2.291 183 L HA -0.142 4.199 4.340 0.000 0.000 0.214 183 L C 2.758 179.624 176.870 -0.008 0.000 1.120 183 L CA 0.790 55.621 54.840 -0.015 0.000 0.799 183 L CB -0.316 41.734 42.059 -0.015 0.000 0.925 183 L HN 0.474 nan 8.230 nan 0.000 0.446 184 Q N 0.066 119.859 119.800 -0.011 0.000 2.119 184 Q HA -0.194 4.146 4.340 0.000 0.000 0.201 184 Q C 2.059 178.058 176.000 -0.003 0.000 0.972 184 Q CA 1.278 57.079 55.803 -0.004 0.000 0.847 184 Q CB 0.121 28.856 28.738 -0.006 0.000 0.903 184 Q HN 0.470 nan 8.270 nan 0.000 0.433 185 K N 0.357 120.753 120.400 -0.007 0.000 2.217 185 K HA -0.118 4.202 4.320 0.000 0.000 0.202 185 K C 1.813 178.412 176.600 -0.002 0.000 1.051 185 K CA 0.936 57.221 56.287 -0.005 0.000 0.952 185 K CB 0.122 32.618 32.500 -0.008 0.000 0.736 185 K HN 0.220 nan 8.250 nan 0.000 0.453 186 E N 0.335 120.533 120.200 -0.002 0.000 2.046 186 E HA -0.041 4.309 4.350 0.000 0.000 0.190 186 E C 1.168 177.769 176.600 0.003 0.000 0.982 186 E CA 0.676 57.076 56.400 0.001 0.000 0.800 186 E CB 0.059 29.759 29.700 0.001 0.000 0.756 186 E HN 0.275 nan 8.360 nan 0.000 0.449 187 G N 0.000 108.803 108.800 0.004 0.000 5.446 187 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 187 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 187 G CA 0.000 45.104 45.100 0.007 0.000 0.502 187 G HN 0.000 nan 8.290 nan 0.000 0.925