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 3k7i_1_B DATA FIRST_RESID 41 DATA SEQUENCE PRKLVPLAYK QFSPNVPEKT LGASGRYEGK IARSSERFKE LTPNYNPDII DATA SEQUENCE FKDEENTGAD RLMTQRCKDR LNSLAISVMN QWPGVKLRVT KGWDEDGHHS DATA SEQUENCE EESLHYEGRA VDITTSDRDR NKYGLLARLA VEAGFDWVYY ESKAHVHCSV DATA SEQUENCE KSEHSAA 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 41 P HA 0.000 nan 4.420 nan 0.000 0.216 41 P C 0.000 177.292 177.300 -0.014 0.000 1.155 41 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 41 P CB 0.000 31.689 31.700 -0.018 0.000 0.726 42 R N 0.658 121.150 120.500 -0.014 0.000 2.404 42 R HA 0.538 4.874 4.340 -0.007 0.000 0.291 42 R C 0.330 176.621 176.300 -0.016 0.000 1.025 42 R CA -0.669 55.424 56.100 -0.012 0.000 0.991 42 R CB 0.856 31.151 30.300 -0.009 0.000 1.053 42 R HN 0.415 nan 8.270 nan 0.000 0.479 43 K N 2.865 123.258 120.400 -0.012 0.000 2.451 43 K HA 0.057 4.373 4.320 -0.007 0.000 0.280 43 K C -0.706 175.886 176.600 -0.013 0.000 1.020 43 K CA 0.034 56.313 56.287 -0.013 0.000 1.008 43 K CB 0.368 32.863 32.500 -0.008 0.000 0.917 43 K HN 0.474 nan 8.250 nan 0.000 0.478 44 L N 5.447 126.658 121.223 -0.019 0.000 2.260 44 L HA 0.246 4.582 4.340 -0.007 0.000 0.289 44 L C -0.667 176.200 176.870 -0.005 0.000 1.057 44 L CA -0.971 53.858 54.840 -0.018 0.000 0.811 44 L CB 1.448 43.484 42.059 -0.039 0.000 1.184 44 L HN 0.382 nan 8.230 nan 0.000 0.429 45 V N 5.735 125.652 119.914 0.004 0.000 2.370 45 V HA 0.319 4.435 4.120 -0.007 0.000 0.279 45 V C -1.792 174.319 176.094 0.029 0.000 1.029 45 V CA -1.661 60.648 62.300 0.016 0.000 0.870 45 V CB 1.292 33.123 31.823 0.013 0.000 0.984 45 V HN 0.598 nan 8.190 nan 0.000 0.451 46 P HA 0.161 nan 4.420 nan 0.000 0.269 46 P C -0.559 176.792 177.300 0.084 0.000 1.215 46 P CA -0.432 62.709 63.100 0.068 0.000 0.780 46 P CB 0.917 32.674 31.700 0.095 0.000 0.898 47 L N 1.494 122.778 121.223 0.101 0.000 2.439 47 L HA 0.314 4.650 4.340 -0.007 0.000 0.269 47 L C 1.104 178.140 176.870 0.278 0.000 1.179 47 L CA 0.240 55.170 54.840 0.149 0.000 0.828 47 L CB -0.189 41.961 42.059 0.151 0.000 1.106 47 L HN 0.465 nan 8.230 nan 0.000 0.467 48 A N 2.261 125.196 122.820 0.192 0.000 2.271 48 A HA 0.301 4.616 4.320 -0.007 0.000 0.288 48 A C -0.809 176.801 177.584 0.043 0.000 1.094 48 A CA -0.428 51.700 52.037 0.152 0.000 0.828 48 A CB -0.018 19.011 19.000 0.050 0.000 1.091 48 A HN 0.549 nan 8.150 nan 0.000 0.493 49 Y N 1.294 121.336 120.300 -0.429 0.000 2.805 49 Y HA 0.110 4.657 4.550 -0.005 0.000 0.331 49 Y C 0.986 176.678 175.900 -0.348 0.000 1.241 49 Y CA 0.966 58.559 58.100 -0.845 0.000 1.546 49 Y CB 0.147 38.222 38.460 -0.641 0.000 1.248 49 Y HN 0.833 nan 8.280 nan 0.000 0.559 50 K N 1.859 121.921 120.400 -0.562 0.000 3.548 50 K HA -0.304 4.012 4.320 -0.007 0.000 0.296 50 K C 0.130 176.805 176.600 0.124 0.000 1.324 50 K CA 1.266 57.400 56.287 -0.256 0.000 0.976 50 K CB -1.225 31.019 32.500 -0.426 0.000 1.294 50 K HN 0.935 nan 8.250 nan 0.000 0.464 51 Q N 0.298 120.124 119.800 0.043 0.000 2.373 51 Q HA 0.365 4.701 4.340 -0.007 0.000 0.255 51 Q C -0.359 175.723 176.000 0.137 0.000 0.980 51 Q CA -0.218 55.576 55.803 -0.014 0.000 0.882 51 Q CB 0.420 29.139 28.738 -0.031 0.000 1.249 51 Q HN 0.147 nan 8.270 nan 0.000 0.438 52 F N -0.254 119.683 119.950 -0.022 0.000 2.576 52 F HA 0.701 5.224 4.527 -0.008 0.000 0.313 52 F C -0.777 174.912 175.800 -0.184 0.000 1.078 52 F CA -1.095 56.756 58.000 -0.248 0.000 0.921 52 F CB 1.904 40.556 39.000 -0.580 0.000 1.232 52 F HN 0.333 nan 8.300 nan 0.000 0.459 53 S N 3.087 118.731 115.700 -0.094 0.000 2.614 53 S HA 0.640 5.106 4.470 -0.007 0.000 0.288 53 S C -2.951 171.689 174.600 0.066 0.000 1.137 53 S CA -1.555 56.647 58.200 0.004 0.000 0.992 53 S CB 1.707 64.904 63.200 -0.006 0.000 1.026 53 S HN 0.559 nan 8.310 nan 0.000 0.486 54 P HA 0.168 nan 4.420 nan 0.000 0.271 54 P C -0.270 177.229 177.300 0.331 0.000 1.233 54 P CA -0.318 62.914 63.100 0.221 0.000 0.789 54 P CB 0.232 32.068 31.700 0.227 0.000 0.951 55 N N 0.176 118.992 118.700 0.194 0.000 2.482 55 N HA 0.054 4.790 4.740 -0.007 0.000 0.220 55 N C 0.063 175.810 175.510 0.394 0.000 1.255 55 N CA -0.255 52.872 53.050 0.130 0.000 0.850 55 N CB -1.160 37.290 38.487 -0.062 0.000 1.127 55 N HN 0.189 nan 8.380 nan 0.000 0.475 56 V N -5.147 115.106 119.914 0.565 0.000 3.126 56 V HA 0.752 4.867 4.120 -0.007 0.000 0.314 56 V C -2.838 173.452 176.094 0.326 0.000 1.138 56 V CA -2.869 59.668 62.300 0.395 0.000 1.034 56 V CB 1.450 33.396 31.823 0.204 0.000 1.075 56 V HN -0.189 nan 8.190 nan 0.000 0.442 57 P HA 0.149 nan 4.420 nan 0.000 0.269 57 P C 0.733 177.645 177.300 -0.647 0.000 1.209 57 P CA 0.197 63.096 63.100 -0.335 0.000 0.776 57 P CB 0.587 32.139 31.700 -0.247 0.000 0.876 58 E N 2.552 121.920 120.200 -1.387 0.000 2.097 58 E HA -0.239 4.107 4.350 -0.007 0.000 0.196 58 E C 0.292 176.452 176.600 -0.733 0.000 1.000 58 E CA 1.415 56.723 56.400 -1.820 0.000 0.804 58 E CB -0.040 28.476 29.700 -1.973 0.000 0.740 58 E HN 0.351 nan 8.360 nan 0.000 0.454 59 K N 1.191 121.301 120.400 -0.484 0.000 2.827 59 K HA 0.075 4.390 4.320 -0.007 0.000 0.222 59 K C -0.435 176.074 176.600 -0.151 0.000 1.114 59 K CA 0.039 56.184 56.287 -0.238 0.000 1.206 59 K CB 0.730 33.134 32.500 -0.161 0.000 1.035 59 K HN 0.171 nan 8.250 nan 0.000 0.464 60 T N -3.403 111.058 114.554 -0.155 0.000 2.952 60 T HA 0.313 4.658 4.350 -0.007 0.000 0.286 60 T C 1.229 175.907 174.700 -0.037 0.000 1.024 60 T CA -0.913 61.143 62.100 -0.074 0.000 1.029 60 T CB 1.210 70.045 68.868 -0.055 0.000 1.094 60 T HN 0.003 nan 8.240 nan 0.000 0.515 61 L N 0.834 122.050 121.223 -0.011 0.000 2.275 61 L HA 0.110 4.446 4.340 -0.007 0.000 0.215 61 L C 2.732 179.614 176.870 0.021 0.000 1.119 61 L CA 1.248 56.090 54.840 0.005 0.000 0.790 61 L CB -0.762 41.301 42.059 0.008 0.000 0.919 61 L HN 1.022 nan 8.230 nan 0.000 0.443 62 G N -0.759 108.059 108.800 0.030 0.000 2.598 62 G HA2 0.156 4.112 3.960 -0.007 0.000 0.215 62 G HA3 0.156 4.112 3.960 -0.007 0.000 0.215 62 G C 0.938 175.892 174.900 0.089 0.000 1.131 62 G CA 0.784 45.919 45.100 0.057 0.000 0.785 62 G HN 0.460 nan 8.290 nan 0.000 0.539 63 A N -0.221 122.641 122.820 0.070 0.000 3.044 63 A HA 0.649 4.965 4.320 -0.007 0.000 0.200 63 A C 1.621 179.249 177.584 0.073 0.000 1.557 63 A CA 0.699 52.806 52.037 0.116 0.000 1.647 63 A CB -0.265 18.772 19.000 0.062 0.000 1.580 63 A HN 0.050 nan 8.150 nan 0.000 0.503 64 S N -0.032 115.676 115.700 0.014 0.000 2.577 64 S HA 0.446 4.912 4.470 -0.007 0.000 0.219 64 S C 0.920 175.519 174.600 -0.001 0.000 0.962 64 S CA 0.658 58.877 58.200 0.031 0.000 0.921 64 S CB -0.536 62.700 63.200 0.060 0.000 0.789 64 S HN 1.864 nan 8.310 nan 0.000 0.497 65 G N 2.493 111.278 108.800 -0.025 0.000 2.697 65 G HA2 -0.234 3.722 3.960 -0.007 0.000 0.240 65 G HA3 -0.234 3.722 3.960 -0.007 0.000 0.240 65 G C -0.649 174.248 174.900 -0.005 0.000 1.346 65 G CA -0.816 44.277 45.100 -0.012 0.000 0.887 65 G HN 0.327 nan 8.290 nan 0.000 0.569 66 R N -0.830 119.682 120.500 0.021 0.000 2.641 66 R HA 0.330 4.666 4.340 -0.007 0.000 0.269 66 R C 0.204 176.567 176.300 0.106 0.000 1.074 66 R CA -0.657 55.473 56.100 0.050 0.000 1.133 66 R CB -0.078 30.248 30.300 0.043 0.000 1.029 66 R HN 0.572 nan 8.270 nan 0.000 0.488 67 Y N 1.291 121.591 120.300 0.000 0.000 2.465 67 Y HA -0.031 4.515 4.550 -0.007 0.000 0.331 67 Y C 0.605 176.530 175.900 0.043 0.000 1.102 67 Y CA 0.444 58.563 58.100 0.032 0.000 1.358 67 Y CB 0.550 39.034 38.460 0.040 0.000 1.213 67 Y HN 0.624 nan 8.280 nan 0.000 0.525 68 E N 3.862 123.817 120.200 -0.408 0.000 2.548 68 E HA 0.334 4.680 4.350 -0.007 0.000 0.206 68 E C 0.232 176.536 176.600 -0.493 0.000 1.005 68 E CA 0.273 56.476 56.400 -0.329 0.000 0.951 68 E CB 0.258 29.877 29.700 -0.135 0.000 1.035 68 E HN 0.957 nan 8.360 nan 0.000 0.470 69 G N 2.002 110.130 108.800 -1.121 0.000 2.675 69 G HA2 -0.194 3.761 3.960 -0.007 0.000 0.686 69 G HA3 -0.194 3.761 3.960 -0.007 0.000 0.686 69 G C -0.752 173.970 174.900 -0.296 0.000 1.215 69 G CA -1.028 43.658 45.100 -0.689 0.000 0.777 69 G HN 0.011 nan 8.290 nan 0.000 0.638 70 K N -0.081 120.343 120.400 0.039 0.000 2.485 70 K HA 0.244 4.560 4.320 -0.007 0.000 0.277 70 K C 0.538 177.246 176.600 0.180 0.000 0.990 70 K CA 0.366 56.778 56.287 0.208 0.000 0.994 70 K CB 0.650 33.223 32.500 0.122 0.000 0.906 70 K HN 0.401 nan 8.250 nan 0.000 0.488 71 I N 2.374 123.141 120.570 0.328 0.000 2.339 71 I HA 0.228 4.394 4.170 -0.007 0.000 0.290 71 I C 0.078 176.515 176.117 0.532 0.000 0.994 71 I CA -0.491 61.008 61.300 0.331 0.000 1.191 71 I CB 1.660 39.794 38.000 0.223 0.000 1.343 71 I HN 0.630 nan 8.210 nan 0.000 0.458 72 A N 6.093 129.125 122.820 0.354 0.000 2.299 72 A HA 0.547 4.863 4.320 -0.007 0.000 0.332 72 A C 1.047 178.782 177.584 0.252 0.000 1.131 72 A CA -0.614 51.618 52.037 0.326 0.000 0.844 72 A CB 0.974 20.049 19.000 0.127 0.000 1.251 72 A HN 0.807 nan 8.150 nan 0.000 0.486 73 R N 0.277 120.833 120.500 0.094 0.000 2.127 73 R HA -0.140 4.196 4.340 -0.007 0.000 0.238 73 R C 1.908 177.987 176.300 -0.368 0.000 1.134 73 R CA 1.882 57.707 56.100 -0.458 0.000 0.975 73 R CB -0.149 29.919 30.300 -0.387 0.000 0.865 73 R HN 0.836 nan 8.270 nan 0.000 0.447 74 S N -0.198 115.435 115.700 -0.112 0.000 2.558 74 S HA -0.000 4.466 4.470 -0.007 0.000 0.217 74 S C 0.854 175.463 174.600 0.014 0.000 0.975 74 S CA -0.134 58.035 58.200 -0.051 0.000 0.912 74 S CB 0.101 63.283 63.200 -0.029 0.000 0.776 74 S HN 0.208 nan 8.310 nan 0.000 0.526 75 S N 0.915 116.650 115.700 0.059 0.000 2.601 75 S HA 0.355 4.821 4.470 -0.007 0.000 0.271 75 S C 0.899 175.562 174.600 0.105 0.000 1.305 75 S CA -0.653 57.595 58.200 0.080 0.000 1.022 75 S CB 0.832 64.091 63.200 0.097 0.000 0.940 75 S HN 0.158 nan 8.310 nan 0.000 0.525 76 E N 1.578 121.817 120.200 0.065 0.000 2.118 76 E HA -0.135 4.210 4.350 -0.007 0.000 0.195 76 E C 1.880 178.515 176.600 0.057 0.000 0.992 76 E CA 1.210 57.642 56.400 0.054 0.000 0.804 76 E CB -0.218 29.493 29.700 0.019 0.000 0.741 76 E HN 0.681 nan 8.360 nan 0.000 0.458 77 R N -0.348 120.182 120.500 0.049 0.000 2.316 77 R HA -0.052 4.284 4.340 -0.007 0.000 0.202 77 R C 1.935 178.253 176.300 0.030 0.000 1.029 77 R CA 0.026 56.138 56.100 0.020 0.000 1.018 77 R CB -0.293 30.007 30.300 -0.001 0.000 0.888 77 R HN 0.085 nan 8.270 nan 0.000 0.471 78 F N 2.037 121.946 119.950 -0.068 0.000 2.250 78 F HA -0.205 4.318 4.527 -0.007 0.000 0.301 78 F C 1.382 177.102 175.800 -0.133 0.000 1.077 78 F CA 1.519 59.442 58.000 -0.127 0.000 1.348 78 F CB 0.094 39.058 39.000 -0.059 0.000 1.040 78 F HN -0.167 nan 8.300 nan 0.000 0.509 79 K N 0.008 120.327 120.400 -0.136 0.000 2.442 79 K HA -0.116 4.199 4.320 -0.007 0.000 0.198 79 K C 1.624 178.097 176.600 -0.211 0.000 1.042 79 K CA 0.796 56.962 56.287 -0.200 0.000 0.958 79 K CB -0.163 32.295 32.500 -0.068 0.000 0.766 79 K HN 0.318 nan 8.250 nan 0.000 0.474 80 E N 0.646 120.731 120.200 -0.191 0.000 2.338 80 E HA -0.051 4.295 4.350 -0.007 0.000 0.197 80 E C 0.487 176.942 176.600 -0.242 0.000 1.007 80 E CA 0.637 56.944 56.400 -0.155 0.000 0.849 80 E CB 0.066 29.713 29.700 -0.087 0.000 0.774 80 E HN 0.322 nan 8.360 nan 0.000 0.506 81 L N 0.551 121.526 121.223 -0.413 0.000 2.307 81 L HA 0.322 4.658 4.340 -0.007 0.000 0.282 81 L C 0.380 177.005 176.870 -0.408 0.000 1.051 81 L CA -0.308 54.255 54.840 -0.461 0.000 0.804 81 L CB 1.725 43.356 42.059 -0.713 0.000 1.197 81 L HN -0.217 nan 8.230 nan 0.000 0.431 82 T N 2.999 117.397 114.554 -0.259 0.000 2.876 82 T HA 0.562 4.908 4.350 -0.007 0.000 0.289 82 T C -2.752 171.874 174.700 -0.122 0.000 1.014 82 T CA -1.843 60.152 62.100 -0.175 0.000 0.986 82 T CB 2.053 70.852 68.868 -0.115 0.000 1.021 82 T HN 0.222 nan 8.240 nan 0.000 0.458 83 P HA 0.304 nan 4.420 nan 0.000 0.287 83 P C -0.942 176.334 177.300 -0.039 0.000 1.281 83 P CA -0.570 62.503 63.100 -0.045 0.000 0.781 83 P CB 0.368 32.120 31.700 0.087 0.000 0.903 84 N N 2.769 121.364 118.700 -0.175 0.000 2.420 84 N HA 0.108 4.844 4.740 -0.007 0.000 0.249 84 N C -0.998 174.328 175.510 -0.307 0.000 1.033 84 N CA -0.168 52.813 53.050 -0.116 0.000 0.944 84 N CB 0.042 38.541 38.487 0.020 0.000 1.113 84 N HN 0.302 nan 8.380 nan 0.000 0.502 85 Y N 1.840 122.124 120.300 -0.026 0.000 2.736 85 Y HA 0.233 4.779 4.550 -0.007 0.000 0.293 85 Y C 0.565 176.517 175.900 0.086 0.000 1.062 85 Y CA -0.750 57.352 58.100 0.004 0.000 1.247 85 Y CB -0.127 38.323 38.460 -0.017 0.000 1.200 85 Y HN 0.486 nan 8.280 nan 0.000 0.552 86 N N 2.215 121.045 118.700 0.216 0.000 2.434 86 N HA -0.018 4.718 4.740 -0.007 0.000 0.268 86 N C -1.930 173.698 175.510 0.197 0.000 1.256 86 N CA -1.104 52.059 53.050 0.188 0.000 0.914 86 N CB 1.282 39.871 38.487 0.171 0.000 1.088 86 N HN 0.096 nan 8.380 nan 0.000 0.478 87 P HA -0.003 nan 4.420 nan 0.000 0.230 87 P C -0.133 177.232 177.300 0.108 0.000 1.158 87 P CA 0.912 64.095 63.100 0.139 0.000 0.769 87 P CB 0.354 32.117 31.700 0.104 0.000 0.807 88 D N -0.788 119.667 120.400 0.092 0.000 2.342 88 D HA 0.170 4.806 4.640 -0.007 0.000 0.221 88 D C 0.499 176.820 176.300 0.036 0.000 1.101 88 D CA 0.278 54.315 54.000 0.062 0.000 0.837 88 D CB 0.281 41.113 40.800 0.054 0.000 0.938 88 D HN 0.256 nan 8.370 nan 0.000 0.508 89 I N 1.391 121.986 120.570 0.042 0.000 2.498 89 I HA 0.212 4.377 4.170 -0.007 0.000 0.290 89 I C -0.350 175.695 176.117 -0.120 0.000 1.032 89 I CA -0.899 60.342 61.300 -0.099 0.000 1.073 89 I CB 2.469 40.353 38.000 -0.193 0.000 1.251 89 I HN -0.342 nan 8.210 nan 0.000 0.426 90 I N 5.708 126.154 120.570 -0.208 0.000 2.365 90 I HA 0.292 4.458 4.170 -0.007 0.000 0.291 90 I C -0.467 175.461 176.117 -0.315 0.000 1.004 90 I CA -0.214 61.013 61.300 -0.122 0.000 1.311 90 I CB 0.369 38.325 38.000 -0.072 0.000 1.401 90 I HN 0.328 nan 8.210 nan 0.000 0.491 91 F N 5.118 125.060 119.950 -0.014 0.000 2.426 91 F HA 0.342 4.865 4.527 -0.006 0.000 0.348 91 F C 1.411 177.207 175.800 -0.006 0.000 1.124 91 F CA -0.659 57.331 58.000 -0.018 0.000 1.008 91 F CB 1.673 40.647 39.000 -0.044 0.000 1.139 91 F HN 0.474 nan 8.300 nan 0.000 0.452 92 K N 1.404 121.875 120.400 0.119 0.000 2.057 92 K HA -0.211 4.105 4.320 -0.007 0.000 0.207 92 K C 0.266 176.920 176.600 0.090 0.000 1.049 92 K CA 1.751 58.082 56.287 0.073 0.000 0.931 92 K CB -0.080 32.438 32.500 0.030 0.000 0.714 92 K HN 0.758 nan 8.250 nan 0.000 0.440 93 D N 0.663 121.134 120.400 0.118 0.000 2.697 93 D HA -0.166 4.470 4.640 -0.007 0.000 0.238 93 D C 0.606 176.939 176.300 0.055 0.000 1.152 93 D CA 1.118 55.174 54.000 0.093 0.000 0.666 93 D CB -0.872 39.982 40.800 0.090 0.000 1.037 93 D HN 0.697 nan 8.370 nan 0.000 0.423 94 E N -0.449 119.773 120.200 0.037 0.000 2.204 94 E HA -0.220 4.126 4.350 -0.007 0.000 0.195 94 E C 1.098 177.704 176.600 0.009 0.000 0.990 94 E CA 0.904 57.311 56.400 0.013 0.000 0.821 94 E CB -0.055 29.637 29.700 -0.013 0.000 0.750 94 E HN 0.431 nan 8.360 nan 0.000 0.477 95 E N 0.931 121.140 120.200 0.016 0.000 2.482 95 E HA -0.085 4.261 4.350 -0.007 0.000 0.196 95 E C 0.204 176.816 176.600 0.021 0.000 1.047 95 E CA 0.347 56.755 56.400 0.014 0.000 0.869 95 E CB -0.316 29.392 29.700 0.012 0.000 0.836 95 E HN 0.289 nan 8.360 nan 0.000 0.520 96 N N 0.511 119.229 118.700 0.031 0.000 2.735 96 N HA -0.167 4.569 4.740 -0.007 0.000 0.248 96 N C 0.310 175.845 175.510 0.041 0.000 1.083 96 N CA 1.234 54.306 53.050 0.037 0.000 0.703 96 N CB -1.372 37.133 38.487 0.029 0.000 1.005 96 N HN 0.306 nan 8.380 nan 0.000 0.550 97 T N -5.097 109.485 114.554 0.048 0.000 3.004 97 T HA 0.466 4.812 4.350 -0.007 0.000 0.266 97 T C 1.483 176.237 174.700 0.091 0.000 0.986 97 T CA 0.736 62.871 62.100 0.059 0.000 0.902 97 T CB 0.534 69.425 68.868 0.039 0.000 1.118 97 T HN 0.964 nan 8.240 nan 0.000 0.522 98 G N 1.298 110.145 108.800 0.077 0.000 2.184 98 G HA2 -0.248 3.707 3.960 -0.007 0.000 0.264 98 G HA3 -0.248 3.707 3.960 -0.007 0.000 0.264 98 G C 1.255 176.219 174.900 0.107 0.000 0.975 98 G CA 0.361 45.498 45.100 0.061 0.000 0.642 98 G HN 1.122 nan 8.290 nan 0.000 0.536 99 A N 0.331 123.255 122.820 0.174 0.000 1.940 99 A HA 0.012 4.328 4.320 -0.007 0.000 0.219 99 A C 1.983 179.759 177.584 0.320 0.000 1.176 99 A CA 2.302 54.538 52.037 0.333 0.000 0.631 99 A CB -0.389 18.695 19.000 0.139 0.000 0.814 99 A HN 0.409 nan 8.150 nan 0.000 0.446 100 D N -0.467 120.051 120.400 0.197 0.000 2.221 100 D HA -0.127 4.509 4.640 -0.007 0.000 0.204 100 D C 2.023 178.421 176.300 0.164 0.000 0.982 100 D CA 1.021 55.168 54.000 0.245 0.000 0.857 100 D CB -0.259 40.724 40.800 0.306 0.000 0.934 100 D HN 0.516 nan 8.370 nan 0.000 0.475 101 R N -0.469 119.939 120.500 -0.152 0.000 2.240 101 R HA 0.153 4.488 4.340 -0.007 0.000 0.203 101 R C 0.472 176.679 176.300 -0.155 0.000 1.011 101 R CA 0.042 55.847 56.100 -0.492 0.000 1.007 101 R CB 0.236 30.035 30.300 -0.835 0.000 0.911 101 R HN 0.120 nan 8.270 nan 0.000 0.468 102 L N 2.766 124.005 121.223 0.025 0.000 2.278 102 L HA 0.348 4.684 4.340 -0.007 0.000 0.287 102 L C 0.035 176.877 176.870 -0.047 0.000 1.072 102 L CA -0.098 54.727 54.840 -0.025 0.000 0.819 102 L CB 0.889 42.955 42.059 0.011 0.000 1.176 102 L HN 0.086 nan 8.230 nan 0.000 0.435 103 M N 1.036 120.575 119.600 -0.102 0.000 2.644 103 M HA 0.524 5.000 4.480 -0.007 0.000 0.273 103 M C -0.291 175.945 176.300 -0.107 0.000 1.253 103 M CA -0.867 54.395 55.300 -0.064 0.000 0.852 103 M CB 1.983 34.607 32.600 0.040 0.000 1.708 103 M HN 0.360 nan 8.290 nan 0.000 0.471 104 T N -1.373 113.130 114.554 -0.085 0.000 2.802 104 T HA 0.130 4.476 4.350 -0.007 0.000 0.305 104 T C 0.744 175.400 174.700 -0.075 0.000 1.053 104 T CA 0.182 62.227 62.100 -0.092 0.000 1.058 104 T CB 1.059 69.882 68.868 -0.074 0.000 0.988 104 T HN 0.859 nan 8.240 nan 0.000 0.539 105 Q N 0.467 120.217 119.800 -0.084 0.000 2.096 105 Q HA -0.124 4.212 4.340 -0.007 0.000 0.204 105 Q C 2.454 178.408 176.000 -0.076 0.000 0.982 105 Q CA 1.870 57.629 55.803 -0.073 0.000 0.850 105 Q CB -0.348 28.345 28.738 -0.075 0.000 0.901 105 Q HN 0.798 nan 8.270 nan 0.000 0.422 106 R N -1.030 119.418 120.500 -0.086 0.000 2.081 106 R HA -0.132 4.204 4.340 -0.007 0.000 0.235 106 R C 2.441 178.664 176.300 -0.128 0.000 1.131 106 R CA 1.463 57.499 56.100 -0.106 0.000 0.960 106 R CB -0.855 29.384 30.300 -0.101 0.000 0.856 106 R HN 0.487 nan 8.270 nan 0.000 0.436 107 C N 1.030 120.286 119.300 -0.074 0.000 2.432 107 C HA -0.095 4.361 4.460 -0.007 0.000 0.277 107 C C 2.698 177.673 174.990 -0.026 0.000 1.249 107 C CA 1.297 60.299 59.018 -0.026 0.000 1.725 107 C CB -0.784 26.993 27.740 0.062 0.000 2.028 107 C HN 0.567 nan 8.230 nan 0.000 0.477 108 K N 0.158 120.551 120.400 -0.012 0.000 2.044 108 K HA -0.202 4.114 4.320 -0.007 0.000 0.210 108 K C 1.606 178.189 176.600 -0.029 0.000 1.049 108 K CA 2.375 58.667 56.287 0.009 0.000 0.927 108 K CB -0.342 32.157 32.500 -0.002 0.000 0.713 108 K HN 0.488 nan 8.250 nan 0.000 0.443 109 D N 0.158 120.511 120.400 -0.078 0.000 2.117 109 D HA -0.127 4.509 4.640 -0.007 0.000 0.197 109 D C 2.127 178.334 176.300 -0.155 0.000 0.987 109 D CA 0.888 54.831 54.000 -0.096 0.000 0.829 109 D CB -0.060 40.680 40.800 -0.101 0.000 0.961 109 D HN 0.167 nan 8.370 nan 0.000 0.460 110 R N 0.294 120.613 120.500 -0.303 0.000 2.092 110 R HA -0.038 4.298 4.340 -0.007 0.000 0.231 110 R C 2.317 178.417 176.300 -0.333 0.000 1.119 110 R CA 0.195 55.971 56.100 -0.539 0.000 0.970 110 R CB -1.112 28.427 30.300 -1.267 0.000 0.864 110 R HN 0.225 nan 8.270 nan 0.000 0.440 111 L N 1.742 122.897 121.223 -0.113 0.000 2.083 111 L HA -0.119 4.217 4.340 -0.007 0.000 0.209 111 L C 1.515 178.442 176.870 0.094 0.000 1.083 111 L CA 1.674 56.625 54.840 0.185 0.000 0.752 111 L CB -0.512 41.685 42.059 0.230 0.000 0.899 111 L HN 0.077 nan 8.230 nan 0.000 0.433 112 N N -1.349 117.374 118.700 0.037 0.000 2.188 112 N HA -0.146 4.590 4.740 -0.007 0.000 0.184 112 N C 2.055 177.578 175.510 0.022 0.000 1.018 112 N CA 1.271 54.343 53.050 0.037 0.000 0.858 112 N CB -0.359 38.144 38.487 0.027 0.000 0.989 112 N HN 0.371 nan 8.380 nan 0.000 0.426 113 S N 0.619 116.317 115.700 -0.005 0.000 2.356 113 S HA -0.064 4.402 4.470 -0.007 0.000 0.223 113 S C 1.831 176.449 174.600 0.029 0.000 1.032 113 S CA 0.629 58.826 58.200 -0.004 0.000 1.005 113 S CB -0.335 62.842 63.200 -0.038 0.000 0.867 113 S HN 0.218 nan 8.310 nan 0.000 0.449 114 L N 1.990 123.256 121.223 0.071 0.000 2.083 114 L HA 0.118 4.453 4.340 -0.007 0.000 0.209 114 L C 2.487 179.405 176.870 0.080 0.000 1.083 114 L CA 2.029 56.936 54.840 0.112 0.000 0.752 114 L CB -1.303 40.894 42.059 0.230 0.000 0.899 114 L HN 0.350 nan 8.230 nan 0.000 0.433 115 A N -0.324 122.537 122.820 0.067 0.000 1.940 115 A HA -0.203 4.112 4.320 -0.007 0.000 0.219 115 A C 2.266 179.878 177.584 0.047 0.000 1.176 115 A CA 2.151 54.219 52.037 0.051 0.000 0.631 115 A CB -0.839 18.187 19.000 0.043 0.000 0.814 115 A HN 0.529 nan 8.150 nan 0.000 0.446 116 I N -0.491 120.101 120.570 0.036 0.000 2.202 116 I HA -0.203 3.963 4.170 -0.007 0.000 0.242 116 I C 2.626 178.753 176.117 0.017 0.000 1.091 116 I CA 1.482 62.797 61.300 0.024 0.000 1.368 116 I CB -0.278 37.730 38.000 0.014 0.000 1.058 116 I HN 0.211 nan 8.210 nan 0.000 0.410 117 S N 0.220 115.928 115.700 0.013 0.000 2.402 117 S HA -0.105 4.360 4.470 -0.007 0.000 0.229 117 S C 2.101 176.688 174.600 -0.022 0.000 1.021 117 S CA 0.915 59.106 58.200 -0.015 0.000 0.974 117 S CB -0.169 63.023 63.200 -0.014 0.000 0.800 117 S HN 0.205 nan 8.310 nan 0.000 0.484 118 V N 2.446 122.392 119.914 0.053 0.000 2.295 118 V HA -0.206 3.910 4.120 -0.007 0.000 0.246 118 V C 2.246 178.439 176.094 0.166 0.000 1.049 118 V CA 1.713 64.109 62.300 0.160 0.000 1.024 118 V CB -0.644 31.311 31.823 0.220 0.000 0.648 118 V HN 0.506 nan 8.190 nan 0.000 0.447 119 M N -0.086 119.576 119.600 0.103 0.000 2.117 119 M HA -0.174 4.302 4.480 -0.007 0.000 0.262 119 M C 2.131 178.456 176.300 0.043 0.000 1.065 119 M CA 1.730 57.083 55.300 0.089 0.000 1.114 119 M CB -0.753 31.882 32.600 0.059 0.000 1.361 119 M HN 0.354 nan 8.290 nan 0.000 0.408 120 N N 0.452 119.147 118.700 -0.008 0.000 2.120 120 N HA -0.190 4.546 4.740 -0.007 0.000 0.188 120 N C 1.714 177.146 175.510 -0.129 0.000 1.024 120 N CA 1.355 54.372 53.050 -0.054 0.000 0.852 120 N CB -0.437 38.011 38.487 -0.065 0.000 1.003 120 N HN 0.336 nan 8.380 nan 0.000 0.424 121 Q N -0.641 119.014 119.800 -0.243 0.000 2.079 121 Q HA -0.042 4.294 4.340 -0.007 0.000 0.200 121 Q C -0.399 175.243 176.000 -0.596 0.000 0.974 121 Q CA 1.103 56.557 55.803 -0.581 0.000 0.840 121 Q CB 0.157 28.245 28.738 -1.083 0.000 0.898 121 Q HN 0.314 nan 8.270 nan 0.000 0.430 122 W N 1.185 122.486 121.300 0.002 0.000 2.492 122 W HA 0.384 5.040 4.660 -0.007 0.000 0.287 122 W C -2.556 173.964 176.519 0.003 0.000 1.008 122 W CA -2.568 54.778 57.345 0.002 0.000 1.557 122 W CB 0.692 30.154 29.460 0.004 0.000 1.419 122 W HN 0.018 nan 8.180 nan 0.000 0.408 123 P HA 0.035 nan 4.420 nan 0.000 0.262 123 P C 1.056 178.421 177.300 0.109 0.000 1.182 123 P CA 2.055 65.216 63.100 0.102 0.000 0.761 123 P CB 0.587 32.324 31.700 0.062 0.000 0.795 124 G N 1.089 109.941 108.800 0.087 0.000 2.195 124 G HA2 -0.189 3.767 3.960 -0.007 0.000 0.246 124 G HA3 -0.189 3.767 3.960 -0.007 0.000 0.246 124 G C -0.007 174.934 174.900 0.068 0.000 0.984 124 G CA -0.126 45.014 45.100 0.068 0.000 0.633 124 G HN 0.538 nan 8.290 nan 0.000 0.525 125 V N 0.919 120.895 119.914 0.103 0.000 2.667 125 V HA 0.683 4.799 4.120 -0.007 0.000 0.308 125 V C 0.293 176.443 176.094 0.093 0.000 1.048 125 V CA -0.661 61.688 62.300 0.082 0.000 0.928 125 V CB 1.854 33.731 31.823 0.091 0.000 1.004 125 V HN 0.299 nan 8.190 nan 0.000 0.444 126 K N 2.166 122.593 120.400 0.046 0.000 2.281 126 K HA 0.607 4.922 4.320 -0.007 0.000 0.242 126 K C -1.035 175.569 176.600 0.007 0.000 0.971 126 K CA -1.042 55.267 56.287 0.036 0.000 0.834 126 K CB 2.210 34.718 32.500 0.013 0.000 1.181 126 K HN 0.437 nan 8.250 nan 0.000 0.435 127 L N 1.941 123.164 121.223 0.000 0.000 2.456 127 L HA 0.174 4.510 4.340 -0.007 0.000 0.272 127 L C -0.275 176.511 176.870 -0.139 0.000 1.189 127 L CA 0.763 55.571 54.840 -0.052 0.000 0.846 127 L CB 0.295 42.331 42.059 -0.038 0.000 1.111 127 L HN 0.595 nan 8.230 nan 0.000 0.475 128 R N 3.495 123.888 120.500 -0.179 0.000 2.575 128 R HA 0.649 4.985 4.340 -0.007 0.000 0.293 128 R C -1.922 174.222 176.300 -0.261 0.000 0.983 128 R CA -0.763 55.199 56.100 -0.230 0.000 0.887 128 R CB 1.684 31.892 30.300 -0.152 0.000 1.184 128 R HN 0.523 nan 8.270 nan 0.000 0.445 129 V N 4.183 123.887 119.914 -0.351 0.000 2.350 129 V HA 0.181 4.297 4.120 -0.007 0.000 0.276 129 V C 1.154 177.189 176.094 -0.099 0.000 1.028 129 V CA -0.187 61.973 62.300 -0.233 0.000 0.860 129 V CB 1.346 32.995 31.823 -0.291 0.000 0.990 129 V HN 1.053 nan 8.190 nan 0.000 0.453 130 T N 0.962 115.479 114.554 -0.062 0.000 3.037 130 T HA 0.224 4.569 4.350 -0.007 0.000 0.251 130 T C 0.465 175.165 174.700 0.000 0.000 1.079 130 T CA 0.009 62.089 62.100 -0.033 0.000 1.067 130 T CB 0.227 69.058 68.868 -0.060 0.000 0.948 130 T HN 0.387 nan 8.240 nan 0.000 0.496 131 K N -0.029 120.395 120.400 0.039 0.000 2.575 131 K HA 0.619 4.935 4.320 -0.007 0.000 0.255 131 K C -0.018 176.712 176.600 0.217 0.000 0.953 131 K CA -0.182 56.160 56.287 0.091 0.000 0.840 131 K CB 1.415 33.914 32.500 -0.002 0.000 1.303 131 K HN 0.089 nan 8.250 nan 0.000 0.438 132 G N 1.741 110.702 108.800 0.269 0.000 3.414 132 G HA2 0.161 4.117 3.960 -0.007 0.000 0.196 132 G HA3 0.161 4.117 3.960 -0.007 0.000 0.196 132 G C -1.110 174.060 174.900 0.449 0.000 1.486 132 G CA -0.450 44.858 45.100 0.346 0.000 0.811 132 G HN 0.569 nan 8.290 nan 0.000 0.704 133 W N 2.458 123.880 121.300 0.202 0.000 2.322 133 W HA 0.463 5.118 4.660 -0.008 0.000 0.328 133 W C -0.877 175.780 176.519 0.231 0.000 1.395 133 W CA -0.882 56.587 57.345 0.206 0.000 1.267 133 W CB 0.480 30.046 29.460 0.177 0.000 1.259 133 W HN 0.197 nan 8.180 nan 0.000 0.560 134 D N 4.700 125.135 120.400 0.058 0.000 2.329 134 D HA 0.119 4.755 4.640 -0.007 0.000 0.232 134 D C 0.464 176.600 176.300 -0.273 0.000 1.088 134 D CA -0.060 53.934 54.000 -0.011 0.000 0.835 134 D CB 1.013 41.991 40.800 0.297 0.000 1.078 134 D HN 0.607 nan 8.370 nan 0.000 0.495 135 E N 1.934 121.839 120.200 -0.493 0.000 2.489 135 E HA 0.035 4.381 4.350 -0.007 0.000 0.193 135 E C -0.208 176.269 176.600 -0.207 0.000 1.057 135 E CA 0.283 56.393 56.400 -0.483 0.000 0.866 135 E CB 0.636 29.983 29.700 -0.588 0.000 0.916 135 E HN 0.443 nan 8.360 nan 0.000 0.500 136 D N -0.088 120.245 120.400 -0.111 0.000 2.673 136 D HA 0.104 4.740 4.640 -0.007 0.000 0.278 136 D C 0.585 176.646 176.300 -0.397 0.000 1.393 136 D CA -0.011 53.870 54.000 -0.200 0.000 0.805 136 D CB 1.110 41.835 40.800 -0.125 0.000 1.110 136 D HN 0.185 nan 8.370 nan 0.000 0.476 137 G N 1.583 110.296 108.800 -0.144 0.000 2.283 137 G HA2 -0.322 3.634 3.960 -0.007 0.000 0.280 137 G HA3 -0.322 3.634 3.960 -0.007 0.000 0.280 137 G C 0.380 175.234 174.900 -0.077 0.000 1.029 137 G CA 0.241 45.283 45.100 -0.096 0.000 0.840 137 G HN 0.527 nan 8.290 nan 0.000 0.505 138 H N -0.669 118.505 119.070 0.173 0.000 2.519 138 H HA 0.295 4.847 4.556 -0.006 0.000 0.289 138 H C 1.120 176.186 175.328 -0.437 0.000 1.040 138 H CA -0.029 55.940 56.048 -0.132 0.000 1.165 138 H CB 0.334 29.950 29.762 -0.243 0.000 1.462 138 H HN 0.630 nan 8.280 nan 0.000 0.555 139 H N -0.990 118.177 119.070 0.162 0.000 2.906 139 H HA 0.246 4.797 4.556 -0.008 0.000 0.337 139 H C 0.231 175.617 175.328 0.097 0.000 1.257 139 H CA -0.683 55.378 56.048 0.022 0.000 1.192 139 H CB 1.412 31.046 29.762 -0.213 0.000 1.912 139 H HN 0.244 nan 8.280 nan 0.000 0.573 140 S N -0.423 115.375 115.700 0.164 0.000 2.587 140 S HA -0.070 4.396 4.470 -0.007 0.000 0.260 140 S C 1.242 175.930 174.600 0.146 0.000 1.353 140 S CA -0.173 58.091 58.200 0.106 0.000 0.995 140 S CB 0.984 64.208 63.200 0.040 0.000 0.912 140 S HN 0.811 nan 8.310 nan 0.000 0.568 141 E N 0.563 120.808 120.200 0.076 0.000 2.160 141 E HA -0.176 4.170 4.350 -0.007 0.000 0.195 141 E C 0.598 177.170 176.600 -0.046 0.000 0.991 141 E CA 1.376 57.813 56.400 0.062 0.000 0.810 141 E CB 0.004 29.703 29.700 -0.002 0.000 0.742 141 E HN 0.789 nan 8.360 nan 0.000 0.466 142 E N 0.405 120.439 120.200 -0.276 0.000 3.167 142 E HA 0.112 4.458 4.350 -0.007 0.000 0.210 142 E C -0.981 175.201 176.600 -0.697 0.000 1.004 142 E CA -0.250 55.562 56.400 -0.980 0.000 1.256 142 E CB 1.183 30.392 29.700 -0.818 0.000 1.193 142 E HN -0.063 nan 8.360 nan 0.000 0.448 143 S N 0.809 116.338 115.700 -0.285 0.000 2.549 143 S HA 0.138 4.604 4.470 -0.007 0.000 0.279 143 S C 1.296 175.890 174.600 -0.010 0.000 1.321 143 S CA -0.415 57.661 58.200 -0.207 0.000 1.054 143 S CB 0.509 63.452 63.200 -0.428 0.000 0.899 143 S HN 0.412 nan 8.310 nan 0.000 0.497 144 L N 4.686 125.948 121.223 0.066 0.000 2.456 144 L HA -0.056 4.280 4.340 -0.007 0.000 0.224 144 L C 2.090 178.990 176.870 0.050 0.000 1.148 144 L CA 0.634 55.553 54.840 0.132 0.000 0.825 144 L CB -0.591 41.519 42.059 0.085 0.000 0.937 144 L HN 0.792 nan 8.230 nan 0.000 0.450 145 H N -0.795 118.224 119.070 -0.085 0.000 2.457 145 H HA -0.171 4.380 4.556 -0.008 0.000 0.297 145 H C 1.850 177.264 175.328 0.143 0.000 1.092 145 H CA 1.564 57.539 56.048 -0.122 0.000 1.309 145 H CB 0.009 29.416 29.762 -0.592 0.000 1.382 145 H HN 0.354 nan 8.280 nan 0.000 0.535 146 Y N 1.037 121.571 120.300 0.389 0.000 2.571 146 Y HA -0.067 4.479 4.550 -0.007 0.000 0.294 146 Y C 1.633 177.849 175.900 0.528 0.000 1.141 146 Y CA 0.803 59.164 58.100 0.435 0.000 1.308 146 Y CB 0.055 38.756 38.460 0.402 0.000 1.002 146 Y HN 0.465 nan 8.280 nan 0.000 0.551 147 E N -1.751 118.756 120.200 0.511 0.000 2.812 147 E HA 0.374 4.719 4.350 -0.007 0.000 0.211 147 E C 1.105 177.775 176.600 0.117 0.000 0.986 147 E CA 0.230 56.798 56.400 0.280 0.000 1.119 147 E CB 0.240 30.033 29.700 0.156 0.000 1.046 147 E HN 0.146 nan 8.360 nan 0.000 0.474 148 G N 2.054 110.975 108.800 0.202 0.000 2.198 148 G HA2 -0.330 3.626 3.960 -0.007 0.000 0.260 148 G HA3 -0.330 3.626 3.960 -0.007 0.000 0.260 148 G C 0.659 175.583 174.900 0.040 0.000 1.025 148 G CA 0.371 45.509 45.100 0.063 0.000 0.769 148 G HN 0.342 nan 8.290 nan 0.000 0.507 149 R N -0.607 119.923 120.500 0.051 0.000 2.543 149 R HA 0.546 4.882 4.340 -0.007 0.000 0.323 149 R C 0.643 176.930 176.300 -0.021 0.000 1.002 149 R CA 0.681 56.799 56.100 0.030 0.000 1.106 149 R CB 0.910 31.238 30.300 0.046 0.000 1.280 149 R HN 0.707 nan 8.270 nan 0.000 0.549 150 A N 0.848 123.579 122.820 -0.148 0.000 2.455 150 A HA 0.593 4.908 4.320 -0.007 0.000 0.300 150 A C -0.721 176.613 177.584 -0.417 0.000 1.040 150 A CA -0.643 51.135 52.037 -0.433 0.000 0.697 150 A CB 1.676 20.194 19.000 -0.804 0.000 1.265 150 A HN 0.007 nan 8.150 nan 0.000 0.407 151 V N -0.601 119.122 119.914 -0.319 0.000 2.709 151 V HA 0.707 4.822 4.120 -0.007 0.000 0.308 151 V C -1.297 174.743 176.094 -0.090 0.000 1.062 151 V CA -0.976 61.272 62.300 -0.086 0.000 0.901 151 V CB 1.969 33.778 31.823 -0.023 0.000 1.003 151 V HN 0.693 nan 8.190 nan 0.000 0.425 152 D N 4.485 124.949 120.400 0.106 0.000 2.198 152 D HA 0.677 5.313 4.640 -0.007 0.000 0.245 152 D C -0.060 176.221 176.300 -0.032 0.000 1.079 152 D CA 0.197 54.252 54.000 0.092 0.000 0.854 152 D CB 2.105 42.919 40.800 0.024 0.000 1.148 152 D HN 0.899 nan 8.370 nan 0.000 0.456 153 I N -1.511 119.003 120.570 -0.093 0.000 2.892 153 I HA 0.751 4.917 4.170 -0.007 0.000 0.306 153 I C -0.120 175.792 176.117 -0.341 0.000 1.078 153 I CA -0.729 60.450 61.300 -0.202 0.000 1.032 153 I CB 2.521 40.382 38.000 -0.231 0.000 1.229 153 I HN 0.294 nan 8.210 nan 0.000 0.435 154 T N -0.301 114.028 114.554 -0.374 0.000 2.778 154 T HA 0.614 4.960 4.350 -0.007 0.000 0.293 154 T C -0.034 174.476 174.700 -0.315 0.000 1.144 154 T CA -0.322 61.422 62.100 -0.594 0.000 1.010 154 T CB 1.390 70.012 68.868 -0.409 0.000 1.325 154 T HN 0.887 nan 8.240 nan 0.000 0.515 155 T N -0.548 113.885 114.554 -0.201 0.000 2.899 155 T HA 0.404 4.750 4.350 -0.007 0.000 0.284 155 T C 1.637 176.286 174.700 -0.085 0.000 1.004 155 T CA -0.078 61.940 62.100 -0.136 0.000 1.043 155 T CB 1.011 69.724 68.868 -0.258 0.000 1.013 155 T HN 0.996 nan 8.240 nan 0.000 0.518 156 S N 0.278 115.933 115.700 -0.076 0.000 2.447 156 S HA -0.146 4.319 4.470 -0.007 0.000 0.233 156 S C 1.293 175.868 174.600 -0.043 0.000 1.006 156 S CA 0.954 59.123 58.200 -0.052 0.000 0.957 156 S CB -0.687 62.492 63.200 -0.034 0.000 0.773 156 S HN 0.903 nan 8.310 nan 0.000 0.507 157 D N 0.932 121.294 120.400 -0.065 0.000 2.340 157 D HA -0.005 4.630 4.640 -0.007 0.000 0.220 157 D C 0.662 176.931 176.300 -0.052 0.000 1.039 157 D CA -0.102 53.859 54.000 -0.065 0.000 0.866 157 D CB -0.811 39.931 40.800 -0.098 0.000 0.913 157 D HN 0.441 nan 8.370 nan 0.000 0.523 158 R N -0.203 120.293 120.500 -0.006 0.000 3.627 158 R HA -0.183 4.153 4.340 -0.007 0.000 0.281 158 R C -0.718 175.548 176.300 -0.056 0.000 1.140 158 R CA 0.903 57.038 56.100 0.059 0.000 0.761 158 R CB -2.320 28.000 30.300 0.034 0.000 1.181 158 R HN 0.234 nan 8.270 nan 0.000 0.472 159 D N 0.711 121.024 120.400 -0.145 0.000 2.402 159 D HA 0.089 4.725 4.640 -0.007 0.000 0.235 159 D C 1.147 177.081 176.300 -0.611 0.000 1.226 159 D CA -0.198 53.629 54.000 -0.290 0.000 0.918 159 D CB 0.546 41.181 40.800 -0.276 0.000 1.043 159 D HN 0.168 nan 8.370 nan 0.000 0.506 160 R N 2.580 122.636 120.500 -0.739 0.000 2.200 160 R HA -0.102 4.234 4.340 -0.007 0.000 0.234 160 R C 1.089 176.915 176.300 -0.789 0.000 1.127 160 R CA 0.633 56.000 56.100 -1.222 0.000 0.989 160 R CB 0.015 29.954 30.300 -0.602 0.000 0.869 160 R HN 0.427 nan 8.270 nan 0.000 0.459 161 N N 0.950 119.388 118.700 -0.438 0.000 2.453 161 N HA -0.104 4.631 4.740 -0.007 0.000 0.183 161 N C 0.992 176.404 175.510 -0.162 0.000 1.041 161 N CA 1.004 53.919 53.050 -0.225 0.000 0.900 161 N CB 0.101 38.502 38.487 -0.143 0.000 0.961 161 N HN 0.303 nan 8.380 nan 0.000 0.443 162 K N -0.334 119.907 120.400 -0.265 0.000 2.400 162 K HA 0.033 4.349 4.320 -0.007 0.000 0.194 162 K C 0.875 177.522 176.600 0.079 0.000 1.033 162 K CA 0.198 56.404 56.287 -0.134 0.000 1.021 162 K CB 0.141 32.291 32.500 -0.584 0.000 0.808 162 K HN 0.138 nan 8.250 nan 0.000 0.505 163 Y N 0.419 120.609 120.300 -0.182 0.000 2.314 163 Y HA -0.006 4.542 4.550 -0.004 0.000 0.293 163 Y C 2.460 178.063 175.900 -0.494 0.000 1.129 163 Y CA 0.558 58.457 58.100 -0.335 0.000 1.201 163 Y CB -1.162 37.053 38.460 -0.409 0.000 0.999 163 Y HN 0.083 nan 8.280 nan 0.000 0.541 164 G N 0.018 108.711 108.800 -0.179 0.000 2.418 164 G HA2 -0.229 3.727 3.960 -0.007 0.000 0.217 164 G HA3 -0.229 3.727 3.960 -0.007 0.000 0.217 164 G C 1.732 176.640 174.900 0.013 0.000 1.158 164 G CA 0.884 45.932 45.100 -0.086 0.000 0.771 164 G HN 0.341 nan 8.290 nan 0.000 0.545 165 L N 0.257 121.550 121.223 0.117 0.000 2.056 165 L HA 0.136 4.471 4.340 -0.007 0.000 0.207 165 L C 2.518 179.497 176.870 0.182 0.000 1.078 165 L CA 1.379 56.316 54.840 0.162 0.000 0.749 165 L CB -0.713 41.507 42.059 0.268 0.000 0.901 165 L HN 0.190 nan 8.230 nan 0.000 0.433 166 L N 0.102 121.497 121.223 0.287 0.000 2.043 166 L HA -0.175 4.161 4.340 -0.007 0.000 0.212 166 L C 2.494 179.376 176.870 0.019 0.000 1.075 166 L CA 2.209 57.176 54.840 0.213 0.000 0.752 166 L CB -1.133 40.986 42.059 0.100 0.000 0.891 166 L HN 0.294 nan 8.230 nan 0.000 0.432 167 A N -0.476 122.297 122.820 -0.078 0.000 1.877 167 A HA -0.263 4.053 4.320 -0.007 0.000 0.216 167 A C 2.434 180.000 177.584 -0.029 0.000 1.186 167 A CA 1.832 53.807 52.037 -0.103 0.000 0.620 167 A CB -0.655 18.252 19.000 -0.156 0.000 0.822 167 A HN 0.485 nan 8.150 nan 0.000 0.443 168 R N 0.224 120.724 120.500 -0.000 0.000 2.096 168 R HA -0.029 4.307 4.340 -0.007 0.000 0.235 168 R C 1.840 178.150 176.300 0.017 0.000 1.127 168 R CA 1.660 57.768 56.100 0.013 0.000 0.968 168 R CB -0.931 29.378 30.300 0.015 0.000 0.861 168 R HN 0.533 nan 8.270 nan 0.000 0.440 169 L N -0.243 120.991 121.223 0.018 0.000 2.083 169 L HA -0.104 4.231 4.340 -0.007 0.000 0.209 169 L C 2.483 179.393 176.870 0.067 0.000 1.083 169 L CA 1.383 56.236 54.840 0.021 0.000 0.752 169 L CB -0.720 41.347 42.059 0.014 0.000 0.899 169 L HN 0.319 nan 8.230 nan 0.000 0.433 170 A N -0.237 122.624 122.820 0.068 0.000 1.933 170 A HA -0.129 4.187 4.320 -0.007 0.000 0.218 170 A C 2.345 180.057 177.584 0.214 0.000 1.175 170 A CA 1.642 53.767 52.037 0.147 0.000 0.628 170 A CB -0.721 18.247 19.000 -0.053 0.000 0.814 170 A HN 0.198 nan 8.150 nan 0.000 0.444 171 V N 0.346 120.325 119.914 0.110 0.000 2.295 171 V HA -0.217 3.899 4.120 -0.007 0.000 0.246 171 V C 2.479 178.627 176.094 0.091 0.000 1.049 171 V CA 2.070 64.434 62.300 0.106 0.000 1.024 171 V CB -0.738 31.120 31.823 0.058 0.000 0.648 171 V HN 0.523 nan 8.190 nan 0.000 0.447 172 E N 0.398 120.635 120.200 0.062 0.000 2.204 172 E HA -0.154 4.192 4.350 -0.007 0.000 0.195 172 E C 2.204 178.827 176.600 0.038 0.000 0.990 172 E CA 1.384 57.806 56.400 0.037 0.000 0.821 172 E CB -0.353 29.356 29.700 0.014 0.000 0.750 172 E HN 0.596 nan 8.360 nan 0.000 0.477 173 A N -0.021 122.842 122.820 0.071 0.000 2.206 173 A HA 0.205 4.520 4.320 -0.007 0.000 0.211 173 A C 1.708 179.280 177.584 -0.020 0.000 1.158 173 A CA 1.197 53.261 52.037 0.045 0.000 0.761 173 A CB -0.128 18.939 19.000 0.111 0.000 0.801 173 A HN 0.296 nan 8.150 nan 0.000 0.473 174 G N -2.287 106.526 108.800 0.021 0.000 2.144 174 G HA2 -0.209 3.747 3.960 -0.007 0.000 0.218 174 G HA3 -0.209 3.747 3.960 -0.007 0.000 0.218 174 G C -0.015 174.857 174.900 -0.047 0.000 0.988 174 G CA -0.167 44.919 45.100 -0.024 0.000 0.659 174 G HN 0.267 nan 8.290 nan 0.000 0.522 175 F N 1.609 121.575 119.950 0.026 0.000 2.602 175 F HA 0.222 4.745 4.527 -0.007 0.000 0.367 175 F C 1.656 177.504 175.800 0.079 0.000 1.126 175 F CA 0.713 58.739 58.000 0.042 0.000 1.321 175 F CB 0.612 39.632 39.000 0.033 0.000 1.094 175 F HN 0.050 nan 8.300 nan 0.000 0.594 176 D N 1.391 121.963 120.400 0.287 0.000 2.277 176 D HA -0.110 4.526 4.640 -0.007 0.000 0.208 176 D C -0.248 176.280 176.300 0.380 0.000 0.962 176 D CA 1.106 55.253 54.000 0.246 0.000 0.865 176 D CB 0.184 41.086 40.800 0.170 0.000 0.939 176 D HN 0.463 nan 8.370 nan 0.000 0.510 177 W N 0.466 121.872 121.300 0.177 0.000 3.425 177 W HA 0.365 5.022 4.660 -0.006 0.000 0.318 177 W C -1.811 174.813 176.519 0.175 0.000 1.201 177 W CA -0.623 56.822 57.345 0.167 0.000 1.212 177 W CB 1.271 30.813 29.460 0.136 0.000 1.355 177 W HN -0.477 nan 8.180 nan 0.000 0.515 178 V N 6.044 125.832 119.914 -0.210 0.000 2.623 178 V HA 0.413 4.528 4.120 -0.007 0.000 0.304 178 V C -1.791 174.073 176.094 -0.383 0.000 1.054 178 V CA -0.897 61.276 62.300 -0.211 0.000 0.882 178 V CB 1.739 33.504 31.823 -0.096 0.000 1.002 178 V HN 0.306 nan 8.190 nan 0.000 0.424 179 Y N 5.312 125.370 120.300 -0.403 0.000 2.331 179 Y HA 0.461 5.007 4.550 -0.006 0.000 0.326 179 Y C -1.047 174.835 175.900 -0.029 0.000 1.020 179 Y CA -1.834 56.056 58.100 -0.349 0.000 1.136 179 Y CB 1.388 39.473 38.460 -0.624 0.000 1.157 179 Y HN 0.695 nan 8.280 nan 0.000 0.444 180 Y N 6.623 126.831 120.300 -0.154 0.000 2.532 180 Y HA 0.180 4.724 4.550 -0.009 0.000 0.337 180 Y C 1.278 176.889 175.900 -0.483 0.000 1.274 180 Y CA 0.125 58.092 58.100 -0.222 0.000 1.817 180 Y CB -0.248 38.192 38.460 -0.033 0.000 1.769 180 Y HN 0.895 nan 8.280 nan 0.000 0.447 181 E N 1.772 121.604 120.200 -0.614 0.000 2.112 181 E HA -0.021 4.325 4.350 -0.007 0.000 0.190 181 E C 0.182 176.560 176.600 -0.371 0.000 0.979 181 E CA 0.764 56.566 56.400 -0.996 0.000 0.814 181 E CB 0.310 29.512 29.700 -0.831 0.000 0.762 181 E HN 0.498 nan 8.360 nan 0.000 0.460 182 S N -1.484 114.056 115.700 -0.267 0.000 2.618 182 S HA 0.288 4.754 4.470 -0.007 0.000 0.277 182 S C 0.288 174.968 174.600 0.133 0.000 1.138 182 S CA -0.968 57.267 58.200 0.059 0.000 0.844 182 S CB 1.659 64.912 63.200 0.088 0.000 1.127 182 S HN -0.050 nan 8.310 nan 0.000 0.474 183 K N 0.821 121.215 120.400 -0.009 0.000 2.360 183 K HA 0.026 4.342 4.320 -0.007 0.000 0.201 183 K C 1.722 178.452 176.600 0.217 0.000 1.046 183 K CA 1.371 57.646 56.287 -0.020 0.000 0.940 183 K CB -0.810 31.550 32.500 -0.234 0.000 0.748 183 K HN 0.731 nan 8.250 nan 0.000 0.465 184 A N 1.246 124.208 122.820 0.238 0.000 2.195 184 A HA -0.006 4.309 4.320 -0.007 0.000 0.210 184 A C 0.516 178.311 177.584 0.352 0.000 1.165 184 A CA 0.208 52.447 52.037 0.337 0.000 0.806 184 A CB -0.175 18.967 19.000 0.238 0.000 0.847 184 A HN 0.496 nan 8.150 nan 0.000 0.482 185 H N -3.510 115.630 119.070 0.117 0.000 2.987 185 H HA 0.494 5.046 4.556 -0.008 0.000 0.316 185 H C -2.340 172.943 175.328 -0.075 0.000 1.380 185 H CA -0.769 55.204 56.048 -0.125 0.000 1.160 185 H CB 0.514 30.239 29.762 -0.062 0.000 1.865 185 H HN -0.086 nan 8.280 nan 0.000 0.521 186 V N 1.908 121.703 119.914 -0.198 0.000 2.417 186 V HA 0.179 4.295 4.120 -0.007 0.000 0.291 186 V C -0.142 175.971 176.094 0.032 0.000 1.024 186 V CA -0.601 61.590 62.300 -0.182 0.000 0.861 186 V CB 0.980 32.635 31.823 -0.279 0.000 0.985 186 V HN 0.896 nan 8.190 nan 0.000 0.436 187 H N 3.938 123.008 119.070 0.000 0.000 2.604 187 H HA 0.558 5.109 4.556 -0.008 0.000 0.306 187 H C -0.798 174.529 175.328 -0.001 0.000 1.075 187 H CA -0.216 55.908 56.048 0.128 0.000 1.357 187 H CB 0.780 30.724 29.762 0.303 0.000 1.426 187 H HN 0.756 nan 8.280 nan 0.000 0.470 188 C N 4.593 123.609 119.300 -0.473 0.000 2.455 188 C HA 0.697 5.152 4.460 -0.007 0.000 0.320 188 C C -0.501 174.257 174.990 -0.388 0.000 1.226 188 C CA -0.672 58.044 59.018 -0.504 0.000 1.569 188 C CB 0.422 27.466 27.740 -1.160 0.000 2.200 188 C HN 0.965 nan 8.230 nan 0.000 0.491 189 S N 1.105 116.830 115.700 0.041 0.000 2.661 189 S HA 0.921 5.387 4.470 -0.007 0.000 0.285 189 S C -0.814 173.990 174.600 0.339 0.000 1.138 189 S CA -0.619 57.677 58.200 0.160 0.000 0.855 189 S CB 1.293 64.579 63.200 0.143 0.000 1.136 189 S HN 1.495 nan 8.310 nan 0.000 0.484 190 V N -1.081 118.958 119.914 0.210 0.000 3.001 190 V HA 0.757 4.873 4.120 -0.007 0.000 0.314 190 V C -0.340 175.798 176.094 0.074 0.000 1.099 190 V CA -1.320 61.060 62.300 0.134 0.000 0.989 190 V CB 1.296 33.147 31.823 0.047 0.000 1.040 190 V HN 1.279 nan 8.190 nan 0.000 0.434 191 K N 1.797 122.224 120.400 0.044 0.000 2.180 191 K HA 0.541 4.856 4.320 -0.007 0.000 0.251 191 K C 0.389 176.979 176.600 -0.017 0.000 1.014 191 K CA 0.238 56.534 56.287 0.016 0.000 0.913 191 K CB 0.897 33.401 32.500 0.006 0.000 1.008 191 K HN 1.092 nan 8.250 nan 0.000 0.490 192 S N 0.198 115.882 115.700 -0.026 0.000 2.707 192 S HA 0.129 4.594 4.470 -0.007 0.000 0.276 192 S C 0.328 174.818 174.600 -0.183 0.000 1.179 192 S CA -0.762 57.387 58.200 -0.085 0.000 0.992 192 S CB 1.100 64.302 63.200 0.003 0.000 1.030 192 S HN 0.682 nan 8.310 nan 0.000 0.554 193 E N 0.292 120.242 120.200 -0.416 0.000 2.403 193 E HA 0.078 4.424 4.350 -0.007 0.000 0.187 193 E C -0.025 176.312 176.600 -0.439 0.000 1.073 193 E CA 0.181 56.325 56.400 -0.427 0.000 0.888 193 E CB -0.355 29.079 29.700 -0.442 0.000 1.035 193 E HN 0.618 nan 8.360 nan 0.000 0.471 194 H N -0.220 118.837 119.070 -0.022 0.000 2.469 194 H HA 0.221 4.772 4.556 -0.007 0.000 0.286 194 H C 0.768 176.086 175.328 -0.017 0.000 1.106 194 H CA 0.051 56.086 56.048 -0.022 0.000 1.055 194 H CB 0.292 30.038 29.762 -0.027 0.000 1.618 194 H HN 0.066 nan 8.280 nan 0.000 0.559 195 S N -1.475 114.254 115.700 0.048 0.000 3.009 195 S HA 0.369 4.834 4.470 -0.007 0.000 0.254 195 S C 1.390 175.998 174.600 0.014 0.000 1.004 195 S CA 0.053 58.273 58.200 0.033 0.000 1.119 195 S CB 0.400 63.615 63.200 0.025 0.000 1.075 195 S HN 0.216 nan 8.310 nan 0.000 0.618 196 A N 1.038 123.862 122.820 0.007 0.000 2.220 196 A HA 0.808 5.124 4.320 -0.007 0.000 0.211 196 A C 1.383 178.969 177.584 0.003 0.000 1.176 196 A CA 0.376 52.412 52.037 -0.001 0.000 0.834 196 A CB -0.540 18.451 19.000 -0.014 0.000 0.868 196 A HN 0.901 nan 8.150 nan 0.000 0.488 197 A N 0.000 122.826 122.820 0.009 0.000 2.254 197 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 197 A CA 0.000 52.042 52.037 0.008 0.000 0.836 197 A CB 0.000 19.007 19.000 0.011 0.000 0.831 197 A HN 0.000 nan 8.150 nan 0.000 0.486