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 3gh8_1_A DATA FIRST_RESID 66 DATA SEQUENCE SVEHIPFSHT RYPEQEMRMR SQEFYELLNK RRSVRFISSE HVPMEVIENV DATA SEQUENCE IKAAGTAPSG AHTEPWTFVV VKDPDMKHKI REIIEEEEEI NYMKRMGKRW DATA SEQUENCE VTDLKKLRTN WIKEYLDTAP VLILIFKQVH GFAANGKKKV HYYNEISVSI DATA SEQUENCE ACGLLLAALQ NAGLVTVTTT PLNCGPRLRV LLGRPSHEKL LVLLPVGYPS DATA SEQUENCE RDATVPDLKR KALDQIMVTV H 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 66 S HA 0.000 nan 4.470 nan 0.000 0.327 66 S C 0.000 174.637 174.600 0.062 0.000 1.055 66 S CA 0.000 58.228 58.200 0.047 0.000 1.107 66 S CB 0.000 63.222 63.200 0.037 0.000 0.593 67 V N 4.470 124.414 119.914 0.050 0.000 3.897 67 V HA -0.184 3.936 4.120 -0.000 0.000 0.541 67 V C 0.517 176.657 176.094 0.077 0.000 0.700 67 V CA 1.539 63.861 62.300 0.037 0.000 2.094 67 V CB -1.039 30.784 31.823 -0.001 0.000 2.475 67 V HN 0.948 nan 8.190 nan 0.000 0.521 68 E N 5.901 126.134 120.200 0.055 0.000 2.330 68 E HA 0.546 4.896 4.350 -0.000 0.000 0.256 68 E C -0.311 176.311 176.600 0.036 0.000 1.146 68 E CA -0.886 55.590 56.400 0.127 0.000 0.945 68 E CB 1.242 30.991 29.700 0.082 0.000 1.182 68 E HN 0.758 nan 8.360 nan 0.000 0.480 69 H N 0.457 119.531 119.070 0.007 0.000 2.970 69 H HA 0.278 4.833 4.556 -0.000 0.000 0.315 69 H C -0.501 174.839 175.328 0.020 0.000 0.992 69 H CA -0.700 55.353 56.048 0.009 0.000 1.363 69 H CB 0.837 30.600 29.762 0.002 0.000 1.532 69 H HN 0.481 nan 8.280 nan 0.000 0.514 70 I N 1.071 121.683 120.570 0.070 0.000 2.834 70 I HA 0.477 4.647 4.170 -0.000 0.000 0.305 70 I C -2.068 174.109 176.117 0.100 0.000 1.008 70 I CA -2.092 59.252 61.300 0.072 0.000 1.273 70 I CB -0.049 37.977 38.000 0.045 0.000 1.432 70 I HN 0.210 nan 8.210 nan 0.000 0.557 71 P HA 0.189 nan 4.420 nan 0.000 0.272 71 P C -1.154 176.245 177.300 0.164 0.000 1.230 71 P CA -0.137 63.031 63.100 0.113 0.000 0.788 71 P CB 0.276 32.018 31.700 0.070 0.000 0.949 72 F N 1.662 121.621 119.950 0.015 0.000 2.411 72 F HA 0.390 4.917 4.527 -0.000 0.000 0.350 72 F C 0.243 176.060 175.800 0.028 0.000 1.114 72 F CA -0.475 57.535 58.000 0.017 0.000 1.135 72 F CB 0.590 39.598 39.000 0.013 0.000 1.120 72 F HN 0.276 nan 8.300 nan 0.000 0.495 73 S N 4.899 120.308 115.700 -0.484 0.000 2.525 73 S HA 0.551 5.021 4.470 -0.000 0.000 0.290 73 S C -1.058 173.009 174.600 -0.887 0.000 1.152 73 S CA -0.441 57.486 58.200 -0.455 0.000 1.072 73 S CB 1.321 64.357 63.200 -0.272 0.000 1.027 73 S HN 0.916 nan 8.310 nan 0.000 0.500 74 H N 0.381 119.057 119.070 -0.658 0.000 2.895 74 H HA 0.591 5.147 4.556 -0.000 0.000 0.373 74 H C -1.268 173.877 175.328 -0.304 0.000 1.174 74 H CA -0.339 55.364 56.048 -0.576 0.000 1.144 74 H CB 2.032 31.613 29.762 -0.302 0.000 1.793 74 H HN 0.627 nan 8.280 nan 0.000 0.551 75 T N 4.059 117.946 114.554 -1.111 0.000 2.772 75 T HA 0.347 4.696 4.350 -0.000 0.000 0.288 75 T C -0.190 173.789 174.700 -1.201 0.000 0.994 75 T CA -0.590 60.985 62.100 -0.874 0.000 0.951 75 T CB 0.381 68.942 68.868 -0.511 0.000 0.933 75 T HN 0.527 nan 8.240 nan 0.000 0.447 76 R N 2.286 122.356 120.500 -0.717 0.000 2.536 76 R HA 0.579 4.919 4.340 -0.000 0.000 0.279 76 R C -1.236 174.797 176.300 -0.445 0.000 1.001 76 R CA -0.469 55.378 56.100 -0.421 0.000 1.027 76 R CB 0.766 31.020 30.300 -0.076 0.000 1.096 76 R HN 0.610 nan 8.270 nan 0.000 0.502 77 Y N 2.028 122.327 120.300 -0.003 0.000 2.485 77 Y HA 0.421 4.971 4.550 -0.000 0.000 0.345 77 Y C -1.805 174.103 175.900 0.013 0.000 0.998 77 Y CA -2.800 55.297 58.100 -0.006 0.000 1.059 77 Y CB 1.450 39.905 38.460 -0.008 0.000 1.234 77 Y HN 0.531 nan 8.280 nan 0.000 0.461 78 P HA 0.044 nan 4.420 nan 0.000 0.268 78 P C 0.357 177.718 177.300 0.103 0.000 1.205 78 P CA 0.058 63.219 63.100 0.102 0.000 0.771 78 P CB 0.813 32.556 31.700 0.071 0.000 0.858 79 E N 0.877 121.123 120.200 0.077 0.000 2.164 79 E HA -0.356 3.994 4.350 -0.000 0.000 0.206 79 E C 1.636 178.269 176.600 0.056 0.000 1.032 79 E CA 1.568 58.007 56.400 0.067 0.000 0.832 79 E CB -0.054 29.675 29.700 0.048 0.000 0.742 79 E HN 0.448 nan 8.360 nan 0.000 0.460 80 Q N 0.695 120.521 119.800 0.043 0.000 2.124 80 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 80 Q C 1.769 177.781 176.000 0.019 0.000 0.977 80 Q CA 1.860 57.680 55.803 0.028 0.000 0.850 80 Q CB -0.091 28.659 28.738 0.021 0.000 0.901 80 Q HN 0.338 nan 8.270 nan 0.000 0.429 81 E N -0.852 119.360 120.200 0.020 0.000 2.047 81 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 81 E C 1.925 178.505 176.600 -0.034 0.000 0.987 81 E CA 1.171 57.553 56.400 -0.031 0.000 0.799 81 E CB -0.126 29.548 29.700 -0.043 0.000 0.752 81 E HN 0.377 nan 8.360 nan 0.000 0.449 82 M N 0.186 119.823 119.600 0.060 0.000 2.108 82 M HA -0.249 4.231 4.480 -0.000 0.000 0.257 82 M C 2.402 178.736 176.300 0.056 0.000 1.071 82 M CA 1.842 57.203 55.300 0.101 0.000 1.093 82 M CB -0.176 32.509 32.600 0.141 0.000 1.345 82 M HN 0.077 nan 8.290 nan 0.000 0.403 83 R N -0.803 119.724 120.500 0.044 0.000 2.070 83 R HA -0.138 4.202 4.340 -0.000 0.000 0.233 83 R C 2.148 178.470 176.300 0.036 0.000 1.137 83 R CA 1.471 57.595 56.100 0.040 0.000 0.945 83 R CB -0.495 29.824 30.300 0.032 0.000 0.845 83 R HN 0.248 nan 8.270 nan 0.000 0.430 84 M N 0.850 120.460 119.600 0.016 0.000 2.113 84 M HA -0.222 4.258 4.480 -0.000 0.000 0.255 84 M C 2.070 178.380 176.300 0.016 0.000 1.073 84 M CA 1.813 57.118 55.300 0.009 0.000 1.091 84 M CB -0.432 32.156 32.600 -0.020 0.000 1.309 84 M HN 0.024 nan 8.290 nan 0.000 0.407 85 R N -1.019 119.469 120.500 -0.020 0.000 2.115 85 R HA -0.084 4.256 4.340 -0.000 0.000 0.230 85 R C 2.291 178.638 176.300 0.078 0.000 1.111 85 R CA 1.619 57.706 56.100 -0.021 0.000 0.976 85 R CB -0.506 29.714 30.300 -0.133 0.000 0.870 85 R HN 0.607 nan 8.270 nan 0.000 0.445 86 S N -0.007 115.749 115.700 0.093 0.000 2.446 86 S HA -0.065 4.405 4.470 -0.000 0.000 0.225 86 S C 1.973 176.691 174.600 0.197 0.000 1.016 86 S CA 0.271 58.567 58.200 0.160 0.000 0.943 86 S CB 0.127 63.399 63.200 0.120 0.000 0.786 86 S HN 0.166 nan 8.310 nan 0.000 0.508 87 Q N 1.292 121.181 119.800 0.149 0.000 2.079 87 Q HA -0.071 4.269 4.340 -0.000 0.000 0.200 87 Q C 2.007 178.133 176.000 0.211 0.000 0.974 87 Q CA 1.668 57.578 55.803 0.180 0.000 0.840 87 Q CB -0.236 28.572 28.738 0.117 0.000 0.898 87 Q HN 0.771 nan 8.270 nan 0.000 0.430 88 E N -0.739 119.555 120.200 0.157 0.000 2.107 88 E HA -0.132 4.217 4.350 -0.000 0.000 0.191 88 E C 1.766 178.461 176.600 0.159 0.000 0.982 88 E CA 0.572 57.045 56.400 0.122 0.000 0.809 88 E CB -0.158 29.596 29.700 0.089 0.000 0.756 88 E HN 0.266 nan 8.360 nan 0.000 0.459 89 F N 0.447 120.427 119.950 0.050 0.000 2.146 89 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 89 F C 2.358 178.203 175.800 0.074 0.000 1.096 89 F CA 1.112 59.141 58.000 0.048 0.000 1.275 89 F CB -0.051 38.982 39.000 0.055 0.000 1.008 89 F HN 0.030 nan 8.300 nan 0.000 0.480 90 Y N 1.531 121.849 120.300 0.029 0.000 2.165 90 Y HA -0.250 4.300 4.550 -0.000 0.000 0.286 90 Y C 2.141 177.984 175.900 -0.096 0.000 1.155 90 Y CA 2.211 60.270 58.100 -0.067 0.000 1.164 90 Y CB -0.837 37.626 38.460 0.004 0.000 0.978 90 Y HN 0.190 nan 8.280 nan 0.000 0.513 91 E N 0.089 120.117 120.200 -0.287 0.000 2.204 91 E HA -0.179 4.170 4.350 -0.000 0.000 0.194 91 E C 2.167 178.579 176.600 -0.313 0.000 0.989 91 E CA 1.130 57.299 56.400 -0.385 0.000 0.824 91 E CB -0.244 29.377 29.700 -0.131 0.000 0.756 91 E HN 0.589 nan 8.360 nan 0.000 0.477 92 L N 0.475 121.553 121.223 -0.241 0.000 2.044 92 L HA -0.115 4.225 4.340 -0.000 0.000 0.205 92 L C 2.071 178.761 176.870 -0.299 0.000 1.075 92 L CA 1.069 55.777 54.840 -0.221 0.000 0.747 92 L CB 0.010 41.982 42.059 -0.145 0.000 0.903 92 L HN 0.122 nan 8.230 nan 0.000 0.435 93 L N 0.010 120.976 121.223 -0.428 0.000 2.093 93 L HA -0.190 4.149 4.340 -0.000 0.000 0.208 93 L C 2.169 178.873 176.870 -0.277 0.000 1.085 93 L CA 1.225 55.842 54.840 -0.373 0.000 0.755 93 L CB -0.687 41.115 42.059 -0.429 0.000 0.904 93 L HN 0.406 nan 8.230 nan 0.000 0.435 94 N N 0.689 119.164 118.700 -0.375 0.000 2.430 94 N HA -0.185 4.555 4.740 -0.000 0.000 0.186 94 N C 1.467 176.848 175.510 -0.216 0.000 1.032 94 N CA 1.168 54.015 53.050 -0.339 0.000 0.893 94 N CB 0.062 38.181 38.487 -0.614 0.000 0.957 94 N HN 0.250 nan 8.380 nan 0.000 0.442 95 K N -0.319 119.963 120.400 -0.197 0.000 2.459 95 K HA 0.051 4.371 4.320 -0.000 0.000 0.193 95 K C 0.454 176.996 176.600 -0.096 0.000 1.030 95 K CA -0.144 56.068 56.287 -0.126 0.000 1.026 95 K CB 0.266 32.700 32.500 -0.109 0.000 0.809 95 K HN 0.082 nan 8.250 nan 0.000 0.504 96 R N 2.211 122.646 120.500 -0.109 0.000 2.449 96 R HA 0.046 4.386 4.340 -0.000 0.000 0.296 96 R C -0.717 175.549 176.300 -0.057 0.000 1.047 96 R CA 0.334 56.386 56.100 -0.080 0.000 1.018 96 R CB 0.418 30.665 30.300 -0.088 0.000 0.962 96 R HN -0.061 nan 8.270 nan 0.000 0.428 97 R N 2.311 122.787 120.500 -0.039 0.000 2.575 97 R HA 0.198 4.538 4.340 -0.000 0.000 0.293 97 R C -0.688 175.599 176.300 -0.021 0.000 0.983 97 R CA -0.788 55.299 56.100 -0.022 0.000 0.887 97 R CB 2.174 32.469 30.300 -0.007 0.000 1.184 97 R HN 0.656 nan 8.270 nan 0.000 0.445 98 S N 1.085 116.772 115.700 -0.022 0.000 2.563 98 S HA 0.085 4.555 4.470 -0.000 0.000 0.294 98 S C 0.375 174.960 174.600 -0.025 0.000 1.279 98 S CA -0.264 57.913 58.200 -0.039 0.000 1.069 98 S CB 0.365 63.542 63.200 -0.038 0.000 0.828 98 S HN 0.263 nan 8.310 nan 0.000 0.497 99 V N 4.647 124.531 119.914 -0.050 0.000 2.448 99 V HA 0.353 4.472 4.120 -0.000 0.000 0.295 99 V C 0.761 176.782 176.094 -0.122 0.000 1.025 99 V CA -0.697 61.598 62.300 -0.008 0.000 0.859 99 V CB 1.654 33.499 31.823 0.037 0.000 0.988 99 V HN 0.851 nan 8.190 nan 0.000 0.431 100 R N 3.265 123.656 120.500 -0.182 0.000 2.466 100 R HA 0.339 4.679 4.340 -0.000 0.000 0.279 100 R C -1.086 174.793 176.300 -0.701 0.000 0.976 100 R CA 0.248 56.068 56.100 -0.467 0.000 1.081 100 R CB 0.192 30.167 30.300 -0.541 0.000 1.215 100 R HN 0.588 nan 8.270 nan 0.000 0.546 101 F N 0.696 120.688 119.950 0.071 0.000 2.902 101 F HA 0.423 4.950 4.527 -0.000 0.000 0.368 101 F C -0.386 175.449 175.800 0.059 0.000 1.202 101 F CA -0.746 57.304 58.000 0.083 0.000 1.109 101 F CB 1.034 40.063 39.000 0.049 0.000 1.418 101 F HN -0.213 nan 8.300 nan 0.000 0.527 102 I N 1.644 122.325 120.570 0.186 0.000 2.378 102 I HA 0.291 4.460 4.170 -0.000 0.000 0.291 102 I C 0.584 176.776 176.117 0.126 0.000 0.992 102 I CA -0.757 60.618 61.300 0.125 0.000 1.154 102 I CB 1.828 39.866 38.000 0.064 0.000 1.315 102 I HN 0.516 nan 8.210 nan 0.000 0.448 103 S N 3.300 119.076 115.700 0.128 0.000 2.550 103 S HA -0.097 4.372 4.470 -0.000 0.000 0.285 103 S C 1.342 175.992 174.600 0.083 0.000 1.326 103 S CA 0.346 58.612 58.200 0.111 0.000 1.037 103 S CB 0.669 63.952 63.200 0.139 0.000 0.838 103 S HN 0.743 nan 8.310 nan 0.000 0.519 104 S N 1.868 117.596 115.700 0.047 0.000 2.603 104 S HA 0.084 4.554 4.470 -0.000 0.000 0.220 104 S C 0.629 175.200 174.600 -0.048 0.000 0.967 104 S CA -0.030 58.169 58.200 -0.002 0.000 0.920 104 S CB -0.299 62.894 63.200 -0.011 0.000 0.773 104 S HN 0.778 nan 8.310 nan 0.000 0.529 105 E N 1.092 121.311 120.200 0.033 0.000 2.392 105 E HA 0.020 4.370 4.350 -0.000 0.000 0.264 105 E C -0.805 175.856 176.600 0.102 0.000 1.024 105 E CA -0.091 56.343 56.400 0.057 0.000 0.903 105 E CB 0.348 30.102 29.700 0.090 0.000 0.963 105 E HN 0.536 nan 8.360 nan 0.000 0.432 106 H N 0.836 119.995 119.070 0.148 0.000 2.886 106 H HA 0.078 4.634 4.556 -0.000 0.000 0.329 106 H C -0.155 175.294 175.328 0.203 0.000 1.044 106 H CA -0.343 55.788 56.048 0.137 0.000 1.456 106 H CB 0.684 30.498 29.762 0.087 0.000 1.464 106 H HN 0.194 nan 8.280 nan 0.000 0.573 107 V N 2.887 122.973 119.914 0.287 0.000 2.612 107 V HA 0.401 4.520 4.120 -0.000 0.000 0.301 107 V C -2.153 174.016 176.094 0.125 0.000 1.046 107 V CA -2.338 60.057 62.300 0.159 0.000 0.946 107 V CB 1.264 33.066 31.823 -0.036 0.000 1.003 107 V HN 0.668 nan 8.190 nan 0.000 0.459 108 P HA 0.131 nan 4.420 nan 0.000 0.267 108 P C 0.293 177.610 177.300 0.028 0.000 1.209 108 P CA -0.237 62.895 63.100 0.055 0.000 0.763 108 P CB 0.935 32.666 31.700 0.053 0.000 0.816 109 M N 2.905 122.518 119.600 0.021 0.000 2.296 109 M HA -0.103 4.377 4.480 -0.000 0.000 0.265 109 M C 1.415 177.718 176.300 0.004 0.000 1.064 109 M CA 1.605 56.914 55.300 0.014 0.000 1.109 109 M CB -1.080 31.527 32.600 0.011 0.000 1.396 109 M HN 0.230 nan 8.290 nan 0.000 0.430 110 E N -0.751 119.451 120.200 0.003 0.000 2.058 110 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 110 E C 2.092 178.686 176.600 -0.010 0.000 0.997 110 E CA 1.621 58.020 56.400 -0.002 0.000 0.801 110 E CB -0.770 28.931 29.700 0.002 0.000 0.746 110 E HN 0.324 nan 8.360 nan 0.000 0.450 111 V N 0.853 120.761 119.914 -0.010 0.000 2.261 111 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 111 V C 2.117 178.189 176.094 -0.037 0.000 1.047 111 V CA 1.396 63.683 62.300 -0.022 0.000 1.015 111 V CB -0.445 31.364 31.823 -0.023 0.000 0.642 111 V HN 0.256 nan 8.190 nan 0.000 0.446 112 I N 0.165 120.716 120.570 -0.033 0.000 2.248 112 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 112 I C 2.494 178.580 176.117 -0.052 0.000 1.107 112 I CA 1.465 62.742 61.300 -0.039 0.000 1.373 112 I CB -1.293 36.697 38.000 -0.016 0.000 1.055 112 I HN 0.496 nan 8.210 nan 0.000 0.418 113 E N 0.338 120.514 120.200 -0.039 0.000 2.047 113 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 113 E C 1.786 178.345 176.600 -0.069 0.000 0.987 113 E CA 1.007 57.378 56.400 -0.048 0.000 0.799 113 E CB -0.128 29.557 29.700 -0.024 0.000 0.752 113 E HN 0.487 nan 8.360 nan 0.000 0.449 114 N N 0.610 119.277 118.700 -0.055 0.000 2.381 114 N HA -0.116 4.623 4.740 -0.000 0.000 0.182 114 N C 1.927 177.390 175.510 -0.079 0.000 1.025 114 N CA 1.057 54.074 53.050 -0.055 0.000 0.888 114 N CB 0.073 38.539 38.487 -0.034 0.000 0.965 114 N HN 0.199 nan 8.380 nan 0.000 0.438 115 V N -1.393 118.464 119.914 -0.096 0.000 2.599 115 V HA 0.073 4.193 4.120 -0.000 0.000 0.245 115 V C 1.974 177.938 176.094 -0.217 0.000 1.046 115 V CA 0.679 62.907 62.300 -0.121 0.000 1.065 115 V CB -0.374 31.392 31.823 -0.095 0.000 0.703 115 V HN 0.041 nan 8.190 nan 0.000 0.464 116 I N 0.165 120.576 120.570 -0.266 0.000 2.226 116 I HA -0.158 4.012 4.170 -0.000 0.000 0.245 116 I C 2.825 178.687 176.117 -0.425 0.000 1.100 116 I CA 1.760 62.763 61.300 -0.496 0.000 1.374 116 I CB -0.714 37.035 38.000 -0.418 0.000 1.057 116 I HN 0.322 nan 8.210 nan 0.000 0.413 117 K N 1.280 121.544 120.400 -0.227 0.000 2.032 117 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 117 K C 2.323 178.834 176.600 -0.148 0.000 1.048 117 K CA 1.620 57.819 56.287 -0.147 0.000 0.927 117 K CB -0.319 32.135 32.500 -0.076 0.000 0.712 117 K HN 0.298 nan 8.250 nan 0.000 0.441 118 A N 1.845 124.580 122.820 -0.141 0.000 1.869 118 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 118 A C 2.463 179.945 177.584 -0.171 0.000 1.203 118 A CA 2.496 54.464 52.037 -0.115 0.000 0.638 118 A CB -1.005 17.944 19.000 -0.086 0.000 0.831 118 A HN 0.383 nan 8.150 nan 0.000 0.450 119 A N -0.725 121.928 122.820 -0.278 0.000 1.903 119 A HA -0.006 4.314 4.320 -0.000 0.000 0.219 119 A C 2.399 179.713 177.584 -0.449 0.000 1.191 119 A CA 2.191 54.009 52.037 -0.365 0.000 0.638 119 A CB -1.580 17.105 19.000 -0.525 0.000 0.823 119 A HN 1.087 nan 8.150 nan 0.000 0.451 120 G N -1.034 107.522 108.800 -0.406 0.000 2.653 120 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.212 120 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.212 120 G C 1.302 176.235 174.900 0.055 0.000 1.138 120 G CA 1.633 46.640 45.100 -0.155 0.000 0.782 120 G HN 0.797 nan 8.290 nan 0.000 0.535 121 T N -2.225 112.317 114.554 -0.019 0.000 3.107 121 T HA 0.579 4.929 4.350 -0.000 0.000 0.249 121 T C 1.255 176.011 174.700 0.093 0.000 1.096 121 T CA 0.370 62.514 62.100 0.074 0.000 1.012 121 T CB 0.190 69.082 68.868 0.040 0.000 0.977 121 T HN 0.358 nan 8.240 nan 0.000 0.527 122 A N 3.546 126.368 122.820 0.005 0.000 2.547 122 A HA 0.467 4.787 4.320 -0.000 0.000 0.233 122 A C -1.478 176.284 177.584 0.297 0.000 1.067 122 A CA -1.024 51.047 52.037 0.057 0.000 0.763 122 A CB -0.246 18.655 19.000 -0.165 0.000 1.007 122 A HN 0.439 nan 8.150 nan 0.000 0.506 123 P HA 0.337 nan 4.420 nan 0.000 0.273 123 P C -0.477 177.038 177.300 0.358 0.000 1.250 123 P CA -0.015 63.237 63.100 0.252 0.000 0.793 123 P CB 0.893 32.680 31.700 0.146 0.000 1.011 124 S N -2.120 113.738 115.700 0.264 0.000 2.537 124 S HA 0.551 5.020 4.470 -0.000 0.000 0.271 124 S C -0.043 174.651 174.600 0.157 0.000 1.148 124 S CA -0.670 57.653 58.200 0.206 0.000 0.868 124 S CB 0.704 63.903 63.200 -0.001 0.000 1.115 124 S HN 0.641 nan 8.310 nan 0.000 0.461 125 G N 1.018 109.935 108.800 0.195 0.000 2.257 125 G HA2 0.457 4.416 3.960 -0.000 0.000 0.235 125 G HA3 0.457 4.416 3.960 -0.000 0.000 0.235 125 G C 1.090 176.114 174.900 0.207 0.000 1.225 125 G CA 0.050 45.307 45.100 0.261 0.000 0.878 125 G HN 2.320 nan 8.290 nan 0.000 0.505 126 A N 1.928 124.843 122.820 0.158 0.000 2.529 126 A HA -0.210 4.110 4.320 -0.000 0.000 0.301 126 A C 1.155 178.847 177.584 0.181 0.000 1.477 126 A CA 2.049 54.160 52.037 0.123 0.000 0.841 126 A CB -2.036 17.014 19.000 0.083 0.000 1.011 126 A HN 2.731 nan 8.150 nan 0.000 0.414 127 H N -2.168 116.919 119.070 0.028 0.000 2.702 127 H HA -0.161 4.395 4.556 -0.000 0.000 0.328 127 H C 0.989 176.279 175.328 -0.065 0.000 1.111 127 H CA 2.263 58.304 56.048 -0.011 0.000 1.109 127 H CB -1.391 28.371 29.762 0.000 0.000 1.606 127 H HN 1.177 nan 8.280 nan 0.000 0.399 128 T N -2.126 112.261 114.554 -0.277 0.000 2.954 128 T HA 0.161 4.510 4.350 -0.000 0.000 0.252 128 T C 0.631 174.902 174.700 -0.715 0.000 0.983 128 T CA 0.147 61.996 62.100 -0.419 0.000 0.941 128 T CB 0.277 68.975 68.868 -0.284 0.000 1.141 128 T HN 0.515 nan 8.240 nan 0.000 0.500 129 E N 2.002 121.684 120.200 -0.863 0.000 2.230 129 E HA -0.111 4.239 4.350 -0.000 0.000 0.206 129 E C -2.376 173.244 176.600 -1.632 0.000 1.309 129 E CA 0.115 55.589 56.400 -1.543 0.000 0.697 129 E CB -1.389 27.783 29.700 -0.880 0.000 1.146 129 E HN 0.471 nan 8.360 nan 0.000 0.363 130 P HA 0.034 nan 4.420 nan 0.000 0.235 130 P C -0.996 176.166 177.300 -0.229 0.000 1.725 130 P CA 0.311 62.995 63.100 -0.694 0.000 0.894 130 P CB -0.695 30.746 31.700 -0.432 0.000 1.704 131 W N -1.950 119.322 121.300 -0.047 0.000 2.998 131 W HA 0.677 5.337 4.660 -0.000 0.000 0.335 131 W C -1.128 175.354 176.519 -0.061 0.000 1.110 131 W CA -1.140 56.152 57.345 -0.088 0.000 1.230 131 W CB -0.004 29.392 29.460 -0.108 0.000 1.405 131 W HN -0.401 nan 8.180 nan 0.000 0.493 132 T N 3.213 117.831 114.554 0.108 0.000 2.824 132 T HA 0.572 4.922 4.350 -0.000 0.000 0.282 132 T C -1.344 173.319 174.700 -0.062 0.000 0.993 132 T CA -0.443 61.730 62.100 0.121 0.000 0.967 132 T CB 0.690 69.606 68.868 0.081 0.000 0.960 132 T HN 0.238 nan 8.240 nan 0.000 0.441 133 F N 2.044 122.110 119.950 0.195 0.000 2.388 133 F HA 0.512 5.039 4.527 -0.000 0.000 0.358 133 F C 0.116 176.000 175.800 0.140 0.000 1.122 133 F CA -0.995 57.096 58.000 0.153 0.000 1.056 133 F CB 1.118 40.167 39.000 0.082 0.000 1.155 133 F HN 0.165 nan 8.300 nan 0.000 0.461 134 V N 5.010 125.104 119.914 0.299 0.000 2.370 134 V HA 0.357 4.477 4.120 -0.000 0.000 0.283 134 V C -0.269 175.941 176.094 0.193 0.000 1.023 134 V CA -0.768 61.664 62.300 0.219 0.000 0.857 134 V CB 1.584 33.542 31.823 0.225 0.000 0.985 134 V HN 0.457 nan 8.190 nan 0.000 0.443 135 V N 6.341 126.342 119.914 0.146 0.000 2.347 135 V HA 0.429 4.549 4.120 -0.000 0.000 0.280 135 V C -0.192 175.958 176.094 0.094 0.000 1.021 135 V CA -0.428 61.941 62.300 0.115 0.000 0.847 135 V CB 1.779 33.659 31.823 0.095 0.000 0.990 135 V HN 0.630 nan 8.190 nan 0.000 0.444 136 V N 5.971 125.939 119.914 0.091 0.000 2.378 136 V HA 0.429 4.549 4.120 -0.000 0.000 0.288 136 V C 0.582 176.723 176.094 0.079 0.000 1.016 136 V CA -0.660 61.689 62.300 0.083 0.000 0.840 136 V CB 1.252 33.127 31.823 0.086 0.000 0.994 136 V HN 0.989 nan 8.190 nan 0.000 0.431 137 K N 1.226 121.673 120.400 0.078 0.000 2.402 137 K HA 0.217 4.537 4.320 -0.000 0.000 0.204 137 K C 0.197 176.850 176.600 0.088 0.000 1.056 137 K CA -0.381 55.958 56.287 0.087 0.000 1.069 137 K CB 0.671 33.233 32.500 0.103 0.000 0.888 137 K HN 0.579 nan 8.250 nan 0.000 0.546 138 D N 3.243 123.689 120.400 0.077 0.000 2.412 138 D HA 0.053 4.693 4.640 -0.000 0.000 0.257 138 D C -1.564 174.781 176.300 0.075 0.000 1.217 138 D CA -1.751 52.292 54.000 0.072 0.000 0.897 138 D CB 1.450 42.287 40.800 0.061 0.000 1.132 138 D HN -0.056 nan 8.370 nan 0.000 0.493 139 P HA -0.138 nan 4.420 nan 0.000 0.217 139 P C 0.610 177.962 177.300 0.086 0.000 1.148 139 P CA 0.981 64.124 63.100 0.072 0.000 0.828 139 P CB 0.249 31.982 31.700 0.055 0.000 0.783 140 D N -1.677 118.768 120.400 0.074 0.000 2.213 140 D HA -0.040 4.600 4.640 -0.000 0.000 0.205 140 D C 1.761 178.121 176.300 0.100 0.000 0.961 140 D CA 0.869 54.920 54.000 0.085 0.000 0.853 140 D CB -0.115 40.718 40.800 0.056 0.000 0.967 140 D HN 0.095 nan 8.370 nan 0.000 0.496 141 M N 1.242 120.890 119.600 0.080 0.000 2.254 141 M HA -0.075 4.405 4.480 -0.000 0.000 0.265 141 M C 1.783 178.131 176.300 0.080 0.000 1.066 141 M CA 1.368 56.712 55.300 0.074 0.000 1.123 141 M CB 0.094 32.732 32.600 0.063 0.000 1.388 141 M HN -0.254 nan 8.290 nan 0.000 0.425 142 K N -1.302 119.152 120.400 0.091 0.000 2.097 142 K HA -0.203 4.117 4.320 -0.000 0.000 0.206 142 K C 2.226 178.879 176.600 0.088 0.000 1.049 142 K CA 1.362 57.701 56.287 0.087 0.000 0.933 142 K CB -0.550 32.005 32.500 0.093 0.000 0.717 142 K HN 0.537 nan 8.250 nan 0.000 0.442 143 H N 1.398 120.487 119.070 0.032 0.000 2.357 143 H HA -0.050 4.505 4.556 -0.000 0.000 0.301 143 H C 1.647 176.991 175.328 0.026 0.000 1.082 143 H CA 1.553 57.616 56.048 0.025 0.000 1.342 143 H CB 0.385 30.160 29.762 0.021 0.000 1.389 143 H HN 0.060 nan 8.280 nan 0.000 0.511 144 K N 0.135 120.557 120.400 0.038 0.000 2.147 144 K HA -0.100 4.219 4.320 -0.000 0.000 0.205 144 K C 2.291 178.868 176.600 -0.039 0.000 1.049 144 K CA 1.174 57.461 56.287 0.001 0.000 0.936 144 K CB 0.113 32.641 32.500 0.047 0.000 0.722 144 K HN 0.294 nan 8.250 nan 0.000 0.446 145 I N 0.335 120.891 120.570 -0.023 0.000 2.233 145 I HA -0.256 3.914 4.170 -0.000 0.000 0.243 145 I C 2.599 178.680 176.117 -0.060 0.000 1.093 145 I CA 0.943 62.234 61.300 -0.013 0.000 1.380 145 I CB -0.169 37.846 38.000 0.026 0.000 1.067 145 I HN 0.130 nan 8.210 nan 0.000 0.413 146 R N 1.319 121.744 120.500 -0.125 0.000 2.083 146 R HA -0.233 4.107 4.340 -0.000 0.000 0.237 146 R C 2.114 178.309 176.300 -0.175 0.000 1.137 146 R CA 1.912 57.909 56.100 -0.171 0.000 0.951 146 R CB -0.213 29.924 30.300 -0.271 0.000 0.851 146 R HN 0.359 nan 8.270 nan 0.000 0.434 147 E N 0.126 120.177 120.200 -0.250 0.000 2.070 147 E HA -0.237 4.113 4.350 -0.000 0.000 0.197 147 E C 2.041 178.599 176.600 -0.070 0.000 1.004 147 E CA 1.863 58.176 56.400 -0.145 0.000 0.805 147 E CB -0.170 29.458 29.700 -0.121 0.000 0.744 147 E HN 0.449 nan 8.360 nan 0.000 0.451 148 I N 0.574 121.111 120.570 -0.055 0.000 2.315 148 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 148 I C 2.219 178.321 176.117 -0.026 0.000 1.117 148 I CA 0.857 62.138 61.300 -0.031 0.000 1.404 148 I CB -0.058 37.934 38.000 -0.013 0.000 1.071 148 I HN 0.119 nan 8.210 nan 0.000 0.419 149 I N 0.274 120.832 120.570 -0.020 0.000 2.277 149 I HA -0.202 3.968 4.170 -0.000 0.000 0.243 149 I C 2.417 178.549 176.117 0.026 0.000 1.094 149 I CA 1.151 62.452 61.300 0.001 0.000 1.393 149 I CB -0.430 37.575 38.000 0.009 0.000 1.078 149 I HN 0.217 nan 8.210 nan 0.000 0.417 150 E N 0.875 121.102 120.200 0.045 0.000 2.058 150 E HA -0.316 4.034 4.350 -0.000 0.000 0.194 150 E C 1.988 178.575 176.600 -0.021 0.000 0.997 150 E CA 1.509 57.995 56.400 0.143 0.000 0.801 150 E CB -0.279 29.574 29.700 0.255 0.000 0.746 150 E HN 0.510 nan 8.360 nan 0.000 0.450 151 E N 0.613 120.768 120.200 -0.074 0.000 2.070 151 E HA -0.218 4.132 4.350 -0.000 0.000 0.197 151 E C 2.063 178.583 176.600 -0.133 0.000 1.004 151 E CA 1.230 57.545 56.400 -0.142 0.000 0.805 151 E CB 0.212 29.855 29.700 -0.096 0.000 0.744 151 E HN 0.184 nan 8.360 nan 0.000 0.451 152 E N 0.316 120.472 120.200 -0.073 0.000 2.072 152 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 152 E C 2.041 178.610 176.600 -0.052 0.000 0.982 152 E CA 0.653 57.016 56.400 -0.063 0.000 0.803 152 E CB -0.134 29.541 29.700 -0.041 0.000 0.755 152 E HN 0.302 nan 8.360 nan 0.000 0.453 153 E N 1.039 121.244 120.200 0.009 0.000 2.110 153 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 153 E C 1.978 178.675 176.600 0.161 0.000 0.988 153 E CA 0.512 56.976 56.400 0.107 0.000 0.804 153 E CB -0.051 29.790 29.700 0.234 0.000 0.745 153 E HN 0.326 nan 8.360 nan 0.000 0.458 154 E N 0.790 120.969 120.200 -0.034 0.000 2.110 154 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 154 E C 2.153 178.643 176.600 -0.183 0.000 0.988 154 E CA 0.663 56.862 56.400 -0.335 0.000 0.804 154 E CB -0.060 29.014 29.700 -1.043 0.000 0.745 154 E HN 0.266 nan 8.360 nan 0.000 0.458 155 I N 1.401 121.879 120.570 -0.152 0.000 2.353 155 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 155 I C 2.040 178.105 176.117 -0.087 0.000 1.119 155 I CA 0.600 61.833 61.300 -0.111 0.000 1.417 155 I CB -0.323 37.614 38.000 -0.105 0.000 1.078 155 I HN 0.023 nan 8.210 nan 0.000 0.421 156 N N 0.661 119.299 118.700 -0.104 0.000 2.084 156 N HA -0.208 4.532 4.740 -0.000 0.000 0.190 156 N C 1.844 177.200 175.510 -0.257 0.000 1.030 156 N CA 1.682 54.604 53.050 -0.213 0.000 0.849 156 N CB -0.695 37.605 38.487 -0.312 0.000 1.012 156 N HN 0.363 nan 8.380 nan 0.000 0.423 157 Y N 1.834 122.054 120.300 -0.132 0.000 2.089 157 Y HA -0.162 4.388 4.550 -0.000 0.000 0.282 157 Y C 2.667 178.538 175.900 -0.049 0.000 1.139 157 Y CA 1.598 59.655 58.100 -0.071 0.000 1.123 157 Y CB -0.523 37.958 38.460 0.035 0.000 0.980 157 Y HN 0.084 nan 8.280 nan 0.000 0.493 158 M N 0.602 120.268 119.600 0.109 0.000 2.213 158 M HA -0.147 4.333 4.480 -0.000 0.000 0.263 158 M C 1.181 177.489 176.300 0.013 0.000 1.062 158 M CA 2.392 57.720 55.300 0.047 0.000 1.105 158 M CB -0.225 32.374 32.600 -0.001 0.000 1.385 158 M HN 0.350 nan 8.290 nan 0.000 0.417 159 K N -0.755 119.633 120.400 -0.020 0.000 3.003 159 K HA 0.236 4.556 4.320 -0.000 0.000 0.213 159 K C 1.907 178.479 176.600 -0.047 0.000 1.785 159 K CA -0.236 56.035 56.287 -0.026 0.000 1.275 159 K CB -0.257 32.230 32.500 -0.021 0.000 2.112 159 K HN 0.024 nan 8.250 nan 0.000 0.542 160 R N 1.075 121.533 120.500 -0.069 0.000 2.159 160 R HA -0.082 4.258 4.340 -0.000 0.000 0.252 160 R C 2.334 178.581 176.300 -0.089 0.000 1.144 160 R CA 2.892 58.946 56.100 -0.077 0.000 0.961 160 R CB -0.409 29.832 30.300 -0.099 0.000 0.877 160 R HN 0.337 nan 8.270 nan 0.000 0.444 161 M N -0.893 118.579 119.600 -0.213 0.000 2.213 161 M HA -0.001 4.479 4.480 -0.000 0.000 0.263 161 M C 0.886 177.242 176.300 0.093 0.000 1.062 161 M CA 1.225 56.382 55.300 -0.239 0.000 1.105 161 M CB -0.020 32.113 32.600 -0.779 0.000 1.385 161 M HN 0.478 nan 8.290 nan 0.000 0.417 162 G N 0.068 108.886 108.800 0.031 0.000 2.692 162 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.686 162 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.686 162 G C -0.036 174.919 174.900 0.092 0.000 1.243 162 G CA -0.353 44.794 45.100 0.079 0.000 0.782 162 G HN 0.302 nan 8.290 nan 0.000 0.625 163 K N 0.308 120.754 120.400 0.076 0.000 2.020 163 K HA -0.180 4.140 4.320 -0.000 0.000 0.212 163 K C 2.676 179.338 176.600 0.104 0.000 1.050 163 K CA 1.723 58.056 56.287 0.077 0.000 0.929 163 K CB -0.056 32.479 32.500 0.059 0.000 0.714 163 K HN 0.508 nan 8.250 nan 0.000 0.443 164 R N 0.224 120.787 120.500 0.105 0.000 2.083 164 R HA -0.205 4.135 4.340 -0.000 0.000 0.237 164 R C 2.177 178.578 176.300 0.168 0.000 1.137 164 R CA 1.676 57.838 56.100 0.104 0.000 0.951 164 R CB -0.278 30.062 30.300 0.067 0.000 0.851 164 R HN 0.398 nan 8.270 nan 0.000 0.434 165 W N 1.010 122.299 121.300 -0.020 0.000 2.363 165 W HA -0.159 4.501 4.660 -0.000 0.000 0.296 165 W C 1.935 178.434 176.519 -0.033 0.000 1.212 165 W CA 1.556 58.879 57.345 -0.035 0.000 1.260 165 W CB -0.745 28.675 29.460 -0.065 0.000 1.131 165 W HN 0.087 nan 8.180 nan 0.000 0.530 166 V N 0.032 120.073 119.914 0.211 0.000 2.488 166 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 166 V C 2.037 178.229 176.094 0.164 0.000 1.046 166 V CA 2.793 65.167 62.300 0.122 0.000 1.053 166 V CB -0.858 31.014 31.823 0.082 0.000 0.679 166 V HN 0.033 nan 8.190 nan 0.000 0.458 167 T N 0.706 115.344 114.554 0.141 0.000 2.699 167 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 167 T C 1.556 176.327 174.700 0.118 0.000 1.036 167 T CA 2.229 64.397 62.100 0.113 0.000 1.147 167 T CB -0.475 68.446 68.868 0.088 0.000 0.862 167 T HN 0.612 nan 8.240 nan 0.000 0.446 168 D N 0.240 120.724 120.400 0.140 0.000 2.277 168 D HA 0.052 4.692 4.640 -0.000 0.000 0.208 168 D C 1.721 178.107 176.300 0.143 0.000 0.962 168 D CA 0.290 54.358 54.000 0.113 0.000 0.865 168 D CB -0.089 40.758 40.800 0.080 0.000 0.939 168 D HN 0.198 nan 8.370 nan 0.000 0.510 169 L N 0.454 121.797 121.223 0.199 0.000 2.270 169 L HA 0.039 4.379 4.340 -0.000 0.000 0.210 169 L C 2.051 179.016 176.870 0.159 0.000 1.104 169 L CA 0.840 55.801 54.840 0.201 0.000 0.804 169 L CB -0.581 41.623 42.059 0.241 0.000 0.937 169 L HN -0.181 nan 8.230 nan 0.000 0.450 170 K N 1.009 121.494 120.400 0.142 0.000 2.066 170 K HA -0.299 4.021 4.320 -0.000 0.000 0.221 170 K C 1.966 178.619 176.600 0.088 0.000 1.056 170 K CA 2.460 58.813 56.287 0.110 0.000 0.950 170 K CB -0.259 32.294 32.500 0.088 0.000 0.726 170 K HN 0.446 nan 8.250 nan 0.000 0.456 171 K N 0.187 120.633 120.400 0.078 0.000 2.286 171 K HA -0.185 4.135 4.320 -0.000 0.000 0.203 171 K C 1.583 178.224 176.600 0.068 0.000 1.045 171 K CA 1.868 58.193 56.287 0.063 0.000 0.935 171 K CB -0.288 32.244 32.500 0.054 0.000 0.737 171 K HN 0.165 nan 8.250 nan 0.000 0.460 172 L N 0.310 121.583 121.223 0.083 0.000 2.529 172 L HA 0.196 4.536 4.340 -0.000 0.000 0.223 172 L C 0.220 177.143 176.870 0.088 0.000 1.113 172 L CA -0.141 54.751 54.840 0.086 0.000 0.861 172 L CB -0.228 41.887 42.059 0.094 0.000 1.012 172 L HN 0.136 nan 8.230 nan 0.000 0.461 173 R N -0.351 120.196 120.500 0.079 0.000 3.332 173 R HA -0.144 4.196 4.340 -0.000 0.000 0.263 173 R C 0.048 176.373 176.300 0.041 0.000 1.053 173 R CA 0.550 56.684 56.100 0.057 0.000 0.705 173 R CB -2.577 27.759 30.300 0.061 0.000 1.166 173 R HN 0.174 nan 8.270 nan 0.000 0.427 174 T N 0.405 114.992 114.554 0.054 0.000 2.824 174 T HA 0.474 4.824 4.350 -0.000 0.000 0.280 174 T C 0.005 174.653 174.700 -0.087 0.000 0.995 174 T CA -0.604 61.518 62.100 0.036 0.000 1.009 174 T CB 0.992 69.936 68.868 0.127 0.000 0.955 174 T HN 0.495 nan 8.240 nan 0.000 0.452 175 N N 2.199 120.751 118.700 -0.247 0.000 3.283 175 N HA 0.388 5.128 4.740 -0.000 0.000 0.338 175 N C 0.988 176.199 175.510 -0.498 0.000 1.517 175 N CA -1.014 51.657 53.050 -0.631 0.000 0.733 175 N CB 0.117 38.235 38.487 -0.616 0.000 1.797 175 N HN 0.757 nan 8.380 nan 0.000 0.637 176 W N -0.646 120.365 121.300 -0.481 0.000 3.047 176 W HA 0.405 5.065 4.660 -0.000 0.000 0.250 176 W C -0.501 175.929 176.519 -0.149 0.000 1.314 176 W CA -0.421 56.813 57.345 -0.185 0.000 1.540 176 W CB -0.490 28.905 29.460 -0.109 0.000 1.127 176 W HN 0.114 nan 8.180 nan 0.000 0.679 177 I N 3.642 123.848 120.570 -0.607 0.000 2.441 177 I HA 0.101 4.271 4.170 -0.000 0.000 0.287 177 I C 0.388 176.286 176.117 -0.366 0.000 1.049 177 I CA 0.337 61.313 61.300 -0.540 0.000 1.381 177 I CB 0.691 38.275 38.000 -0.693 0.000 1.409 177 I HN -0.311 nan 8.210 nan 0.000 0.523 178 K N 6.574 126.762 120.400 -0.354 0.000 2.877 178 K HA 0.165 4.485 4.320 -0.000 0.000 0.176 178 K C 0.672 176.906 176.600 -0.610 0.000 1.075 178 K CA -0.220 55.693 56.287 -0.623 0.000 0.939 178 K CB 0.740 32.859 32.500 -0.634 0.000 1.237 178 K HN 0.570 nan 8.250 nan 0.000 0.607 179 E N 0.454 120.415 120.200 -0.399 0.000 2.136 179 E HA -0.283 4.066 4.350 -0.000 0.000 0.208 179 E C 1.179 177.660 176.600 -0.198 0.000 1.035 179 E CA 2.281 58.548 56.400 -0.221 0.000 0.838 179 E CB -0.140 29.509 29.700 -0.087 0.000 0.748 179 E HN 0.595 nan 8.360 nan 0.000 0.459 180 Y N -0.682 119.586 120.300 -0.054 0.000 2.365 180 Y HA -0.134 4.416 4.550 -0.000 0.000 0.287 180 Y C 1.942 177.832 175.900 -0.017 0.000 1.162 180 Y CA 0.501 58.578 58.100 -0.039 0.000 1.260 180 Y CB -0.630 37.785 38.460 -0.075 0.000 0.976 180 Y HN -0.011 nan 8.280 nan 0.000 0.548 181 L N 0.331 121.580 121.223 0.042 0.000 2.456 181 L HA -0.117 4.223 4.340 -0.000 0.000 0.224 181 L C 1.320 178.237 176.870 0.079 0.000 1.148 181 L CA 1.010 55.917 54.840 0.113 0.000 0.825 181 L CB -0.310 41.750 42.059 0.001 0.000 0.937 181 L HN 0.274 nan 8.230 nan 0.000 0.450 182 D N -1.761 118.676 120.400 0.062 0.000 2.422 182 D HA -0.031 4.609 4.640 -0.000 0.000 0.218 182 D C 2.191 178.534 176.300 0.071 0.000 1.047 182 D CA 1.321 55.373 54.000 0.087 0.000 0.885 182 D CB 0.466 41.333 40.800 0.111 0.000 1.035 182 D HN 0.268 nan 8.370 nan 0.000 0.502 183 T N -1.446 113.153 114.554 0.074 0.000 2.983 183 T HA 0.279 4.629 4.350 -0.000 0.000 0.250 183 T C 1.210 175.944 174.700 0.056 0.000 1.037 183 T CA 0.296 62.433 62.100 0.062 0.000 1.142 183 T CB -0.122 68.792 68.868 0.076 0.000 0.876 183 T HN 0.019 nan 8.240 nan 0.000 0.455 184 A N 4.254 127.126 122.820 0.086 0.000 2.566 184 A HA 0.327 4.647 4.320 -0.000 0.000 0.245 184 A C -0.513 177.090 177.584 0.032 0.000 1.056 184 A CA -0.775 51.297 52.037 0.058 0.000 0.757 184 A CB -0.008 19.034 19.000 0.069 0.000 0.979 184 A HN 0.444 nan 8.150 nan 0.000 0.508 185 P HA -0.040 nan 4.420 nan 0.000 0.220 185 P C 0.487 177.815 177.300 0.046 0.000 1.148 185 P CA 1.697 64.791 63.100 -0.011 0.000 0.803 185 P CB -0.129 31.550 31.700 -0.035 0.000 0.782 186 V N -1.346 118.590 119.914 0.037 0.000 2.971 186 V HA 0.505 4.624 4.120 -0.000 0.000 0.309 186 V C -1.396 174.723 176.094 0.042 0.000 1.130 186 V CA -1.305 61.025 62.300 0.049 0.000 0.964 186 V CB 2.228 34.080 31.823 0.047 0.000 1.029 186 V HN -0.213 nan 8.190 nan 0.000 0.427 187 L N 5.424 126.682 121.223 0.059 0.000 2.334 187 L HA 0.678 5.018 4.340 -0.000 0.000 0.272 187 L C -0.574 176.337 176.870 0.068 0.000 1.020 187 L CA -0.810 54.064 54.840 0.058 0.000 0.812 187 L CB 1.953 44.056 42.059 0.074 0.000 1.264 187 L HN 0.520 nan 8.230 nan 0.000 0.439 188 I N 3.033 123.641 120.570 0.063 0.000 2.439 188 I HA 0.315 4.485 4.170 -0.000 0.000 0.285 188 I C -1.087 175.080 176.117 0.083 0.000 1.021 188 I CA -0.502 60.859 61.300 0.101 0.000 1.091 188 I CB 2.079 40.148 38.000 0.116 0.000 1.242 188 I HN 0.337 nan 8.210 nan 0.000 0.439 189 L N 7.252 128.542 121.223 0.112 0.000 2.276 189 L HA 0.423 4.763 4.340 -0.000 0.000 0.286 189 L C -0.284 176.593 176.870 0.012 0.000 1.024 189 L CA -0.200 54.658 54.840 0.029 0.000 0.826 189 L CB 1.090 43.217 42.059 0.113 0.000 1.211 189 L HN 0.409 nan 8.230 nan 0.000 0.422 190 I N 4.055 124.537 120.570 -0.147 0.000 2.352 190 I HA 0.254 4.424 4.170 -0.000 0.000 0.290 190 I C -0.336 175.582 176.117 -0.332 0.000 1.036 190 I CA 0.338 61.483 61.300 -0.258 0.000 1.336 190 I CB 0.159 37.983 38.000 -0.293 0.000 1.407 190 I HN 0.236 nan 8.210 nan 0.000 0.497 191 F N 5.806 125.636 119.950 -0.201 0.000 2.436 191 F HA 0.454 4.981 4.527 -0.000 0.000 0.340 191 F C 0.493 176.230 175.800 -0.105 0.000 1.113 191 F CA -0.811 57.117 58.000 -0.119 0.000 1.022 191 F CB 1.282 40.224 39.000 -0.098 0.000 1.128 191 F HN 0.362 nan 8.300 nan 0.000 0.466 192 K N 2.555 123.014 120.400 0.098 0.000 2.144 192 K HA 0.458 4.778 4.320 -0.000 0.000 0.270 192 K C -1.139 175.530 176.600 0.114 0.000 1.005 192 K CA -0.843 55.504 56.287 0.099 0.000 0.932 192 K CB 0.936 33.480 32.500 0.075 0.000 1.021 192 K HN 0.597 nan 8.250 nan 0.000 0.462 193 Q N 2.007 121.877 119.800 0.118 0.000 2.398 193 Q HA 0.102 4.442 4.340 -0.000 0.000 0.251 193 Q C 0.465 176.589 176.000 0.207 0.000 0.999 193 Q CA -0.544 55.358 55.803 0.165 0.000 0.874 193 Q CB 1.752 30.649 28.738 0.265 0.000 1.215 193 Q HN 0.654 nan 8.270 nan 0.000 0.470 194 V N 2.996 122.961 119.914 0.085 0.000 3.461 194 V HA -0.017 4.102 4.120 -0.000 0.000 0.267 194 V C 0.186 176.295 176.094 0.025 0.000 1.186 194 V CA 1.128 63.473 62.300 0.075 0.000 1.154 194 V CB -0.640 31.232 31.823 0.081 0.000 0.802 194 V HN 0.875 nan 8.190 nan 0.000 0.474 195 H N -2.071 116.878 119.070 -0.201 0.000 2.950 195 H HA 0.751 5.307 4.556 -0.000 0.000 0.272 195 H C -0.274 174.503 175.328 -0.918 0.000 1.495 195 H CA -0.236 55.389 56.048 -0.705 0.000 1.183 195 H CB 1.243 30.648 29.762 -0.595 0.000 1.867 195 H HN 0.166 nan 8.280 nan 0.000 0.597 196 G N -0.517 107.592 108.800 -1.151 0.000 2.921 196 G HA2 0.566 4.526 3.960 -0.000 0.000 0.291 196 G HA3 0.566 4.526 3.960 -0.000 0.000 0.291 196 G C -2.107 172.287 174.900 -0.844 0.000 1.370 196 G CA -0.890 43.763 45.100 -0.745 0.000 0.847 196 G HN 0.318 nan 8.290 nan 0.000 0.532 197 F N 0.001 119.841 119.950 -0.185 0.000 2.574 197 F HA 0.678 5.204 4.527 -0.000 0.000 0.313 197 F C 0.690 176.453 175.800 -0.060 0.000 1.130 197 F CA -0.601 57.330 58.000 -0.116 0.000 0.936 197 F CB 2.121 41.039 39.000 -0.137 0.000 1.219 197 F HN 0.728 nan 8.300 nan 0.000 0.445 198 A N 1.532 124.424 122.820 0.119 0.000 2.260 198 A HA 0.645 4.965 4.320 -0.000 0.000 0.278 198 A C 1.432 179.065 177.584 0.082 0.000 1.269 198 A CA 0.303 52.389 52.037 0.082 0.000 0.824 198 A CB -0.301 18.729 19.000 0.050 0.000 1.238 198 A HN 1.049 nan 8.150 nan 0.000 0.507 199 A N -0.450 122.400 122.820 0.050 0.000 2.015 199 A HA -0.147 4.172 4.320 -0.000 0.000 0.219 199 A C 1.894 179.495 177.584 0.029 0.000 1.163 199 A CA 1.772 53.829 52.037 0.033 0.000 0.646 199 A CB -0.789 18.225 19.000 0.024 0.000 0.806 199 A HN 0.892 nan 8.150 nan 0.000 0.448 200 N N 0.072 118.794 118.700 0.036 0.000 2.289 200 N HA -0.093 4.647 4.740 -0.000 0.000 0.184 200 N C 1.302 176.839 175.510 0.045 0.000 1.016 200 N CA 1.998 55.069 53.050 0.034 0.000 0.872 200 N CB -0.403 38.103 38.487 0.032 0.000 0.973 200 N HN 0.755 nan 8.380 nan 0.000 0.433 201 G N 0.756 109.603 108.800 0.078 0.000 2.175 201 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.244 201 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.244 201 G C 0.002 175.020 174.900 0.196 0.000 0.982 201 G CA 0.584 45.750 45.100 0.110 0.000 0.641 201 G HN 0.808 nan 8.290 nan 0.000 0.527 202 K N 1.006 121.482 120.400 0.127 0.000 2.295 202 K HA 0.495 4.815 4.320 -0.000 0.000 0.270 202 K C 0.217 176.843 176.600 0.043 0.000 1.011 202 K CA -0.472 55.866 56.287 0.085 0.000 0.953 202 K CB 0.908 33.422 32.500 0.024 0.000 0.956 202 K HN 0.120 nan 8.250 nan 0.000 0.477 203 K N 2.595 122.944 120.400 -0.085 0.000 2.451 203 K HA -0.016 4.303 4.320 -0.000 0.000 0.280 203 K C -0.235 176.197 176.600 -0.279 0.000 1.020 203 K CA 0.199 56.268 56.287 -0.363 0.000 1.008 203 K CB 0.583 32.843 32.500 -0.400 0.000 0.917 203 K HN 0.643 nan 8.250 nan 0.000 0.478 204 K N 0.257 120.443 120.400 -0.357 0.000 2.221 204 K HA 0.425 4.744 4.320 -0.000 0.000 0.243 204 K C -0.727 175.648 176.600 -0.375 0.000 0.968 204 K CA -0.980 55.150 56.287 -0.261 0.000 0.846 204 K CB 1.442 33.864 32.500 -0.129 0.000 1.141 204 K HN 0.089 nan 8.250 nan 0.000 0.434 205 V N 2.279 122.012 119.914 -0.301 0.000 2.465 205 V HA 0.129 4.249 4.120 -0.000 0.000 0.279 205 V C -0.420 175.434 176.094 -0.401 0.000 1.045 205 V CA -0.587 61.418 62.300 -0.491 0.000 0.938 205 V CB 0.601 31.982 31.823 -0.738 0.000 0.986 205 V HN 0.728 nan 8.190 nan 0.000 0.467 206 H N 4.571 123.407 119.070 -0.390 0.000 2.746 206 H HA 0.331 4.887 4.556 -0.000 0.000 0.269 206 H C -0.974 174.201 175.328 -0.255 0.000 1.248 206 H CA -0.597 55.305 56.048 -0.243 0.000 1.258 206 H CB 0.217 29.890 29.762 -0.148 0.000 1.441 206 H HN 0.594 nan 8.280 nan 0.000 0.508 207 Y N 1.495 121.818 120.300 0.040 0.000 2.526 207 Y HA -0.092 4.457 4.550 -0.000 0.000 0.330 207 Y C 0.342 176.245 175.900 0.004 0.000 1.156 207 Y CA -0.121 57.920 58.100 -0.098 0.000 1.419 207 Y CB -0.016 38.402 38.460 -0.070 0.000 1.250 207 Y HN 0.605 nan 8.280 nan 0.000 0.540 208 Y N 0.837 121.234 120.300 0.162 0.000 3.234 208 Y HA -0.380 4.170 4.550 -0.000 0.000 0.207 208 Y C 1.103 177.065 175.900 0.104 0.000 1.316 208 Y CA 0.416 58.588 58.100 0.121 0.000 1.309 208 Y CB -1.960 36.575 38.460 0.126 0.000 1.408 208 Y HN 0.750 nan 8.280 nan 0.000 0.544 209 N N -0.100 118.690 118.700 0.151 0.000 2.084 209 N HA -0.189 4.551 4.740 -0.000 0.000 0.190 209 N C 1.577 177.177 175.510 0.149 0.000 1.030 209 N CA 1.435 54.563 53.050 0.131 0.000 0.849 209 N CB -0.319 38.229 38.487 0.102 0.000 1.012 209 N HN 0.689 nan 8.380 nan 0.000 0.423 210 E N 0.441 120.720 120.200 0.130 0.000 2.058 210 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 210 E C 1.801 178.480 176.600 0.131 0.000 0.997 210 E CA 1.184 57.652 56.400 0.113 0.000 0.801 210 E CB -0.113 29.639 29.700 0.086 0.000 0.746 210 E HN 0.439 nan 8.360 nan 0.000 0.450 211 I N 0.528 121.195 120.570 0.161 0.000 2.179 211 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 211 I C 2.475 178.692 176.117 0.166 0.000 1.088 211 I CA 1.057 62.442 61.300 0.143 0.000 1.357 211 I CB -0.182 37.899 38.000 0.136 0.000 1.051 211 I HN 0.046 nan 8.210 nan 0.000 0.409 212 S N 0.180 116.014 115.700 0.225 0.000 2.370 212 S HA -0.157 4.313 4.470 -0.000 0.000 0.226 212 S C 2.042 176.866 174.600 0.374 0.000 1.033 212 S CA 1.463 59.852 58.200 0.315 0.000 1.011 212 S CB -0.384 63.013 63.200 0.328 0.000 0.852 212 S HN 0.254 nan 8.310 nan 0.000 0.457 213 V N 1.334 121.433 119.914 0.309 0.000 2.591 213 V HA -0.066 4.054 4.120 -0.000 0.000 0.249 213 V C 2.358 178.515 176.094 0.106 0.000 1.053 213 V CA 1.424 63.885 62.300 0.269 0.000 1.068 213 V CB -0.746 31.198 31.823 0.201 0.000 0.689 213 V HN 0.404 nan 8.190 nan 0.000 0.462 214 S N 0.259 116.016 115.700 0.095 0.000 2.356 214 S HA -0.132 4.338 4.470 -0.000 0.000 0.223 214 S C 1.927 176.553 174.600 0.043 0.000 1.032 214 S CA 1.597 59.829 58.200 0.054 0.000 1.005 214 S CB -0.274 62.958 63.200 0.053 0.000 0.867 214 S HN 0.452 nan 8.310 nan 0.000 0.449 215 I N 1.945 122.552 120.570 0.062 0.000 2.091 215 I HA -0.281 3.889 4.170 -0.000 0.000 0.239 215 I C 2.831 178.943 176.117 -0.008 0.000 1.061 215 I CA 1.486 62.811 61.300 0.042 0.000 1.317 215 I CB -1.133 36.911 38.000 0.074 0.000 1.031 215 I HN 0.284 nan 8.210 nan 0.000 0.401 216 A N 0.043 122.822 122.820 -0.068 0.000 1.958 216 A HA -0.335 3.984 4.320 -0.000 0.000 0.221 216 A C 2.587 180.126 177.584 -0.076 0.000 1.178 216 A CA 2.277 54.177 52.037 -0.229 0.000 0.642 216 A CB -1.313 17.347 19.000 -0.568 0.000 0.816 216 A HN 0.691 nan 8.150 nan 0.000 0.453 217 C N -0.906 118.388 119.300 -0.010 0.000 2.486 217 C HA 0.190 4.650 4.460 -0.000 0.000 0.279 217 C C 2.927 177.925 174.990 0.013 0.000 1.302 217 C CA 0.972 60.009 59.018 0.031 0.000 1.720 217 C CB -1.575 26.177 27.740 0.019 0.000 2.030 217 C HN 0.618 nan 8.230 nan 0.000 0.490 218 G N 0.989 109.793 108.800 0.007 0.000 2.503 218 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.221 218 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.221 218 G C 1.632 176.537 174.900 0.008 0.000 1.131 218 G CA 1.299 46.405 45.100 0.009 0.000 0.756 218 G HN 0.613 nan 8.290 nan 0.000 0.572 219 L N -0.488 120.730 121.223 -0.008 0.000 2.056 219 L HA 0.058 4.398 4.340 -0.000 0.000 0.207 219 L C 2.816 179.669 176.870 -0.029 0.000 1.078 219 L CA 0.399 55.231 54.840 -0.014 0.000 0.749 219 L CB -0.449 41.581 42.059 -0.050 0.000 0.901 219 L HN 0.206 nan 8.230 nan 0.000 0.433 220 L N -0.075 121.122 121.223 -0.043 0.000 1.990 220 L HA -0.306 4.034 4.340 -0.000 0.000 0.213 220 L C 2.601 179.453 176.870 -0.029 0.000 1.072 220 L CA 1.613 56.425 54.840 -0.047 0.000 0.755 220 L CB -0.231 41.830 42.059 0.002 0.000 0.889 220 L HN 0.222 nan 8.230 nan 0.000 0.432 221 L N -0.823 120.390 121.223 -0.017 0.000 2.043 221 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 221 L C 2.755 179.608 176.870 -0.028 0.000 1.075 221 L CA 1.350 56.174 54.840 -0.026 0.000 0.752 221 L CB -0.828 41.216 42.059 -0.024 0.000 0.891 221 L HN 0.353 nan 8.230 nan 0.000 0.432 222 A N -0.211 122.605 122.820 -0.007 0.000 1.898 222 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 222 A C 2.528 180.127 177.584 0.025 0.000 1.181 222 A CA 1.647 53.692 52.037 0.013 0.000 0.620 222 A CB -0.651 18.402 19.000 0.089 0.000 0.819 222 A HN 0.399 nan 8.150 nan 0.000 0.442 223 A N -0.182 122.646 122.820 0.013 0.000 1.873 223 A HA 0.016 4.336 4.320 -0.000 0.000 0.215 223 A C 2.147 179.720 177.584 -0.018 0.000 1.186 223 A CA 1.361 53.400 52.037 0.002 0.000 0.616 223 A CB -0.644 18.338 19.000 -0.030 0.000 0.823 223 A HN 0.452 nan 8.150 nan 0.000 0.442 224 L N -0.866 120.334 121.223 -0.037 0.000 2.043 224 L HA -0.277 4.063 4.340 -0.000 0.000 0.212 224 L C 2.866 179.707 176.870 -0.047 0.000 1.075 224 L CA 1.930 56.739 54.840 -0.051 0.000 0.752 224 L CB -0.462 41.561 42.059 -0.059 0.000 0.891 224 L HN 0.502 nan 8.230 nan 0.000 0.432 225 Q N 0.347 120.121 119.800 -0.043 0.000 2.172 225 Q HA -0.193 4.147 4.340 -0.000 0.000 0.200 225 Q C 1.825 177.805 176.000 -0.033 0.000 0.964 225 Q CA 1.798 57.571 55.803 -0.050 0.000 0.855 225 Q CB -0.192 28.501 28.738 -0.075 0.000 0.918 225 Q HN 0.422 nan 8.270 nan 0.000 0.444 226 N N -0.594 118.101 118.700 -0.008 0.000 2.270 226 N HA -0.046 4.694 4.740 -0.000 0.000 0.181 226 N C 1.110 176.628 175.510 0.013 0.000 1.016 226 N CA 1.270 54.334 53.050 0.024 0.000 0.870 226 N CB -0.230 38.305 38.487 0.079 0.000 0.979 226 N HN 0.297 nan 8.380 nan 0.000 0.431 227 A N -0.820 121.998 122.820 -0.003 0.000 2.238 227 A HA 0.397 4.717 4.320 -0.000 0.000 0.208 227 A C 1.329 178.904 177.584 -0.014 0.000 1.177 227 A CA 0.536 52.568 52.037 -0.009 0.000 0.804 227 A CB -0.767 18.218 19.000 -0.025 0.000 0.823 227 A HN 0.497 nan 8.150 nan 0.000 0.482 228 G N -1.242 107.548 108.800 -0.016 0.000 2.149 228 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.235 228 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.235 228 G C -0.151 174.722 174.900 -0.047 0.000 1.018 228 G CA 0.371 45.470 45.100 -0.002 0.000 0.728 228 G HN 0.463 nan 8.290 nan 0.000 0.508 229 L N -0.561 120.608 121.223 -0.090 0.000 2.323 229 L HA 0.885 5.225 4.340 -0.000 0.000 0.265 229 L C 0.669 177.480 176.870 -0.098 0.000 1.012 229 L CA -1.464 53.284 54.840 -0.155 0.000 0.820 229 L CB 2.156 44.098 42.059 -0.195 0.000 1.334 229 L HN 0.316 nan 8.230 nan 0.000 0.427 230 V N -1.921 117.934 119.914 -0.098 0.000 3.019 230 V HA 0.952 5.071 4.120 -0.000 0.000 0.317 230 V C -0.515 175.525 176.094 -0.089 0.000 1.094 230 V CA -0.182 62.077 62.300 -0.070 0.000 1.000 230 V CB 1.900 33.703 31.823 -0.033 0.000 1.060 230 V HN 0.888 nan 8.190 nan 0.000 0.443 231 T N 0.588 115.085 114.554 -0.094 0.000 2.661 231 T HA 0.599 4.949 4.350 -0.000 0.000 0.305 231 T C -1.830 172.778 174.700 -0.153 0.000 1.441 231 T CA 0.268 62.288 62.100 -0.134 0.000 0.999 231 T CB 1.573 70.372 68.868 -0.114 0.000 1.650 231 T HN 2.026 nan 8.240 nan 0.000 0.489 232 V N 1.178 120.963 119.914 -0.215 0.000 2.789 232 V HA 0.717 4.837 4.120 -0.000 0.000 0.311 232 V C -0.460 175.547 176.094 -0.145 0.000 1.073 232 V CA -0.303 61.888 62.300 -0.182 0.000 0.921 232 V CB 2.219 33.904 31.823 -0.230 0.000 1.009 232 V HN 1.029 nan 8.190 nan 0.000 0.426 233 T N 5.070 119.573 114.554 -0.085 0.000 2.776 233 T HA 0.361 4.711 4.350 -0.000 0.000 0.292 233 T C 0.175 174.853 174.700 -0.037 0.000 0.921 233 T CA 0.328 62.396 62.100 -0.054 0.000 1.038 233 T CB -0.309 68.541 68.868 -0.031 0.000 0.910 233 T HN 1.030 nan 8.240 nan 0.000 0.536 234 T N -0.142 114.388 114.554 -0.040 0.000 2.895 234 T HA 0.636 4.986 4.350 -0.000 0.000 0.283 234 T C 0.237 174.939 174.700 0.003 0.000 1.014 234 T CA -1.003 61.098 62.100 0.001 0.000 1.037 234 T CB 1.543 70.430 68.868 0.031 0.000 1.006 234 T HN 0.397 nan 8.240 nan 0.000 0.468 235 T N -0.109 114.461 114.554 0.027 0.000 3.327 235 T HA 0.412 4.762 4.350 -0.000 0.000 0.373 235 T C -2.625 172.090 174.700 0.025 0.000 1.589 235 T CA -1.487 60.622 62.100 0.016 0.000 1.497 235 T CB 0.148 69.040 68.868 0.040 0.000 1.032 235 T HN 0.582 nan 8.240 nan 0.000 0.640 236 P HA 0.128 nan 4.420 nan 0.000 0.259 236 P C 0.150 177.441 177.300 -0.014 0.000 1.211 236 P CA -0.567 62.536 63.100 0.006 0.000 0.810 236 P CB 0.415 32.121 31.700 0.011 0.000 0.815 237 L N 3.967 125.169 121.223 -0.034 0.000 2.540 237 L HA 0.007 4.347 4.340 -0.000 0.000 0.276 237 L C 1.229 178.076 176.870 -0.037 0.000 1.212 237 L CA 0.848 55.666 54.840 -0.037 0.000 0.893 237 L CB -0.787 41.203 42.059 -0.114 0.000 1.138 237 L HN 0.573 nan 8.230 nan 0.000 0.491 238 N N 2.099 120.789 118.700 -0.017 0.000 2.828 238 N HA -0.227 4.512 4.740 -0.000 0.000 0.248 238 N C 0.498 175.999 175.510 -0.014 0.000 1.044 238 N CA 1.185 54.226 53.050 -0.016 0.000 0.851 238 N CB -1.069 37.401 38.487 -0.028 0.000 1.136 238 N HN 0.799 nan 8.380 nan 0.000 0.572 239 C N -0.924 118.368 119.300 -0.014 0.000 2.906 239 C HA 0.241 4.701 4.460 -0.000 0.000 0.274 239 C C 2.459 177.450 174.990 0.001 0.000 1.257 239 C CA 0.161 59.175 59.018 -0.008 0.000 1.695 239 C CB -0.832 26.903 27.740 -0.009 0.000 1.958 239 C HN 0.580 nan 8.230 nan 0.000 0.619 240 G N 3.083 111.881 108.800 -0.003 0.000 2.639 240 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.216 240 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.216 240 G C -0.443 174.490 174.900 0.055 0.000 1.267 240 G CA 1.248 46.353 45.100 0.009 0.000 0.801 240 G HN 0.338 nan 8.290 nan 0.000 0.592 241 P HA -0.095 nan 4.420 nan 0.000 0.215 241 P C 1.975 179.307 177.300 0.053 0.000 1.157 241 P CA 1.337 64.468 63.100 0.053 0.000 0.874 241 P CB -0.106 31.615 31.700 0.034 0.000 0.790 242 R N -0.901 119.622 120.500 0.038 0.000 2.096 242 R HA -0.048 4.292 4.340 -0.000 0.000 0.235 242 R C 2.268 178.600 176.300 0.054 0.000 1.127 242 R CA 1.086 57.206 56.100 0.034 0.000 0.968 242 R CB -0.874 29.436 30.300 0.017 0.000 0.861 242 R HN 0.252 nan 8.270 nan 0.000 0.440 243 L N -0.229 121.041 121.223 0.079 0.000 2.240 243 L HA -0.035 4.305 4.340 -0.000 0.000 0.211 243 L C 2.650 179.635 176.870 0.191 0.000 1.106 243 L CA 0.734 55.648 54.840 0.124 0.000 0.793 243 L CB -0.327 41.805 42.059 0.123 0.000 0.927 243 L HN 0.131 nan 8.230 nan 0.000 0.446 244 R N 0.403 121.026 120.500 0.204 0.000 2.088 244 R HA -0.167 4.172 4.340 -0.000 0.000 0.232 244 R C 2.252 178.569 176.300 0.029 0.000 1.136 244 R CA 2.074 58.267 56.100 0.154 0.000 0.926 244 R CB -0.397 29.988 30.300 0.141 0.000 0.837 244 R HN 0.100 nan 8.270 nan 0.000 0.429 245 V N 2.081 122.015 119.914 0.033 0.000 2.282 245 V HA -0.299 3.821 4.120 -0.000 0.000 0.249 245 V C 2.465 178.564 176.094 0.009 0.000 1.057 245 V CA 1.972 64.278 62.300 0.010 0.000 1.032 245 V CB -0.707 31.125 31.823 0.016 0.000 0.645 245 V HN 0.470 nan 8.190 nan 0.000 0.447 246 L N -0.438 120.802 121.223 0.028 0.000 2.079 246 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 246 L C 1.879 178.760 176.870 0.019 0.000 1.081 246 L CA 2.073 56.929 54.840 0.027 0.000 0.752 246 L CB -0.184 41.899 42.059 0.040 0.000 0.896 246 L HN 0.346 nan 8.230 nan 0.000 0.433 247 L N -0.257 120.975 121.223 0.015 0.000 2.653 247 L HA 0.238 4.578 4.340 -0.000 0.000 0.231 247 L C 1.203 178.032 176.870 -0.069 0.000 1.153 247 L CA 0.340 55.175 54.840 -0.008 0.000 0.933 247 L CB -0.253 41.820 42.059 0.024 0.000 1.175 247 L HN 0.429 nan 8.230 nan 0.000 0.473 248 G N 0.960 109.724 108.800 -0.061 0.000 2.356 248 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.296 248 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.296 248 G C 0.140 174.960 174.900 -0.133 0.000 1.022 248 G CA 0.047 45.103 45.100 -0.075 0.000 0.961 248 G HN 0.202 nan 8.290 nan 0.000 0.510 249 R N -0.141 120.236 120.500 -0.205 0.000 2.457 249 R HA 0.548 4.888 4.340 -0.000 0.000 0.284 249 R C -2.040 174.125 176.300 -0.225 0.000 1.024 249 R CA -2.467 53.439 56.100 -0.323 0.000 1.025 249 R CB 0.391 30.284 30.300 -0.678 0.000 1.063 249 R HN 0.191 nan 8.270 nan 0.000 0.493 250 P HA 0.091 nan 4.420 nan 0.000 0.276 250 P C 0.543 177.764 177.300 -0.132 0.000 1.261 250 P CA -0.381 62.637 63.100 -0.137 0.000 0.800 250 P CB 0.517 32.172 31.700 -0.074 0.000 1.066 251 S N -0.133 115.578 115.700 0.018 0.000 2.447 251 S HA -0.196 4.273 4.470 -0.000 0.000 0.233 251 S C 1.465 176.107 174.600 0.070 0.000 1.006 251 S CA 0.905 59.138 58.200 0.054 0.000 0.957 251 S CB -1.304 61.958 63.200 0.103 0.000 0.773 251 S HN 0.647 nan 8.310 nan 0.000 0.507 252 H N 0.205 119.292 119.070 0.029 0.000 2.543 252 H HA 0.390 4.946 4.556 -0.000 0.000 0.269 252 H C -0.162 175.131 175.328 -0.059 0.000 1.005 252 H CA 0.036 56.034 56.048 -0.082 0.000 1.146 252 H CB -0.339 29.163 29.762 -0.433 0.000 1.353 252 H HN 0.526 nan 8.280 nan 0.000 0.595 253 E N 1.621 121.634 120.200 -0.311 0.000 2.183 253 E HA 0.394 4.744 4.350 -0.000 0.000 0.271 253 E C -0.607 176.078 176.600 0.142 0.000 0.919 253 E CA -0.754 55.574 56.400 -0.121 0.000 0.781 253 E CB 1.971 31.510 29.700 -0.268 0.000 1.140 253 E HN 0.295 nan 8.360 nan 0.000 0.402 254 K N 2.258 122.798 120.400 0.232 0.000 2.371 254 K HA 0.337 4.657 4.320 -0.000 0.000 0.251 254 K C -0.764 175.852 176.600 0.026 0.000 0.934 254 K CA -1.081 55.316 56.287 0.185 0.000 0.798 254 K CB 2.138 34.681 32.500 0.072 0.000 1.204 254 K HN 0.273 nan 8.250 nan 0.000 0.427 255 L N 2.898 123.963 121.223 -0.262 0.000 2.490 255 L HA -0.003 4.337 4.340 -0.000 0.000 0.274 255 L C 0.408 177.076 176.870 -0.338 0.000 1.201 255 L CA 0.417 54.818 54.840 -0.731 0.000 0.869 255 L CB 0.448 42.120 42.059 -0.645 0.000 1.123 255 L HN 0.764 nan 8.230 nan 0.000 0.484 256 L N 5.453 126.474 121.223 -0.336 0.000 2.586 256 L HA 0.404 4.744 4.340 -0.000 0.000 0.204 256 L C -0.180 176.602 176.870 -0.146 0.000 1.053 256 L CA 0.794 55.532 54.840 -0.170 0.000 0.856 256 L CB 0.881 42.873 42.059 -0.113 0.000 1.192 256 L HN 0.491 nan 8.230 nan 0.000 0.484 257 V N -1.545 118.261 119.914 -0.179 0.000 3.049 257 V HA 0.488 4.607 4.120 -0.000 0.000 0.309 257 V C -1.452 174.565 176.094 -0.127 0.000 1.148 257 V CA -0.841 61.389 62.300 -0.118 0.000 0.990 257 V CB 2.025 33.809 31.823 -0.065 0.000 1.039 257 V HN 0.067 nan 8.190 nan 0.000 0.430 258 L N 4.163 125.339 121.223 -0.079 0.000 2.317 258 L HA 0.690 5.030 4.340 -0.000 0.000 0.281 258 L C -1.234 175.611 176.870 -0.042 0.000 1.024 258 L CA -0.735 54.077 54.840 -0.047 0.000 0.810 258 L CB 1.429 43.482 42.059 -0.009 0.000 1.240 258 L HN 0.713 nan 8.230 nan 0.000 0.427 259 L N 6.545 127.748 121.223 -0.032 0.000 2.404 259 L HA 0.507 4.847 4.340 -0.000 0.000 0.272 259 L C -2.486 174.348 176.870 -0.060 0.000 0.980 259 L CA -1.694 53.108 54.840 -0.064 0.000 0.836 259 L CB 2.043 44.080 42.059 -0.036 0.000 1.238 259 L HN 0.428 nan 8.230 nan 0.000 0.408 260 P HA 0.250 nan 4.420 nan 0.000 0.286 260 P C -0.806 176.432 177.300 -0.105 0.000 1.269 260 P CA -0.289 62.750 63.100 -0.101 0.000 0.787 260 P CB 2.114 33.679 31.700 -0.224 0.000 0.920 261 V N 3.027 122.906 119.914 -0.058 0.000 2.604 261 V HA 0.893 5.013 4.120 -0.000 0.000 0.305 261 V C 0.729 176.774 176.094 -0.081 0.000 1.043 261 V CA -0.023 62.231 62.300 -0.076 0.000 0.888 261 V CB 1.472 33.258 31.823 -0.062 0.000 0.995 261 V HN 1.009 nan 8.190 nan 0.000 0.429 262 G N 2.484 111.208 108.800 -0.127 0.000 2.360 262 G HA2 0.314 4.274 3.960 -0.000 0.000 0.276 262 G HA3 0.314 4.274 3.960 -0.000 0.000 0.276 262 G C -1.955 172.795 174.900 -0.251 0.000 1.256 262 G CA -0.724 44.258 45.100 -0.196 0.000 0.890 262 G HN 0.366 nan 8.290 nan 0.000 0.486 263 Y N 2.093 122.399 120.300 0.010 0.000 2.309 263 Y HA 0.456 5.006 4.550 -0.000 0.000 0.327 263 Y C -1.471 174.442 175.900 0.022 0.000 1.172 263 Y CA -1.742 56.366 58.100 0.013 0.000 1.280 263 Y CB 0.836 39.304 38.460 0.013 0.000 1.234 263 Y HN 0.227 nan 8.280 nan 0.000 0.512 264 P HA -0.004 nan 4.420 nan 0.000 0.267 264 P C -0.527 176.853 177.300 0.134 0.000 1.200 264 P CA -0.019 63.161 63.100 0.132 0.000 0.772 264 P CB 0.804 32.567 31.700 0.105 0.000 0.855 265 S N 2.134 117.915 115.700 0.135 0.000 2.592 265 S HA 0.137 4.607 4.470 -0.000 0.000 0.271 265 S C 1.715 176.344 174.600 0.049 0.000 1.326 265 S CA -0.596 57.664 58.200 0.100 0.000 1.024 265 S CB 0.384 63.661 63.200 0.127 0.000 0.921 265 S HN 0.376 nan 8.310 nan 0.000 0.527 266 R N 1.432 121.945 120.500 0.022 0.000 2.136 266 R HA -0.199 4.141 4.340 -0.000 0.000 0.242 266 R C 0.907 177.188 176.300 -0.031 0.000 1.131 266 R CA 2.133 58.229 56.100 -0.006 0.000 0.937 266 R CB -0.582 29.710 30.300 -0.014 0.000 0.863 266 R HN 0.765 nan 8.270 nan 0.000 0.435 267 D N -0.225 120.142 120.400 -0.055 0.000 2.344 267 D HA 0.090 4.730 4.640 -0.000 0.000 0.242 267 D C -0.321 175.853 176.300 -0.210 0.000 1.159 267 D CA -0.017 53.911 54.000 -0.119 0.000 0.859 267 D CB -0.160 40.561 40.800 -0.132 0.000 0.925 267 D HN 0.161 nan 8.370 nan 0.000 0.510 268 A N 0.697 123.446 122.820 -0.118 0.000 2.488 268 A HA 0.495 4.815 4.320 -0.000 0.000 0.249 268 A C 0.798 178.295 177.584 -0.146 0.000 1.083 268 A CA -0.089 51.883 52.037 -0.110 0.000 0.768 268 A CB 0.063 19.113 19.000 0.083 0.000 1.017 268 A HN 0.378 nan 8.150 nan 0.000 0.496 269 T N -1.011 113.405 114.554 -0.229 0.000 2.926 269 T HA 0.772 5.122 4.350 -0.000 0.000 0.289 269 T C -0.240 174.520 174.700 0.099 0.000 1.054 269 T CA -0.070 61.974 62.100 -0.093 0.000 1.015 269 T CB 1.197 69.958 68.868 -0.178 0.000 1.167 269 T HN 1.847 nan 8.240 nan 0.000 0.526 270 V N -2.047 117.912 119.914 0.075 0.000 3.049 270 V HA 0.832 4.952 4.120 -0.000 0.000 0.309 270 V C -2.953 173.182 176.094 0.069 0.000 1.148 270 V CA -2.368 59.993 62.300 0.102 0.000 0.990 270 V CB 0.928 32.794 31.823 0.070 0.000 1.039 270 V HN 0.933 nan 8.190 nan 0.000 0.430 271 P HA 0.284 nan 4.420 nan 0.000 0.271 271 P C -0.693 176.628 177.300 0.036 0.000 1.220 271 P CA 0.263 63.395 63.100 0.054 0.000 0.768 271 P CB 0.460 32.196 31.700 0.060 0.000 0.848 272 D N 3.019 123.435 120.400 0.027 0.000 2.597 272 D HA 0.095 4.735 4.640 -0.000 0.000 0.228 272 D C -0.371 175.940 176.300 0.019 0.000 1.120 272 D CA 0.157 54.169 54.000 0.019 0.000 1.083 272 D CB -0.814 39.995 40.800 0.014 0.000 1.116 272 D HN 0.245 nan 8.370 nan 0.000 0.487 273 L N 2.523 123.757 121.223 0.020 0.000 2.343 273 L HA 0.414 4.754 4.340 -0.000 0.000 0.275 273 L C 0.678 177.557 176.870 0.015 0.000 1.056 273 L CA -0.997 53.854 54.840 0.019 0.000 0.804 273 L CB 1.203 43.275 42.059 0.022 0.000 1.203 273 L HN -0.062 nan 8.230 nan 0.000 0.440 274 K N 2.807 123.216 120.400 0.016 0.000 2.159 274 K HA 0.499 4.818 4.320 -0.000 0.000 0.266 274 K C -0.542 176.069 176.600 0.018 0.000 0.975 274 K CA -0.729 55.568 56.287 0.016 0.000 0.865 274 K CB 1.643 34.153 32.500 0.016 0.000 1.087 274 K HN 0.478 nan 8.250 nan 0.000 0.446 275 R N 1.348 121.862 120.500 0.023 0.000 2.641 275 R HA 0.131 4.471 4.340 -0.000 0.000 0.269 275 R C 0.255 176.571 176.300 0.028 0.000 1.074 275 R CA -0.178 55.939 56.100 0.028 0.000 1.133 275 R CB 0.592 30.917 30.300 0.042 0.000 1.029 275 R HN 0.379 nan 8.270 nan 0.000 0.488 276 K N 1.215 121.628 120.400 0.023 0.000 2.326 276 K HA 0.143 4.463 4.320 -0.000 0.000 0.275 276 K C -0.072 176.538 176.600 0.017 0.000 1.018 276 K CA -0.273 56.023 56.287 0.016 0.000 0.962 276 K CB 0.902 33.407 32.500 0.009 0.000 0.953 276 K HN 0.590 nan 8.250 nan 0.000 0.475 277 A N 2.581 125.408 122.820 0.011 0.000 2.498 277 A HA -0.025 4.295 4.320 -0.000 0.000 0.239 277 A C 1.220 178.800 177.584 -0.006 0.000 1.068 277 A CA -0.279 51.762 52.037 0.006 0.000 0.766 277 A CB 0.103 19.106 19.000 0.004 0.000 1.003 277 A HN 0.867 nan 8.150 nan 0.000 0.497 278 L N 1.439 122.650 121.223 -0.021 0.000 2.151 278 L HA -0.228 4.111 4.340 -0.000 0.000 0.215 278 L C 1.645 178.499 176.870 -0.027 0.000 1.084 278 L CA 2.862 57.679 54.840 -0.038 0.000 0.764 278 L CB -0.510 41.509 42.059 -0.067 0.000 0.891 278 L HN 0.867 nan 8.230 nan 0.000 0.435 279 D N -2.192 118.196 120.400 -0.019 0.000 2.336 279 D HA -0.115 4.525 4.640 -0.000 0.000 0.229 279 D C 1.419 177.711 176.300 -0.014 0.000 1.061 279 D CA 0.508 54.498 54.000 -0.016 0.000 0.875 279 D CB -0.279 40.514 40.800 -0.011 0.000 0.904 279 D HN 0.582 nan 8.370 nan 0.000 0.525 280 Q N -0.180 119.612 119.800 -0.012 0.000 2.217 280 Q HA 0.296 4.636 4.340 -0.000 0.000 0.217 280 Q C 1.526 177.519 176.000 -0.011 0.000 0.844 280 Q CA 0.058 55.855 55.803 -0.010 0.000 0.957 280 Q CB 0.683 29.418 28.738 -0.006 0.000 1.127 280 Q HN 0.536 nan 8.270 nan 0.000 0.503 281 I N -4.350 116.211 120.570 -0.014 0.000 4.471 281 I HA 0.333 4.503 4.170 -0.000 0.000 0.326 281 I C 0.510 176.616 176.117 -0.019 0.000 1.300 281 I CA -0.234 61.057 61.300 -0.014 0.000 1.237 281 I CB 0.619 38.613 38.000 -0.010 0.000 1.195 281 I HN -0.027 nan 8.210 nan 0.000 0.427 282 M N 3.047 122.632 119.600 -0.024 0.000 2.294 282 M HA 0.612 5.092 4.480 -0.000 0.000 0.335 282 M C -1.755 174.526 176.300 -0.031 0.000 1.079 282 M CA -0.632 54.652 55.300 -0.028 0.000 0.982 282 M CB 2.219 34.801 32.600 -0.030 0.000 1.651 282 M HN -0.068 nan 8.290 nan 0.000 0.437 283 V N 3.837 123.728 119.914 -0.039 0.000 2.487 283 V HA 0.434 4.554 4.120 -0.000 0.000 0.298 283 V C -0.245 175.804 176.094 -0.074 0.000 1.028 283 V CA -0.638 61.630 62.300 -0.053 0.000 0.860 283 V CB 1.944 33.736 31.823 -0.053 0.000 0.991 283 V HN 0.862 nan 8.190 nan 0.000 0.427 284 T N 4.576 119.070 114.554 -0.099 0.000 2.799 284 T HA 0.578 4.928 4.350 -0.000 0.000 0.286 284 T C -0.309 174.192 174.700 -0.332 0.000 0.973 284 T CA -0.249 61.761 62.100 -0.150 0.000 1.035 284 T CB 1.344 70.157 68.868 -0.090 0.000 0.932 284 T HN 0.392 nan 8.240 nan 0.000 0.469 285 V N 5.121 124.836 119.914 -0.330 0.000 2.444 285 V HA 0.443 4.563 4.120 -0.000 0.000 0.294 285 V C -0.467 175.419 176.094 -0.347 0.000 1.022 285 V CA -0.928 61.153 62.300 -0.365 0.000 0.850 285 V CB 1.129 32.855 31.823 -0.161 0.000 0.992 285 V HN 0.948 nan 8.190 nan 0.000 0.426 286 H N 0.000 119.067 119.070 -0.005 0.000 2.539 286 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 286 H CA 0.000 56.045 56.048 -0.005 0.000 1.023 286 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 286 H HN 0.000 nan 8.280 nan 0.000 0.496