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 1ciz_1_A DATA FIRST_RESID 83 DATA SEQUENCE FRTFPGIPKW RKTHLTYRIV NYTPDLPKDA VDSAVEKALK VWEEVTPLTF DATA SEQUENCE SRLYEGEADI MISFAVREHG DFYPFDGPGN VLAHAYAPGP GINGDAHFDD DATA SEQUENCE DEQWTKDTTG TNLFLVAAHE IGHSLGLFHS ANTEALMYPL YHSLTDLTRF DATA SEQUENCE RLSQDDINGI QSLYGPPP 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 83 F HA 0.000 nan 4.527 nan 0.000 0.279 83 F C 0.000 175.818 175.800 0.031 0.000 0.967 83 F CA 0.000 58.026 58.000 0.044 0.000 1.383 83 F CB 0.000 39.033 39.000 0.054 0.000 1.145 84 R N 0.998 121.641 120.500 0.238 0.000 2.686 84 R HA 0.681 5.022 4.340 0.002 0.000 0.283 84 R C -0.755 175.693 176.300 0.247 0.000 0.978 84 R CA -0.644 55.550 56.100 0.155 0.000 0.897 84 R CB 2.545 32.932 30.300 0.144 0.000 1.192 84 R HN 0.976 nan 8.270 nan 0.000 0.457 85 T N -1.097 113.580 114.554 0.205 0.000 2.849 85 T HA 0.470 4.821 4.350 0.002 0.000 0.276 85 T C 0.210 174.888 174.700 -0.037 0.000 0.971 85 T CA -0.528 61.630 62.100 0.097 0.000 0.949 85 T CB 0.471 69.422 68.868 0.138 0.000 1.093 85 T HN 0.178 nan 8.240 nan 0.000 0.545 86 F N 1.457 121.408 119.950 0.001 0.000 2.406 86 F HA 0.408 4.936 4.527 0.001 0.000 0.327 86 F C -1.853 173.841 175.800 -0.176 0.000 1.153 86 F CA -2.084 55.798 58.000 -0.198 0.000 1.218 86 F CB -0.133 38.736 39.000 -0.218 0.000 1.215 86 F HN 0.358 nan 8.300 nan 0.000 0.570 87 P HA 0.117 nan 4.420 nan 0.000 0.262 87 P C 0.496 177.775 177.300 -0.036 0.000 1.182 87 P CA 0.959 64.029 63.100 -0.050 0.000 0.761 87 P CB 0.312 31.955 31.700 -0.095 0.000 0.795 88 G N 3.591 112.369 108.800 -0.036 0.000 2.162 88 G HA2 -0.318 3.643 3.960 0.002 0.000 0.260 88 G HA3 -0.318 3.643 3.960 0.002 0.000 0.260 88 G C 0.491 175.368 174.900 -0.038 0.000 0.976 88 G CA -0.053 45.021 45.100 -0.044 0.000 0.655 88 G HN 0.656 nan 8.290 nan 0.000 0.533 89 I N -0.155 120.411 120.570 -0.008 0.000 5.026 89 I HA -0.176 3.994 4.170 0.002 0.000 0.126 89 I C -1.195 174.896 176.117 -0.043 0.000 1.267 89 I CA 0.493 61.794 61.300 0.001 0.000 2.647 89 I CB -1.439 36.556 38.000 -0.008 0.000 2.149 89 I HN 0.284 nan 8.210 nan 0.000 0.322 90 P HA 0.234 nan 4.420 nan 0.000 0.268 90 P C -0.383 176.822 177.300 -0.160 0.000 1.204 90 P CA 0.205 63.215 63.100 -0.150 0.000 0.768 90 P CB 1.159 32.720 31.700 -0.233 0.000 0.842 91 K N 1.250 121.526 120.400 -0.207 0.000 2.555 91 K HA 0.434 4.755 4.320 0.002 0.000 0.279 91 K C -1.333 175.168 176.600 -0.164 0.000 0.986 91 K CA -1.097 55.091 56.287 -0.165 0.000 0.880 91 K CB 0.772 33.178 32.500 -0.156 0.000 1.474 91 K HN 0.192 nan 8.250 nan 0.000 0.433 92 W N 1.374 122.828 121.300 0.258 0.000 2.216 92 W HA 0.314 4.974 4.660 0.000 0.000 0.326 92 W C 0.469 177.101 176.519 0.189 0.000 1.319 92 W CA -0.543 56.912 57.345 0.183 0.000 1.213 92 W CB 0.708 30.231 29.460 0.105 0.000 1.171 92 W HN 0.326 nan 8.180 nan 0.000 0.557 93 R N 3.344 124.041 120.500 0.329 0.000 3.472 93 R HA 0.187 4.528 4.340 0.002 0.000 0.322 93 R C -0.721 175.687 176.300 0.180 0.000 1.330 93 R CA -0.389 55.835 56.100 0.206 0.000 1.387 93 R CB -0.125 30.244 30.300 0.115 0.000 1.446 93 R HN 0.493 nan 8.270 nan 0.000 0.628 94 K N -2.226 118.295 120.400 0.202 0.000 2.653 94 K HA 0.118 4.439 4.320 0.002 0.000 0.274 94 K C -0.070 176.544 176.600 0.023 0.000 0.974 94 K CA -0.800 55.545 56.287 0.096 0.000 0.868 94 K CB 1.035 33.572 32.500 0.061 0.000 1.408 94 K HN 0.000 nan 8.250 nan 0.000 0.397 95 T N -3.215 111.321 114.554 -0.030 0.000 3.010 95 T HA 0.059 4.410 4.350 0.002 0.000 0.257 95 T C 0.140 174.707 174.700 -0.223 0.000 1.020 95 T CA -0.010 62.003 62.100 -0.145 0.000 0.938 95 T CB -0.231 68.588 68.868 -0.082 0.000 1.049 95 T HN 0.664 nan 8.240 nan 0.000 0.522 96 H N 1.323 120.265 119.070 -0.215 0.000 2.690 96 H HA 0.499 5.056 4.556 0.001 0.000 0.289 96 H C -1.175 173.976 175.328 -0.295 0.000 1.089 96 H CA -0.720 55.180 56.048 -0.247 0.000 1.299 96 H CB 0.334 30.011 29.762 -0.141 0.000 1.405 96 H HN 0.062 nan 8.280 nan 0.000 0.463 97 L N 4.279 124.877 121.223 -1.041 0.000 2.334 97 L HA 0.294 4.635 4.340 0.002 0.000 0.272 97 L C 0.678 177.149 176.870 -0.665 0.000 1.020 97 L CA -0.537 53.782 54.840 -0.869 0.000 0.812 97 L CB 1.814 43.346 42.059 -0.878 0.000 1.264 97 L HN 0.722 nan 8.230 nan 0.000 0.439 98 T N -0.926 113.399 114.554 -0.382 0.000 2.932 98 T HA 0.783 5.134 4.350 0.002 0.000 0.289 98 T C -0.798 173.932 174.700 0.050 0.000 1.039 98 T CA -0.614 61.407 62.100 -0.130 0.000 1.024 98 T CB 1.779 70.553 68.868 -0.156 0.000 1.090 98 T HN 0.434 nan 8.240 nan 0.000 0.496 99 Y N -0.670 119.585 120.300 -0.076 0.000 2.553 99 Y HA 0.826 5.377 4.550 0.001 0.000 0.347 99 Y C -0.671 175.167 175.900 -0.103 0.000 1.019 99 Y CA -1.564 56.492 58.100 -0.073 0.000 1.032 99 Y CB 1.748 40.164 38.460 -0.073 0.000 1.284 99 Y HN 0.997 nan 8.280 nan 0.000 0.466 100 R N 3.628 124.116 120.500 -0.020 0.000 2.575 100 R HA 0.623 4.964 4.340 0.002 0.000 0.293 100 R C -1.873 174.436 176.300 0.016 0.000 0.983 100 R CA -0.788 55.236 56.100 -0.127 0.000 0.887 100 R CB 1.414 31.660 30.300 -0.090 0.000 1.184 100 R HN 0.968 nan 8.270 nan 0.000 0.445 101 I N 5.856 126.418 120.570 -0.013 0.000 2.281 101 I HA 0.080 4.251 4.170 0.002 0.000 0.293 101 I C 1.265 177.374 176.117 -0.014 0.000 1.085 101 I CA -0.411 60.868 61.300 -0.035 0.000 1.257 101 I CB 1.516 39.438 38.000 -0.130 0.000 1.430 101 I HN 0.538 nan 8.210 nan 0.000 0.489 102 V N 5.315 125.243 119.914 0.023 0.000 2.427 102 V HA -0.167 3.954 4.120 0.002 0.000 0.248 102 V C 0.692 176.848 176.094 0.104 0.000 1.051 102 V CA 1.514 63.857 62.300 0.073 0.000 1.048 102 V CB -1.167 30.706 31.823 0.084 0.000 0.666 102 V HN 1.009 nan 8.190 nan 0.000 0.456 103 N N -2.311 116.430 118.700 0.068 0.000 3.277 103 N HA 0.346 5.087 4.740 0.002 0.000 0.278 103 N C -1.591 173.927 175.510 0.013 0.000 1.544 103 N CA -0.929 52.212 53.050 0.150 0.000 0.869 103 N CB 1.206 39.802 38.487 0.181 0.000 1.584 103 N HN 0.015 nan 8.380 nan 0.000 0.564 104 Y N -1.160 119.166 120.300 0.043 0.000 2.457 104 Y HA 0.495 5.046 4.550 0.002 0.000 0.343 104 Y C 0.454 176.038 175.900 -0.526 0.000 0.994 104 Y CA -0.799 57.143 58.100 -0.263 0.000 1.031 104 Y CB 2.385 40.746 38.460 -0.166 0.000 1.246 104 Y HN 0.655 nan 8.280 nan 0.000 0.449 105 T N 3.937 117.805 114.554 -1.144 0.000 2.940 105 T HA 0.074 4.424 4.350 0.002 0.000 0.309 105 T C -1.660 172.887 174.700 -0.254 0.000 1.056 105 T CA -1.026 60.638 62.100 -0.727 0.000 1.137 105 T CB 0.569 68.899 68.868 -0.898 0.000 0.976 105 T HN 0.456 nan 8.240 nan 0.000 0.547 106 P HA 0.034 nan 4.420 nan 0.000 0.226 106 P C 0.702 177.981 177.300 -0.035 0.000 1.153 106 P CA 0.566 63.637 63.100 -0.049 0.000 0.777 106 P CB 0.177 31.870 31.700 -0.012 0.000 0.794 107 D N -1.025 119.361 120.400 -0.023 0.000 2.277 107 D HA 0.061 4.702 4.640 0.002 0.000 0.208 107 D C 0.783 177.094 176.300 0.019 0.000 0.962 107 D CA 0.814 54.828 54.000 0.024 0.000 0.865 107 D CB 0.252 41.113 40.800 0.102 0.000 0.939 107 D HN 0.232 nan 8.370 nan 0.000 0.510 108 L N 0.170 121.388 121.223 -0.009 0.000 2.393 108 L HA 0.387 4.728 4.340 0.002 0.000 0.260 108 L C -2.432 174.423 176.870 -0.026 0.000 1.002 108 L CA -2.139 52.701 54.840 -0.000 0.000 0.818 108 L CB 2.507 44.579 42.059 0.021 0.000 1.369 108 L HN -0.326 nan 8.230 nan 0.000 0.412 109 P HA 0.137 nan 4.420 nan 0.000 0.270 109 P C -0.046 177.228 177.300 -0.045 0.000 1.223 109 P CA -0.353 62.719 63.100 -0.047 0.000 0.785 109 P CB 0.634 32.312 31.700 -0.036 0.000 0.923 110 K N 1.139 121.461 120.400 -0.131 0.000 2.103 110 K HA -0.187 4.134 4.320 0.002 0.000 0.207 110 K C 1.509 178.116 176.600 0.012 0.000 1.048 110 K CA 1.825 58.004 56.287 -0.179 0.000 0.930 110 K CB -0.390 31.778 32.500 -0.553 0.000 0.716 110 K HN 0.653 nan 8.250 nan 0.000 0.444 111 D N 1.038 121.429 120.400 -0.014 0.000 2.144 111 D HA -0.166 4.475 4.640 0.002 0.000 0.199 111 D C 1.739 178.063 176.300 0.040 0.000 0.984 111 D CA 1.439 55.453 54.000 0.023 0.000 0.834 111 D CB -0.079 40.722 40.800 0.002 0.000 0.955 111 D HN 0.145 nan 8.370 nan 0.000 0.465 112 A N 1.115 123.954 122.820 0.031 0.000 1.968 112 A HA -0.008 4.313 4.320 0.002 0.000 0.217 112 A C 2.560 180.176 177.584 0.053 0.000 1.169 112 A CA 1.568 53.626 52.037 0.035 0.000 0.638 112 A CB -0.791 18.226 19.000 0.028 0.000 0.812 112 A HN 0.258 nan 8.150 nan 0.000 0.446 113 V N 0.053 120.020 119.914 0.087 0.000 2.379 113 V HA -0.185 3.935 4.120 0.002 0.000 0.245 113 V C 1.767 177.920 176.094 0.098 0.000 1.044 113 V CA 2.817 65.170 62.300 0.089 0.000 1.036 113 V CB -0.736 31.141 31.823 0.090 0.000 0.664 113 V HN 0.469 nan 8.190 nan 0.000 0.453 114 D N 0.408 120.913 120.400 0.175 0.000 2.123 114 D HA -0.162 4.479 4.640 0.002 0.000 0.196 114 D C 2.421 178.772 176.300 0.085 0.000 0.992 114 D CA 1.885 55.980 54.000 0.159 0.000 0.833 114 D CB -0.481 40.435 40.800 0.193 0.000 0.954 114 D HN 0.577 nan 8.370 nan 0.000 0.455 115 S N -0.039 115.696 115.700 0.058 0.000 2.359 115 S HA -0.191 4.280 4.470 0.002 0.000 0.224 115 S C 2.046 176.648 174.600 0.003 0.000 1.035 115 S CA 1.717 59.926 58.200 0.015 0.000 1.018 115 S CB -0.275 62.923 63.200 -0.003 0.000 0.876 115 S HN 0.248 nan 8.310 nan 0.000 0.448 116 A N 0.706 123.547 122.820 0.034 0.000 1.902 116 A HA 0.000 4.321 4.320 0.002 0.000 0.217 116 A C 2.387 180.030 177.584 0.099 0.000 1.181 116 A CA 1.838 53.940 52.037 0.109 0.000 0.623 116 A CB -1.065 17.983 19.000 0.080 0.000 0.818 116 A HN 0.476 nan 8.150 nan 0.000 0.443 117 V N 0.041 119.945 119.914 -0.016 0.000 2.307 117 V HA -0.265 3.856 4.120 0.002 0.000 0.245 117 V C 2.416 178.420 176.094 -0.149 0.000 1.045 117 V CA 2.326 64.563 62.300 -0.105 0.000 1.024 117 V CB -0.880 30.866 31.823 -0.129 0.000 0.651 117 V HN 0.657 nan 8.190 nan 0.000 0.449 118 E N -0.155 119.996 120.200 -0.082 0.000 2.077 118 E HA -0.243 4.108 4.350 0.002 0.000 0.193 118 E C 2.331 178.896 176.600 -0.058 0.000 0.989 118 E CA 1.228 57.576 56.400 -0.087 0.000 0.800 118 E CB -0.186 29.518 29.700 0.007 0.000 0.746 118 E HN 0.472 nan 8.360 nan 0.000 0.452 119 K N 0.318 120.711 120.400 -0.011 0.000 2.063 119 K HA -0.139 4.182 4.320 0.002 0.000 0.208 119 K C 2.188 178.926 176.600 0.230 0.000 1.048 119 K CA 1.050 57.343 56.287 0.010 0.000 0.928 119 K CB -0.129 32.228 32.500 -0.239 0.000 0.713 119 K HN 0.076 nan 8.250 nan 0.000 0.442 120 A N 1.130 124.115 122.820 0.275 0.000 1.933 120 A HA -0.134 4.187 4.320 0.002 0.000 0.218 120 A C 2.057 179.675 177.584 0.057 0.000 1.175 120 A CA 1.211 53.339 52.037 0.152 0.000 0.628 120 A CB -0.479 18.537 19.000 0.027 0.000 0.814 120 A HN 0.195 nan 8.150 nan 0.000 0.444 121 L N -0.845 120.288 121.223 -0.150 0.000 2.109 121 L HA -0.132 4.209 4.340 0.002 0.000 0.207 121 L C 2.600 179.422 176.870 -0.080 0.000 1.086 121 L CA 1.628 56.236 54.840 -0.386 0.000 0.760 121 L CB -0.389 41.159 42.059 -0.852 0.000 0.910 121 L HN 0.394 nan 8.230 nan 0.000 0.437 122 K N 0.303 120.697 120.400 -0.010 0.000 2.097 122 K HA -0.147 4.174 4.320 0.002 0.000 0.206 122 K C 2.049 178.693 176.600 0.073 0.000 1.049 122 K CA 1.150 57.479 56.287 0.069 0.000 0.933 122 K CB 0.029 32.555 32.500 0.042 0.000 0.717 122 K HN 0.081 nan 8.250 nan 0.000 0.442 123 V N 0.275 120.197 119.914 0.014 0.000 2.324 123 V HA -0.278 3.843 4.120 0.002 0.000 0.250 123 V C 1.743 177.720 176.094 -0.195 0.000 1.060 123 V CA 2.178 64.391 62.300 -0.143 0.000 1.042 123 V CB -0.522 31.134 31.823 -0.279 0.000 0.650 123 V HN 0.466 nan 8.190 nan 0.000 0.450 124 W N -0.410 120.966 121.300 0.127 0.000 2.494 124 W HA 0.045 4.706 4.660 0.002 0.000 0.286 124 W C 2.448 179.070 176.519 0.173 0.000 1.218 124 W CA 0.639 58.071 57.345 0.146 0.000 1.313 124 W CB -0.230 29.324 29.460 0.156 0.000 1.105 124 W HN 0.168 nan 8.180 nan 0.000 0.561 125 E N 1.410 121.879 120.200 0.449 0.000 2.070 125 E HA -0.286 4.064 4.350 0.002 0.000 0.197 125 E C 1.712 178.425 176.600 0.190 0.000 1.004 125 E CA 1.885 58.486 56.400 0.334 0.000 0.805 125 E CB -0.133 29.788 29.700 0.368 0.000 0.744 125 E HN 0.324 nan 8.360 nan 0.000 0.451 126 E N -0.460 119.830 120.200 0.150 0.000 2.219 126 E HA -0.191 4.160 4.350 0.002 0.000 0.198 126 E C 1.756 178.408 176.600 0.087 0.000 0.998 126 E CA 1.498 57.954 56.400 0.094 0.000 0.818 126 E CB 0.098 29.833 29.700 0.057 0.000 0.741 126 E HN 0.364 nan 8.360 nan 0.000 0.477 127 V N -2.261 117.725 119.914 0.120 0.000 3.319 127 V HA 0.231 4.352 4.120 0.002 0.000 0.317 127 V C 0.257 176.434 176.094 0.139 0.000 1.411 127 V CA 0.197 62.565 62.300 0.114 0.000 1.112 127 V CB 0.047 31.933 31.823 0.105 0.000 1.031 127 V HN 0.123 nan 8.190 nan 0.000 0.448 128 T N -3.972 110.666 114.554 0.139 0.000 2.787 128 T HA 0.604 4.954 4.350 0.002 0.000 0.297 128 T C -2.897 171.850 174.700 0.079 0.000 1.221 128 T CA -1.156 61.024 62.100 0.133 0.000 1.006 128 T CB 1.656 70.620 68.868 0.160 0.000 1.328 128 T HN -0.030 nan 8.240 nan 0.000 0.509 129 P HA 0.285 nan 4.420 nan 0.000 0.245 129 P C 0.121 177.389 177.300 -0.053 0.000 1.212 129 P CA -0.069 63.043 63.100 0.020 0.000 0.774 129 P CB -0.154 31.570 31.700 0.041 0.000 0.999 130 L N 0.365 121.514 121.223 -0.125 0.000 2.453 130 L HA 0.168 4.509 4.340 0.002 0.000 0.272 130 L C 0.929 177.606 176.870 -0.321 0.000 1.182 130 L CA 0.352 54.989 54.840 -0.338 0.000 0.858 130 L CB -0.024 41.717 42.059 -0.531 0.000 1.120 130 L HN 0.035 nan 8.230 nan 0.000 0.474 131 T N -0.665 113.636 114.554 -0.421 0.000 2.893 131 T HA 0.713 5.064 4.350 0.002 0.000 0.291 131 T C -0.712 173.738 174.700 -0.416 0.000 1.028 131 T CA -0.703 61.276 62.100 -0.203 0.000 0.995 131 T CB 1.540 70.434 68.868 0.044 0.000 1.051 131 T HN 0.169 nan 8.240 nan 0.000 0.470 132 F N 1.169 121.195 119.950 0.127 0.000 2.551 132 F HA 0.723 5.252 4.527 0.002 0.000 0.316 132 F C 0.533 176.500 175.800 0.277 0.000 1.089 132 F CA -0.633 57.435 58.000 0.112 0.000 0.915 132 F CB 2.628 41.674 39.000 0.076 0.000 1.186 132 F HN 0.940 nan 8.300 nan 0.000 0.456 133 S N 1.705 117.680 115.700 0.459 0.000 2.569 133 S HA 0.686 5.157 4.470 0.002 0.000 0.280 133 S C -1.066 173.504 174.600 -0.050 0.000 1.111 133 S CA -1.127 57.254 58.200 0.301 0.000 0.887 133 S CB 2.229 65.615 63.200 0.309 0.000 1.095 133 S HN 0.747 nan 8.310 nan 0.000 0.476 134 R N 1.004 121.309 120.500 -0.324 0.000 2.357 134 R HA 0.633 4.974 4.340 0.002 0.000 0.296 134 R C -1.163 174.755 176.300 -0.637 0.000 1.052 134 R CA -0.570 54.979 56.100 -0.918 0.000 0.988 134 R CB 0.430 30.141 30.300 -0.981 0.000 1.025 134 R HN 0.750 nan 8.270 nan 0.000 0.469 135 L N 4.481 125.304 121.223 -0.666 0.000 2.346 135 L HA 0.345 4.686 4.340 0.002 0.000 0.276 135 L C -0.481 176.072 176.870 -0.527 0.000 1.006 135 L CA -0.663 53.930 54.840 -0.411 0.000 0.817 135 L CB 1.782 43.726 42.059 -0.192 0.000 1.272 135 L HN 0.806 nan 8.230 nan 0.000 0.421 136 Y N 0.111 120.377 120.300 -0.055 0.000 2.458 136 Y HA 0.161 4.712 4.550 0.002 0.000 0.256 136 Y C 0.470 176.372 175.900 0.004 0.000 1.159 136 Y CA -0.483 57.605 58.100 -0.019 0.000 1.261 136 Y CB 0.568 39.025 38.460 -0.006 0.000 1.119 136 Y HN 0.557 nan 8.280 nan 0.000 0.524 137 E N -1.855 118.404 120.200 0.098 0.000 2.423 137 E HA 0.576 4.927 4.350 0.002 0.000 0.280 137 E C 0.063 176.684 176.600 0.035 0.000 1.030 137 E CA -0.870 55.573 56.400 0.072 0.000 0.812 137 E CB 1.545 31.294 29.700 0.081 0.000 1.313 137 E HN 0.067 nan 8.360 nan 0.000 0.456 138 G N 0.869 109.690 108.800 0.035 0.000 2.752 138 G HA2 -0.250 3.711 3.960 0.002 0.000 0.234 138 G HA3 -0.250 3.711 3.960 0.002 0.000 0.234 138 G C -0.688 174.224 174.900 0.019 0.000 1.367 138 G CA 0.224 45.339 45.100 0.026 0.000 0.879 138 G HN 0.748 nan 8.290 nan 0.000 0.563 139 E N 0.293 120.504 120.200 0.019 0.000 2.089 139 E HA 0.633 4.984 4.350 0.002 0.000 0.284 139 E C 0.658 177.264 176.600 0.009 0.000 1.023 139 E CA 0.545 56.959 56.400 0.023 0.000 0.819 139 E CB 0.489 30.207 29.700 0.031 0.000 1.076 139 E HN 1.115 nan 8.360 nan 0.000 0.396 140 A N 3.865 126.686 122.820 0.002 0.000 2.252 140 A HA 0.271 4.591 4.320 0.002 0.000 0.305 140 A C 0.650 178.234 177.584 0.001 0.000 1.097 140 A CA -0.446 51.577 52.037 -0.024 0.000 0.849 140 A CB 0.510 19.483 19.000 -0.045 0.000 1.142 140 A HN 0.756 nan 8.150 nan 0.000 0.499 141 D N -0.106 120.253 120.400 -0.068 0.000 2.084 141 D HA -0.081 4.560 4.640 0.002 0.000 0.194 141 D C 0.275 176.621 176.300 0.077 0.000 0.990 141 D CA 1.716 55.664 54.000 -0.087 0.000 0.826 141 D CB -0.081 40.377 40.800 -0.571 0.000 0.971 141 D HN 0.482 nan 8.370 nan 0.000 0.453 142 I N 2.063 122.663 120.570 0.051 0.000 2.337 142 I HA 0.096 4.267 4.170 0.002 0.000 0.285 142 I C -0.086 176.116 176.117 0.142 0.000 1.041 142 I CA -0.354 61.031 61.300 0.141 0.000 1.199 142 I CB 1.012 39.086 38.000 0.125 0.000 1.370 142 I HN -0.257 nan 8.210 nan 0.000 0.470 143 M N 7.207 126.896 119.600 0.147 0.000 2.120 143 M HA 0.431 4.912 4.480 0.002 0.000 0.354 143 M C -0.355 176.053 176.300 0.180 0.000 1.287 143 M CA -0.077 55.311 55.300 0.146 0.000 1.103 143 M CB 0.888 33.578 32.600 0.150 0.000 1.623 143 M HN 0.392 nan 8.290 nan 0.000 0.471 144 I N 3.029 123.689 120.570 0.149 0.000 2.354 144 I HA 0.423 4.594 4.170 0.002 0.000 0.292 144 I C 0.158 176.329 176.117 0.090 0.000 0.989 144 I CA -0.209 61.175 61.300 0.139 0.000 1.188 144 I CB 1.678 39.726 38.000 0.080 0.000 1.342 144 I HN 0.780 nan 8.210 nan 0.000 0.457 145 S N 4.899 120.666 115.700 0.111 0.000 2.596 145 S HA 0.684 5.155 4.470 0.002 0.000 0.270 145 S C -1.137 173.394 174.600 -0.115 0.000 1.155 145 S CA -0.838 57.391 58.200 0.048 0.000 0.827 145 S CB 1.615 64.872 63.200 0.095 0.000 1.130 145 S HN 0.260 nan 8.310 nan 0.000 0.467 146 F N 0.840 120.831 119.950 0.067 0.000 2.458 146 F HA 0.871 5.399 4.527 0.002 0.000 0.336 146 F C 0.617 176.449 175.800 0.053 0.000 1.114 146 F CA -0.028 58.011 58.000 0.065 0.000 0.987 146 F CB 2.000 40.995 39.000 -0.009 0.000 1.130 146 F HN 1.100 nan 8.300 nan 0.000 0.458 147 A N 1.657 124.599 122.820 0.204 0.000 2.602 147 A HA 0.876 5.197 4.320 0.002 0.000 0.290 147 A C -1.481 176.213 177.584 0.183 0.000 1.114 147 A CA -0.779 51.332 52.037 0.123 0.000 0.683 147 A CB 1.607 20.546 19.000 -0.103 0.000 1.281 147 A HN 0.951 nan 8.150 nan 0.000 0.416 148 V N -1.034 118.999 119.914 0.199 0.000 2.769 148 V HA 0.884 5.005 4.120 0.002 0.000 0.312 148 V C 0.553 176.836 176.094 0.316 0.000 1.061 148 V CA -0.741 61.706 62.300 0.246 0.000 0.931 148 V CB 1.396 33.316 31.823 0.161 0.000 1.010 148 V HN 1.360 nan 8.190 nan 0.000 0.433 149 R N 0.663 121.385 120.500 0.371 0.000 3.853 149 R HA -0.252 4.089 4.340 0.002 0.000 0.440 149 R C 0.469 176.966 176.300 0.329 0.000 0.241 149 R CA 1.632 57.913 56.100 0.301 0.000 1.395 149 R CB -1.474 28.935 30.300 0.181 0.000 0.984 149 R HN 1.162 nan 8.270 nan 0.000 0.570 150 E N 3.788 124.095 120.200 0.178 0.000 2.299 150 E HA 0.047 4.398 4.350 0.002 0.000 0.272 150 E C 0.576 177.262 176.600 0.143 0.000 1.043 150 E CA 0.364 56.814 56.400 0.083 0.000 0.895 150 E CB 0.222 29.923 29.700 0.001 0.000 1.011 150 E HN 0.549 nan 8.360 nan 0.000 0.432 151 H N 3.093 122.157 119.070 -0.010 0.000 3.007 151 H HA 0.329 4.885 4.556 0.001 0.000 0.251 151 H C 0.674 175.976 175.328 -0.044 0.000 1.188 151 H CA 0.017 56.054 56.048 -0.018 0.000 1.017 151 H CB 0.337 30.091 29.762 -0.015 0.000 1.805 151 H HN 0.652 nan 8.280 nan 0.000 0.659 152 G N 1.502 110.148 108.800 -0.257 0.000 2.154 152 G HA2 -0.215 3.746 3.960 0.002 0.000 0.186 152 G HA3 -0.215 3.746 3.960 0.002 0.000 0.186 152 G C -0.567 174.234 174.900 -0.165 0.000 1.000 152 G CA 0.108 45.115 45.100 -0.155 0.000 0.664 152 G HN 0.753 nan 8.290 nan 0.000 0.513 153 D N -1.731 118.504 120.400 -0.274 0.000 2.732 153 D HA 0.603 5.244 4.640 0.002 0.000 0.292 153 D C 0.558 176.748 176.300 -0.183 0.000 1.135 153 D CA -1.406 52.518 54.000 -0.126 0.000 1.071 153 D CB -0.131 40.679 40.800 0.016 0.000 1.457 153 D HN -0.130 nan 8.370 nan 0.000 0.547 154 F N -1.186 118.680 119.950 -0.140 0.000 2.699 154 F HA 0.149 4.678 4.527 0.002 0.000 0.298 154 F C 0.025 175.474 175.800 -0.585 0.000 1.154 154 F CA 0.554 58.337 58.000 -0.362 0.000 1.457 154 F CB 0.040 38.754 39.000 -0.477 0.000 1.106 154 F HN 0.191 nan 8.300 nan 0.000 0.585 155 Y N 0.709 120.991 120.300 -0.031 0.000 2.787 155 Y HA 0.315 4.866 4.550 0.001 0.000 0.352 155 Y C -2.303 173.582 175.900 -0.026 0.000 1.027 155 Y CA -3.611 54.484 58.100 -0.008 0.000 1.219 155 Y CB -0.220 38.216 38.460 -0.040 0.000 1.110 155 Y HN -0.175 nan 8.280 nan 0.000 0.614 156 P HA -0.004 nan 4.420 nan 0.000 0.268 156 P C -0.126 177.316 177.300 0.236 0.000 1.205 156 P CA 0.126 63.268 63.100 0.069 0.000 0.771 156 P CB 0.942 32.653 31.700 0.019 0.000 0.858 157 F N 1.887 122.067 119.950 0.384 0.000 2.408 157 F HA 0.093 4.621 4.527 0.002 0.000 0.303 157 F C 1.650 177.539 175.800 0.147 0.000 1.268 157 F CA 0.471 58.604 58.000 0.222 0.000 1.218 157 F CB -0.099 38.971 39.000 0.117 0.000 1.283 157 F HN 0.354 nan 8.300 nan 0.000 0.545 158 D N -1.434 119.177 120.400 0.351 0.000 2.673 158 D HA 0.366 5.007 4.640 0.002 0.000 0.278 158 D C 0.520 176.888 176.300 0.114 0.000 1.393 158 D CA 0.286 54.406 54.000 0.199 0.000 0.805 158 D CB -0.031 40.881 40.800 0.186 0.000 1.110 158 D HN 0.788 nan 8.370 nan 0.000 0.476 159 G N 0.996 109.857 108.800 0.102 0.000 2.741 159 G HA2 -0.187 3.774 3.960 0.002 0.000 0.222 159 G HA3 -0.187 3.774 3.960 0.002 0.000 0.222 159 G C -2.648 172.247 174.900 -0.009 0.000 1.364 159 G CA -0.811 44.316 45.100 0.044 0.000 0.866 159 G HN 0.234 nan 8.290 nan 0.000 0.555 160 P HA 0.421 nan 4.420 nan 0.000 0.265 160 P C 0.920 178.177 177.300 -0.072 0.000 1.193 160 P CA 2.147 65.201 63.100 -0.075 0.000 0.765 160 P CB 0.490 32.154 31.700 -0.061 0.000 0.823 161 G N 2.664 111.392 108.800 -0.120 0.000 2.741 161 G HA2 -0.219 3.742 3.960 0.002 0.000 0.222 161 G HA3 -0.219 3.742 3.960 0.002 0.000 0.222 161 G C -0.024 174.836 174.900 -0.066 0.000 1.364 161 G CA -0.140 44.901 45.100 -0.097 0.000 0.866 161 G HN 0.631 nan 8.290 nan 0.000 0.555 162 N N -2.499 116.180 118.700 -0.035 0.000 1.222 162 N HA -0.251 4.490 4.740 0.002 0.000 0.134 162 N C 0.833 176.343 175.510 0.001 0.000 0.787 162 N CA 1.516 54.569 53.050 0.005 0.000 0.929 162 N CB -1.333 37.178 38.487 0.039 0.000 1.170 162 N HN 1.578 nan 8.380 nan 0.000 0.541 163 V N 2.624 122.574 119.914 0.060 0.000 2.529 163 V HA 0.012 4.133 4.120 0.002 0.000 0.292 163 V C 1.678 177.748 176.094 -0.040 0.000 1.028 163 V CA 0.447 62.797 62.300 0.084 0.000 1.074 163 V CB 0.301 32.274 31.823 0.250 0.000 0.958 163 V HN 0.351 nan 8.190 nan 0.000 0.481 164 L N 4.053 125.225 121.223 -0.084 0.000 2.408 164 L HA 0.565 4.906 4.340 0.002 0.000 0.215 164 L C 0.825 177.623 176.870 -0.119 0.000 1.081 164 L CA 0.851 55.591 54.840 -0.167 0.000 0.840 164 L CB -0.051 41.879 42.059 -0.215 0.000 1.002 164 L HN 0.775 nan 8.230 nan 0.000 0.468 165 A N -0.824 121.938 122.820 -0.097 0.000 2.566 165 A HA 0.632 4.953 4.320 0.002 0.000 0.290 165 A C -1.540 176.048 177.584 0.008 0.000 1.071 165 A CA -0.583 51.331 52.037 -0.204 0.000 0.658 165 A CB 0.971 19.705 19.000 -0.443 0.000 1.285 165 A HN 0.305 nan 8.150 nan 0.000 0.427 166 H N -1.365 117.732 119.070 0.046 0.000 3.014 166 H HA 0.865 5.422 4.556 0.002 0.000 0.337 166 H C -0.774 174.376 175.328 -0.298 0.000 1.320 166 H CA -0.639 55.344 56.048 -0.107 0.000 1.128 166 H CB 1.569 31.218 29.762 -0.189 0.000 1.862 166 H HN 1.750 nan 8.280 nan 0.000 0.536 167 A N 1.291 124.008 122.820 -0.171 0.000 2.572 167 A HA 0.571 4.892 4.320 0.002 0.000 0.295 167 A C -2.170 175.122 177.584 -0.488 0.000 1.072 167 A CA -0.772 51.118 52.037 -0.244 0.000 0.691 167 A CB 1.639 20.630 19.000 -0.016 0.000 1.291 167 A HN 0.531 nan 8.150 nan 0.000 0.404 168 Y N 0.701 120.886 120.300 -0.191 0.000 2.387 168 Y HA 0.587 5.138 4.550 0.001 0.000 0.330 168 Y C 1.035 176.741 175.900 -0.323 0.000 1.133 168 Y CA 0.231 58.148 58.100 -0.305 0.000 1.152 168 Y CB 1.676 39.977 38.460 -0.266 0.000 1.215 168 Y HN 0.951 nan 8.280 nan 0.000 0.466 169 A N 3.810 126.329 122.820 -0.502 0.000 2.448 169 A HA 0.287 4.608 4.320 0.002 0.000 0.239 169 A C -2.491 174.840 177.584 -0.420 0.000 1.080 169 A CA -1.270 50.410 52.037 -0.595 0.000 0.779 169 A CB -0.592 17.751 19.000 -1.094 0.000 1.026 169 A HN 0.503 nan 8.150 nan 0.000 0.499 170 P HA 0.342 nan 4.420 nan 0.000 0.263 170 P C 0.521 177.316 177.300 -0.841 0.000 1.175 170 P CA 1.581 64.016 63.100 -1.108 0.000 0.761 170 P CB 0.497 31.353 31.700 -1.406 0.000 0.794 171 G N 2.828 111.077 108.800 -0.918 0.000 2.343 171 G HA2 0.287 4.248 3.960 0.002 0.000 0.289 171 G HA3 0.287 4.248 3.960 0.002 0.000 0.289 171 G C -3.361 171.436 174.900 -0.171 0.000 1.295 171 G CA -0.751 44.089 45.100 -0.432 0.000 0.869 171 G HN 0.348 nan 8.290 nan 0.000 0.522 172 P HA 0.552 nan 4.420 nan 0.000 0.280 172 P C 1.119 178.418 177.300 -0.002 0.000 1.272 172 P CA 1.288 64.400 63.100 0.021 0.000 0.819 172 P CB 1.333 33.035 31.700 0.003 0.000 1.122 173 G N 1.237 110.054 108.800 0.028 0.000 2.596 173 G HA2 -0.379 3.582 3.960 0.002 0.000 0.304 173 G HA3 -0.379 3.582 3.960 0.002 0.000 0.304 173 G C 1.005 175.898 174.900 -0.011 0.000 1.189 173 G CA 0.392 45.493 45.100 0.001 0.000 0.986 173 G HN 0.562 nan 8.290 nan 0.000 0.548 174 I N 2.212 122.726 120.570 -0.094 0.000 2.614 174 I HA -0.020 4.151 4.170 0.002 0.000 0.258 174 I C 0.951 176.950 176.117 -0.197 0.000 1.189 174 I CA 0.449 61.638 61.300 -0.185 0.000 1.462 174 I CB -0.378 37.390 38.000 -0.387 0.000 1.092 174 I HN 0.378 nan 8.210 nan 0.000 0.442 175 N N 1.379 119.993 118.700 -0.144 0.000 2.454 175 N HA 0.032 4.773 4.740 0.002 0.000 0.254 175 N C 0.990 176.534 175.510 0.056 0.000 1.228 175 N CA 1.381 54.381 53.050 -0.083 0.000 0.900 175 N CB 0.963 39.348 38.487 -0.170 0.000 1.089 175 N HN 0.486 nan 8.380 nan 0.000 0.449 176 G N 1.533 110.395 108.800 0.103 0.000 2.284 176 G HA2 -0.246 3.715 3.960 0.002 0.000 0.247 176 G HA3 -0.246 3.715 3.960 0.002 0.000 0.247 176 G C -0.181 174.877 174.900 0.264 0.000 1.012 176 G CA 0.085 45.389 45.100 0.340 0.000 0.618 176 G HN 0.595 nan 8.290 nan 0.000 0.521 177 D N 1.147 121.661 120.400 0.189 0.000 2.339 177 D HA 0.627 5.268 4.640 0.002 0.000 0.245 177 D C 0.496 176.811 176.300 0.027 0.000 1.115 177 D CA 0.979 55.057 54.000 0.130 0.000 0.917 177 D CB 1.398 42.272 40.800 0.124 0.000 1.192 177 D HN 0.921 nan 8.370 nan 0.000 0.428 178 A N 1.718 124.535 122.820 -0.005 0.000 2.356 178 A HA 0.549 4.870 4.320 0.002 0.000 0.310 178 A C -1.121 176.433 177.584 -0.049 0.000 1.075 178 A CA -0.655 51.312 52.037 -0.117 0.000 0.746 178 A CB 0.740 19.722 19.000 -0.030 0.000 1.221 178 A HN 0.676 nan 8.150 nan 0.000 0.443 179 H N 0.510 119.488 119.070 -0.153 0.000 2.538 179 H HA 0.606 5.162 4.556 0.002 0.000 0.353 179 H C -1.620 173.423 175.328 -0.475 0.000 1.109 179 H CA -0.541 55.438 56.048 -0.116 0.000 1.192 179 H CB 1.994 31.835 29.762 0.132 0.000 1.555 179 H HN 0.565 nan 8.280 nan 0.000 0.518 180 F N 0.918 120.759 119.950 -0.181 0.000 2.482 180 F HA 0.108 4.636 4.527 0.001 0.000 0.331 180 F C 0.236 175.845 175.800 -0.319 0.000 1.115 180 F CA -0.961 56.799 58.000 -0.400 0.000 0.955 180 F CB 1.409 39.778 39.000 -1.052 0.000 1.136 180 F HN 0.513 nan 8.300 nan 0.000 0.452 181 D N 2.597 122.698 120.400 -0.499 0.000 2.346 181 D HA -0.020 4.620 4.640 0.002 0.000 0.260 181 D C 0.517 176.931 176.300 0.190 0.000 1.252 181 D CA 0.414 54.021 54.000 -0.656 0.000 0.895 181 D CB 0.538 40.739 40.800 -0.999 0.000 1.097 181 D HN 0.455 nan 8.370 nan 0.000 0.489 182 D N 2.337 122.886 120.400 0.248 0.000 2.352 182 D HA -0.057 4.584 4.640 0.002 0.000 0.232 182 D C 0.394 176.783 176.300 0.148 0.000 1.055 182 D CA 0.172 54.388 54.000 0.361 0.000 0.891 182 D CB 0.361 41.354 40.800 0.322 0.000 0.897 182 D HN 0.418 nan 8.370 nan 0.000 0.529 183 D N 0.235 120.658 120.400 0.038 0.000 2.340 183 D HA -0.026 4.615 4.640 0.002 0.000 0.220 183 D C 0.450 176.671 176.300 -0.131 0.000 1.039 183 D CA 0.351 54.335 54.000 -0.027 0.000 0.866 183 D CB 0.454 41.246 40.800 -0.013 0.000 0.913 183 D HN 0.222 nan 8.370 nan 0.000 0.523 184 E N 0.563 120.617 120.200 -0.244 0.000 2.349 184 E HA 0.171 4.522 4.350 0.002 0.000 0.262 184 E C 0.098 176.377 176.600 -0.534 0.000 1.088 184 E CA -0.416 55.668 56.400 -0.526 0.000 0.899 184 E CB 0.699 29.762 29.700 -1.062 0.000 1.044 184 E HN -0.071 nan 8.360 nan 0.000 0.420 185 Q N 1.356 120.862 119.800 -0.490 0.000 2.390 185 Q HA 0.187 4.528 4.340 0.002 0.000 0.249 185 Q C -1.575 174.196 176.000 -0.382 0.000 0.996 185 Q CA -0.217 55.395 55.803 -0.319 0.000 0.899 185 Q CB 0.236 28.870 28.738 -0.172 0.000 1.216 185 Q HN 0.371 nan 8.270 nan 0.000 0.465 186 W N 3.068 124.359 121.300 -0.016 0.000 2.238 186 W HA 0.373 5.034 4.660 0.002 0.000 0.321 186 W C 0.537 177.054 176.519 -0.004 0.000 1.293 186 W CA -0.222 57.123 57.345 -0.001 0.000 1.204 186 W CB 1.081 30.554 29.460 0.021 0.000 1.167 186 W HN 0.621 nan 8.180 nan 0.000 0.553 187 T N -0.884 113.822 114.554 0.254 0.000 2.916 187 T HA 0.446 4.797 4.350 0.002 0.000 0.292 187 T C 0.041 174.842 174.700 0.169 0.000 1.064 187 T CA -1.211 60.981 62.100 0.154 0.000 1.011 187 T CB 1.877 70.797 68.868 0.087 0.000 1.152 187 T HN 0.558 nan 8.240 nan 0.000 0.510 188 K N 0.041 120.509 120.400 0.114 0.000 2.498 188 K HA 0.349 4.670 4.320 0.002 0.000 0.207 188 K C -0.610 176.039 176.600 0.082 0.000 1.033 188 K CA -0.583 55.764 56.287 0.101 0.000 1.138 188 K CB -0.224 32.316 32.500 0.067 0.000 0.860 188 K HN 0.699 nan 8.250 nan 0.000 0.490 189 D N -0.745 119.706 120.400 0.084 0.000 2.621 189 D HA 0.013 4.654 4.640 0.002 0.000 0.255 189 D C 0.451 176.799 176.300 0.079 0.000 1.122 189 D CA -0.864 53.176 54.000 0.067 0.000 1.096 189 D CB 0.973 41.802 40.800 0.048 0.000 1.282 189 D HN -0.162 nan 8.370 nan 0.000 0.619 190 T N -1.997 112.596 114.554 0.064 0.000 3.113 190 T HA 0.059 4.410 4.350 0.002 0.000 0.256 190 T C 0.991 175.731 174.700 0.067 0.000 1.131 190 T CA 1.273 63.414 62.100 0.068 0.000 1.074 190 T CB -0.361 68.539 68.868 0.053 0.000 0.944 190 T HN 0.474 nan 8.240 nan 0.000 0.516 191 T N -0.415 114.174 114.554 0.058 0.000 3.045 191 T HA 0.346 4.697 4.350 0.002 0.000 0.239 191 T C 1.284 176.014 174.700 0.050 0.000 1.008 191 T CA 0.360 62.489 62.100 0.048 0.000 1.143 191 T CB -0.123 68.763 68.868 0.030 0.000 0.894 191 T HN 0.411 nan 8.240 nan 0.000 0.451 192 G N 1.403 110.227 108.800 0.040 0.000 2.531 192 G HA2 0.378 4.339 3.960 0.002 0.000 0.253 192 G HA3 0.378 4.339 3.960 0.002 0.000 0.253 192 G C -0.509 174.404 174.900 0.022 0.000 1.439 192 G CA -0.438 44.665 45.100 0.005 0.000 1.056 192 G HN 0.236 nan 8.290 nan 0.000 0.555 193 T N 1.629 116.107 114.554 -0.127 0.000 2.743 193 T HA 0.131 4.482 4.350 0.002 0.000 0.290 193 T C 0.437 175.139 174.700 0.004 0.000 0.908 193 T CA -0.253 61.701 62.100 -0.244 0.000 1.092 193 T CB -0.031 68.403 68.868 -0.722 0.000 0.882 193 T HN 0.428 nan 8.240 nan 0.000 0.531 194 N N 3.420 122.249 118.700 0.215 0.000 2.420 194 N HA 0.019 4.760 4.740 0.002 0.000 0.262 194 N C 0.984 176.732 175.510 0.397 0.000 1.144 194 N CA -0.383 52.842 53.050 0.291 0.000 0.952 194 N CB 0.785 39.426 38.487 0.257 0.000 1.081 194 N HN 0.414 nan 8.380 nan 0.000 0.480 195 L N 6.476 127.958 121.223 0.432 0.000 2.046 195 L HA -0.078 4.263 4.340 0.002 0.000 0.208 195 L C 1.859 178.792 176.870 0.106 0.000 1.077 195 L CA 1.654 56.667 54.840 0.289 0.000 0.747 195 L CB -0.903 41.227 42.059 0.118 0.000 0.896 195 L HN 0.648 nan 8.230 nan 0.000 0.432 196 F N -0.256 119.705 119.950 0.017 0.000 2.102 196 F HA -0.215 4.313 4.527 0.001 0.000 0.298 196 F C 1.979 177.733 175.800 -0.077 0.000 1.105 196 F CA 1.900 59.859 58.000 -0.068 0.000 1.239 196 F CB -0.512 38.421 39.000 -0.111 0.000 0.991 196 F HN 0.064 nan 8.300 nan 0.000 0.474 197 L N -0.460 120.490 121.223 -0.456 0.000 2.046 197 L HA -0.198 4.142 4.340 0.002 0.000 0.208 197 L C 2.393 179.137 176.870 -0.210 0.000 1.077 197 L CA 1.033 55.541 54.840 -0.553 0.000 0.747 197 L CB -0.916 41.014 42.059 -0.215 0.000 0.896 197 L HN 0.053 nan 8.230 nan 0.000 0.432 198 V N 0.096 120.057 119.914 0.078 0.000 2.358 198 V HA -0.258 3.862 4.120 0.002 0.000 0.246 198 V C 2.774 179.004 176.094 0.226 0.000 1.047 198 V CA 1.767 64.199 62.300 0.219 0.000 1.035 198 V CB -0.922 31.159 31.823 0.431 0.000 0.658 198 V HN 0.468 nan 8.190 nan 0.000 0.452 199 A N 0.064 122.991 122.820 0.178 0.000 1.933 199 A HA -0.113 4.208 4.320 0.002 0.000 0.218 199 A C 2.419 180.050 177.584 0.079 0.000 1.175 199 A CA 2.076 54.239 52.037 0.209 0.000 0.628 199 A CB -0.732 18.263 19.000 -0.009 0.000 0.814 199 A HN 0.567 nan 8.150 nan 0.000 0.444 200 A N -0.975 121.751 122.820 -0.157 0.000 1.902 200 A HA -0.172 4.149 4.320 0.002 0.000 0.217 200 A C 1.982 179.735 177.584 0.281 0.000 1.181 200 A CA 2.025 54.033 52.037 -0.048 0.000 0.623 200 A CB -0.925 17.756 19.000 -0.531 0.000 0.818 200 A HN 0.774 nan 8.150 nan 0.000 0.443 201 H N -0.128 118.977 119.070 0.057 0.000 2.319 201 H HA -0.136 4.421 4.556 0.002 0.000 0.299 201 H C 1.968 177.282 175.328 -0.023 0.000 1.092 201 H CA 2.062 58.158 56.048 0.079 0.000 1.302 201 H CB 0.125 29.916 29.762 0.048 0.000 1.373 201 H HN 0.404 nan 8.280 nan 0.000 0.497 202 E N 0.304 120.613 120.200 0.182 0.000 2.106 202 E HA -0.126 4.225 4.350 0.002 0.000 0.192 202 E C 2.411 179.037 176.600 0.043 0.000 0.984 202 E CA 0.633 57.098 56.400 0.109 0.000 0.806 202 E CB -0.083 29.625 29.700 0.014 0.000 0.750 202 E HN 0.558 nan 8.360 nan 0.000 0.458 203 I N 0.912 121.519 120.570 0.061 0.000 2.286 203 I HA -0.145 4.026 4.170 0.002 0.000 0.248 203 I C 2.396 178.341 176.117 -0.287 0.000 1.115 203 I CA 1.278 62.560 61.300 -0.029 0.000 1.392 203 I CB -1.721 36.300 38.000 0.036 0.000 1.065 203 I HN 0.070 nan 8.210 nan 0.000 0.418 204 G N 0.478 109.042 108.800 -0.393 0.000 2.476 204 G HA2 -0.274 3.687 3.960 0.002 0.000 0.218 204 G HA3 -0.274 3.687 3.960 0.002 0.000 0.218 204 G C 1.549 176.220 174.900 -0.382 0.000 1.164 204 G CA 0.761 45.375 45.100 -0.810 0.000 0.768 204 G HN 0.369 nan 8.290 nan 0.000 0.560 205 H N 0.816 119.808 119.070 -0.131 0.000 2.319 205 H HA -0.021 4.536 4.556 0.001 0.000 0.299 205 H C 3.028 178.420 175.328 0.107 0.000 1.092 205 H CA 1.402 57.507 56.048 0.095 0.000 1.302 205 H CB -0.637 29.185 29.762 0.098 0.000 1.373 205 H HN 0.279 nan 8.280 nan 0.000 0.497 206 S N 0.307 116.108 115.700 0.169 0.000 2.440 206 S HA -0.087 4.384 4.470 0.002 0.000 0.238 206 S C 1.858 176.653 174.600 0.325 0.000 1.010 206 S CA 0.622 58.940 58.200 0.197 0.000 0.972 206 S CB -0.015 63.296 63.200 0.184 0.000 0.774 206 S HN 0.113 nan 8.310 nan 0.000 0.501 207 L N -0.280 121.059 121.223 0.192 0.000 2.529 207 L HA 0.322 4.663 4.340 0.002 0.000 0.223 207 L C 1.751 178.774 176.870 0.255 0.000 1.113 207 L CA 0.950 55.962 54.840 0.286 0.000 0.861 207 L CB -0.801 41.267 42.059 0.015 0.000 1.012 207 L HN 0.428 nan 8.230 nan 0.000 0.461 208 G N -1.105 107.820 108.800 0.209 0.000 2.175 208 G HA2 -0.180 3.781 3.960 0.002 0.000 0.182 208 G HA3 -0.180 3.781 3.960 0.002 0.000 0.182 208 G C -0.124 174.941 174.900 0.275 0.000 1.003 208 G CA -0.471 44.809 45.100 0.301 0.000 0.666 208 G HN 0.074 nan 8.290 nan 0.000 0.506 209 L N 1.215 122.496 121.223 0.096 0.000 2.290 209 L HA 0.763 5.104 4.340 0.002 0.000 0.284 209 L C 0.799 177.551 176.870 -0.198 0.000 1.078 209 L CA -0.965 53.837 54.840 -0.063 0.000 0.815 209 L CB 0.450 42.403 42.059 -0.176 0.000 1.162 209 L HN 0.137 nan 8.230 nan 0.000 0.435 210 F N 3.290 122.842 119.950 -0.664 0.000 2.219 210 F HA 0.324 4.852 4.527 0.002 0.000 0.249 210 F C 0.583 176.180 175.800 -0.339 0.000 0.872 210 F CA -0.531 56.931 58.000 -0.897 0.000 1.132 210 F CB 0.240 38.583 39.000 -1.095 0.000 1.994 210 F HN 0.488 nan 8.300 nan 0.000 0.603 211 H N -0.267 118.085 119.070 -1.198 0.000 2.525 211 H HA 0.346 4.904 4.556 0.002 0.000 0.339 211 H C -0.512 174.631 175.328 -0.308 0.000 1.109 211 H CA -0.578 55.061 56.048 -0.682 0.000 1.352 211 H CB 1.239 30.490 29.762 -0.851 0.000 1.461 211 H HN 0.351 nan 8.280 nan 0.000 0.533 212 S N 1.398 117.136 115.700 0.063 0.000 2.578 212 S HA 0.387 4.858 4.470 0.002 0.000 0.283 212 S C 1.049 175.752 174.600 0.171 0.000 1.195 212 S CA -0.336 57.944 58.200 0.134 0.000 1.050 212 S CB 0.994 64.323 63.200 0.214 0.000 1.012 212 S HN 0.779 nan 8.310 nan 0.000 0.511 213 A N 3.697 126.606 122.820 0.149 0.000 2.169 213 A HA 0.140 4.461 4.320 0.002 0.000 0.212 213 A C 1.017 178.743 177.584 0.238 0.000 1.153 213 A CA 0.192 52.342 52.037 0.189 0.000 0.756 213 A CB -0.475 18.581 19.000 0.094 0.000 0.813 213 A HN 0.758 nan 8.150 nan 0.000 0.471 214 N N 1.317 120.129 118.700 0.187 0.000 2.416 214 N HA 0.011 4.752 4.740 0.002 0.000 0.265 214 N C 1.333 176.807 175.510 -0.061 0.000 1.195 214 N CA 0.923 54.015 53.050 0.071 0.000 0.943 214 N CB 0.943 39.474 38.487 0.074 0.000 1.115 214 N HN 0.362 nan 8.380 nan 0.000 0.481 215 T N 0.789 115.117 114.554 -0.377 0.000 2.897 215 T HA -0.117 4.234 4.350 0.002 0.000 0.271 215 T C 0.961 175.352 174.700 -0.514 0.000 1.084 215 T CA 1.231 62.776 62.100 -0.924 0.000 1.123 215 T CB -0.060 68.405 68.868 -0.672 0.000 0.865 215 T HN 0.596 nan 8.240 nan 0.000 0.496 216 E N 0.984 121.050 120.200 -0.224 0.000 2.478 216 E HA 0.395 4.746 4.350 0.002 0.000 0.194 216 E C 0.948 177.551 176.600 0.006 0.000 1.045 216 E CA -0.086 56.254 56.400 -0.100 0.000 0.868 216 E CB 0.167 29.815 29.700 -0.086 0.000 0.885 216 E HN 0.702 nan 8.360 nan 0.000 0.505 217 A N 1.102 123.956 122.820 0.057 0.000 2.371 217 A HA 0.095 4.416 4.320 0.002 0.000 0.257 217 A C 0.984 178.704 177.584 0.227 0.000 1.089 217 A CA -0.331 51.789 52.037 0.140 0.000 0.794 217 A CB 0.474 19.589 19.000 0.192 0.000 1.029 217 A HN 0.209 nan 8.150 nan 0.000 0.488 218 L N 1.763 123.118 121.223 0.220 0.000 2.079 218 L HA -0.131 4.210 4.340 0.002 0.000 0.210 218 L C 1.741 178.855 176.870 0.406 0.000 1.081 218 L CA 2.015 57.043 54.840 0.314 0.000 0.752 218 L CB -0.427 41.807 42.059 0.292 0.000 0.896 218 L HN 0.672 nan 8.230 nan 0.000 0.433 219 M N -1.253 118.532 119.600 0.308 0.000 2.628 219 M HA 0.036 4.517 4.480 0.002 0.000 0.232 219 M C -0.006 176.487 176.300 0.322 0.000 1.128 219 M CA -0.348 55.075 55.300 0.205 0.000 1.040 219 M CB -1.639 31.005 32.600 0.073 0.000 1.608 219 M HN 0.158 nan 8.290 nan 0.000 0.507 220 Y N 4.146 124.561 120.300 0.192 0.000 2.702 220 Y HA 0.038 4.588 4.550 0.001 0.000 0.336 220 Y C -1.202 174.695 175.900 -0.006 0.000 1.235 220 Y CA -0.933 57.216 58.100 0.082 0.000 1.492 220 Y CB 0.575 39.091 38.460 0.095 0.000 1.308 220 Y HN 0.091 nan 8.280 nan 0.000 0.589 221 P HA -0.031 nan 4.420 nan 0.000 0.236 221 P C -0.624 176.388 177.300 -0.480 0.000 1.177 221 P CA 1.054 63.619 63.100 -0.891 0.000 0.773 221 P CB 0.383 31.485 31.700 -0.997 0.000 0.878 222 L N -0.199 120.803 121.223 -0.368 0.000 2.296 222 L HA 0.364 4.705 4.340 0.002 0.000 0.286 222 L C 0.235 177.175 176.870 0.115 0.000 1.023 222 L CA -1.476 53.333 54.840 -0.052 0.000 0.812 222 L CB 0.955 43.035 42.059 0.036 0.000 1.223 222 L HN -0.145 nan 8.230 nan 0.000 0.421 223 Y N 3.829 124.114 120.300 -0.025 0.000 2.511 223 Y HA 0.230 4.781 4.550 0.001 0.000 0.332 223 Y C 0.106 176.051 175.900 0.076 0.000 1.177 223 Y CA 0.067 58.134 58.100 -0.055 0.000 1.422 223 Y CB 0.168 38.577 38.460 -0.085 0.000 1.271 223 Y HN 0.668 nan 8.280 nan 0.000 0.550 224 H N 1.308 119.795 119.070 -0.971 0.000 2.981 224 H HA 0.647 5.204 4.556 0.002 0.000 0.327 224 H C -1.292 173.522 175.328 -0.857 0.000 1.342 224 H CA -0.770 54.810 56.048 -0.781 0.000 1.123 224 H CB 1.184 30.777 29.762 -0.282 0.000 1.851 224 H HN 0.538 nan 8.280 nan 0.000 0.531 225 S N -0.269 115.248 115.700 -0.305 0.000 2.786 225 S HA 0.755 5.226 4.470 0.002 0.000 0.302 225 S C -1.267 173.402 174.600 0.114 0.000 1.080 225 S CA -0.840 57.284 58.200 -0.128 0.000 0.925 225 S CB 0.645 63.836 63.200 -0.016 0.000 1.325 225 S HN 0.545 nan 8.310 nan 0.000 0.576 226 L N 0.758 122.040 121.223 0.098 0.000 2.388 226 L HA 0.449 4.790 4.340 0.002 0.000 0.264 226 L C 1.140 178.057 176.870 0.079 0.000 0.998 226 L CA -0.588 54.319 54.840 0.113 0.000 0.817 226 L CB 1.897 44.042 42.059 0.145 0.000 1.338 226 L HN 0.736 nan 8.230 nan 0.000 0.414 227 T N -0.889 113.700 114.554 0.059 0.000 2.929 227 T HA -0.115 4.236 4.350 0.002 0.000 0.271 227 T C 0.127 174.855 174.700 0.047 0.000 1.085 227 T CA 1.345 63.471 62.100 0.044 0.000 1.125 227 T CB -0.157 68.728 68.868 0.028 0.000 0.874 227 T HN 0.560 nan 8.240 nan 0.000 0.494 228 D N 0.294 120.729 120.400 0.059 0.000 2.402 228 D HA 0.234 4.875 4.640 0.002 0.000 0.252 228 D C 0.476 176.828 176.300 0.087 0.000 1.294 228 D CA -0.553 53.482 54.000 0.058 0.000 0.948 228 D CB 0.707 41.532 40.800 0.042 0.000 1.202 228 D HN -0.080 nan 8.370 nan 0.000 0.561 229 L N 2.704 123.981 121.223 0.089 0.000 2.265 229 L HA -0.045 4.296 4.340 0.002 0.000 0.215 229 L C 2.534 179.479 176.870 0.125 0.000 1.117 229 L CA 1.729 56.642 54.840 0.122 0.000 0.782 229 L CB -1.314 40.800 42.059 0.093 0.000 0.914 229 L HN 0.662 nan 8.230 nan 0.000 0.441 230 T N -3.959 110.640 114.554 0.076 0.000 3.072 230 T HA -0.117 4.234 4.350 0.002 0.000 0.266 230 T C 1.803 176.552 174.700 0.081 0.000 1.127 230 T CA 0.463 62.600 62.100 0.061 0.000 1.107 230 T CB -0.227 68.657 68.868 0.026 0.000 0.910 230 T HN 0.307 nan 8.240 nan 0.000 0.513 231 R N -0.288 120.269 120.500 0.096 0.000 2.310 231 R HA 0.271 4.612 4.340 0.002 0.000 0.202 231 R C 0.135 176.489 176.300 0.090 0.000 0.933 231 R CA -0.388 55.755 56.100 0.072 0.000 1.054 231 R CB -0.299 30.030 30.300 0.048 0.000 0.985 231 R HN 0.440 nan 8.270 nan 0.000 0.489 232 F N 2.374 122.353 119.950 0.047 0.000 2.612 232 F HA -0.034 4.494 4.527 0.001 0.000 0.389 232 F C 0.247 176.072 175.800 0.041 0.000 1.055 232 F CA 0.628 58.672 58.000 0.073 0.000 1.232 232 F CB 0.264 39.367 39.000 0.173 0.000 1.044 232 F HN -0.187 nan 8.300 nan 0.000 0.560 233 R N 5.469 125.382 120.500 -0.979 0.000 2.548 233 R HA 0.386 4.727 4.340 0.002 0.000 0.280 233 R C -1.677 173.996 176.300 -1.044 0.000 1.061 233 R CA -1.266 54.323 56.100 -0.852 0.000 0.915 233 R CB 1.519 31.601 30.300 -0.362 0.000 1.210 233 R HN 0.669 nan 8.270 nan 0.000 0.442 234 L N 3.126 123.869 121.223 -0.799 0.000 2.540 234 L HA 0.092 4.433 4.340 0.002 0.000 0.276 234 L C 0.132 176.835 176.870 -0.280 0.000 1.212 234 L CA 0.772 55.335 54.840 -0.461 0.000 0.893 234 L CB 0.804 42.657 42.059 -0.345 0.000 1.138 234 L HN 0.751 nan 8.230 nan 0.000 0.491 235 S N 3.119 118.714 115.700 -0.174 0.000 2.600 235 S HA 0.102 4.573 4.470 0.002 0.000 0.265 235 S C 0.830 175.406 174.600 -0.040 0.000 1.325 235 S CA -0.035 58.112 58.200 -0.088 0.000 1.002 235 S CB 1.005 64.187 63.200 -0.029 0.000 0.921 235 S HN 0.730 nan 8.310 nan 0.000 0.554 236 Q N 0.749 120.538 119.800 -0.019 0.000 2.181 236 Q HA -0.140 4.201 4.340 0.002 0.000 0.205 236 Q C 1.485 177.519 176.000 0.057 0.000 0.980 236 Q CA 2.332 58.143 55.803 0.013 0.000 0.862 236 Q CB -0.724 28.023 28.738 0.015 0.000 0.905 236 Q HN 0.964 nan 8.270 nan 0.000 0.429 237 D N -0.457 119.993 120.400 0.083 0.000 2.117 237 D HA -0.171 4.470 4.640 0.002 0.000 0.197 237 D C 1.101 177.499 176.300 0.162 0.000 0.987 237 D CA 1.602 55.700 54.000 0.163 0.000 0.829 237 D CB -0.057 40.845 40.800 0.170 0.000 0.961 237 D HN 0.340 nan 8.370 nan 0.000 0.460 238 D N -0.098 120.382 120.400 0.132 0.000 2.144 238 D HA -0.122 4.519 4.640 0.002 0.000 0.199 238 D C 2.308 178.710 176.300 0.170 0.000 0.984 238 D CA 0.678 54.791 54.000 0.189 0.000 0.834 238 D CB -0.074 40.836 40.800 0.184 0.000 0.955 238 D HN 0.408 nan 8.370 nan 0.000 0.465 239 I N 1.539 122.157 120.570 0.079 0.000 2.179 239 I HA -0.248 3.922 4.170 0.002 0.000 0.242 239 I C 2.051 178.174 176.117 0.009 0.000 1.088 239 I CA 0.754 62.094 61.300 0.066 0.000 1.357 239 I CB -0.297 37.720 38.000 0.029 0.000 1.051 239 I HN -0.093 nan 8.210 nan 0.000 0.409 240 N N 1.364 120.049 118.700 -0.024 0.000 2.104 240 N HA -0.143 4.597 4.740 0.002 0.000 0.190 240 N C 1.914 177.110 175.510 -0.524 0.000 1.024 240 N CA 1.730 54.717 53.050 -0.105 0.000 0.853 240 N CB -0.899 37.636 38.487 0.081 0.000 1.008 240 N HN 0.439 nan 8.380 nan 0.000 0.424 241 G N 0.936 109.239 108.800 -0.829 0.000 2.421 241 G HA2 -0.196 3.764 3.960 0.002 0.000 0.216 241 G HA3 -0.196 3.764 3.960 0.002 0.000 0.216 241 G C 1.581 176.116 174.900 -0.609 0.000 1.171 241 G CA 0.411 44.602 45.100 -1.515 0.000 0.775 241 G HN 0.268 nan 8.290 nan 0.000 0.543 242 I N 0.529 120.997 120.570 -0.170 0.000 2.439 242 I HA -0.033 4.138 4.170 0.002 0.000 0.251 242 I C 2.733 178.898 176.117 0.079 0.000 1.139 242 I CA 1.009 62.339 61.300 0.050 0.000 1.438 242 I CB -0.103 38.087 38.000 0.316 0.000 1.085 242 I HN 0.229 nan 8.210 nan 0.000 0.427 243 Q N -0.619 119.186 119.800 0.009 0.000 2.297 243 Q HA -0.124 4.217 4.340 0.002 0.000 0.204 243 Q C 2.300 178.274 176.000 -0.044 0.000 0.962 243 Q CA 1.377 57.195 55.803 0.025 0.000 0.879 243 Q CB -0.206 28.551 28.738 0.031 0.000 0.947 243 Q HN 0.658 nan 8.270 nan 0.000 0.462 244 S N 0.190 115.801 115.700 -0.149 0.000 2.399 244 S HA -0.112 4.359 4.470 0.002 0.000 0.231 244 S C 1.787 176.304 174.600 -0.139 0.000 1.022 244 S CA 0.681 58.812 58.200 -0.114 0.000 0.983 244 S CB -0.033 63.103 63.200 -0.107 0.000 0.803 244 S HN 0.153 nan 8.310 nan 0.000 0.480 245 L N -0.259 120.812 121.223 -0.254 0.000 2.084 245 L HA 0.277 4.618 4.340 0.002 0.000 0.202 245 L C 1.756 178.256 176.870 -0.616 0.000 1.074 245 L CA 1.539 56.058 54.840 -0.534 0.000 0.757 245 L CB -1.422 40.109 42.059 -0.880 0.000 0.918 245 L HN 0.398 nan 8.230 nan 0.000 0.444 246 Y N -1.152 119.162 120.300 0.023 0.000 2.453 246 Y HA 0.545 5.096 4.550 0.001 0.000 0.247 246 Y C 1.341 177.260 175.900 0.032 0.000 1.124 246 Y CA -0.032 58.090 58.100 0.037 0.000 1.243 246 Y CB 0.040 38.530 38.460 0.050 0.000 1.213 246 Y HN 0.176 nan 8.280 nan 0.000 0.523 247 G N 1.289 110.164 108.800 0.124 0.000 2.757 247 G HA2 -0.154 3.807 3.960 0.002 0.000 0.638 247 G HA3 -0.154 3.807 3.960 0.002 0.000 0.638 247 G C -3.002 171.962 174.900 0.107 0.000 1.344 247 G CA -0.937 44.219 45.100 0.094 0.000 0.855 247 G HN -0.016 nan 8.290 nan 0.000 0.537 248 P HA 0.437 nan 4.420 nan 0.000 0.279 248 P C -2.616 174.728 177.300 0.072 0.000 1.276 248 P CA -1.455 61.689 63.100 0.073 0.000 0.801 248 P CB 0.598 32.330 31.700 0.053 0.000 1.127 249 P HA 0.221 nan 4.420 nan 0.000 0.269 249 P C -2.370 174.956 177.300 0.044 0.000 1.209 249 P CA -1.154 61.980 63.100 0.055 0.000 0.776 249 P CB -1.243 30.489 31.700 0.054 0.000 0.876 250 P HA 0.000 nan 4.420 nan 0.000 0.216 250 P CA 0.000 63.119 63.100 0.031 0.000 0.800 250 P CB 0.000 31.716 31.700 0.026 0.000 0.726